# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_JZ1127.hkl _shelx_title ' diiodo-bis(nicotinamide-N1-acetato)zinc(II)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 460.87 _exptl_crystal_F_000 1296.00 _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 16585.48 18390.62 258.56 o 4 0 0 116514.36 121548.11 1105.40 o 6 0 0 14455.43 15392.42 121.62 o 8 0 0 73272.90 72984.82 984.75 o 10 0 0 43310.82 42081.63 283.99 o 12 0 0 2082.22 2097.03 58.51 o 14 0 0 10439.87 9895.17 131.74 o 16 0 0 3785.03 3565.12 85.79 o 1 1 0 12797.11 12565.55 358.47 o 3 1 0 6929.12 6711.10 80.90 o 5 1 0 28318.64 27635.18 221.18 o 7 1 0 3940.81 4296.13 91.44 o 9 1 0 33656.61 33966.48 232.46 o 11 1 0 80.82 95.77 10.85 o 13 1 0 3171.35 3359.17 451.17 o 15 1 0 4620.26 4444.48 65.33 o 17 1 0 2408.73 2283.46 45.65 o 0 2 0 96457.95 92366.30 783.49 o 2 2 0 20015.29 20610.66 606.61 o 4 2 0 170361.97 153908.66 5895.17 o 6 2 0 47103.50 44672.53 756.60 o 8 2 0 10958.34 10606.50 166.59 o 10 2 0 16563.67 16963.10 203.65 o 12 2 0 8674.17 8583.38 253.41 o 14 2 0 20964.28 20766.56 320.52 o 16 2 0 201.10 202.70 15.54 o 1 3 0 43342.50 42633.45 401.00 o 3 3 0 9863.70 9520.92 236.03 o 5 3 0 83327.33 77641.85 897.16 o 7 3 0 182.71 155.63 35.16 o 9 3 0 17653.30 16803.14 277.60 o 11 3 0 695.04 753.02 28.81 o 13 3 0 10767.22 11232.48 103.47 o 15 3 0 1238.22 1302.62 39.76 o 17 3 0 1002.62 1033.28 64.87 o 0 4 0 56864.28 51629.65 694.11 o 2 4 0 19013.37 18477.09 351.20 o 4 4 0 10636.81 9885.86 331.34 o 6 4 0 238.63 285.64 18.95 o 8 4 0 17368.05 15994.36 337.00 o 10 4 0 23695.40 22939.74 260.00 o 12 4 0 679.93 677.28 17.33 o 14 4 0 3397.17 3520.55 161.62 o 16 4 0 654.69 691.61 45.35 o 1 5 0 15886.25 15072.21 124.85 o 3 5 0 40.23 95.53 43.65 o 5 5 0 14444.33 14215.54 437.26 o 7 5 0 1132.94 1179.19 117.23 o 9 5 0 15390.21 14586.42 327.49 o 11 5 0 4095.14 4104.76 117.81 o 13 5 0 1371.57 1420.13 31.69 o 15 5 0 6.41 11.16 28.46 o 0 6 0 4319.62 3889.25 68.04 o 2 6 0 249.74 278.92 14.26 o 4 6 0 23422.35 22798.27 556.82 o 6 6 0 5496.55 5472.99 271.35 o 8 6 0 1684.60 1635.60 119.17 o 10 6 0 1344.66 1356.35 64.58 o 12 6 0 2435.17 2223.49 45.04 o 14 6 0 4279.19 4224.25 132.87 o 1 7 0 449.54 430.30 12.69 o 3 7 0 1969.48 1868.67 36.85 o 5 7 0 5028.78 5011.49 166.74 o 7 7 0 932.02 1013.24 38.81 o 9 7 0 6.47 -14.32 23.18 o 11 7 0 6.29 