# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' [Mn(pic)Br2(H2O)]' _shelx_refln_list_code 4 _shelx_F_calc_maximum 676.29 _exptl_crystal_F_000 1616.00 _reflns_d_resolution_high 0.8196 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 13.4897 _cell_length_b 21.5097 _cell_length_c 9.8032 _cell_angle_alpha 90.000 _cell_angle_beta 91.125 _cell_angle_gamma 90.000 _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 57371.96 64286.88 479.15 o 4 0 0 457365.56 459525.66 2125.14 o 6 0 0 291232.47 308009.06 2640.04 o 8 0 0 12676.89 13538.35 373.30 o 10 0 0 36212.16 37813.17 1129.59 o 12 0 0 3837.00 3472.76 358.39 o 14 0 0 987.80 1124.76 451.84 o 16 0 0 103.03 273.04 361.23 o 1 1 0 10541.68 -0.32 5.52 o 3 1 0 60982.92 67766.37 532.13 o 5 1 0 86063.55 94481.46 644.71 o 7 1 0 6681.50 7289.32 183.82 o 9 1 0 46399.97 48572.40 528.59 o 11 1 0 11918.95 12031.58 400.77 o 13 1 0 7073.22 6795.59 427.39 o 15 1 0 6220.02 5732.00 562.46 o 0 2 0 67543.55 2.42 16.91 o 2 2 0 7685.14 7755.86 180.31 o 4 2 0 6173.94 6867.62 155.43 o 6 2 0 13611.87 15296.75 271.67 o 8 2 0 48.79 86.08 50.65 o 10 2 0 26.91 -12.91 69.69 o 12 2 0 39.81 68.81 121.42 o 14 2 0 255.63 230.56 215.89 o 16 2 0 622.62 660.50 298.33 o 1 3 0 7620.92 7983.87 130.80 o 3 3 0 88833.82 95909.87 848.35 o 5 3 0 4683.24 4889.60 150.19 o 7 3 0 27276.20 29662.42 424.83 o 9 3 0 2863.04 2909.32 170.43 o 11 3 0 5894.94 5689.02 293.22 o 13 3 0 2293.68 2436.36 306.91 o 15 3 0 5.07 -11.57 197.91 o 0 4 0 85415.05 87827.48 796.21 o 2 4 0 511.71 607.73 56.40 o 4 4 0 21953.75 24236.07 345.74 o 6 4 0 10274.67 10176.06 232.53 o 8 4 0 429.11 404.42 80.31 o 10 4 0 4746.43 4741.06 269.76 o 12 4 0 1176.08 1050.16 216.28 o 14 4 0 382.10 248.36 166.52 o 16 4 0 396.52 364.31 265.34 o 1 5 0 16753.12 18351.63 247.93 o 3 5 0 40383.18 43263.24 426.21 o 5 5 0 18737.54 18970.98 339.29 o 7 5 0 5155.24 5002.14 183.36 o 9 5 0 1345.57 1360.55 157.22 o 11 5 0 4862.12 4725.50 331.45 o 13 5 0 116.01 108.76 145.51 o 15 5 0 1026.49 930.18 316.91 o 0 6 0 14535.04 14655.05 255.09 o 2 6 0 370.42 446.61 62.25 o 4 6 0 4617.93 4383.13 170.22 o 6 6 0 544.00 421.59 76.19 o 8 6 0 5006.88 4992.48 199.77 o 10 6 0 2004.57 1982.57 188.95 o 12 6 0 3293.09 3281.27 304.92 o 14 6 0 97.17 57.90 145.93 o 16 6 0 2449.51 3202.73 769.57 o 1 7 0 20036.73 21051.85 308.67 o 3 7 0 80781.48 87415.52 1046.91 o 5 7 0 11328.78 11624.38 295.88 o 7 7 0 30095.91 31448.17 462.10 o 9 7 0 90.55 80.69 73.36 o 11 7 0 14561.41 15012.72 561.35 