data_mv611 _shelx_title ' MV611' _shelx_refln_list_code 4 _shelx_F_calc_maximum 320.42 _exptl_crystal_F_000 988.00 _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 32399.51 35950.55 349.26 o 4 0 0 36753.38 38980.51 181.84 o 6 0 0 6757.40 6735.37 69.01 o 8 0 0 1199.05 1176.31 42.57 o 1 1 0 77541.71 85972.42 4524.67 o 2 1 0 14.87 82.81 12.85 o 3 1 0 35979.32 40446.83 1118.33 o 4 1 0 6098.09 6804.69 59.46 o 5 1 0 7387.38 7774.50 54.25 o 6 1 0 6526.06 6520.90 100.16 o 7 1 0 3488.41 3127.11 97.46 o 8 1 0 3775.34 3295.79 121.91 o 0 2 0 511.86 500.93 18.35 o 1 2 0 1252.20 1383.15 14.74 o 2 2 0 5817.15 6756.24 44.46 o 3 2 0 11762.83 13625.79 399.61 o 4 2 0 981.96 975.39 20.00 o 5 2 0 13077.43 13929.88 678.15 o 6 2 0 2127.59 2098.92 35.75 o 7 2 0 11343.79 10805.36 226.84 o 8 2 0 107.05 122.02 36.83 o 1 3 0 2400.88 2331.23 19.14 o 2 3 0 7772.27 8079.83 45.81 o 3 3 0 2981.10 3264.79 25.04 o 4 3 0 9507.88 10372.63 297.50 o 5 3 0 718.78 735.04 42.12 o 6 3 0 14433.63 14055.54 477.05 o 7 3 0 31.90 42.44 18.04 o 8 3 0 7607.38 6808.04 222.99 o 0 4 0 37353.22 33013.22 607.50 o 1 4 0 1619.57 1540.93 30.65 o 2 4 0 19056.61 19089.70 337.35 o 3 4 0 4250.99 4469.02 31.19 o 4 4 0 8536.58 8630.82 234.77 o 5 4 0 3788.79 3902.49 77.47 o 6 4 0 2853.66 2846.80 63.00 o 7 4 0 4580.34 4365.51 44.90 o 8 4 0 208.96 223.41 28.53 o 1 5 0 31162.19 30480.89 576.74 o 2 5 0 588.89 616.86 17.92 o 3 5 0 20374.62 21231.40 189.63 o 4 5 0 315.46 324.48 21.91 o 5 5 0 7263.82 7490.92 244.49 o 6 5 0 17.31 59.11 49.02 o 7 5 0 981.33 994.93 30.72 o 0 6 0 14072.88 12082.33 74.70 o 1 6 0 44.87 74.03 28.53 o 2 6 0 12820.12 13002.30 205.47 o 3 6 0 178.90 229.51 21.20 o 4 6 0 7213.36 7329.90 92.56 o 5 6 0 858.93 905.00 27.22 o 6 6 0 1886.85 1813.09 83.32 o 7 6 0 1000.86 929.19 66.85 o 1 7 0 3155.57 2992.06 35.62 o 2 7 0 662.13 684.83 28.27 o 3 7 0 2173.46 2305.68 72.05 o 4 7 0 1997.65 1993.64 44.68 o 5 7 0 807.76 824.77 50.45 o 6 7 0 3330.90 3397.93 147.97 o 0 8 0 74.79 56.59 31.08 o 1 8 0 129.09 160.16 45.40 o 2 8 0 34.07 93.33 24.36 o 3 8 0 2211.98 2358.35 35.75 o 4 8 0 40.43 124.53 38.32 o 1 9 0 1563.82 1683.86 33.69 o 2 9 0 502.48 532.83 30.02 o 3 9 0 1139.93 1263.33 36.72 o 1 0 1 509.76 721.43 6.84 o 2 0 1 11062.82 12611.80 50.88 o 3 0 1 9052.37 10178.28 145.38 o 4 0 1 8311.87 9048.87 66.69 o 5 0 1 11497.66 11256.28 381.20 