7.90 24.69 o 0 8 0 4019.71 3821.14 80.19 o 2 8 0 1157.40 1130.11 33.19 o 4 8 0 359.64 426.63 20.09 o 6 8 0 257.73 291.70 16.28 o 8 8 0 908.95 1039.29 91.74 o 10 8 0 1282.96 1351.93 56.11 o 1 9 0 868.94 844.96 19.84 o 3 9 0 4.59 32.54 20.95 o 5 9 0 200.49 309.61 61.73 o -17 1 1 1112.19 1081.54 32.44 o -15 1 1 2343.01 2340.72 46.05 o -13 1 1 3725.95 3737.02 54.93 o -11 1 1 246.92 289.59 15.13 o -9 1 1 4694.50 4717.60 51.51 o -7 1 1 2835.07 2790.78 55.91 o -5 1 1 5647.81 5452.09 198.87 o -3 1 1 1071.13 1029.50 31.37 o -1 1 1 10611.50 11284.32 120.94 o 1 1 1 26988.51 27024.24 596.04 o 3 1 1 61428.14 57289.20 803.75 o 5 1 1 4865.29 4802.18 38.78 o 7 1 1 1958.93 1989.16 30.91 o 9 1 1 8581.51 8628.75 327.41 o 11 1 1 10332.97 10403.41 257.01 o 13 1 1 425.48 433.88 14.78 o 15 1 1 147.20 179.18 17.94 o 17 1 1 814.68 797.17 34.84 o -16 2 1 5.18 137.08 62.99 o -14 2 1 858.65 860.43 19.64 o -12 2 1 1558.36 1759.61 35.38 o -10 2 1 3471.71 3473.90 176.29 o -8 2 1 19456.30 19763.98 511.04 o -6 2 1 322.92 309.82 8.13 o -4 2 1 20074.90 20600.56 229.50 o -2 2 1 4871.31 4965.46 208.02 o 0 2 1 38635.32 39759.24 320.88 o 2 2 1 21676.65 22843.14 521.79 o 4 2 1 149.36 166.02 6.65 o 6 2 1 819.62 800.12 16.43 o 8 2 1 7324.47 7546.81 62.65 o 10 2 1 859.69 921.10 19.83 o 12 2 1 170.79 162.83 12.83 o 14 2 1 963.12 976.95 21.36 o 16 2 1 778.05 728.58 23.99 o -17 3 1 1.01 16.80 39.16 o -15 3 1 175.03 193.49 17.41 o -13 3 1 5176.25 5286.27 71.60 o -11 3 1 12539.62 12608.37 350.60 o -9 3 1 1084.84 1109.45 24.71 o -7 3 1 328.54 386.04 26.53 o -5 3 1 8090.42 7469.16 252.50 o -3 3 1 30819.41 30693.64 780.04 o -1 3 1 898.89 1114.37 41.36 o 1 3 1 849.72 1050.09 34.84 o 3 3 1 7872.65 7726.65 398.35 o 5 3 1 54376.70 54516.14 2003.16 o 7 3 1 13955.81 13546.11 231.57 o 9 3 1 242.44 282.60 41.38 o 11 3 1 369.40 390.48 13.89 o 13 3 1 2066.39 2098.15 41.17 o 15 3 1 3844.15 3943.75 66.01 o -16 4 1 94.03 111.55 17.23 o -14 4 1 1692.82 1790.76 36.44 o -12 4 1 3409.03 3357.79 115.83 o -10 4 1 203.89 235.36 12.45 o -8 4 1 2957.86 3058.70 87.82 o -6 4 1 1284.79 1273.43 26.11 o -4 4 1 46544.04 47848.28 717.09 o -2 4 1 5483.30 5556.34 90.99 o 0 4 1 11074.95 11658.52 143.11 o 2 4 1 1340.58 1364.54 24.04 o 4 4 1 4504.21 4106.50 145.32 o 6 4 1 18982.92 18664.10 404.54 o 8 4 1 2262.11 2114.56 117.48 o 10 4 1 6123.94 6040.84 65.71 