# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ND2 SE3 (C-TYP IN I-43D)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 478.70 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.6570 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, -y+1/2, z' '-x+1/2, y, -z' 'y+1/4, -x+3/4, -z+1/4' '-y+3/4, -x+1/4, z+1/4' '-y+3/4, x+3/4, -z+1/4' 'y+1/4, x+1/4, z+1/4' 'y, z, x' '-y, -z+1/2, x' 'y+1/2, -z+1/2, -x' '-y+1/2, z, -x' 'z+1/4, -y+3/4, -x+1/4' 'z+3/4, y+3/4, x+3/4' '-z+3/4, y+3/4, -x+1/4' '-z+1/4, -y+3/4, x+3/4' 'z, x, y' '-z+1/2, x, -y' '-z+1/2, -x, y+1/2' 'z, -x, -y+1/2' 'x+1/4, z+1/4, y+1/4' 'x+3/4, -z+1/4, -y+3/4' '-x+1/4, z+1/4, -y+3/4' '-x+3/4, -z+1/4, y+1/4' 'x+1/2, y+1/2, z+1/2' 'x+1, -y+1, -z+1/2' '-x+1/2, -y+1, z+1/2' '-x+1, y+1/2, -z+1/2' 'y+3/4, -x+5/4, -z+3/4' '-y+5/4, -x+3/4, z+3/4' '-y+5/4, x+5/4, -z+3/4' 'y+3/4, x+3/4, z+3/4' 'y+1/2, z+1/2, x+1/2' '-y+1/2, -z+1, x+1/2' 'y+1, -z+1, -x+1/2' '-y+1, z+1/2, -x+1/2' 'z+3/4, -y+5/4, -x+3/4' 'z+5/4, y+5/4, x+5/4' '-z+5/4, y+5/4, -x+3/4' '-z+3/4, -y+5/4, x+5/4' 'z+1/2, x+1/2, y+1/2' '-z+1, x+1/2, -y+1/2' '-z+1, -x+1/2, y+1' 'z+1/2, -x+1/2, -y+1' 'x+3/4, z+3/4, y+3/4' 'x+5/4, -z+3/4, -y+5/4' '-x+3/4, z+3/4, -y+5/4' '-x+5/4, -z+3/4, y+3/4' _cell_length_a 8.8632 _cell_length_b 8.8632 _cell_length_c 8.8632 _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 2 21888.35 21563.38 371.97 o 1 1 2 23125.66 21818.17 320.00 o 0 2 2 63.70 240.27 96.80 o 0 1 3 210847.39 191176.66 1425.02 o -1 2 3 98996.80 87563.80 3282.44 o 1 2 3 97596.35 87114.15 3133.38 o -2 3 3 71570.91 65501.02 1701.18 o 2 3 3 73380.42 71638.70 2235.02 o 0 0 4 3635.81 3145.42 271.18 o -2 2 4 63612.33 63346.57 1555.70 o 0 2 4 95370.66 87797.80 3101.04 o 2 2 4 66756.13 66487.77 1823.30 o -1 3 4 58048.52 50466.88 1653.61 o 1 3 4 54664.54 49646.78 1529.91 o -4 4 4 229154.19 232633.59 1671.42 o 0 4 4 12716.60 13225.20 389.02 o 4 4 4 217680.16 230420.28 1632.40 o 0 1 5 670.90 702.66 65.02 o -1 2 5 9421.33 9323.91 372.53 o 1 2 5 8831.18 9069.82 358.62 o -2 3 5 71131.01 72313.97 2044.49 o 0 3 5 7002.76 7028.30 243.79 o 2 3 5 74254.81 73872.66 2499.27 o -3 4 5 5780.47 5632.91 167.42 o -1 4 5 74335.95 75444.95 1858.49 o 1 4 5 71415.19 74658.38 1605.31 o 3 4 5 5785.99 5815.78 162.74 o -2 5 5 60455.71 60679.36 1413.31 o 2 5 5 63901.80 64811.71 2462.39 o -1 1 6 130365.86 136273.14 981.50 o 1 1 6 129730.64 133387.11 1040.44 o 0 2 6 101422.89 101560.78 1038.17 o -3 3 6 57413.64 53794.84 1168.30 o -1 3 6 19806.48 18590.24 656.95 o 1 3 6 18268.27 18086.06 535.38 o 3 3 6 58603.59 55498.86 1319.90 o -2 4 6 33100.27 32956.47 823.91 o 0 4 6 57897.35 54953.89 1514.91 o 2 4 6 34307.71 33790.40 829.22 o -5 5 6 66987.63 69400.55 2296.21 o -3 5 6 24172.85 23832.36 465.50 o -1 5 6 21606.16 21528.73 469.45 o 1 5 6 20919.67 21442.11 459.04 o 3 5 6 26361.04 26569.96 619.82 o 5 5 6 69530.91 75909.82 2266.22 o -4 6 6 3300.40 