o 6 0 1 9517.86 9361.95 183.96 o 7 0 1 12744.92 11911.39 222.80 o 8 0 1 5618.76 4919.36 120.70 o -8 1 1 6357.47 5759.21 154.97 o -7 1 1 5047.79 4768.67 44.97 o -6 1 1 7434.84 7288.70 234.15 o -5 1 1 9573.13 10319.29 168.81 o -4 1 1 13111.96 14750.82 106.99 o -3 1 1 11421.69 13413.65 127.54 o -2 1 1 8021.43 9437.40 66.13 o -1 1 1 28792.17 31528.93 226.24 o 0 1 1 10595.76 9988.40 86.29 o 1 1 1 28477.00 31711.19 342.27 o 2 1 1 7595.24 8811.06 184.17 o 3 1 1 11256.09 12995.75 239.65 o 4 1 1 12938.39 14547.18 82.11 o 5 1 1 9702.91 10375.24 79.52 o 6 1 1 7293.34 7236.38 138.02 o 7 1 1 5063.99 4827.78 76.54 o 8 1 1 6107.42 5442.82 54.66 o -8 2 1 907.07 841.36 29.14 o -7 2 1 2194.52 2077.68 88.37 o -6 2 1 5433.70 5319.44 167.78 o -5 2 1 8286.41 8873.10 313.03 o -4 2 1 19372.75 21663.19 783.75 o -3 2 1 15299.71 17617.83 576.61 o -2 2 1 27924.14 30334.82 906.56 o -1 2 1 19996.28 20747.54 282.62 o 0 2 1 29618.25 25385.81 125.73 o 1 2 1 18113.14 18205.32 75.64 o 2 2 1 26636.14 28998.39 739.80 o 3 2 1 16016.44 18071.16 497.88 o 4 2 1 18925.55 20628.39 477.32 o 5 2 1 8181.98 8747.36 190.99 o 6 2 1 5344.11 5091.42 188.38 o 7 2 1 2249.50 2075.65 34.17 o 8 2 1 960.55 927.65 44.38 o -8 3 1 328.11 340.93 26.64 o -7 3 1 1819.38 1671.92 36.81 o -6 3 1 3789.62 3773.95 87.28 o -5 3 1 9379.27 9889.86 296.47 o -4 3 1 11552.72 12520.79 226.27 o -3 3 1 19826.95 21419.38 782.25 o -2 3 1 19555.64 20890.99 489.04 o -1 3 1 30173.49 29516.72 546.91 o 0 3 1 13846.33 12380.96 112.57 o 1 3 1 29825.89 29306.12 750.57 o 2 3 1 19954.27 20545.86 998.43 o 3 3 1 19301.94 20406.28 346.06 o 4 3 1 11541.13 12064.83 361.72 o 5 3 1 9653.96 10102.25 71.15 o 6 3 1 3758.02 3714.78 38.80 o 7 3 1 1886.89 1754.67 112.65 o 8 3 1 326.15 330.07 70.53 o -8 4 1 1756.91 1695.55 133.00 o -7 4 1 3115.22 2956.05 51.14 o -6 4 1 3728.72 3852.57 54.68 o -5 4 1 8447.79 8399.09 273.77 o -4 4 1 6517.79 6815.39 221.64 o -3 4 1 6687.87 6964.03 46.03 o -2 4 1 13101.27 13104.21 330.02 o -1 4 1 8645.92 8291.78 51.57 o 0 4 1 14479.44 12867.49 74.75 o 1 4 1 8348.61 7929.61 90.93 o 2 4 1 12725.97 12565.51 213.21 o 3 4 1 6993.38 7283.33 54.33 o 4 4 1 6556.34 6768.06 257.15 o 5 4 1 8276.43 8206.36 168.83 o 6 4 1 3760.30 3790.07 40.94 o 7 4 1 3178.07 3003.14 39.54 o 8 4 1 1749.86 1608.30 38.61 o -7 5 1 3086.10 2985.94 123.51 o -6 5 1 5807.66 5777.76 