o 12 4 1 1165.34 1174.06 53.17 o 14 4 1 6656.39 6734.80 84.58 o 16 4 1 533.97 552.08 49.16 o -15 5 1 1062.90 1036.39 29.82 o -13 5 1 2236.47 2193.52 70.42 o -11 5 1 12.93 20.60 14.47 o -9 5 1 21531.42 20609.68 345.81 o -7 5 1 8379.25 7966.82 309.77 o -5 5 1 1826.36 1837.86 33.36 o -3 5 1 2507.59 2594.61 36.56 o -1 5 1 5724.66 5854.71 151.52 o 1 5 1 37155.50 36690.40 220.30 o 3 5 1 515.32 526.93 46.70 o 5 5 1 2823.94 2772.96 139.49 o 7 5 1 5252.69 4989.72 235.01 o 9 5 1 8513.08 8006.71 267.71 o 11 5 1 2018.72 2092.42 39.71 o 13 5 1 178.61 175.80 15.01 o 15 5 1 429.11 443.86 21.90 o -14 6 1 1478.72 1343.11 63.77 o -12 6 1 1540.25 1437.69 29.73 o -10 6 1 2710.81 2735.22 110.05 o -8 6 1 14831.52 14599.31 579.42 o -6 6 1 1717.75 1669.08 129.13 o -4 6 1 12975.04 13044.41 95.08 o -2 6 1 841.66 866.90 53.69 o 0 6 1 37766.37 36184.45 222.99 o 2 6 1 13363.09 12938.41 215.72 o 4 6 1 9942.83 9782.67 277.69 o 6 6 1 12721.20 12855.92 341.54 o 8 6 1 4231.89 4224.41 232.56 o 10 6 1 14870.43 14383.75 528.68 o 12 6 1 3.69 -2.56 25.02 o 14 6 1 579.81 576.68 21.72 o -11 7 1 997.82 955.64 23.33 o -9 7 1 1845.78 1893.68 40.26 o -7 7 1 321.74 303.97 15.87 o -5 7 1 5562.70 5877.32 270.72 o -3 7 1 9953.20 9554.90 84.53 o -1 7 1 1280.18 1235.85 32.46 o 1 7 1 7251.16 7038.46 69.81 o 3 7 1 967.86 907.93 24.00 o 5 7 1 12541.44 12703.34 410.65 o 7 7 1 736.75 873.40 26.60 o 9 7 1 1368.11 1431.16 29.83 o 11 7 1 309.73 341.07 24.11 o -10 8 1 112.97 116.90 18.32 o -8 8 1 4032.07 4258.88 230.07 o -6 8 1 2065.59 2217.63 81.14 o -4 8 1 24656.53 24350.88 156.54 o -2 8 1 1767.85 1746.16 58.04 o 0 8 1 7905.33 7841.76 80.28 o 2 8 1 1006.59 1003.12 21.93 o 4 8 1 10163.06 9694.92 96.33 o 6 8 1 8538.49 9104.64 296.27 o 8 8 1 819.33 775.52 38.19 o 10 8 1 3149.01 3144.37 147.74 o -5 9 1 799.04 905.34 30.08 o -3 9 1 1552.14 1612.10 39.77 o -1 9 1 1164.46 1239.80 27.68 o 1 9 1 8862.46 8479.67 91.01 o 3 9 1 0.69 -4.86 19.01 o 5 9 1 3471.18 3447.08 138.60 o -16 0 2 8008.09 7902.16 124.62 o -14 0 2 48.56 89.70 17.75 o -12 0 2 15087.67 14969.04 147.55 o -10 0 2 12395.99 12857.05 124.39 o -8 0 2 115182.48 114495.23 1274.74 o -6 0 2 11841.21 11368.12 94.48 o -4 0 2 82351.80 83484.20 807.54 o -2 0 2 8582.13 8608.03 53.30 o 0 0 2 56191.20 66515.11 472.48 o 2 0 2 130657.47 122362.90 914.44 o 4 0 2 9322.45 10419.07 79.72 o 6 0 2 