3381.34 153.62 o 0 6 6 15787.41 16010.57 498.84 o 4 6 6 3865.55 3654.99 198.32 o 0 1 7 5471.38 5681.20 230.45 o -1 2 7 69112.06 70232.25 1933.94 o 1 2 7 69499.47 69690.99 1787.62 o -2 3 7 8556.96 8571.63 238.52 o 0 3 7 309.55 310.75 78.79 o 2 3 7 7358.44 7772.87 148.07 o -3 4 7 50997.92 51138.43 1266.05 o -1 4 7 4853.85 4881.25 160.42 o 1 4 7 4869.06 4784.23 141.79 o 3 4 7 48544.04 52298.50 960.27 o -4 5 7 21942.22 20869.36 422.99 o -2 5 7 40347.32 39808.76 887.26 o 0 5 7 60530.37 62645.71 1323.19 o 2 5 7 39440.91 40258.81 854.18 o 4 5 7 20238.74 22787.04 337.28 o -5 6 7 10605.51 9744.08 267.04 o -3 6 7 33188.96 31826.60 703.90 o -1 6 7 15208.77 15038.89 412.81 o 1 6 7 14990.53 15067.11 413.76 o 3 6 7 31632.08 33574.91 546.99 o 5 6 7 9399.02 9440.16 221.79 o -6 7 7 16807.32 17136.94 734.73 o -2 7 7 29305.03 29091.50 1015.14 o 2 7 7 29198.10 31205.78 1138.58 o 6 7 7 16930.65 17903.76 664.32 o 0 0 8 6893.23 8165.23 966.81 o -2 2 8 44955.30 47959.58 1784.86 o 0 2 8 12.24 54.45 93.02 o 2 2 8 46079.90 49069.15 1864.45 o -1 3 8 4733.52 5155.31 169.29 o 1 3 8 5966.07 5912.67 289.82 o -4 4 8 23765.76 23558.26 807.28 o -2 4 8 39828.45 38918.71 1032.67 o 0 4 8 24987.39 24480.43 659.69 o 2 4 8 39828.48 40129.87 1069.32 o 4 4 8 25354.68 26181.91 655.89 o -3 5 8 3466.35 3381.97 124.26 o -1 5 8 63138.95 67515.99 1416.54 o 1 5 8 64302.52 70316.92 1543.21 o 3 5 8 3463.90 3440.43 151.50 o -6 6 8 51918.71 53967.67 2409.81 o -4 6 8 30033.15 29439.26 705.92 o -2 6 8 1503.88 1379.13 124.86 o 0 6 8 9.01 72.39 126.86 o 2 6 8 1968.91 1599.24 135.54 o 4 6 8 30033.19 32376.77 644.94 o 6 6 8 52130.79 54410.11 2202.43 o -5 7 8 3139.08 3317.66 185.73 o -3 7 8 46967.55 46158.39 986.72 o -1 7 8 3086.09 3143.79 160.45 o 1 7 8 3079.10 3069.93 184.33 o 3 7 8 48026.10 50400.14 995.90 o 5 7 8 3847.92 3848.78 221.33 o -4 8 8 3384.44 3848.73 280.90 o 0 8 8 166650.92 178869.78 944.69 o 4 8 8 4079.34 3814.02 323.81 o 0 1 9 4438.79 4318.24 143.62 o -1 2 9 87673.89 95806.03 1045.75 o 1 2 9 86815.67 96674.09 973.17 o -2 3 9 4290.60 4577.90 145.51 o 0 3 9 2211.21 1942.88 123.27 o 2 3 9 4731.29 4651.10 151.01 o -3 4 9 27400.48 27553.63 701.66 o -1 4 9 3369.70 3017.77 121.01 o 1 4 9 3392.28 3548.30 135.06 o 3 4 9 29021.84 28731.38 551.36 o -4 5 9 17951.38 17628.33 434.22 o -2 5 9 6627.27 6449.01 161.99 o 0 5 9 57954.95 58691.75 1213.56 o 2 5 9 6532.32 6530.00 151.38 o 4 5 9 20058.82 20621.20 459.20 o -5 6 9 6556.34 6200.06 197.42 o -3 6 9 11187.89 10761.34 255.98 o -1 6 9 2146.00 2175.60 155.65 o 1 6 9 2727.27 2717.03 171.80 o 3 6 9 11759.03 11253.01 252.54 o 5 6 9 6399.94 6523.68 227.27 o -6 7 9 37482.52 36061.94 1208.68 o -4 7 9 6552.50 6569.84 222.88 o -2 7 9 4499.28 4223.51 189.28 o 0 7 9 7327.34 7100.04 209.32 o 2 7 9 3903.04 4568.50 234.01 o 4 7 9 6565.93 6544.88 263.19 o 6 7 9 37912.08 37689.43 1248.32 o -5 8 9 2809.53 2342.34 291.80 o -3 8 9 28616.61 