# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_tmp _shelx_title 'Zn_Bipy3_Thio in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 584.92 _exptl_crystal_F_000 3216.00 _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 3915.17 3115.64 25.34 o 4 0 0 106675.76 101180.96 461.81 o 6 0 0 13109.07 13581.78 123.60 o 8 0 0 6565.34 6736.98 98.14 o 10 0 0 11854.12 11577.99 115.42 o 12 0 0 13981.46 13315.69 125.91 o 14 0 0 84.89 -54.03 94.69 o 16 0 0 20322.26 18913.40 170.83 o 18 0 0 19.64 85.59 123.60 o 20 0 0 6921.70 6313.41 147.79 o 22 0 0 29296.40 29372.86 213.57 o 24 0 0 555.56 36.17 170.83 o 1 1 0 69.15 43.20 14.98 o 3 1 0 60014.52 64665.41 367.24 o 5 1 0 47017.21 47872.72 353.30 o 7 1 0 8071.70 7751.61 86.63 o 9 1 0 7490.72 7084.75 157.01 o 11 1 0 4654.20 4451.66 98.14 o 13 1 0 15022.03 13223.65 142.03 o 15 1 0 5639.36 5617.30 133.97 o 17 1 0 1560.55 1051.95 130.51 o 19 1 0 25952.27 24632.99 191.68 o 21 1 0 385.27 1786.88 143.19 o 23 1 0 1189.68 43.43 165.07 o 0 2 0 102307.45 110483.30 4135.33 o 2 2 0 12803.55 14469.46 109.66 o 4 2 0 35845.98 35934.29 247.09 o 6 2 0 33553.43 32732.60 196.29 o 8 2 0 36519.99 35259.25 282.92 o 10 2 0 25670.14 25541.06 176.71 o 12 2 0 54.97 158.28 87.78 o 14 2 0 3022.99 2950.68 108.51 o 16 2 0 2053.96 2047.57 127.06 o 18 2 0 8.85 -195.83 122.34 o 20 2 0 420.31 542.68 147.79 o 22 2 0 3644.82 3391.30 165.07 o 24 2 0 35.27 -665.59 163.92 < 1 3 0 16529.04 16711.25 113.12 o 3 3 0 6238.06 6338.53 82.02 o 5 3 0 30.76 11.52 58.86 o 7 3 0 14287.64 14901.67 162.77 o 9 3 0 2174.89 1969.81 57.14 o 11 3 0 2432.48 2471.02 88.93 o 13 3 0 832.19 976.61 99.30 o 15 3 0 4954.65 5122.31 124.75 o 17 3 0 472.76 774.79 123.60 o 19 3 0 14313.41 14853.40 169.68 o 21 3 0 364.71 299.73 155.86 o 23 3 0 97.15 10.25 158.16 o 0 4 0 83.63 33.29 56.33 o 2 4 0 2764.35 2450.74 66.93 o 4 4 0 3.37 56.21 57.71 o 6 4 0 14032.70 13399.55 137.43 o 8 4 0 11177.93 11415.45 120.03 o 10 4 0 461.37 561.80 85.47 o 12 4 0 1755.25 1786.19 100.45 o 14 4 0 29.22 20.85 103.90 o 16 4 0 8709.83 7844.34 148.95 o 18 4 0 110.93 63.70 133.97 o 20 4 0 32.49 363.09 140.88 o 22 4 0 86.80 1989.62 159.31 o 1 5 0 1301.74 1519.29 68.08 o 3 5 0 11028.20 9944.66 98.14 o 5 5 0 12.30 14.74 68.08 o 7 5 0 34100.71 33100.41 224.05 o 9 5 0 7080.93 7193.61 93.54 o 11 5 0 6854.69 6669.94 116.58 o 13 5 0 4022.30 3794.59 124.75 o 15 5 0 15.66 234.53 118.88 o 17 5 0 3152.44 3494.17 142.03 o 19 5 0 3085.27 2708.09 146.64 o 21 5 0 1058.49 471.95 155.86 o 23 5 0 27.63 1029.02 