85422.00 83682.59 969.25 o 8 0 2 21289.00 22377.41 162.25 o 10 0 2 67062.52 65407.25 359.87 o 12 0 2 15510.89 15321.20 152.28 o 14 0 2 2441.94 2344.17 66.28 o 16 0 2 760.16 655.54 27.00 o -17 1 2 4403.31 4251.11 103.03 o -15 1 2 2239.03 2228.63 42.97 o -13 1 2 17743.35 16904.56 119.73 o -11 1 2 7748.24 7728.45 72.56 o -9 1 2 24804.13 25121.94 200.39 o -7 1 2 38985.57 39545.77 1554.98 o -5 1 2 402.31 446.43 23.13 o -3 1 2 156186.25 147662.42 6739.60 o -1 1 2 280.51 312.81 54.60 o 1 1 2 92428.70 93510.27 1942.75 o 3 1 2 45193.79 44206.63 685.11 o 5 1 2 37899.50 37429.75 896.16 o 7 1 2 19581.30 20668.66 107.88 o 9 1 2 10148.53 10075.53 381.03 o 11 1 2 22911.69 23249.10 771.42 o 13 1 2 5847.46 5800.08 90.75 o 15 1 2 4672.29 4506.32 90.45 o 17 1 2 143.62 191.24 17.29 o -16 2 2 1048.33 1059.92 22.59 o -14 2 2 5107.30 4995.11 140.62 o -12 2 2 36675.27 37632.94 191.00 o -10 2 2 3152.18 3370.36 58.91 o -8 2 2 25152.86 24856.53 795.92 o -6 2 2 766.71 866.10 37.90 o -4 2 2 156636.33 143351.02 3955.18 o -2 2 2 46429.46 45081.16 534.64 o 0 2 2 27468.18 27923.20 265.18 o 2 2 2 104185.51 99570.16 716.48 o 4 2 2 45765.10 42597.74 838.82 o 6 2 2 144329.36 135983.23 4639.41 o 8 2 2 725.81 735.38 64.63 o 10 2 2 11151.04 11540.98 89.44 o 12 2 2 195.05 237.18 15.13 o 14 2 2 18598.23 18201.82 398.44 o 16 2 2 5572.24 5468.86 225.73 o -17 3 2 3463.38 3436.67 75.21 o -15 3 2 420.77 458.45 26.39 o -13 3 2 12082.83 12398.39 359.27 o -11 3 2 3620.00 3482.24 143.33 o -9 3 2 4911.69 4787.32 124.61 o -7 3 2 15545.68 14335.31 408.02 o -5 3 2 7470.07 6860.19 197.43 o -3 3 2 59810.83 56289.61 581.17 o -1 3 2 2119.71 2096.18 25.27 o 1 3 2 35807.05 34128.49 386.67 o 3 3 2 2054.81 2449.17 34.88 o 5 3 2 17243.30 15755.71 377.39 o 7 3 2 20585.53 19927.42 107.52 o 9 3 2 2372.82 2270.88 38.73 o 11 3 2 12043.86 12335.37 97.88 o 13 3 2 119.32 209.75 14.57 o 15 3 2 4910.12 5051.91 74.34 o -16 4 2 2605.00 2734.00 52.70 o -14 4 2 802.34 898.56 20.64 o -12 4 2 2174.63 2262.64 46.37 o -10 4 2 3730.67 3562.57 81.07 o -8 4 2 60520.37 57402.15 793.20 o -6 4 2 10931.56 10565.96 496.37 o -4 4 2 24197.59 23496.36 539.45 o -2 4 2 10914.59 10984.08 211.54 o 0 4 2 54162.16 51492.37 819.04 o 2 4 2 60943.01 57079.09 953.47 o 4 4 2 3990.96 3884.39 94.42 o 6 4 2 9211.42 8792.50 281.65 o 8 4 2 7462.06 7036.71 206.85 o 10 4 2 26164.20 25143.94 