# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_nipdas71 _shelx_title ' mo_nipdas7_0m in Fd-3m #227' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2831.52 _exptl_crystal_F_000 5275.00 _reflns_d_resolution_high 0.6179 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x+1/4, z+1/4' '-x+1/4, -y+1/4, z' 'y+1/4, -x, z+1/4' 'x+1/4, -z, y+1/4' 'x, -y+1/4, -z+1/4' 'x+1/4, z+1/4, -y' 'z+1/4, y+1/4, -x' '-x+1/4, y, -z+1/4' '-z, y+1/4, x+1/4' 'z, x, y' 'y, z, x' '-y+1/4, -z+1/4, x' 'z, -x+1/4, -y+1/4' '-y+1/4, z, -x+1/4' '-z+1/4, -x+1/4, y' '-z+1/4, x, -y+1/4' 'y, -z+1/4, -x+1/4' 'y+1/4, x+1/4, -z' '-y, -x, -z' '-x, z+1/4, y+1/4' '-x, -z, -y' 'z+1/4, -y, x+1/4' '-z, -y, -x' 'x, y+1/2, z+1/2' '-y, x+3/4, z+3/4' '-x+1/4, -y+3/4, z+1/2' 'y+1/4, -x+1/2, z+3/4' 'x+1/4, -z+1/2, y+3/4' 'x, -y+3/4, -z+3/4' 'x+1/4, z+3/4, -y+1/2' 'z+1/4, y+3/4, -x+1/2' '-x+1/4, y+1/2, -z+3/4' '-z, y+3/4, x+3/4' 'z, x+1/2, y+1/2' 'y, z+1/2, x+1/2' '-y+1/4, -z+3/4, x+1/2' 'z, -x+3/4, -y+3/4' '-y+1/4, z+1/2, -x+3/4' '-z+1/4, -x+3/4, y+1/2' '-z+1/4, x+1/2, -y+3/4' 'y, -z+3/4, -x+3/4' 'y+1/4, x+3/4, -z+1/2' '-y, -x+1/2, -z+1/2' '-x, z+3/4, y+3/4' '-x, -z+1/2, -y+1/2' 'z+1/4, -y+1/2, x+3/4' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-y+1/2, x+1/4, z+3/4' '-x+3/4, -y+1/4, z+1/2' 'y+3/4, -x, z+3/4' 'x+3/4, -z, y+3/4' 'x+1/2, -y+1/4, -z+3/4' 'x+3/4, z+1/4, -y+1/2' 'z+3/4, y+1/4, -x+1/2' '-x+3/4, y, -z+3/4' '-z+1/2, y+1/4, x+3/4' 'z+1/2, x, y+1/2' 'y+1/2, z, x+1/2' '-y+3/4, -z+1/4, x+1/2' 'z+1/2, -x+1/4, -y+3/4' '-y+3/4, z, -x+3/4' '-z+3/4, -x+1/4, y+1/2' '-z+3/4, x, -y+3/4' 'y+1/2, -z+1/4, -x+3/4' 'y+3/4, x+1/4, -z+1/2' '-y+1/2, -x, -z+1/2' '-x+1/2, z+1/4, y+3/4' '-x+1/2, -z, -y+1/2' 'z+3/4, -y, x+3/4' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-y+1/2, x+3/4, z+1/4' '-x+3/4, -y+3/4, z' 'y+3/4, -x+1/2, z+1/4' 'x+3/4, -z+1/2, y+1/4' 'x+1/2, -y+3/4, -z+1/4' 'x+3/4, z+3/4, -y' 'z+3/4, y+3/4, -x' '-x+3/4, y+1/2, -z+1/4' '-z+1/2, y+3/4, x+1/4' 'z+1/2, x+1/2, y' 'y+1/2, z+1/2, x' '-y+3/4, -z+3/4, x' 'z+1/2, -x+3/4, -y+1/4' '-y+3/4, z+1/2, -x+1/4' '-z+3/4, -x+3/4, y' '-z+3/4, x+1/2, -y+1/4' 'y+1/2, -z+3/4, -x+1/4' 'y+3/4, x+3/4, -z' '-y+1/2, -x+1/2, -z' '-x+1/2, z+3/4, y+1/4' '-x+1/2, -z+1/2, -y' 'z+3/4, -y+1/2, x+1/4' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'y, -x-1/4, -z-1/4' 'x-1/4, y-1/4, -z' '-y-1/4, x, -z-1/4' '-x-1/4, z, -y-1/4' '-x, y-1/4, z-1/4' '-x-1/4, -z-1/4, y' '-z-1/4, -y-1/4, x' 'x-1/4, -y, z-1/4' 'z, -y-1/4, -x-1/4' '-z, -x, -y' '-y, -z, -x' 'y-1/4, z-1/4, -x' '-z, x-1/4, y-1/4' 'y-1/4, -z, x-1/4' 