o 13 7 0 414.83 281.99 228.94 o 15 7 0 902.95 938.71 476.00 o 0 8 0 65918.48 67347.52 644.73 o 2 8 0 294.75 247.10 61.19 o 4 8 0 5294.49 4870.07 182.72 o 6 8 0 17333.41 18376.56 346.09 o 8 8 0 3679.40 3640.39 184.47 o 10 8 0 123.24 244.12 137.23 o 12 8 0 260.14 378.11 211.14 o 14 8 0 28.91 -69.86 160.24 o 1 9 0 788.48 744.52 80.67 o 3 9 0 2698.44 2028.83 131.14 o 5 9 0 11932.44 12530.33 340.17 o 7 9 0 2.15 50.93 61.64 o 9 9 0 12164.92 12730.76 400.32 o 11 9 0 5129.73 4913.09 449.65 o 13 9 0 2678.95 2614.89 419.45 o 15 9 0 2242.10 2057.39 422.24 o 0 10 0 103580.35 108865.37 1248.89 o 2 10 0 8125.29 7974.81 236.86 o 4 10 0 30495.96 31938.45 491.95 o 6 10 0 32444.01 33775.69 588.96 o 8 10 0 852.07 741.06 132.20 o 10 10 0 6394.49 6268.61 490.77 o 12 10 0 1330.49 1390.42 316.05 o 14 10 0 150.29 233.14 211.29 o 1 11 0 6688.71 7111.57 212.11 o 3 11 0 6236.00 6337.26 229.88 o 5 11 0 741.12 605.00 117.33 o 7 11 0 5616.66 5522.09 276.85 o 9 11 0 981.03 776.24 393.24 o 11 11 0 223.55 268.92 203.71 o 13 11 0 595.83 509.88 253.98 o 0 12 0 24323.08 23398.48 592.25 o 2 12 0 2184.29 1889.84 134.72 o 4 12 0 5661.04 5324.69 230.28 o 6 12 0 12243.02 11895.10 383.70 o 8 12 0 416.23 422.82 148.24 o 10 12 0 1684.56 2357.10 413.78 o 12 12 0 88.54 156.28 190.30 o 14 12 0 29.53 -36.20 205.74 o 1 13 0 6202.68 5689.11 208.26 o 3 13 0 12162.14 11746.18 366.17 o 5 13 0 7671.34 7741.15 294.89 o 7 13 0 1622.47 1606.16 200.52 o 9 13 0 10352.08 11000.74 650.47 o 11 13 0 2688.06 2694.91 430.07 o 13 13 0 2207.93 2454.15 445.05 o 0 14 0 92489.09 96296.16 1607.40 o 2 14 0 8388.26 8383.00 268.50 o 4 14 0 34747.52 36131.95 613.50 o 6 14 0 23999.61 25137.05 589.96 o 8 14 0 1406.97 1390.85 233.37 o 10 14 0 3710.55 3541.05 411.32 o 12 14 0 200.09 216.96 222.09 o 1 15 0 2078.64 1948.69 157.38 o 3 15 0 4714.97 4494.21 212.57 o 5 15 0 10381.46 10072.10 349.92 o 7 15 0 2657.66 2598.58 272.23 o 9 15 0 1851.56 1594.15 331.40 o 11 15 0 4959.79 4779.68 507.38 o 13 15 0 141.38 -16.39 211.73 o 0 16 0 2165.57 1926.31 314.41 o 2 16 0 729.93 608.49 129.89 o 4 16 0 44.69 35.45 78.61 o 6 16 0 365.66 402.04 137.81 o 8 16 0 791.32 658.38 191.53 o 10 16 0 1278.82 1230.05 312.93 o 12 16 0 627.64 491.04 260.83 o 1 17 0 6620.33 6410.13 311.62 o 3 17 0 10310.96 9702.35 449.29 o 5 17 0 512.55 426.26 114.98 o 7 17 0 3957.67 3790.77 327.83 o 9 17 0 328.67 309.49 209.90 o 11 17 0 616.42 621.65 289.56 o 0 18 0 2.76 -98.23 141.43 o 2 18 0 365.71 377.67 130.18 o 4 18 0 48.75 6.73 