# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # #data_mgzn4_3 data_I _shelx_title ' MGZN4_3 Stoe IPDS measurement' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2207.90 _exptl_crystal_F_000 6012.00 _reflns_d_resolution_high 0.8144 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' 'y, x, -z+1/2' '-x+y, -x, z' '-x, -x+y, -z+1/2' 'x-y, -y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' '-x+y+2/3, -x+1/3, z+1/3' '-x+2/3, -x+y+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' '-x+y+1/3, -x+2/3, z+2/3' '-x+1/3, -x+y+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' '-y, -x, z-1/2' 'x-y, x, -z' 'x, x-y, z-1/2' '-x+y, y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' 'x-y+2/3, x+1/3, -z+1/3' 'x+2/3, x-y+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' 'x-y+1/3, x+2/3, -z+2/3' 'x+1/3, x-y+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' _cell_length_a 25.7758 _cell_length_b 25.7758 _cell_length_c 8.7624 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 0 3 0 303632.34 449158.44 9972.63 o -2 4 0 90716.59 93247.48 6253.59 o -1 5 0 102498.18 109727.66 4359.21 o -3 6 0 800410.75 887910.38 12456.15 o 0 6 0 83946.74 84986.20 5669.38 o -2 7 0 70213.44 82788.27 3894.29 o -4 8 0 61601.35 59507.02 5028.28 o -1 8 0 10938.80 8577.77 2769.02 o -3 9 0 1924.82 -12.84 2766.03 o 0 9 0 1939157.75 2297938.50 77577.66 o -5 10 0 225533.00 214148.67 5701.43 o -2 10 0 262.71 1697.59 2347.32 o -4 11 0 37134.16 42245.63 2350.71 o -1 11 0 284775.28 290336.63 4550.25 o -6 12 0 403509.25 365916.78 11382.56 o -3 12 0 7697.34 9002.77 2035.60 o 0 12 0 4754.38 2725.93 3098.69 o -5 13 0 62658.00 56260.76 2475.38 o -2 13 0 719103.56 734586.50 20475.91 o -7 14 0 52942.20 55972.17 3556.07 o -4 14 0 173855.33 175299.80 3746.34 o -1 14 0 642.33 2744.93 2413.24 o -6 15 0 14241.19 12298.75 2435.29 o -3 15 0 87037.56 81340.63 2400.24 o 0 15 0 20074.25 17976.77 3166.19 o -8 16 0 160491.22 159005.11 6845.84 o -5 16 0 5996.50 5061.44 2263.97 o -2 16 0 24186.50 26705.38 2559.22 o -7 17 0 40112.67 36475.11 2418.97 o -4 17 0 197.72 14105.66 5112.02 o -1 17 0 2223078.50 2211472.50 67696.45 o -9 18 0 807678.56 791721.44 21125.65 o -6 18 0 4332.15 5219.26 2217.68 o -3 18 0 101093.60 107412.71 3296.91 o 0 18 0 2618632.75 2608917.00 114184.67 o -8 19 0 85088.08 82032.93 2726.07 o -5 19 0 261935.44 253207.33 6454.11 o -2 19 0 39674.42 41127.65 2395.47 o -10 20 0 22382.64 25744.45 3338.47 o -7 20 0 249086.02 237515.44 7028.98 o -4 20 0 3875.69 3466.59 2168.94 o -1 20 0 175448.36 176058.42 5199.59 o -9 21 0 46753.55 44443.77 2813.13 o -6 21 0 18690.49 15201.67 2900.83 o -3 21 0 1773.78 6722.57 3757.55 o 0 21 0 369.83 1273.89 3495.08 o -11 22 0 6507.28 6598.60 3175.07 o -8 22 0 23607.77 