197.67 o -5 5 1 3999.73 4216.85 199.96 o -4 5 1 5531.21 5889.63 58.37 o -3 5 1 2867.85 2963.59 39.22 o -2 5 1 1514.53 1427.84 22.39 o -1 5 1 268.33 267.74 15.72 o 0 5 1 174.57 165.02 10.18 o 1 5 1 303.36 303.16 15.77 o 2 5 1 1401.00 1336.26 22.23 o 3 5 1 2947.76 3003.10 35.11 o 4 5 1 5311.75 5555.46 162.52 o 5 5 1 4006.86 4143.25 119.77 o 6 5 1 5934.51 5939.60 263.54 o 7 5 1 2976.43 2793.45 62.40 o -7 6 1 2854.17 2820.62 46.61 o -6 6 1 2356.08 2256.03 86.40 o -5 6 1 3596.65 3654.54 40.20 o -4 6 1 1774.98 1815.24 61.33 o -3 6 1 1986.85 2085.72 31.04 o -2 6 1 2304.41 2322.54 30.02 o -1 6 1 1414.40 1386.34 24.76 o 0 6 1 2829.71 2653.48 20.63 o 1 6 1 1506.18 1469.10 26.85 o 2 6 1 2212.71 2200.72 29.22 o 3 6 1 1867.16 1933.94 30.49 o 4 6 1 1796.35 1915.62 32.82 o 5 6 1 3664.21 3719.62 123.14 o 6 6 1 2305.85 2253.56 128.94 o 7 6 1 2860.58 2784.91 110.85 o -6 7 1 1291.11 1324.34 47.31 o -5 7 1 2130.69 2154.15 36.12 o -4 7 1 2464.21 2633.20 82.13 o -3 7 1 3293.89 3415.73 38.06 o -2 7 1 3715.03 3716.12 81.77 o -1 7 1 6357.32 6317.17 46.09 o 0 7 1 3760.62 3516.94 40.87 o 1 7 1 6446.01 6428.43 45.40 o 2 7 1 3801.44 3785.57 38.33 o 3 7 1 3078.26 3192.76 37.57 o 4 7 1 2477.73 2461.00 35.80 o 5 7 1 2196.46 2187.54 35.76 o 6 7 1 1297.68 1360.09 55.31 o -4 8 1 2100.81 2177.87 67.19 o -3 8 1 1967.30 1997.09 34.16 o -2 8 1 4315.67 4418.60 43.29 o -1 8 1 3975.37 3982.92 58.12 o 0 8 1 5472.17 5284.54 32.72 o 1 8 1 3881.39 3957.47 40.97 o 2 8 1 4217.46 4341.26 43.81 o 3 8 1 2006.33 2038.76 50.62 o 4 8 1 2143.14 2195.05 37.14 o -3 9 1 1469.12 1628.79 39.40 o -2 9 1 1156.07 1219.27 35.59 o -1 9 1 1839.25 1939.34 34.91 o 0 9 1 1277.23 1262.59 22.03 o 1 9 1 1775.96 1861.66 35.43 o 2 9 1 1173.85 1261.15 35.68 o 3 9 1 1503.09 1596.69 40.15 o 1 0 2 102672.07 113985.61 458.86 o 2 0 2 71.58 173.78 12.13 o 3 0 2 42519.16 50526.54 161.95 o 4 0 2 428.11 467.84 27.24 o 5 0 2 9921.38 10438.11 112.48 o 6 0 2 320.00 320.31 20.74 o 7 0 2 5092.23 4774.69 66.38 o 8 0 2 5.42 59.36 32.99 o -8 1 2 1002.38 939.09 29.46 o -7 1 2 4627.57 4625.23 113.01 o -6 1 2 5716.40 5758.61 86.63 o -5 1 2 7934.77 8725.46 235.63 o -4 1 2 20577.60 23469.76 223.91 o -3 1 2 5420.68 6227.82 52.14 o -2 1 2 28737.07 34453.71 171.27 o -1 1 2 7998.49 9195.89 78.72 o 0 1 2 96108.13 83930.78 1906.84 o 1 1 2 7697.61 8609.01 44.59 o 2 1 2 26160.02 