102.77 o 6 18 0 78.67 65.31 116.56 o 8 18 0 134.81 3.20 169.56 o 10 18 0 38.57 -72.18 178.32 o 1 19 0 2786.37 2647.14 273.08 o 3 19 0 2728.97 2707.16 252.86 o 5 19 0 441.43 386.05 160.65 o 7 19 0 3042.59 3282.52 310.92 o 9 19 0 29.04 88.57 192.64 o 11 19 0 864.47 1001.42 327.79 o 0 20 0 1732.19 1595.49 336.61 o 2 20 0 32.58 -16.15 106.79 o 4 20 0 48.26 -4.93 115.37 o 6 20 0 11.42 -70.21 144.89 o 8 20 0 44.76 -101.23 194.42 o 10 20 0 518.77 591.98 386.60 o 1 21 0 211.19 244.90 146.79 o 3 21 0 22.76 51.38 112.41 o 5 21 0 2824.99 2520.25 359.50 o 7 21 0 268.44 73.66 179.12 o 9 21 0 1171.74 1094.86 352.18 o 0 22 0 27591.02 28243.31 1117.39 o 2 22 0 2640.87 2283.96 292.06 o 4 22 0 9844.61 9340.99 434.90 o 6 22 0 7892.19 8454.12 662.21 o 8 22 0 102.43 -134.61 226.29 o 1 23 0 2083.25 2101.14 292.12 o 3 23 0 4354.49 4387.84 359.56 o 5 23 0 2485.03 2357.18 372.88 o 7 23 0 1197.54 1401.18 314.19 o 0 24 0 3450.68 3120.58 515.93 o 2 24 0 503.63 545.65 195.76 o 4 24 0 655.36 534.82 281.89 o 6 24 0 1750.10 1440.33 322.85 o 1 25 0 161.45 45.84 147.67 o 3 25 0 376.98 234.93 188.41 o 5 25 0 11.30 -128.63 202.02 o 0 26 0 2053.92 2800.54 546.07 o 2 26 0 418.85 409.26 195.43 o -15 1 1 848.43 880.95 317.34 o -13 1 1 2736.67 2773.52 403.21 o -11 1 1 2142.95 1986.31 237.81 o -9 1 1 15264.44 15164.12 307.37 o -7 1 1 171.25 199.80 57.63 o -5 1 1 45038.22 48486.39 485.42 o -3 1 1 815.48 806.80 64.40 o -1 1 1 2695.22 2897.97 116.32 o 1 1 1 15315.87 17214.03 246.17 o 3 1 1 1011.27 1045.36 61.68 o 5 1 1 160.57 155.30 58.56 o 7 1 1 785.62 727.74 70.76 o 9 1 1 2961.47 2622.06 191.93 o 11 1 1 1354.31 1087.29 168.86 o 13 1 1 1333.75 1568.41 252.40 o 15 1 1 1413.18 1503.80 382.23 o -16 2 1 296.55 443.84 267.52 o -14 2 1 1546.77 1458.92 358.67 o -12 2 1 102.27 38.53 112.31 o -10 2 1 886.80 793.50 117.35 o -8 2 1 62.06 90.14 50.02 o -6 2 1 2604.91 2541.78 133.32 o -4 2 1 6226.26 6007.13 170.48 o -2 2 1 30230.63 32256.10 469.16 o 0 2 1 47572.42 49515.18 417.05 o 2 2 1 3695.87 3832.62 83.24 o 4 2 1 53055.41 54366.95 428.43 o 6 2 1 74002.77 77641.20 1261.65 o 8 2 1 2883.98 2863.32 153.30 o 10 2 1 29475.66 30179.95 616.33 o 12 2 1 3269.32 3213.37 250.44 o 14 2 1 2682.27 3048.96 359.53 o 16 2 1 849.53 718.36 326.10 o -15 3 1 189.40 546.67 253.67 o -13 3 1 889.01 1071.32 284.68 o -11 3 1 3265.93 3409.62 283.62 o -9 3 1 13812.78 14451.66 306.27 o -7 3 1 3656.96 3818.99 174.48 o -5 3 1 59247.29 63601.11 670.65 o -3 3 1 364.76 461.34 60.93 o -1 3 1 30212.71 