168.53 o 0 6 0 12038.10 11071.14 767.77 o 2 6 0 12308.99 13552.29 133.97 o 4 6 0 3629.94 3360.08 87.78 o 6 6 0 20704.91 19946.11 174.40 o 8 6 0 12027.11 13130.34 131.67 o 10 6 0 46030.71 43470.82 258.61 o 12 6 0 5075.41 4880.06 123.60 o 14 6 0 8750.45 8152.13 138.58 o 16 6 0 18172.12 17015.47 177.86 o 18 6 0 1747.15 1934.68 145.49 o 20 6 0 1388.34 1528.27 151.25 o 22 6 0 4000.05 3711.08 173.25 o 1 7 0 443.71 601.77 73.95 o 3 7 0 104668.75 100892.16 573.89 o 5 7 0 303.36 370.81 83.17 o 7 7 0 50968.74 51895.74 277.16 o 9 7 0 13427.49 12689.15 112.66 o 11 7 0 3424.88 3141.21 117.73 o 13 7 0 15023.66 15488.81 166.22 o 15 7 0 1649.78 1794.60 133.97 o 17 7 0 124.11 740.23 139.73 o 19 7 0 13261.68 14189.89 177.86 o 21 7 0 1397.60 1296.62 169.68 o 0 8 0 31744.87 30235.55 2682.97 o 2 8 0 253.13 346.62 86.63 o 4 8 0 399.45 397.99 90.08 o 6 8 0 34094.99 30131.18 247.09 o 8 8 0 1320.53 1109.54 308.83 o 10 8 0 17592.47 18205.31 181.31 o 12 8 0 10071.95 9556.00 157.01 o 14 8 0 3296.99 3099.63 139.73 o 16 8 0 13026.17 13099.58 177.86 o 18 8 0 285.34 1649.00 154.70 o 20 8 0 177.05 101.14 157.01 o 1 9 0 578.09 513.65 90.08 o 3 9 0 15137.69 14204.63 146.64 o 5 9 0 553.10 625.27 102.75 o 7 9 0 30117.95 28270.11 198.59 o 9 9 0 8501.07 8571.09 147.79 o 11 9 0 1350.64 1218.63 127.06 o 13 9 0 2819.16 3388.07 144.34 o 15 9 0 257.36 292.71 146.64 o 17 9 0 6.35 -643.93 154.70 < 19 9 0 1888.97 1168.18 168.53 o 0 10 0 17005.01 15062.71 2394.76 o 2 10 0 9113.65 9209.84 137.43 o 4 10 0 2184.24 2647.61 124.75 o 6 10 0 726.13 672.85 116.58 o 8 10 0 11446.75 12284.13 299.62 o 10 10 0 525.02 258.38 124.75 o 12 10 0 891.99 663.86 136.27 o 14 10 0 1027.58 656.03 144.34 o 16 10 0 288.84 1576.31 163.92 o 18 10 0 542.17 1320.92 172.10 o 1 11 0 130.87 -3.69 110.82 o 3 11 0 394.91 450.06 120.03 o 5 11 0 462.91 455.48 123.60 o 7 11 0 5321.12 6132.44 140.88 o 9 11 0 456.83 1147.90 135.12 o 11 11 0 0.63 -11.52 133.97 o 13 11 0 3591.45 3933.51 157.01 o 15 11 0 1103.25 1570.66 163.92 o 17 11 0 571.20 430.59 161.62 o 0 12 0 15623.10 14995.90 2767.18 o 2 12 0 304.93 390.97 125.91 o 4 12 0 7044.44 6789.39 148.95 o 6 12 0 18.68 -326.00 131.67 o 8 12 0 116.70 576.54 419.77 o 10 12 0 1786.99 1598.89 148.95 o 12 12 0 324.47 1281.76 147.79 o 14 12 0 1007.97 2187.76 158.16 o 16 12 0 61.66 -2503.73 181.31 < 1 13 0 36.99 383.59 131.67 o 3 13 0 9964.78 11438.49 161.62 o 5 13 0 1316.92 838.38 132.82 o 7 13 0 2922.57 3208.95 152.40 o 9 13 0 6022.97 5606.93 166.22 o 11 13 0 153.78 -215.53 158.16 o 13 