# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' babri in Pnma' _shelx_refln_list_code 4 _shelx_F_calc_maximum 295.83 _exptl_crystal_F_000 577.05 _reflns_d_resolution_high 0.8406 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 8.6837 _cell_length_b 5.0599 _cell_length_c 10.0607 _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 2 0 0 2067.88 2256.71 51.43 o 4 0 0 29100.95 28237.18 246.69 o 6 0 0 293.63 424.73 305.20 o 8 0 0 12126.84 11473.05 410.83 o 10 0 0 7964.39 8189.86 410.10 o 2 1 0 16640.47 17631.21 242.48 o 4 1 0 15294.80 15630.95 121.41 o 6 1 0 1745.55 1766.70 79.69 o 8 1 0 52661.48 53495.76 567.81 o 10 1 0 161.33 325.82 234.51 o 2 2 0 1553.87 1596.35 46.07 o 4 2 0 21724.13 21313.98 200.78 o 6 2 0 227.82 200.68 68.64 o 8 2 0 10133.91 10062.30 380.40 o 2 3 0 8541.70 8296.77 117.10 o 4 3 0 9150.88 9025.64 154.09 o 6 3 0 1265.17 1280.39 130.33 o 8 3 0 36954.40 36744.20 458.97 o 0 4 0 87514.95 85664.81 1571.95 o 2 4 0 830.20 808.86 203.31 o 4 4 0 11258.09 11459.44 190.77 o 6 4 0 105.83 276.50 92.73 o 2 5 0 3756.64 4060.88 484.35 o 0 6 0 35619.17 38741.52 1089.00 o 1 0 1 13.58 27.82 12.81 o 2 0 1 1707.80 1714.21 33.20 o 3 0 1 43302.32 44742.67 276.92 o 4 0 1 2562.36 2592.29 48.77 o 5 0 1 7.07 18.53 28.54 o 6 0 1 31773.48 32618.42 258.36 o 7 0 1 189.73 89.03 79.34 o 8 0 1 5.14 -102.68 161.57 o 9 0 1 1865.07 2013.60 184.42 o 10 0 1 12161.71 12892.75 359.40 o 0 1 1 665.81 742.25 35.41 o 1 1 1 4158.84 4067.00 38.88 o 2 1 1 78630.53 76126.96 365.20 o 3 1 1 12874.95 13118.10 80.82 o 4 1 1 1187.21 1170.70 33.18 o 5 1 1 43348.20 43161.20 211.51 o 6 1 1 9050.71 9136.30 100.58 o 7 1 1 77.07 100.74 46.43 o 8 1 1 1674.60 1505.55 129.03 o 9 1 1 382.61 178.23 366.48 o 10 1 1 661.99 532.11 178.06 o 1 2 1 10.91 38.64 19.47 o 2 2 1 1166.65 1108.58 31.57 o 3 2 1 30717.41 29543.16 210.96 o 4 2 1 1910.71 1826.33 54.01 o 5 2 1 6.13 45.70 36.54 o 6 2 1 25534.58 25840.49 200.78 o 7 2 1 157.07 92.84 59.14 o 8 2 1 5.56 -6.47 62.26 o 9 2 1 1589.08 1746.71 123.02 o 0 3 1 401.14 425.48 122.82 o 1 3 1 2226.53 2140.51 62.91 o 2 3 1 41714.10 40565.51 278.40 o 3 3 1 7406.28 7033.05 106.07 o 4 3 1 695.54 709.39 53.06 o 5 3 1 27869.06 27212.69 229.57 o 6 3 1 6009.87 5970.66 115.95 o 7 3 1 63.97 57.45 59.14 o 8 3 1 1201.83 1272.99 83.25 o 1 4 1 6.87 -25.31 77.50 o 2 4 1 541.91 604.17 196.17 o 3 4 1 15469.68 15456.15 186.22 o 4 4 1 952.49 1036.30 65.63 o 5 4 1 6.50 40.98 66.04 o 6 4 1 14482.05 14263.33 200.53 o 7 4 1 101.54 232.49 121.98 o 0 5 1 241.28 