29840.51 354.34 o 3 1 2 5334.31 6010.44 99.34 o 4 1 2 20064.26 22169.53 128.20 o 5 1 2 7796.50 8066.47 59.72 o 6 1 2 5812.10 5643.50 57.17 o 7 1 2 4831.11 4627.27 66.76 o 8 1 2 1000.14 917.81 28.26 o -8 2 2 7158.90 6396.42 54.35 o -7 2 2 979.21 936.75 28.56 o -6 2 2 13145.00 13071.23 141.89 o -5 2 2 2831.45 3013.16 45.04 o -4 2 2 13470.41 15669.28 110.28 o -3 2 2 7935.25 8895.55 302.10 o -2 2 2 8852.35 10046.33 315.03 o -1 2 2 13199.67 14058.11 365.28 o 0 2 2 3993.03 3873.60 54.25 o 1 2 2 11636.95 11696.48 162.40 o 2 2 2 8843.29 9539.04 113.42 o 3 2 2 8162.28 8768.88 60.98 o 4 2 2 14081.91 15968.24 359.25 o 5 2 2 2751.83 2867.44 28.81 o 6 2 2 13254.50 13346.86 189.67 o 7 2 2 943.50 911.87 28.17 o 8 2 2 7084.96 6172.82 72.38 o -8 3 2 528.75 520.60 27.40 o -7 3 2 9694.04 9252.03 136.69 o -6 3 2 751.55 715.21 43.20 o -5 3 2 10595.59 11193.31 177.93 o -4 3 2 2589.73 2818.11 50.99 o -3 3 2 12322.35 13907.57 172.32 o -2 3 2 1272.72 1277.04 16.67 o -1 3 2 2212.48 2091.22 18.13 o 0 3 2 983.74 851.97 12.78 o 1 3 2 2209.89 2101.30 18.17 o 2 3 2 1165.39 1122.80 16.58 o 3 3 2 12399.44 13844.13 200.24 o 4 3 2 2642.23 2862.94 100.69 o 5 3 2 10439.50 10660.30 380.31 o 6 3 2 747.59 731.39 26.34 o 7 3 2 9828.48 9281.99 194.73 o 8 3 2 521.99 493.36 85.48 o -8 4 2 3719.58 3320.23 49.74 o -7 4 2 1158.75 1058.33 29.93 o -6 4 2 4733.83 4751.21 143.42 o -5 4 2 6758.59 7053.97 121.02 o -4 4 2 5024.29 5244.81 147.77 o -3 4 2 11756.31 12284.05 175.30 o -2 4 2 5237.98 5290.08 38.06 o -1 4 2 20569.19 19758.78 93.47 o 0 4 2 350.84 351.77 11.89 o 1 4 2 20761.12 19474.99 145.29 o 2 4 2 5349.75 5336.68 106.71 o 3 4 2 11867.69 12018.73 85.60 o 4 4 2 4947.11 5199.73 179.00 o 5 4 2 6646.89 6848.37 280.24 o 6 4 2 4776.58 4867.01 131.21 o 7 4 2 1114.48 1098.00 29.04 o 8 4 2 3800.24 3423.10 100.63 o -7 5 2 276.51 336.47 43.00 o -6 5 2 3333.52 3362.55 48.78 o -5 5 2 389.15 429.19 25.18 o -4 5 2 13337.63 13548.55 142.16 o -3 5 2 1423.86 1381.86 24.72 o -2 5 2 19588.50 19654.31 168.41 o -1 5 2 1651.15 1623.75 31.46 o 0 5 2 36120.75 31591.69 157.10 o 1 5 2 1675.43 1647.14 21.83 o 2 5 2 19426.59 19113.59 177.15 o 3 5 2 1465.94 1480.12 24.49 o 4 5 2 13480.44 13891.89 271.37 o 5 5 2 348.47 376.62 24.99 o 6 5 2 3250.80 3284.43 39.73 o 7 5 2 280.41 327.59 25.59 o -6 6 2 1206.75 1199.29 31.33 o -5 6 2 3641.77 3671.49 44.88 o -4 