13 0 7090.91 6943.98 183.62 o 0 14 0 20602.33 25008.87 7928.43 o 2 14 0 295.70 52.18 147.79 o 4 14 0 9396.56 8556.69 176.71 o 6 14 0 9102.97 9358.33 172.10 o 8 14 0 111.20 38.13 192.26 o 10 14 0 11418.21 12400.47 192.83 o 12 14 0 3420.89 2430.12 175.55 o 1 15 0 910.47 1362.39 148.95 o 3 15 0 19518.93 20125.01 215.87 o 5 15 0 824.01 -508.46 159.31 < 7 15 0 11893.13 10478.58 190.53 o 9 15 0 1128.32 534.84 162.77 o 0 16 0 16397.90 14885.54 195.14 o 2 16 0 756.84 95.03 161.62 o -23 1 1 1514.70 1928.23 159.31 o -21 1 1 3253.96 4082.23 155.86 o -19 1 1 4464.45 4447.39 140.88 o -17 1 1 228.16 354.57 120.03 o -15 1 1 5882.75 5841.93 123.60 o -13 1 1 4522.25 5401.54 109.66 o -11 1 1 234.25 142.03 77.41 o -9 1 1 263.16 365.28 46.08 o -7 1 1 38926.15 39021.36 277.16 o -5 1 1 10607.06 9587.56 76.26 o -3 1 1 29958.57 31366.17 221.75 o 1 1 1 4437.04 5502.11 51.95 o 3 1 1 6724.24 7382.06 70.38 o 5 1 1 169136.30 174926.38 817.53 o 7 1 1 4332.21 4539.55 82.02 o 9 1 1 12655.41 12977.82 86.97 o 11 1 1 20621.65 19322.68 155.86 o 13 1 1 2391.57 2107.70 100.45 o 15 1 1 186.57 263.33 109.66 o 17 1 1 4474.06 4506.03 131.67 o 19 1 1 7314.90 7527.67 159.31 o 21 1 1 1277.03 2624.69 154.70 o 23 1 1 1208.24 712.70 166.22 o -24 2 1 144.87 -584.72 153.55 < -22 2 1 10644.01 10801.24 173.25 o -20 2 1 166.44 341.43 135.12 o -18 2 1 2183.01 2412.96 137.43 o -16 2 1 10321.89 9381.48 150.10 o -14 2 1 1753.29 1789.65 105.06 o -12 2 1 8366.60 9214.91 114.27 o -10 2 1 17500.82 16219.14 146.64 o -8 2 1 39063.28 37768.86 270.24 o -6 2 1 27666.65 25398.80 182.47 o -4 2 1 52659.02 53805.42 341.78 o -2 2 1 2487.26 3834.56 73.95 o 0 2 1 63163.05 67761.46 1548.66 o 2 2 1 56787.70 58547.25 371.84 o 4 2 1 45796.34 48005.31 305.95 o 6 2 1 92280.87 91946.47 549.59 o 8 2 1 18697.30 18701.67 160.46 o 10 2 1 31277.94 27405.24 202.05 o 12 2 1 41.51 181.89 87.78 o 14 2 1 844.46 975.80 102.75 o 16 2 1 20485.40 20100.13 170.83 o 18 2 1 823.76 1071.42 132.82 o 20 2 1 24.36 223.13 138.58 o 22 2 1 7949.15 8705.75 177.86 o -23 3 1 39.57 1815.34 161.62 o -21 3 1 319.35 222.21 143.19 o -19 3 1 13510.60 12590.89 170.83 o -17 3 1 1390.91 1458.81 129.36 o -15 3 1 16654.27 15726.46 158.16 o -13 3 1 18629.13 16615.40 154.70 o -11 3 1 241.31 148.14 79.71 o -9 3 1 25699.66 24293.98 246.51 o -7 3 1 12047.66 11782.00 121.30 o -5 3 1 27524.47 27840.10 185.92 o -3 3 1 90879.41 94045.30 556.50 o -1 3 1 83718.98 89945.44 515.03 o 1 3 1 1123.72 1444.53 55.41 o 3 3 1 10274.31 11015.04 109.66 o 5 3 1 29917.81 29129.80 