254.98 o 12 4 2 2141.61 2224.28 43.79 o 14 4 2 1602.07 1617.51 33.23 o 16 4 2 559.59 601.79 29.07 o -15 5 2 508.55 552.20 21.14 o -13 5 2 1336.13 1360.60 47.47 o -11 5 2 1712.46 1527.39 70.05 o -9 5 2 1479.30 1536.02 164.23 o -7 5 2 15104.94 14187.22 584.14 o -5 5 2 149.62 158.86 9.46 o -3 5 2 8014.48 7669.56 92.20 o -1 5 2 1025.43 1092.46 35.42 o 1 5 2 55229.04 53663.95 747.90 o 3 5 2 5945.71 5760.46 148.92 o 5 5 2 3309.23 3010.83 90.78 o 7 5 2 8606.21 8312.83 150.26 o 9 5 2 4142.18 3940.58 191.03 o 11 5 2 7637.15 7476.96 226.01 o 13 5 2 117.63 128.87 14.98 o 15 5 2 1866.57 2103.78 47.62 o -14 6 2 2306.26 2307.36 96.11 o -12 6 2 3818.41 3849.86 156.18 o -10 6 2 3.84 43.71 15.27 o -8 6 2 3651.97 3641.30 222.34 o -6 6 2 3129.97 3262.77 157.40 o -4 6 2 17936.39 17680.79 271.74 o -2 6 2 8043.69 7815.96 222.88 o 0 6 2 3153.71 2973.26 42.61 o 2 6 2 681.17 623.03 13.50 o 4 6 2 7020.95 6863.75 150.87 o 6 6 2 8165.95 8076.31 278.95 o 8 6 2 392.26 466.48 29.54 o 10 6 2 451.66 494.39 38.31 o 12 6 2 102.80 83.40 14.20 o -11 7 2 1696.87 1755.19 79.42 o -9 7 2 757.05 840.26 19.52 o -7 7 2 1594.45 1525.93 75.40 o -5 7 2 2282.43 2367.12 105.03 o -3 7 2 12775.84 12217.79 95.66 o -1 7 2 2386.18 2334.93 42.35 o 1 7 2 630.57 584.93 30.08 o 3 7 2 2.42 77.67 45.99 o 5 7 2 5977.72 5973.31 216.99 o 7 7 2 4774.56 4977.88 116.36 o 9 7 2 362.26 340.54 15.82 o 11 7 2 403.61 478.08 21.03 o -10 8 2 338.39 403.35 20.33 o -8 8 2 1105.30 1185.93 99.60 o -6 8 2 237.52 250.13 15.67 o -4 8 2 77.56 97.99 17.41 o -2 8 2 15.98 32.57 20.22 o 0 8 2 3033.36 2962.20 50.40 o 2 8 2 2632.53 2610.28 48.71 o 4 8 2 23.08 106.50 14.66 o 6 8 2 663.53 735.10 68.53 o 8 8 2 33.93 58.88 17.94 o 10 8 2 1743.02 1915.69 90.15 o -5 9 2 92.10 94.46 52.42 o -3 9 2 99.67 134.71 16.13 o -1 9 2 1179.40 1166.09 24.45 o 1 9 2 971.62 969.09 22.05 o 3 9 2 1607.24 1550.58 78.74 o 5 9 2 363.88 356.78 20.09 o -17 1 3 888.56 883.95 22.78 o -15 1 3 2300.41 2248.60 42.57 o -13 1 3 153.30 243.03 63.67 o -11 1 3 394.42 348.60 16.41 o -9 1 3 1909.11 1805.00 33.02 o -7 1 3 16529.19 17390.16 384.04 o -5 1 3 31510.83 33186.53 1822.05 o -3 1 3 9707.80 10385.39 249.22 o -1 1 3 13598.22 14370.43 259.06 o 1 1 3 24343.60 23963.68 224.90 o 3 1 3 15549.83 15712.61 345.96 o 5 1 3 2779.18 3238.01 149.11 o 7 1 3 1520.31 1521.92 28.32 o 9 1 3 5335.11 5699.00 102.83 