25776.81 3018.30 o -5 22 0 5765.46 5574.11 3385.83 o -2 22 0 205479.56 207933.05 6479.81 o -10 23 0 13479.31 15811.59 2561.15 o -7 23 0 76.54 2648.18 2782.17 o -4 23 0 137141.58 131541.80 3465.54 o -1 23 0 5919.49 4018.13 3222.07 o -12 24 0 39524.36 39817.04 3853.61 o -9 24 0 407.36 298.28 2574.69 o -6 24 0 37824.35 39710.55 2850.28 o -3 24 0 264.46 1096.92 2872.80 o 0 24 0 27076.68 30876.48 4418.01 o -11 25 0 9133.51 9922.77 2895.83 o -8 25 0 50258.09 48455.00 2539.90 o -5 25 0 10079.23 10157.36 3106.26 o -2 25 0 1682.58 3890.33 2959.40 o -13 26 0 26842.53 29901.24 3745.94 o -10 26 0 17996.87 17582.13 2918.05 o -7 26 0 13189.56 13203.70 3506.46 o -4 26 0 42733.41 51542.69 3564.62 o -1 26 0 43213.53 39133.41 3448.60 o -12 27 0 317.31 -253.03 3302.81 o -9 27 0 69451.25 69031.78 3918.62 o -6 27 0 97.43 683.21 3052.07 o -3 27 0 5509.86 6708.88 3916.11 o 0 27 0 2663.40 -139.53 4882.49 o -14 28 0 171810.95 157565.13 10218.60 o -11 28 0 146597.84 149511.86 3524.38 o -8 28 0 2780.00 825.73 3654.76 o -5 28 0 3601.85 3288.81 3626.85 o -2 28 0 2294.55 1478.67 3932.51 o -13 29 0 33794.75 36129.03 3905.80 o -10 29 0 10054.51 11364.37 4031.90 o -7 29 0 3741.50 4992.13 5944.32 o -4 29 0 10872.80 6622.72 4343.88 o -15 30 0 32012.64 34728.35 8761.05 o -12 30 0 36559.18 37568.74 3666.09 o -9 30 0 2266.50 3758.04 3746.28 o -14 31 0 10654.58 11728.64 3745.62 o -11 31 0 131760.27 137622.59 3921.82 o -2 3 1 108706.98 134314.11 4530.70 o -1 4 1 153992.89 177861.17 4269.10 o -3 5 1 125606.80 134491.56 4368.32 o -5 6 1 206806.59 221221.39 4933.98 o -2 6 1 70234.20 65777.41 3480.65 o -4 7 1 2849.14 1689.04 3082.81 o -1 7 1 687.15 264.35 2583.42 o -6 8 1 43961.16 55272.40 3291.77 o -3 8 1 3.27 683.58 2658.59 o -8 9 1 4855.21 7790.71 2592.69 o -5 9 1 26457.92 40501.20 2735.98 o -2 9 1 27492.02 33182.27 2406.87 o -7 10 1 19885.44 15351.52 2562.61 o -4 10 1 230164.84 203518.86 2815.61 o -1 10 1 6932.18 6060.77 2221.78 o -9 11 1 5939.57 7362.66 2219.27 o -6 11 1 4106801.00 4193471.50 41540.25 o -3 11 1 893.92 69.08 2236.32 o -11 12 1 14250.03 13554.97 2279.12 o -8 12 1 111064.37 123431.02 2449.27 o -5 12 1 924565.19 911670.81 12403.05 o -2 12 1 1982.53 1212.68 2078.38 o -10 13 1 91923.54 85791.46 2930.87 o -7 13 1 216312.31 192325.89 3457.89 o -4 13 1 78626.71 85550.78 2969.97 o -1 13 1 285645.09 290117.25 5688.51 o -12 14 1 88116.00 86626.53 2924.75 o -9 14 1 25038.00 28363.84 2696.73 o -6 14 1 132005.08 142603.69 2829.94 o -3 14 1 40493.64 40217.69 2563.22 o -14 15 1 44338.72 43488.69 2456.26 o -11 15 1 761.58 -158.57 2890.45 o -8 15 1 31297.46 33065.29 2938.92 o -5 15 1 52232.60 51201.19 2709.90 o -2 15 1 31247.72 32318.70 2552.61 o -13 16 1 2059.55 1595.81 2099.60 o -10 16 1 5970.98 7034.17 3382.26 o -7 16 1 