199.75 o 7 3 1 34962.38 34244.63 217.02 o 9 3 1 34915.77 34625.80 159.20 o 11 3 1 473.32 365.74 87.78 o 13 3 1 43897.47 43560.79 248.24 o 15 3 1 189.99 337.29 117.73 o 17 3 1 12.94 191.45 128.21 o 19 3 1 20834.66 21797.73 183.62 o 21 3 1 805.27 -110.01 151.25 o 23 3 1 6341.17 5847.46 177.86 o -24 4 1 1123.15 -560.65 166.22 < -22 4 1 26586.68 29057.12 207.81 o -20 4 1 411.09 158.97 144.34 o -18 4 1 7508.86 7662.33 150.10 o -16 4 1 16773.97 15421.42 174.40 o -14 4 1 1429.47 1056.90 108.51 o -12 4 1 535.62 456.40 96.99 o -10 4 1 16630.48 15825.29 144.34 o -8 4 1 349.94 286.14 73.95 o -6 4 1 32101.02 30048.13 200.90 o -4 4 1 1203.86 1065.54 60.02 o -2 4 1 45918.51 48017.86 305.95 o 0 4 1 73149.59 74054.14 1829.85 o 2 4 1 69.00 55.18 55.41 o 4 4 1 195.04 353.41 61.17 o 6 4 1 6704.35 6331.73 107.36 o 8 4 1 6932.02 6573.18 103.90 o 10 4 1 9744.86 9721.99 123.60 o 12 4 1 18387.75 18055.90 168.53 o 14 4 1 1205.28 1160.00 116.58 o 16 4 1 30190.22 31597.48 200.90 o 18 4 1 2150.76 2808.53 136.27 o 20 4 1 364.16 766.73 148.95 o 22 4 1 5569.83 4249.72 172.10 o -23 5 1 300.58 1559.49 160.46 o -21 5 1 12.75 50.45 155.86 o -19 5 1 8294.07 8274.47 169.68 o -17 5 1 133.19 268.63 128.21 o -15 5 1 6478.00 6044.44 143.19 o -13 5 1 11439.63 11217.66 147.79 o -11 5 1 3556.42 3904.95 106.21 o -9 5 1 20513.12 20249.99 212.99 o -7 5 1 127.53 66.12 76.26 o -5 5 1 16630.46 15637.30 143.19 o -3 5 1 129151.85 126998.72 778.25 o -1 5 1 8525.51 8462.93 101.60 o 1 5 1 1101.90 1078.44 69.23 o 3 5 1 8257.00 7539.07 92.39 o 5 5 1 2794.08 2842.40 79.71 o 7 5 1 55562.28 52434.04 349.84 o 9 5 1 3207.49 3082.00 71.42 o 11 5 1 112.68 318.16 94.69 o 13 5 1 11060.94 10318.46 148.95 o 15 5 1 8042.29 8419.50 154.70 o 17 5 1 329.86 321.97 132.82 o 19 5 1 31229.17 31093.28 208.96 o 21 5 1 133.06 -15.78 161.62 o -22 6 1 10187.15 11074.02 182.47 o -20 6 1 5119.02 4103.31 168.53 o -18 6 1 2049.33 2257.10 142.03 o -16 6 1 3449.84 3833.87 146.64 o -14 6 1 149.24 188.23 116.58 o -12 6 1 12120.70 12366.49 144.34 o -10 6 1 4657.85 4224.95 118.88 o -8 6 1 673.39 733.21 87.78 o -6 6 1 21535.76 21055.20 174.40 o -4 6 1 255.01 156.66 68.08 o -2 6 1 7848.80 7772.46 99.30 o 0 6 1 15303.81 14375.00 568.37 o 2 6 1 11861.13 12445.97 130.51 o 4 6 1 10674.17 11090.26 118.88 o 6 6 1 1076.04 1080.75 83.17 o 8 6 1 6504.23 6994.55 121.30 o 10 6 1 13245.42 14461.05 143.19 o 12 6 1 3753.45 3915.31 125.91 o 14 6 1 2146.13 1831.92 118.88 o 16 6 1 9142.70 8721.88 162.77 o 18 6 1 936.80 1573.08 136.27 o 20 6 1 