34473.44 332.45 o 1 3 1 35273.27 38137.27 336.88 o 3 3 1 9647.24 10407.82 168.83 o 5 3 1 9697.67 9686.86 194.70 o 7 3 1 88.20 75.92 50.80 o 9 3 1 185.68 185.15 94.54 o 11 3 1 3628.60 3540.27 243.01 o 13 3 1 214.08 252.42 158.00 o 15 3 1 1727.26 1848.63 422.82 o -16 4 1 4945.27 5044.10 578.22 o -14 4 1 3938.17 3958.41 467.95 o -12 4 1 8150.99 8092.89 442.61 o -10 4 1 28057.62 29465.21 611.83 o -8 4 1 1149.65 1199.41 125.97 o -6 4 1 22321.20 23252.03 383.84 o -4 4 1 7651.76 7704.67 189.99 o -2 4 1 7600.20 8438.98 232.11 o 0 4 1 22093.40 24113.09 359.65 o 2 4 1 4097.40 4034.10 99.18 o 4 4 1 23026.76 23252.90 341.82 o 6 4 1 16558.70 18021.85 299.52 o 8 4 1 16420.83 16461.29 410.91 o 10 4 1 8710.62 9206.76 358.25 o 12 4 1 419.23 361.18 133.25 o 14 4 1 3185.82 3292.70 356.14 o 16 4 1 65.15 346.73 380.56 o -15 5 1 43.42 67.92 201.81 o -13 5 1 919.64 862.12 217.53 o -11 5 1 3800.56 3719.00 306.45 o -9 5 1 349.32 250.66 80.81 o -7 5 1 29616.67 29996.80 471.54 o -5 5 1 48127.50 51319.05 665.95 o -3 5 1 25783.94 27564.73 364.81 o -1 5 1 209861.73 210247.38 1177.35 o 1 5 1 415.83 570.94 63.26 o 3 5 1 164907.97 168140.63 795.30 o 5 5 1 18136.18 17920.17 327.41 o 7 5 1 21598.78 22252.68 366.23 o 9 5 1 13422.71 13349.68 399.24 o 11 5 1 3146.79 2884.22 227.96 o 13 5 1 1986.05 2174.14 308.67 o 15 5 1 135.61 93.36 222.36 o -14 6 1 869.30 906.41 296.13 o -12 6 1 1671.74 1646.12 254.28 o -10 6 1 8455.20 8654.21 417.23 o -8 6 1 252.43 236.58 79.79 o -6 6 1 17534.43 18892.71 445.71 o -4 6 1 8552.76 8793.67 226.09 o -2 6 1 5057.27 5794.67 164.07 o 0 6 1 646.42 506.98 55.20 o 2 6 1 380.30 314.43 59.89 o 4 6 1 6703.01 6701.42 163.88 o 6 6 1 385.14 461.97 81.11 o 8 6 1 6488.33 6071.23 264.05 o 10 6 1 1044.79 946.30 159.41 o 12 6 1 309.04 244.40 153.55 o 14 6 1 1344.31 1125.33 312.90 o -15 7 1 3.29 -14.50 310.49 o -13 7 1 359.06 297.46 154.34 o -11 7 1 484.34 482.58 156.97 o -9 7 1 95.36 177.89 96.85 o -7 7 1 4820.05 4876.22 210.28 o -5 7 1 213.22 203.60 68.02 o -3 7 1 1737.52 1553.13 113.21 o -1 7 1 933.61 824.75 68.21 o 1 7 1 3275.46 3505.52 140.95 o 3 7 1 238.17 349.13 48.72 o 5 7 1 867.52 902.17 85.68 o 7 7 1 1723.07 1486.51 125.09 o 9 7 1 660.55 630.89 130.25 o 11 7 1 15.54 14.81 94.50 o 13 7 1 494.42 421.73 233.87 o 15 7 1 108.97 107.44 220.85 o -14 8 1 1387.08 1140.01 321.53 o -12 8 1 937.17 855.65 203.44 o -10 8 1 9704.97 9135.63 431.65 o -8 8 1 745.51 596.36 145.30 o -6 8 1 6323.25 6042.97 231.90 o -4 8 1 12417.10 12773.71 