'z-1/4, x-1/4, -y' 'z-1/4, -x, y-1/4' '-y, z-1/4, x-1/4' '-y-1/4, -x-1/4, z' 'y, x, z' 'x, -z-1/4, -y-1/4' 'x, z, y' '-z-1/4, y, -x-1/4' 'z, y, x' '-x, -y+1/2, -z+1/2' 'y, -x+1/4, -z+1/4' 'x-1/4, y+1/4, -z+1/2' '-y-1/4, x+1/2, -z+1/4' '-x-1/4, z+1/2, -y+1/4' '-x, y+1/4, z+1/4' '-x-1/4, -z+1/4, y+1/2' '-z-1/4, -y+1/4, x+1/2' 'x-1/4, -y+1/2, z+1/4' 'z, -y+1/4, -x+1/4' '-z, -x+1/2, -y+1/2' '-y, -z+1/2, -x+1/2' 'y-1/4, z+1/4, -x+1/2' '-z, x+1/4, y+1/4' 'y-1/4, -z+1/2, x+1/4' 'z-1/4, x+1/4, -y+1/2' 'z-1/4, -x+1/2, y+1/4' '-y, z+1/4, x+1/4' '-y-1/4, -x+1/4, z+1/2' 'y, x+1/2, z+1/2' 'x, -z+1/4, -y+1/4' 'x, z+1/2, y+1/2' '-z-1/4, y+1/2, -x+1/4' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'y+1/2, -x-1/4, -z+1/4' 'x+1/4, y-1/4, -z+1/2' '-y+1/4, x, -z+1/4' '-x+1/4, z, -y+1/4' '-x+1/2, y-1/4, z+1/4' '-x+1/4, -z-1/4, y+1/2' '-z+1/4, -y-1/4, x+1/2' 'x+1/4, -y, z+1/4' 'z+1/2, -y-1/4, -x+1/4' '-z+1/2, -x, -y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/4, z-1/4, -x+1/2' '-z+1/2, x-1/4, y+1/4' 'y+1/4, -z, x+1/4' 'z+1/4, x-1/4, -y+1/2' 'z+1/4, -x, y+1/4' '-y+1/2, z-1/4, x+1/4' '-y+1/4, -x-1/4, z+1/2' 'y+1/2, x, z+1/2' 'x+1/2, -z-1/4, -y+1/4' 'x+1/2, z, y+1/2' '-z+1/4, y, -x+1/4' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'y+1/2, -x+1/4, -z-1/4' 'x+1/4, y+1/4, -z' '-y+1/4, x+1/2, -z-1/4' '-x+1/4, z+1/2, -y-1/4' '-x+1/2, y+1/4, z-1/4' '-x+1/4, -z+1/4, y' '-z+1/4, -y+1/4, x' 'x+1/4, -y+1/2, z-1/4' 'z+1/2, -y+1/4, -x-1/4' '-z+1/2, -x+1/2, -y' '-y+1/2, -z+1/2, -x' 'y+1/4, z+1/4, -x' '-z+1/2, x+1/4, y-1/4' 'y+1/4, -z+1/2, x-1/4' 'z+1/4, x+1/4, -y' 'z+1/4, -x+1/2, y-1/4' '-y+1/2, z+1/4, x-1/4' '-y+1/4, -x+1/4, z' 'y+1/2, x+1/2, z' 'x+1/2, -z+1/4, -y-1/4' 'x+1/2, z+1/2, y' '-z+1/4, y+1/2, -x-1/4' 'z+1/2, y+1/2, x' _cell_length_a 12.2966 _cell_length_b 12.2966 _cell_length_c 12.2966 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 1 1 1 6548.95 7905.67 1083.35 o 0 2 2 936.55 2424.40 1578.66 o 2 2 2 74266.13 80950.20 4387.62 o 1 1 3 5057.92 5219.54 865.44 o 1 3 3 10528.12 11664.30 983.41 o 3 3 3 1117418.75 1089622.50 44410.07 o 0 0 4 845.66 4643.33 2719.80 o 2 2 4 246896.41 230328.91 6215.17 o 0 4 4 8017494.50 6906565.50 302001.94 o 2 4 4 275631.38 246342.70 7696.77 o 4 4 4 3733.44 3218.12 2376.66 o 1 1 5 1627091.63 1487442.00 41941.20 o 1 3 5 1257.65 1265973.38 237287.83 o 3 3 5 147688.55 144600.75 5221.77 o 1 5 5 33171.09 33042.06 1868.41 o 3 5 5 290199.59 283032.28 6545.92 o 5 5 5 1756963.13 1893546.50 105672.70 o 0 2 6 122546.92 113076.41 4655.97 o 2 2 6 549851.44 519829.06 13175.76 o 2 4 6 21309.28 