1773.26 2186.26 161.62 o 22 6 1 1018.88 76.83 167.38 o -21 7 1 1428.34 654.53 162.77 o -19 7 1 349.01 223.25 155.86 o -17 7 1 328.77 31.68 139.73 o -15 7 1 2650.84 3032.47 138.58 o -13 7 1 766.97 787.69 121.30 o -11 7 1 256.58 61.63 105.06 o -9 7 1 832.52 1031.67 111.97 o -7 7 1 1405.43 1350.53 93.54 o -5 7 1 3064.88 2678.48 98.14 o -3 7 1 15416.22 14756.64 139.73 o -1 7 1 2782.55 2885.02 85.47 o 1 7 1 52.07 -12.10 76.26 o 3 7 1 575.72 396.38 80.87 o 5 7 1 3914.28 4140.06 100.45 o 7 7 1 629.77 773.29 96.99 o 9 7 1 266.74 148.14 111.97 o 11 7 1 281.98 -68.89 108.51 o 13 7 1 1856.95 1367.12 125.91 o 15 7 1 93.72 563.99 136.27 o 17 7 1 507.77 558.69 142.03 o 19 7 1 65.20 -355.95 151.25 o 21 7 1 3.76 -359.52 157.01 o -20 8 1 686.76 -463.42 159.31 o -18 8 1 7610.59 7664.75 168.53 o -16 8 1 2328.66 2243.63 147.79 o -14 8 1 1.05 38.71 128.21 o -12 8 1 257.66 350.88 121.30 o -10 8 1 13112.36 11883.60 155.86 o -8 8 1 52.70 -124.64 162.77 o -6 8 1 1301.68 1035.24 105.06 o -4 8 1 980.84 1128.55 90.08 o -2 8 1 762.20 698.07 86.63 o 0 8 1 1555.38 1597.27 103.21 o 2 8 1 5232.97 5143.97 109.66 o 4 8 1 471.79 389.47 91.23 o 6 8 1 1367.33 1103.90 100.45 o 8 8 1 11.28 10.48 66.93 o 10 8 1 9.20 59.32 114.27 o 12 8 1 3207.52 3344.18 125.91 o 14 8 1 358.71 -39.97 130.51 o 16 8 1 7063.38 6966.79 161.62 o 18 8 1 3113.20 3707.16 168.53 o 20 8 1 454.54 709.25 168.53 o -19 9 1 7709.13 7868.53 183.62 o -17 9 1 815.46 237.41 154.70 o -15 9 1 2883.91 2436.80 145.49 o -13 9 1 4567.69 4465.48 144.34 o -11 9 1 6585.25 6478.83 139.73 o -9 9 1 5413.07 5328.16 133.97 o -7 9 1 4138.76 3624.80 125.91 o -5 9 1 3688.74 3919.23 118.88 o -3 9 1 12770.83 12549.19 146.64 o -1 9 1 46.49 228.66 92.39 o 1 9 1 49.28 123.83 93.54 o 3 9 1 17142.12 16023.89 153.55 o 5 9 1 4288.07 3768.21 113.12 o 7 9 1 10291.34 10076.79 151.25 o 9 9 1 6594.73 7814.85 148.95 o 11 9 1 1488.45 1722.26 122.34 o 13 9 1 12120.67 10854.58 163.92 o 15 9 1 3358.46 3349.83 153.55 o 17 9 1 1772.67 1601.19 163.92 o 19 9 1 6141.00 4751.50 181.31 o -18 10 1 1837.37 1908.07 174.40 o -16 10 1 11260.49 13771.05 189.38 o -14 10 1 79.06 834.92 139.73 o -12 10 1 10120.97 9754.25 160.46 o -10 10 1 9072.72 8516.84 151.25 o -8 10 1 30.61 83.17 196.29 o -6 10 1 15461.98 15622.44 167.38 o -4 10 1 170.68 148.37 108.51 o -2 10 1 14896.37 15380.41 159.31 o 0 10 1 38827.79 34761.39 3111.03 o 2 10 1 2631.29 2340.85 117.73 o 4 10 1 33478.26 33538.03 220.48 o 6 10 1 1346.99 1601.42 116.58 o 8 10 1 1688.83 1786.77 118.30 o 10 10 1 6457.63 