2281.54 3588.10 2575.37 o -4 16 1 53306.48 54389.11 2464.15 o -1 16 1 140162.67 143473.09 4046.67 o -15 17 1 35859.66 33745.82 2716.57 o -12 17 1 114427.14 118238.10 2630.67 o -9 17 1 2473.49 1168.96 2937.34 o -6 17 1 81.65 579.54 2269.39 o -3 17 1 13454.22 13390.44 2460.41 o -17 18 1 30129.66 30723.80 2782.42 o -14 18 1 66430.98 63731.09 2342.38 o -11 18 1 164.91 -2351.75 2677.87 o -8 18 1 8850.52 10706.09 2088.57 o -5 18 1 92058.51 84025.75 2644.75 o -2 18 1 39908.74 42887.43 2356.12 o -16 19 1 43810.70 45983.79 2388.61 o -13 19 1 358710.75 346249.69 5268.45 o -10 19 1 14.78 3923.48 2489.19 o -7 19 1 9089.10 7589.73 2164.82 o -4 19 1 80347.30 79437.66 2353.36 o -1 19 1 2473.78 2788.67 2653.89 o -18 20 1 9.31 -511.28 2669.20 o -15 20 1 4215.57 5753.40 2338.59 o -12 20 1 56333.69 55799.40 2381.49 o -9 20 1 1915.08 1450.51 2511.48 o -6 20 1 5705.80 6671.61 2303.96 o -3 20 1 50343.96 54280.16 3089.99 o -20 21 1 6666.82 3947.15 2377.73 o -17 21 1 39399.24 39246.33 2908.10 o -14 21 1 1538.62 3947.62 2875.58 o -11 21 1 360037.56 338669.88 10346.93 o -8 21 1 1571.84 1781.47 2298.51 o -5 21 1 7785.82 8020.31 2852.31 o -2 21 1 21.12 1579.82 2543.62 o -19 22 1 157283.38 157534.94 5858.17 o -16 22 1 55628.24 56181.21 2865.81 o -13 22 1 11237.49 9603.41 2821.97 o -10 22 1 161839.17 164299.67 3673.73 o -7 22 1 3561.34 382.87 3136.80 o -4 22 1 17070.41 17047.21 2827.51 o -1 22 1 49348.06 46848.32 2837.55 o -21 23 1 16937.57 15633.82 3237.99 o -18 23 1 27751.95 31223.45 3175.80 o -15 23 1 1246.55 -1185.32 2881.89 o -12 23 1 879645.88 871767.06 21615.43 o -9 23 1 68022.91 70055.43 3576.37 o -6 23 1 62540.91 57914.21 2706.37 o -3 23 1 7116.03 6453.01 2334.07 o -23 24 1 11514.24 11860.25 3115.22 o -20 24 1 40997.41 40389.15 2856.28 o -17 24 1 1935.13 3681.79 2642.07 o -14 24 1 24794.01 25017.31 3322.49 o -11 24 1 198715.69 200649.39 3164.30 o -8 24 1 27101.70 26706.23 2629.92 o -5 24 1 62251.73 63891.02 2594.07 o -2 24 1 417.98 853.33 3246.71 o -22 25 1 8406.71 8068.78 2721.67 o -19 25 1 110.23 -328.15 4076.85 o -16 25 1 12279.84 11555.93 2392.38 o -13 25 1 2283.93 -657.52 2659.96 o -10 25 1 4288.98 4472.41 2537.84 o -7 25 1 45.81 914.04 2588.33 o -4 25 1 64730.02 62299.07 3618.40 o -1 25 1 17959.99 16989.77 3062.89 o -24 26 1 31351.51 29274.98 2829.49 o -21 26 1 25165.54 29647.21 3442.66 o -18 26 1 20253.15 23703.70 3332.08 o -15 26 1 3305.74 1838.93 3637.68 o -12 26 1 103595.85 105812.60 2978.37 o -9 26 1 7073.83 7498.42 3126.45 o -6 26 1 7373.79 6145.88 3307.23 o -3 26 1 13743.11 16706.20 2950.29 o -26 27 1 7742.19 6082.78 3464.60 o -23 27 1 62453.12 65514.15 2831.40 o -20 27 1 19514.97 23316.89 3389.68 o -17 27 1 855.00 2285.24 3093.82 o -14 27 1 1856.12 2184.16 3679.77 o -11 27 1 2061.15 2100.10 