o 11 1 3 5687.57 5828.73 64.14 o 13 1 3 1069.92 1039.92 21.42 o 15 1 3 1791.66 1743.88 95.07 o 17 1 3 322.66 313.76 31.41 o -16 2 3 930.37 881.54 20.83 o -14 2 3 5.94 35.03 17.20 o -12 2 3 1571.16 1589.38 34.60 o -10 2 3 2182.20 2476.17 114.17 o -8 2 3 3574.44 3296.65 101.58 o -6 2 3 1701.93 1575.34 29.72 o -4 2 3 7770.42 7720.99 163.67 o -2 2 3 6255.21 7092.46 125.55 o 0 2 3 587.74 647.21 67.24 o 2 2 3 72419.35 71994.07 509.82 o 4 2 3 29.54 123.70 56.63 o 6 2 3 364.36 355.98 36.45 o 8 2 3 19.38 49.47 20.48 o 10 2 3 1927.78 1999.33 38.80 o 12 2 3 666.59 603.99 16.40 o 14 2 3 340.25 350.06 18.22 o 16 2 3 359.27 367.71 20.56 o -17 3 3 134.93 138.86 24.10 o -15 3 3 395.10 363.05 25.85 o -13 3 3 4164.71 4256.37 116.62 o -11 3 3 5750.14 5794.23 301.54 o -9 3 3 6492.98 6424.16 169.66 o -7 3 3 201.87 283.35 20.56 o -5 3 3 1166.33 1118.58 44.78 o -3 3 3 27967.38 28125.33 643.28 o -1 3 3 21406.30 22769.58 144.31 o 1 3 3 2108.58 2188.88 60.17 o 3 3 3 327.80 474.73 10.29 o 5 3 3 17167.12 16805.70 338.75 o 7 3 3 12259.71 11964.77 175.95 o 9 3 3 333.34 364.25 12.07 o 11 3 3 524.51 515.86 20.83 o 13 3 3 1742.25 1839.00 41.87 o 15 3 3 1567.01 1491.06 40.44 o -16 4 3 896.89 921.98 25.18 o -14 4 3 152.59 197.13 15.13 o -12 4 3 9296.60 9293.37 90.41 o -10 4 3 1974.24 1897.76 38.35 o -8 4 3 8740.53 8409.08 151.78 o -6 4 3 3265.55 3248.03 74.65 o -4 4 3 15165.26 15223.66 527.89 o -2 4 3 29567.76 30170.96 147.54 o 0 4 3 1367.79 1452.95 24.70 o 2 4 3 29891.36 30875.21 589.11 o 4 4 3 15954.18 16595.75 651.65 o 6 4 3 28022.70 27469.96 566.70 o 8 4 3 1524.68 1521.98 30.61 o 10 4 3 3633.37 3518.09 53.38 o 12 4 3 182.70 176.70 23.90 o 14 4 3 3405.32 3448.64 64.14 o 16 4 3 632.91 657.83 37.98 o -15 5 3 2041.99 1980.30 62.13 o -13 5 3 173.11 211.21 14.96 o -11 5 3 951.75 905.83 31.43 o -9 5 3 712.88 718.54 60.78 o -7 5 3 27022.83 26384.18 802.15 o -5 5 3 3726.25 3517.51 142.60 o -3 5 3 3831.90 3852.86 45.59 o -1 5 3 97.32 102.67 8.06 o 1 5 3 18950.45 18766.79 201.68 o 3 5 3 23633.38 23889.79 713.30 o 5 5 3 797.15 829.94 24.53 o 7 5 3 7354.28 7064.01 337.94 o 9 5 3 2025.09 1874.10 63.72 o 11 5 3 8831.27 8505.13 88.45 o 13 5 3 763.61 808.29 20.37 o 15 5 3 140.29 87.27 17.80 o -14 6 3 640.27 638.79 21.90 o -12 6 3 2702.49 2687.06 54.38 o -10 6 3 423.61 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