6 2 1671.66 1735.30 31.24 o -3 6 2 12607.47 13307.69 286.27 o -2 6 2 1583.70 1599.10 26.59 o -1 6 2 15657.76 14419.39 85.00 o 0 6 2 920.13 871.14 15.34 o 1 6 2 15209.42 14047.91 446.08 o 2 6 2 1661.92 1654.48 50.45 o 3 6 2 12885.45 13482.51 211.49 o 4 6 2 1745.84 1800.67 31.82 o 5 6 2 3578.38 3541.06 39.57 o 6 6 2 1139.20 1128.92 47.66 o -6 7 2 897.72 891.26 34.23 o -5 7 2 2273.53 2317.95 49.16 o -4 7 2 773.04 845.48 27.57 o -3 7 2 1916.99 1953.56 32.54 o -2 7 2 4418.04 4331.30 57.96 o -1 7 2 309.30 265.64 22.82 o 0 7 2 3725.27 3442.32 45.16 o 1 7 2 300.82 299.38 22.45 o 2 7 2 4495.40 4400.15 58.44 o 3 7 2 1967.57 1985.65 45.48 o 4 7 2 775.99 892.56 27.02 o 5 7 2 2302.90 2322.53 36.84 o 6 7 2 863.42 903.82 42.65 o -4 8 2 1716.59 1876.70 49.44 o -3 8 2 126.26 142.54 22.12 o -2 8 2 796.61 799.99 30.52 o -1 8 2 9.25 35.12 16.33 o 0 8 2 109.99 68.32 21.01 o 1 8 2 4.91 34.11 38.17 o 2 8 2 756.73 833.60 26.98 o 3 8 2 146.04 158.42 25.27 o 4 8 2 1688.55 1759.66 47.01 o -2 9 2 1667.37 1825.73 52.99 o -1 9 2 209.03 215.14 23.62 o 0 9 2 1566.12 1691.67 23.88 o 1 9 2 189.39 179.16 23.31 o 2 9 2 1636.81 1745.26 40.22 o 1 0 3 2.97 15.25 9.60 o 2 0 3 1629.44 1751.89 15.41 o 3 0 3 1708.40 1720.20 16.44 o 4 0 3 15140.76 17976.82 185.23 o 5 0 3 3973.39 4106.58 78.26 o 6 0 3 14176.85 13975.75 81.96 o 7 0 3 4121.57 4050.16 57.34 o 8 0 3 10015.31 8755.76 64.87 o -8 1 3 1957.69 1728.40 51.55 o -7 1 3 9127.07 8964.44 60.28 o -6 1 3 5923.56 6005.51 57.41 o -5 1 3 11367.87 12310.94 151.21 o -4 1 3 11216.27 12579.10 226.79 o -3 1 3 13471.79 16317.83 194.37 o -2 1 3 16369.43 18592.57 354.89 o -1 1 3 19291.22 20902.51 79.82 o 0 1 3 29339.12 27930.37 248.50 o 1 1 3 19239.69 20348.13 487.13 o 2 1 3 15080.09 16884.94 109.27 o 3 1 3 13772.60 16199.89 75.68 o 4 1 3 10701.50 11742.39 86.80 o 5 1 3 11564.48 12346.37 182.21 o 6 1 3 6019.81 5970.87 72.74 o 7 1 3 9055.25 8497.16 138.47 o 8 1 3 1906.94 1698.15 46.20 o -8 2 3 1587.16 1576.37 33.67 o -7 2 3 2656.88 2409.35 40.29 o -6 2 3 2401.57 2514.65 33.34 o -5 2 3 11680.04 12733.49 76.68 o -4 2 3 8415.01 9111.48 56.76 o -3 2 3 41308.99 45474.21 610.54 o -2 2 3 17988.09 19873.40 465.69 o -1 2 3 31391.76 31095.74 118.36 o 0 2 3 7740.23 7546.13 77.37 o 1 2 3 29043.98 27493.11 197.19 o 2 2 3 18438.80 19668.49 199.36 o 3 2 3 39847.30 43142.49 349.33 o 4 2 3 8032.83 