3642.93 o -8 27 1 1364.87 1705.56 3149.63 o -5 27 1 207701.69 217631.73 5912.86 o -2 27 1 1784.81 556.95 3364.30 o -25 28 1 1696.21 -1018.72 3550.34 o -22 28 1 208915.06 233732.64 8666.50 o -19 28 1 17.98 1088.00 3380.08 o -16 28 1 15881.49 19744.87 3304.66 o -13 28 1 123587.67 118534.50 4514.43 o -10 28 1 391.72 -999.69 3655.94 o -7 28 1 110717.37 110615.92 4395.31 o -4 28 1 1903.28 5041.94 3250.20 o -24 29 1 188460.80 192153.02 13557.93 o -21 29 1 3170.40 3372.27 3496.29 o -18 29 1 8758.35 7720.71 3939.19 o -15 29 1 184.33 2150.58 5423.44 o -12 29 1 3172.32 4843.34 3939.15 o -9 29 1 5966.66 974.35 3683.48 o -6 29 1 335217.31 335287.41 11108.30 o -23 30 1 16740.16 19875.06 3642.50 o -20 30 1 746.95 -1889.39 3253.13 o -17 30 1 14856.52 16130.85 3976.24 o -14 30 1 10934.45 6627.64 4792.71 o -11 30 1 22773.46 21730.60 3742.05 o -8 30 1 38799.27 37162.64 4607.08 o -19 31 1 90693.74 87508.06 3706.22 o -16 31 1 41560.64 44888.44 4074.28 o -13 31 1 435.27 741.41 4374.62 o 0 1 2 339874.06 293280.41 6060.52 o -2 2 2 231643.95 208043.45 6598.41 o -1 3 2 21774.72 36720.52 3174.66 o -3 4 2 86592.55 109072.87 3304.58 o 0 4 2 58932.65 56524.38 4455.18 o -5 5 2 194377.27 210461.27 5760.53 o -2 5 2 101953.34 121228.80 3777.12 o -4 6 2 7381.70 7825.82 2838.32 o -1 6 2 7732.15 6765.65 2790.77 o -6 7 2 1894.53 1183.56 2807.22 o -3 7 2 1086.47 769.90 2641.43 o 0 7 2 210606.14 206249.80 7148.59 o -8 8 2 4874825.00 5331465.00 71020.70 o -5 8 2 2482.14 4768.98 2730.40 o -2 8 2 21769.88 25659.95 2644.37 o -7 9 2 116325.43 130117.80 2598.10 o -4 9 2 64672.36 61210.90 2453.10 o -1 9 2 2321622.75 2356192.50 51848.06 o -9 10 2 592594.81 596490.00 10070.08 o -6 10 2 307212.47 292600.63 5988.69 o -3 10 2 292096.28 310060.53 6884.01 o 0 10 2 368013.25 356366.88 9731.07 o -11 11 2 86865.73 90076.71 4648.51 o -8 11 2 178266.03 186862.38 3075.71 o -5 11 2 2195309.75 2174804.75 35504.63 o -2 11 2 241367.72 236500.86 3092.63 o -10 12 2 1982.07 1683.18 2841.83 o -7 12 2 532468.56 505626.66 7911.77 o -4 12 2 5128.87 4187.94 2169.74 o -1 12 2 659.44 -1608.10 2211.41 o -12 13 2 5995.64 6723.12 2720.48 o -9 13 2 20125.91 20703.36 2834.06 o -6 13 2 85489.88 84833.10 3210.16 o -3 13 2 24197.69 22978.14 2213.05 o 0 13 2 45104.35 42332.64 3949.86 o -14 14 2 26430.61 25167.03 3330.89 o -11 14 2 39136.30 41886.89 2682.35 o -8 14 2 22727.69 22993.93 3216.90 o -5 14 2 49497.24 49357.77 2971.91 o -2 14 2 7503.05 6850.88 2424.94 o -13 15 2 29991.39 31177.70 2244.65 o -10 15 2 4286.50 4610.78 3229.17 o -7 15 2 66.01 -86.15 2773.64 o -4 15 2 30407.09 32916.45 2347.35 o -1 15 2 29171.14 31497.68 2344.25 o -15 16 2 64188.54 60325.68 3039.28 o -12 16 2 15535.25 11348.21 2641.89 o -9 16 2 86768.52 79642.98 2494.38 o -6 16 2 1625.73 2184.45 