198.43 141.02 o 1 5 1 994.52 1405.58 133.25 o 2 5 1 18497.27 19219.10 383.93 o 3 5 1 3546.37 3511.93 240.94 o 4 5 1 272.95 259.87 173.16 o 5 5 1 13655.77 13486.76 347.96 o 0 0 2 273.50 312.33 18.73 o 1 0 2 9165.93 9203.30 71.55 o 2 0 2 11606.48 11809.40 104.84 o 3 0 2 68611.12 67483.61 642.00 o 4 0 2 13581.01 13566.29 107.27 o 5 0 2 8716.06 8946.13 103.69 o 6 0 2 16.66 -2.61 44.26 o 7 0 2 26271.02 27068.99 268.86 o 8 0 2 296.97 288.55 113.16 o 9 0 2 4739.02 4984.57 262.21 o 10 0 2 605.06 354.08 165.16 o 1 1 2 49776.72 51462.38 271.39 o 2 1 2 1727.08 1814.04 28.17 o 3 1 2 261.21 267.06 24.40 o 4 1 2 6065.54 6213.13 55.74 o 5 1 2 18678.70 18765.16 120.61 o 6 1 2 8515.84 8592.30 96.10 o 7 1 2 23.06 94.51 51.77 o 8 1 2 192.62 194.55 75.81 o 9 1 2 4349.60 4687.58 136.41 o 10 1 2 641.03 566.97 270.30 o 0 2 2 183.18 49.15 29.25 o 1 2 2 6443.29 6345.54 78.15 o 2 2 2 7929.64 7730.52 78.92 o 3 2 2 49912.03 48159.59 241.97 o 4 2 2 10328.00 10054.40 103.36 o 5 2 2 6964.70 6975.68 87.02 o 6 2 2 15.35 -35.00 35.00 o 7 2 2 21593.11 21512.55 200.53 o 8 2 2 249.73 170.39 63.90 o 9 2 2 3950.48 4061.30 144.85 o 1 3 2 25816.88 25171.20 312.23 o 2 3 2 955.92 940.50 42.48 o 3 3 2 173.97 161.52 44.41 o 4 3 2 3728.31 3718.30 99.53 o 5 3 2 12030.31 11986.07 153.05 o 6 3 2 5666.51 5549.92 93.57 o 7 3 2 22.11 29.74 51.60 o 8 3 2 129.49 237.87 73.39 o 0 4 2 75.84 8.13 151.93 o 1 4 2 3113.92 3098.79 148.87 o 2 4 2 3833.43 3658.97 139.40 o 3 4 2 25605.10 25281.50 274.19 o 4 4 2 5475.40 5151.71 142.80 o 5 4 2 4098.56 3927.41 99.59 o 6 4 2 11.70 17.17 53.47 o 7 4 2 12743.78 12680.26 156.63 o 1 5 2 11273.91 11651.04 299.82 o 2 5 2 457.28 569.29 133.23 o 3 5 2 116.64 204.33 371.73 o 4 5 2 1741.89 1806.63 185.35 o 5 5 2 5908.09 5932.90 166.55 o 1 0 3 31442.66 31214.44 270.07 o 2 0 3 5458.30 5787.84 66.62 o 3 0 3 20862.26 21077.27 161.49 o 4 0 3 201.22 138.55 32.44 o 5 0 3 399.94 350.00 46.68 o 6 0 3 11396.76 11770.39 157.60 o 7 0 3 13182.46 13601.08 183.19 o 8 0 3 12587.42 13175.03 226.06 o 9 0 3 3807.69 3890.33 207.56 o 10 0 3 1037.51 1040.68 259.07 o 0 1 3 58407.55 58443.42 359.89 o 1 1 3 31737.07 32336.42 131.66 o 2 1 3 17111.72 17333.46 101.80 o 3 1 3 260.48 260.26 20.10 o 4 1 3 471.16 436.59 27.38 o 5 1 3 21003.02 20919.61 137.01 o 6 1 3 174.19 138.57 37.41 o 7 1 3 2063.80 2013.57 71.27 o 8 1 3 5164.27 5082.73 119.32 o 9 1 3 14743.46 15630.03 223.19 o 1 2 3 21659.49 22080.05 125.50 o 2 2 3 3883.67 3831.17 58.61 o 3 2 3 15523.26 15523.34 109.47 o 4 2 3 154.24 171.85 35.77 