22241.95 1083.88 o 4 4 6 10361.97 11378.76 1851.39 o 0 6 6 930120.81 821874.75 40018.79 o 2 6 6 509099.31 484238.66 14898.87 o 4 6 6 86616.70 84707.33 2649.41 o 6 6 6 461583.38 403797.59 24407.30 o 1 1 7 86251.80 90217.43 4263.07 o 1 3 7 185749.30 185338.33 4085.37 o 3 3 7 23685.46 24816.79 1786.98 o 1 5 7 225.23 -775.91 1190.78 o 3 5 7 48254.22 49343.89 1599.96 o 5 5 7 265128.28 255218.94 5962.82 o 1 7 7 218106.88 221801.94 6504.57 o 3 7 7 381295.28 405138.66 16005.56 o 5 7 7 33968.83 97951.08 17962.88 o 7 7 7 63722.40 64871.37 5681.22 o 0 0 8 2728856.75 2323179.50 126257.38 o 2 2 8 315567.31 323553.63 7959.44 o 0 4 8 21965.52 22169.64 2150.42 o 2 4 8 235714.69 241278.00 4958.28 o 4 4 8 1740725.00 1771449.63 41117.88 o 2 6 8 45114.26 50222.06 2038.88 o 4 6 8 8748.19 7492.51 1787.58 o 6 6 8 44968.89 45835.47 2983.00 o 0 8 8 1248721.75 1237907.00 53034.32 o 2 8 8 233709.88 242544.31 7155.14 o 4 8 8 67752.27 66291.02 3397.63 o 6 8 8 13657.01 20768.48 3383.30 o 8 8 8 375457.50 378505.72 18089.08 o 1 1 9 17614.38 13380.58 2309.38 o 1 3 9 382278.94 374682.28 8180.64 o 3 3 9 176861.56 183277.06 4914.37 o 1 5 9 454159.09 468511.28 10934.29 o 3 5 9 175181.67 219637.31 12279.38 o 5 5 9 149903.80 156763.53 4490.86 o 1 7 9 54.92 -1685.81 1735.44 o 3 7 9 96843.16 98829.52 3497.56 o 5 7 9 25114.80 29101.45 2275.55 o 7 7 9 122684.78 120280.34 4909.24 o 1 9 9 281812.38 294467.81 13596.90 o 3 9 9 8250.04 5404.86 3152.08 o 5 9 9 551596.13 566687.31 22010.77 o 7 9 9 143368.45 127637.53 6102.38 o 9 9 9 33135.61 33361.67 8117.61 o 0 2 10 249076.63 223192.53 8202.75 o 2 2 10 959116.63 919853.25 32351.21 o 2 4 10 2527.20 1639.33 1907.41 o 4 4 10 55104.45 62985.56 3729.68 o 0 6 10 1721.53 2454.41 2251.21 o 2 6 10 434644.34 444968.31 9722.42 o 4 6 10 306716.03 327758.72 9872.35 o 6 6 10 265217.31 262045.02 7958.67 o 2 8 10 2767.37 2120.11 2113.00 o 4 8 10 45979.05 47788.31 2768.25 o 6 8 10 23874.15 23409.27 2712.31 o 8 8 10 63061.07 62385.45 4875.16 o 0 10 10 589957.25 594618.69 41444.40 o 2 10 10 89372.17 103010.51 6876.31 o 4 10 10 45227.86 39524.52 4326.35 o 6 10 10 188361.94 179253.78 8400.27 o 8 10 10 35117.68 29249.26 4883.79 o 10 10 10 174345.70 152897.77 21840.49 o 1 1 11 50476.01 47956.30 3139.10 o 1 3 11 45590.21 48649.37 2296.47 o 3 3 11 43830.41 44052.32 3528.46 o 1 5 11 133162.23 156265.45 5390.72 o 3 5 11 626.69 4165.37 2163.50 o 5 5 11 148.21 -448.51 2808.39 o 1 7 11 2212.64 753.79 2122.33 o 3 7 11 188906.13 194804.52 5748.82 o 5 7 11 127521.12 128655.52 4000.27 o 7 7 11 201109.34 198079.25 7292.19 o 1 9 11 