27232.25 653.88 o -1 8 9 2068.69 1827.81 236.45 o 1 8 9 2058.02 1912.27 247.91 o 3 8 9 27936.10 28189.82 734.97 o 5 8 9 1873.83 2447.24 335.59 o -2 9 9 2229.40 1959.10 383.48 o 2 9 9 2831.36 2471.28 438.94 o -1 1 10 55205.96 58925.95 2500.65 o 1 1 10 53510.18 60567.38 2293.05 o 0 2 10 13364.16 13420.71 350.95 o -3 3 10 19554.35 19214.29 762.01 o -1 3 10 96.37 484.19 139.00 o 1 3 10 274.45 427.23 140.72 o 3 3 10 18553.92 18781.65 748.97 o -2 4 10 36318.94 36123.41 804.43 o 0 4 10 31012.88 33228.81 774.52 o 2 4 10 33888.39 36005.18 780.20 o -5 5 10 16325.38 14615.35 616.27 o -3 5 10 36779.57 36422.49 969.65 o -1 5 10 14784.30 14651.41 358.77 o 1 5 10 14894.08 15260.96 351.83 o 3 5 10 34887.16 37544.60 846.97 o 5 5 10 14087.32 15726.49 555.62 o -4 6 10 10792.83 9634.33 255.24 o -2 6 10 0.00 260.01 183.51 o 0 6 10 3057.39 2878.09 198.60 o 2 6 10 0.00 280.67 205.56 o 4 6 10 9680.02 9939.30 278.05 o -5 7 10 46.16 629.95 287.23 o -3 7 10 26011.68 24772.01 611.00 o -1 7 10 11911.44 11658.04 274.81 o 1 7 10 11208.30 11072.20 259.29 o 3 7 10 26231.51 26323.16 658.87 o 5 7 10 211.93 685.93 320.05 o -4 8 10 18730.23 16950.87 619.90 o -2 8 10 8139.68 7226.70 311.96 o 0 8 10 5.47 61.03 276.71 o 2 8 10 7066.10 7615.49 375.39 o 4 8 10 18730.22 16993.11 437.81 o -1 9 10 6500.94 6319.19 477.14 o 1 9 10 8191.28 6972.18 539.19 o 0 1 11 1679.99 1867.86 139.53 o -1 2 11 3228.48 3321.61 150.64 o 1 2 11 4140.76 3803.04 155.57 o -2 3 11 19575.63 20077.12 575.75 o 0 3 11 2941.43 3021.00 177.58 o 2 3 11 19846.50 21046.31 589.55 o -3 4 11 2184.59 2316.63 216.25 o -1 4 11 20661.25 22114.54 557.63 o 1 4 11 22146.89 22698.76 573.92 o 3 4 11 2212.27 2345.29 254.31 o -4 5 11 5829.53 5168.11 249.18 o -2 5 11 18758.57 18405.76 507.65 o 0 5 11 6138.32 6634.00 237.60 o 2 5 11 17744.35 18033.12 488.20 o 4 5 11 5868.25 5877.96 280.41 o -5 6 11 18976.96 18457.39 1859.55 o -3 6 11 16864.06 15878.64 435.76 o -1 6 11 19000.01 19646.58 425.57 o 1 6 11 20296.04 20050.83 401.17 o 3 6 11 17044.40 16074.75 450.51 o 5 6 11 18163.31 17742.64 1229.16 o -2 7 11 19959.31 19001.51 517.11 o 0 7 11 34186.88 34759.32 846.97 o 2 7 11 20729.64 19777.19 527.29 o 0 0 12 48217.82 50891.67 703.62 o -2 2 12 22058.95 21105.00 902.64 o 0 2 12 22703.89 25142.71 714.34 o 2 2 12 20814.72 21450.55 967.69 o -1 3 12 32492.52 34363.12 1029.64 o 1 3 12 33964.60 35405.86 1077.05 o -4 4 12 49877.63 51900.89 1020.57 o -2 4 12 20.84 517.46 246.28 o 0 4 12 10512.86 9981.47 288.88 o 2 4 12 20.84 419.54 274.91 o 4 4 12 55491.34 53689.53 837.16 o -3 5 12 1684.85 1775.38 322.51 o -1 5 12 4978.82 5025.61 308.80 o 1 5 12 6393.41 5482.14 317.14 o 3 5 12 1682.22 1574.64 350.03 o 0 6 12 18157.43 16102.71 533.00 o 0 1 13 26147.64 28062.27 939.03 o -1 2 13 4083.02 3560.74 282.61 o 1 2 13 4010.77 4041.09 301.06 o -2 3 13 21390.92 21656.44 482.05 o 0 3 13 5678.60 6088.24 330.54 o 2 3 13 19052.29 20755.66 533.56 o