6695.97 148.95 o 12 10 1 6171.27 6823.49 152.40 o 14 10 1 12.86 170.03 146.64 o 16 10 1 16584.01 17746.14 193.99 o 18 10 1 93.58 -297.89 167.38 o -17 11 1 295.65 695.19 162.77 o -15 11 1 1581.31 985.83 157.01 o -13 11 1 6325.15 6393.36 155.86 o -11 11 1 5680.43 5095.36 151.25 o -9 11 1 3484.69 3986.16 145.49 o -7 11 1 4053.26 4297.64 132.82 o -5 11 1 2695.56 2471.59 128.21 o -3 11 1 56727.29 55118.74 273.70 o -1 11 1 1603.99 1635.98 121.30 o 1 11 1 3015.01 2677.10 127.06 o 3 11 1 7744.28 7149.95 144.34 o 5 11 1 1169.58 1734.70 125.91 o 7 11 1 12633.82 13215.35 162.77 o 9 11 1 20531.01 19940.35 188.23 o 11 11 1 459.41 447.41 139.73 o 13 11 1 3989.50 3969.69 163.92 o 15 11 1 452.84 -70.15 153.55 o 17 11 1 144.11 991.82 174.40 o -16 12 1 6466.67 6631.00 191.68 o -14 12 1 2149.14 2912.44 163.92 o -12 12 1 1239.19 1956.10 157.01 o -10 12 1 7926.56 7574.67 168.53 o -8 12 1 7302.14 7882.12 111.39 o -6 12 1 13511.57 14162.01 172.10 o -4 12 1 40.50 366.89 120.03 o -2 12 1 3083.67 2490.02 130.51 o 0 12 1 13358.33 13772.66 1835.03 o 2 12 1 12.65 431.28 123.60 o 4 12 1 3679.90 4271.84 136.27 o 6 12 1 2402.34 2363.43 132.82 o 8 12 1 734.15 1249.62 95.84 o 10 12 1 5882.15 5906.20 168.53 o 12 12 1 5728.72 6854.59 166.22 o 14 12 1 2073.85 2529.42 167.38 o 16 12 1 11266.80 8523.98 197.44 o -13 13 1 3028.78 4616.04 187.07 o -11 13 1 336.44 604.31 154.70 o -9 13 1 1959.99 1442.22 154.70 o -7 13 1 2926.77 3919.23 146.64 o -5 13 1 1.85 -85.70 136.27 o -3 13 1 23060.57 24255.62 196.29 o -1 13 1 4.92 698.76 128.21 o 1 13 1 1403.22 1432.20 125.91 o 3 13 1 7090.42 6432.87 151.25 o 5 13 1 929.23 1631.83 139.73 o 7 13 1 8659.52 9713.01 159.31 o 9 13 1 978.19 702.45 157.01 o 11 13 1 232.17 -1291.20 161.62 < 13 13 1 3470.46 3236.94 175.55 o -12 14 1 18.64 290.17 172.10 o -10 14 1 2039.37 3062.65 169.68 o -8 14 1 224.76 -146.18 1019.58 o -6 14 1 829.44 466.19 151.25 o -4 14 1 151.78 609.49 144.34 o -2 14 1 750.81 151.94 146.64 o 0 14 1 55.03 437.16 145.84 o 2 14 1 1059.88 916.13 144.34 o 4 14 1 2221.86 3364.92 160.46 o 6 14 1 731.65 728.71 158.16 o 8 14 1 46.30 1065.08 109.20 o 10 14 1 323.98 302.50 173.25 o -9 15 1 400.39 -2010.01 165.07 < -7 15 1 110.44 -566.87 162.77 < -5 15 1 747.47 359.75 160.46 o -3 15 1 234.98 1245.59 165.07 o -1 15 1 171.29 1261.37 153.55 o 1 15 1 39.93 427.71 154.70 o 3 15 1 63.21 -346.85 152.40 o 5 15 1 853.98 2118.64 163.92 o 7 15 1 1383.21 2184.19 167.38 o -4 16 1 552.72 1589.33 163.92 o 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