2008.25 o -3 16 2 180.99 -317.00 2259.38 o 0 16 2 647406.13 618476.13 16374.31 o -17 17 2 85228.70 74382.09 3164.67 o -14 17 2 10605.70 10771.18 2461.74 o -11 17 2 3547.91 3372.64 2698.84 o -8 17 2 2405684.50 2443261.25 64374.99 o -5 17 2 20527.43 18903.34 2300.82 o -2 17 2 14344.16 12563.34 2141.62 o -16 18 2 133412.66 130195.74 3573.70 o -13 18 2 3715.58 5292.40 2619.77 o -10 18 2 526380.19 515037.53 10234.37 o -7 18 2 15674.45 16954.73 2418.24 o -4 18 2 5467.81 5351.45 2280.91 o -1 18 2 6593.51 6167.98 2500.01 o -18 19 2 174.36 4322.80 2812.38 o -15 19 2 118929.87 119559.34 3229.85 o -12 19 2 14112.26 15533.91 2217.86 o -9 19 2 53676.68 51513.22 2277.79 o -6 19 2 29875.80 29182.87 2301.69 o -3 19 2 122.35 -2061.44 2232.93 o 0 19 2 36165.36 39439.14 3629.80 o -20 20 2 51846.59 55029.44 3615.36 o -17 20 2 6303.52 5810.75 2930.66 o -14 20 2 30561.67 28927.96 2750.92 o -11 20 2 286334.06 284517.97 6636.57 o -8 20 2 994.73 1829.89 2233.35 o -5 20 2 63461.53 71603.41 3514.08 o -2 20 2 14.82 1520.66 3178.12 o -19 21 2 137763.50 132293.80 4100.91 o -16 21 2 28619.46 30607.05 2645.58 o -13 21 2 20891.23 19884.58 3181.16 o -10 21 2 135047.48 140828.34 3296.25 o -7 21 2 11980.17 13621.57 4122.28 o -4 21 2 193.31 17120.94 6568.89 o -1 21 2 43672.79 40808.17 2641.01 o -21 22 2 3994.78 4455.05 3053.50 o -18 22 2 3098.32 1353.22 2730.55 o -15 22 2 11938.39 12039.54 3032.14 o -12 22 2 659457.69 636142.19 18437.75 o -9 22 2 24331.25 21250.63 2945.18 o -6 22 2 44381.09 41447.82 2672.79 o -3 22 2 135461.94 134421.75 3765.85 o 0 22 2 58378.30 55935.58 3522.93 o -23 23 2 48449.65 48047.34 5336.86 o -20 23 2 4672.67 5294.32 2790.89 o -17 23 2 321.71 1818.06 3014.68 o -14 23 2 45922.20 40960.65 3889.54 o -11 23 2 377217.69 385042.63 8769.97 o -8 23 2 9406.35 9851.90 2772.68 o -5 23 2 53410.23 53094.77 2929.61 o -2 23 2 22624.94 24413.83 2928.53 o -22 24 2 13999.05 14431.89 4070.86 o -19 24 2 1539.00 -1084.95 2287.55 o -16 24 2 263495.97 265871.41 8615.35 o -13 24 2 4772.00 3294.80 2767.11 o -10 24 2 8393.99 8257.33 2755.22 o -7 24 2 219718.14 209317.70 5111.93 o -4 24 2 9726.87 11109.35 2849.37 o -1 24 2 23996.33 28780.33 4058.52 o -24 25 2 219563.59 214508.56 4835.18 o -21 25 2 15721.54 18007.89 3324.74 o -18 25 2 38042.13 43877.91 3206.06 o -15 25 2 3572.44 3761.01 2558.32 o -12 25 2 12698.72 9831.66 2913.23 o -9 25 2 127611.26 121698.24 4174.70 o -6 25 2 16530.65 14988.38 2796.94 o -3 25 2 33.95 2247.53 2994.62 o 0 25 2 309238.47 324131.75 9383.82 o -26 26 2 450179.78 481106.56 24581.72 o -23 26 2 1689.86 307.31 3432.21 o -20 26 2 22567.70 23414.69 3618.03 o -17 26 2 776568.06 799785.38 40006.60 o -14 26 2 11729.82 13957.12 3147.32 o -11 26 2 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