7605.99 9609.76 2672.63 o 3 9 11 66.78 2905.17 2495.91 o 5 9 11 51888.75 50571.37 3511.93 o 7 9 11 2140.68 1554.38 3090.78 o 9 9 11 58519.34 57648.89 5436.54 o 1 11 11 188793.53 194855.92 10148.54 o 3 11 11 38254.94 37126.33 4620.51 o 5 11 11 49960.15 45434.45 5349.72 o 7 11 11 18587.16 17034.40 5306.89 o 9 11 11 32024.60 20477.86 5663.52 o 11 11 11 118500.25 95083.41 14164.79 o 0 0 12 150540.88 151465.97 10043.75 o 2 2 12 212674.44 218463.61 11139.28 o 0 4 12 426705.94 415519.34 15075.64 o 2 4 12 21373.32 23335.07 2639.36 o 4 4 12 3577.87 5136.81 3676.82 o 2 6 12 300303.44 304694.75 8533.48 o 4 6 12 2067.09 1839.30 2461.43 o 6 6 12 18424.11 10725.91 4099.32 o 0 8 12 145946.08 145366.33 7863.74 o 2 8 12 27456.33 23483.81 2888.35 o 4 8 12 368289.75 365363.09 9901.44 o 6 8 12 1913.27 5781.41 3079.84 o 8 8 12 143678.70 135929.31 8684.34 o 2 10 12 1817.56 2090.81 2931.20 o 4 10 12 5564.71 3595.66 2912.38 o 6 10 12 76732.84 74866.48 4304.76 o 8 10 12 4207.18 -865.70 3611.56 o 10 10 12 49229.09 38988.38 6254.09 o 0 12 12 439253.09 434114.72 39653.43 o 2 12 12 5629.82 5479.81 4865.37 o 4 12 12 290721.53 266161.25 17808.14 o 6 12 12 327.82 -802.13 4970.73 o 8 12 12 17670.20 6801.41 5562.71 o 10 12 12 1662.68 -4923.74 7219.76 o 1 1 13 72356.04 82449.09 4165.00 o 1 3 13 5393.93 6909.64 2218.52 o 3 3 13 119466.82 123364.41 6217.01 o 1 5 13 200691.75 211592.22 6191.76 o 3 5 13 30699.04 30491.23 3142.43 o 5 5 13 119422.15 128274.80 6075.55 o 1 7 13 97616.23 103027.66 4005.24 o 3 7 13 86451.70 92786.68 3473.06 o 5 7 13 577.13 274.96 2908.28 o 7 7 13 42.91 1273.08 4558.65 o 1 9 13 42776.67 42307.85 3570.72 o 3 9 13 121032.30 119520.99 4651.19 o 5 9 13 80804.59 79860.21 4671.00 o 7 9 13 3767.01 5819.24 3772.90 o 9 9 13 278115.19 254506.08 12871.30 o 1 11 13 8269.31 9849.25 3419.57 o 3 11 13 712.54 2027.72 3407.79 o 5 11 13 82015.01 72189.77 4701.50 o 7 11 13 1837.63 -85.51 3677.08 o 9 11 13 1055.19 -303.18 4157.05 o 1 13 13 28549.86 22702.07 5616.01 o 3 13 13 44.19 -494.61 5323.29 o 5 13 13 154756.95 131978.64 8742.91 o 7 13 13 26868.22 31010.28 10431.38 o 0 2 14 108469.76 120467.08 5176.66 o 2 2 14 689766.94 686734.50 31207.94 o 2 4 14 65765.95 95964.99 7777.66 o 4 4 14 55943.22 58697.45 4895.20 o 0 6 14 163019.41 169488.66 8428.79 o 2 6 14 249863.13 262340.88 9846.87 o 4 6 14 97360.41 104486.98 5427.23 o 6 6 14 191294.66 180548.44 8026.22 o 2 8 14 6746.17 6794.11 3162.57 o 4 8 14 79491.95 77443.24 4029.30 o 6 8 14 38071.85 29853.63 4140.07 o 8 8 14 73160.36 67294.70 6954.58 o 0 10 14 182508.42 175431.34 13222.52 o 2 10 14 