311.38 o -2 8 1 72.83 61.31 45.09 o 0 8 1 4575.16 4552.78 140.47 o 2 8 1 2388.08 2285.10 128.14 o 4 8 1 611.99 689.77 73.10 o 6 8 1 450.03 544.44 89.72 o 8 8 1 579.62 383.14 106.14 o 10 8 1 165.20 65.80 108.07 o 12 8 1 723.75 696.20 259.55 o 14 8 1 17.36 -73.70 184.22 o -15 9 1 12.00 -41.08 271.83 o -13 9 1 5.69 9.52 174.97 o -11 9 1 1988.83 2196.56 362.96 o -9 9 1 2683.43 2298.73 243.10 o -7 9 1 2131.05 2040.77 159.44 o -5 9 1 33153.82 35748.03 553.56 o -3 9 1 1098.96 1419.20 118.21 o -1 9 1 28344.15 28211.60 361.61 o 1 9 1 18802.65 20171.99 357.55 o 3 9 1 15495.74 14646.83 316.10 o 5 9 1 3511.06 3661.76 145.54 o 7 9 1 1909.79 1733.56 139.88 o 9 9 1 1398.04 1449.91 215.78 o 11 9 1 1288.19 971.54 267.19 o 13 9 1 447.04 338.04 233.64 o 15 9 1 370.32 152.20 238.58 o -14 10 1 814.38 839.94 306.18 o -12 10 1 430.80 363.48 211.03 o -10 10 1 1156.41 1088.60 275.64 o -8 10 1 26.71 26.83 104.07 o -6 10 1 39.46 34.60 70.71 o -4 10 1 15224.49 15926.80 382.42 o -2 10 1 486.21 489.65 77.26 o 0 10 1 93835.91 100546.86 711.62 o 2 10 1 27349.46 28017.05 442.58 o 4 10 1 65320.61 68778.53 732.93 o 6 10 1 61863.95 65749.95 759.54 o 8 10 1 2506.76 2424.87 241.09 o 10 10 1 20692.13 21980.19 683.40 o 12 10 1 2291.91 1940.59 369.10 o 14 10 1 2496.67 3103.41 475.06 o -13 11 1 3836.08 4329.47 496.79 o -11 11 1 688.87 721.17 241.74 o -9 11 1 23527.25 24628.70 692.39 o -7 11 1 6342.99 6639.85 352.53 o -5 11 1 46172.68 48398.29 708.19 o -3 11 1 48668.42 50388.27 626.86 o -1 11 1 2163.54 1803.78 108.98 o 1 11 1 39872.68 41404.54 559.96 o 3 11 1 4795.92 4760.76 203.24 o 5 11 1 1736.29 1634.65 155.02 o 7 11 1 3267.64 3271.54 224.61 o 9 11 1 8013.55 8637.64 445.47 o 11 11 1 3764.30 3637.22 434.25 o 13 11 1 2272.65 2827.13 460.82 o -14 12 1 654.08 918.85 309.60 o -12 12 1 59.34 -119.12 162.92 o -10 12 1 187.84 279.00 196.46 o -8 12 1 131.80 157.77 126.82 o -6 12 1 3883.49 4004.99 230.00 o -4 12 1 6507.59 5969.54 243.34 o -2 12 1 1189.39 1197.85 117.63 o 0 12 1 76136.54 78514.59 674.20 o 2 12 1 11210.64 11340.25 311.80 o 4 12 1 32345.00 33971.12 557.50 o 6 12 1 58654.84 61654.78 782.96 o 8 12 1 672.35 669.29 169.87 o 10 12 1 17009.32 17474.91 1136.24 o 12 12 1 3427.70 3560.19 441.87 o 14 12 1 1330.64 1397.81 368.83 o -13 13 1 18.38 66.69 201.25 o -11 13 1 1404.86 1182.02 303.14 o -9 13 1 3265.11 3227.38 299.35 o -7 13 1 2332.74 2271.98 260.37 o -5 13 1 11100.39 11774.33 353.21 o -3 13 1 592.98 535.20 96.79 o -1 13 1 8260.06 8585.41 245.61 o 1 13 