8319.21 251.98 o 5 2 3 11921.67 12488.37 387.29 o 6 2 3 2362.42 2452.62 32.25 o 7 2 3 2658.02 2436.82 34.94 o 8 2 3 1522.65 1512.05 35.81 o -8 3 3 773.21 671.29 29.32 o -7 3 3 747.95 760.99 27.72 o -6 3 3 5675.38 5748.58 109.25 o -5 3 3 2468.53 2476.01 30.87 o -4 3 3 14515.14 15872.60 388.43 o -3 3 3 6729.79 6967.39 49.63 o -2 3 3 35895.48 37338.93 386.88 o -1 3 3 11528.12 11273.37 76.53 o 0 3 3 43274.75 37412.47 375.59 o 1 3 3 11672.41 11021.69 62.43 o 2 3 3 36141.47 36902.36 784.58 o 3 3 3 7216.29 7324.35 215.88 o 4 3 3 14750.32 15603.96 392.63 o 5 3 3 2393.88 2280.27 38.23 o 6 3 3 5880.51 5896.23 110.69 o 7 3 3 768.06 739.37 27.25 o 8 3 3 684.54 615.96 50.93 o -8 4 3 2989.93 2807.69 46.51 o -7 4 3 1949.11 1976.00 38.24 o -6 4 3 5750.07 5749.93 89.51 o -5 4 3 4741.56 4990.42 163.92 o -4 4 3 7873.87 8137.34 139.01 o -3 4 3 8432.71 8733.93 59.49 o -2 4 3 4123.41 4124.25 29.57 o -1 4 3 20588.81 19103.20 287.79 o 0 4 3 1091.88 1010.18 13.23 o 1 4 3 20145.77 18517.34 92.47 o 2 4 3 4131.21 4148.82 51.58 o 3 4 3 8968.20 8993.24 93.06 o 4 4 3 7770.65 8179.45 197.57 o 5 4 3 4926.60 5086.22 129.85 o 6 4 3 5792.57 5657.30 103.91 o 7 4 3 1816.53 1766.11 80.62 o 8 4 3 3044.16 2696.34 72.71 o -7 5 3 5504.59 5248.42 169.57 o -6 5 3 1415.84 1405.09 68.16 o -5 5 3 6993.11 7195.30 117.18 o -4 5 3 822.20 849.77 91.27 o -3 5 3 4678.71 4818.59 38.92 o -2 5 3 1485.48 1468.02 90.35 o -1 5 3 300.72 317.09 16.10 o 0 5 3 346.90 313.40 11.39 o 1 5 3 442.52 481.26 18.01 o 2 5 3 1454.83 1426.35 22.97 o 3 5 3 4709.54 4894.12 77.00 o 4 5 3 894.40 945.62 75.27 o 5 5 3 6699.91 6880.49 154.36 o 6 5 3 1346.89 1332.94 46.72 o 7 5 3 5547.18 5250.12 198.56 o -6 6 3 4040.89 4046.42 184.29 o -5 6 3 1864.17 1888.60 33.16 o -4 6 3 3839.90 4038.13 137.29 o -3 6 3 2282.97 2382.13 32.45 o -2 6 3 1927.43 1867.72 28.14 o -1 6 3 3181.59 3002.95 31.78 o 0 6 3 531.43 508.41 16.77 o 1 6 3 3135.36 3111.10 35.73 o 2 6 3 2061.13 2057.03 61.74 o 3 6 3 2253.69 2411.19 32.65 o 4 6 3 3684.71 3852.58 39.51 o 5 6 3 1864.64 1953.15 33.14 o 6 6 3 3999.12 3979.89 100.99 o -6 7 3 1260.90 1338.96 55.57 o -5 7 3 1322.01 1268.98 31.22 o -4 7 3 3108.89 3123.58 45.86 o -3 7 3 859.53 962.49 28.11 o -2 7 3 6507.27 6475.20 67.67 o -1 7 3 1531.34 1467.05 29.28 o 0 7 3 8263.39 7761.78 93.67 o 1 7 3 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