35321.13 32125.38 3794.68 o 4 10 14 172129.17 157216.80 7628.26 o 6 10 14 71008.79 69225.34 6388.02 o 8 10 14 54246.51 45345.59 4851.65 o 10 10 14 170964.66 205204.91 23147.63 o 2 12 14 403.58 1458.54 3715.34 o 4 12 14 6344.84 1724.13 3999.75 o 6 12 14 821.47 543.56 4419.01 o 0 14 14 211638.28 243090.58 53989.24 o 2 14 14 2224.27 -9238.55 11713.49 o 1 1 15 4809.26 7018.48 3887.41 o 1 3 15 16676.20 18263.69 3204.89 o 3 3 15 163607.39 167583.55 8560.80 o 1 5 15 4282.25 5735.39 3103.26 o 3 5 15 11127.16 16714.29 3527.72 o 5 5 15 78261.55 84410.53 5706.37 o 1 7 15 79699.59 88972.35 4410.47 o 3 7 15 751.06 -1433.05 3482.61 o 5 7 15 6110.88 3566.13 3526.68 o 7 7 15 74891.37 77067.41 7711.82 o 1 9 15 66268.05 64569.36 4113.98 o 3 9 15 3010.38 2284.60 3485.70 o 5 9 15 80727.30 69539.55 5039.45 o 7 9 15 2561.85 3792.61 4129.15 o 9 9 15 1401.83 -602.09 8022.83 o 1 11 15 3466.11 3434.13 3763.87 o 3 11 15 25502.06 19135.51 4240.33 o 5 11 15 25314.40 20371.25 4554.53 o 7 11 15 31662.28 41349.29 8494.37 o 1 13 15 13778.07 5908.86 8191.75 o 0 0 16 108414.50 122726.16 13279.90 o 2 2 16 252738.36 267864.97 13030.50 o 0 4 16 640.07 -4357.58 4481.87 o 2 4 16 12345.97 16862.83 3473.25 o 4 4 16 150076.47 163387.20 11337.29 o 2 6 16 38498.48 35808.14 4007.27 o 4 6 16 274.41 -418.89 3522.72 o 6 6 16 217672.61 226375.09 17863.69 o 0 8 16 211401.98 217281.34 14475.90 o 2 8 16 12343.83 10059.52 4001.90 o 4 8 16 105363.00 101611.18 5192.17 o 6 8 16 399.33 -2094.05 4144.92 o 8 8 16 44639.00 43685.16 8324.20 o 2 10 16 59970.41 54237.23 4690.73 o 4 10 16 5583.02 4637.31 4509.32 o 6 10 16 9195.59 9228.18 7733.53 o 1 1 17 36755.90 44703.13 6615.11 o 1 3 17 2556.78 3642.16 4006.97 o 3 3 17 21894.61 20160.02 5433.18 o 1 5 17 304.52 -674.53 3599.58 o 3 5 17 1477.03 908.51 3636.08 o 5 5 17 117461.48 115011.31 9803.31 o 1 7 17 50383.77 47736.75 4327.04 o 3 7 17 238.42 1295.15 3795.83 o 5 7 17 37419.46 36439.89 4454.15 o 7 7 17 13518.22 7842.68 8783.52 o 1 9 17 24846.66 28330.60 4463.39 o 3 9 17 7180.21 5325.53 4545.50 o 5 9 17 30842.45 30831.20 7500.74 o 0 2 18 18698.43 25070.85 7087.02 o 2 2 18 231814.55 289849.75 14330.03 o 2 4 18 60532.51 63054.77 5201.87 o 4 4 18 12259.83 10810.26 6473.87 o 0 6 18 243670.72 265610.88 17067.95 o 2 6 18 127633.20 141062.66 7316.82 o 4 6 18 15785.62 15328.85 4348.73 o 6 6 18 77560.13 98282.45 11510.91 o 2 8 18 11512.27 16043.78 5201.62 o 1 1 19 78281.56 96503.63 9647.16 o 1 3 19 6923.56 6447.88 5114.03 o 3 3 19 40432.87 50317.66 8616.45 o 1 5 19 15970.25 11343.18 6148.26 o 3 5 19 11993.02 13078.48 6320.12 o