1 2383.04 2141.91 169.51 o 3 13 1 481.34 470.62 105.47 o 5 13 1 195.25 144.77 86.61 o 7 13 1 94.90 32.57 94.03 o 9 13 1 15.49 -85.01 133.69 o 11 13 1 1019.55 717.84 262.77 o 13 13 1 52.80 -29.11 191.89 o -12 14 1 741.03 848.74 298.43 o -10 14 1 3143.68 2991.86 393.59 o -8 14 1 42.10 42.42 121.27 o -6 14 1 1759.93 1959.34 283.15 o -4 14 1 3906.45 3723.76 214.74 o -2 14 1 229.90 287.39 83.23 o 0 14 1 2833.75 2592.39 192.39 o 2 14 1 5389.54 5355.31 243.64 o 4 14 1 697.98 686.39 127.78 o 6 14 1 2777.89 2702.87 204.56 o 8 14 1 1128.55 1121.79 223.49 o 10 14 1 1254.54 1269.13 312.66 o 12 14 1 1299.89 1250.05 330.93 o -13 15 1 957.57 1521.46 388.74 o -11 15 1 4.96 -22.53 189.73 o -9 15 1 3482.22 3891.62 434.46 o -7 15 1 2659.03 2995.48 344.12 o -5 15 1 1780.64 1814.35 185.12 o -3 15 1 11398.45 12015.54 328.45 o -1 15 1 31.22 27.94 87.02 o 1 15 1 3436.55 3413.16 219.92 o 3 15 1 6106.67 5968.39 271.15 o 5 15 1 83.44 39.34 87.13 o 7 15 1 2651.17 2793.78 247.61 o 9 15 1 3360.61 2928.74 391.23 o 11 15 1 4.78 -104.51 167.41 o 13 15 1 1072.53 759.08 292.54 o -12 16 1 1.79 -37.34 205.02 o -10 16 1 818.82 742.72 278.31 o -8 16 1 168.88 139.34 168.50 o -6 16 1 18.31 -20.85 100.03 o -4 16 1 50.42 39.78 81.73 o -2 16 1 355.50 296.52 111.23 o 0 16 1 6896.80 7233.39 309.38 o 2 16 1 64.41 38.53 75.13 o 4 16 1 7754.23 7744.50 319.09 o 6 16 1 6454.94 6464.76 309.81 o 8 16 1 1035.22 863.34 267.37 o 10 16 1 4255.31 3883.26 463.34 o 12 16 1 321.54 319.40 232.11 o -11 17 1 2286.71 2354.84 439.99 o -9 17 1 754.63 933.88 379.35 o -7 17 1 6334.11 6535.44 371.01 o -5 17 1 13907.23 15023.17 504.80 o -3 17 1 1043.81 974.15 171.62 o -1 17 1 24643.09 24329.52 637.24 o 1 17 1 4240.56 3922.24 248.65 o 3 17 1 10097.70 10193.60 334.23 o 5 17 1 5948.70 6183.02 310.59 o 7 17 1 758.31 577.94 167.77 o 9 17 1 1519.18 1714.01 363.05 o 11 17 1 237.89 417.04 248.54 o -10 18 1 6637.05 7463.18 532.10 o -8 18 1 195.20 261.89 152.03 o -6 18 1 4901.04 5141.21 418.96 o -4 18 1 3139.11 3492.83 292.00 o -2 18 1 572.76 596.33 164.50 o 0 18 1 353.40 348.21 134.62 o 2 18 1 1755.96 1345.20 190.39 o 4 18 1 2576.75 2237.40 200.13 o 6 18 1 146.23 143.76 113.31 o 8 18 1 2401.23 2107.77 390.88 o 10 18 1 796.96 608.74 270.50 o -11 19 1 892.20 691.29 228.81 o -9 19 1 269.15 589.59 216.72 o -7 19 1 2720.44 2434.27 358.41 o -5 19 1 6526.89 6246.64 442.72 o -3 19 1 1070.06 753.97 210.44 o -1 19 1 7270.72 6804.05 377.12 o 1 19 1 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