o 5 2 3 305.40 321.45 39.35 o 6 2 3 9333.39 9341.66 117.18 o 7 2 3 10914.24 11093.30 146.68 o 8 2 3 10578.44 10763.50 161.98 o 9 2 3 3241.73 3353.87 120.86 o 0 3 3 32080.17 31736.82 379.15 o 1 3 3 17679.18 17671.13 238.49 o 2 3 3 9906.42 9890.83 127.30 o 3 3 3 168.62 141.89 46.12 o 4 3 3 295.31 264.50 37.64 o 5 3 3 13665.49 13643.11 144.72 o 6 3 3 124.12 157.74 47.69 o 7 3 3 1353.67 1336.49 73.29 o 8 3 3 3686.78 3691.27 103.95 o 1 4 3 10486.70 10229.66 249.44 o 2 4 3 2001.39 1799.92 138.22 o 3 4 3 7953.52 8158.54 182.47 o 4 4 3 85.82 113.02 55.15 o 5 4 3 142.06 157.14 68.67 o 6 4 3 5497.74 5399.64 101.35 o 7 4 3 6532.17 6747.74 115.80 o 0 5 3 14751.37 15497.45 611.68 o 1 5 3 8135.78 8454.91 267.38 o 2 5 3 4694.51 5012.92 276.48 o 3 5 3 107.80 -128.58 129.25 o 4 5 3 159.47 45.69 144.60 o 5 5 3 6746.88 6906.87 207.20 o 0 0 4 63311.20 61300.48 458.11 o 1 0 4 3153.89 3238.72 49.77 o 2 0 4 9688.96 9572.62 89.29 o 3 0 4 638.07 592.47 39.87 o 4 0 4 25675.29 26171.98 226.34 o 5 0 4 26825.98 27159.77 247.20 o 6 0 4 3418.52 3331.90 93.89 o 7 0 4 6093.70 6197.82 146.23 o 8 0 4 3811.64 3721.57 118.04 o 9 0 4 422.92 411.28 204.70 o 1 1 4 5394.05 5391.07 42.41 o 2 1 4 53.04 36.50 14.26 o 3 1 4 36028.31 35801.05 169.87 o 4 1 4 9160.18 9211.85 82.51 o 5 1 4 6598.78 6556.06 84.83 o 6 1 4 1752.60 1708.77 61.94 o 7 1 4 1316.76 1284.57 69.40 o 8 1 4 14144.98 14268.03 178.90 o 9 1 4 205.24 128.86 75.39 o 0 2 4 46060.06 46871.90 398.63 o 1 2 4 2308.91 2461.35 89.22 o 2 2 4 7282.31 7398.60 75.95 o 3 2 4 481.33 502.41 30.57 o 4 2 4 20232.70 20466.91 146.88 o 5 2 4 21575.21 21869.72 185.36 o 6 2 4 2839.94 2713.54 86.49 o 7 2 4 5007.99 4914.62 103.90 o 8 2 4 3220.21 3101.10 99.21 o 9 2 4 356.15 328.35 88.22 o 1 3 4 3097.00 3106.19 91.77 o 2 3 4 33.50 26.71 53.22 o 3 3 4 22439.37 22236.12 187.73 o 4 3 4 5919.14 5850.29 113.49 o 5 3 4 4336.72 4276.80 74.84 o 6 3 4 1255.74 1280.72 66.84 o 7 3 4 939.35 839.18 75.55 o 8 3 4 10140.47 10200.09 180.80 o 0 4 4 23600.47 24453.56 536.57 o 1 4 4 1231.76 1233.12 133.12 o 2 4 4 3975.58 3840.73 181.90 o 3 4 4 236.72 74.18 223.05 o 4 4 4 11306.69 10963.86 161.26 o 5 4 4 12184.73 12163.98 277.08 o 6 4 4 1739.38 1741.49 123.84 o 1 5 4 1332.66 1697.13 226.92 o 2 5 4 19.84 -39.63 140.33 o 3 5 4 10582.64 10794.17 313.09 o 4 5 4 2927.63 2999.98 243.08 o 1 0 5 15637.67 15709.43 117.62 o 2 0 5 20477.37 20292.01 153.05 o 3 0 5 85.72 46.99 29.68 o 4 0 5 154.11 128.74 42.26 o 5 0 5 7215.86 6841.94 117.69 o 6 0 5 6417.23 6245.38 122.68 o 7 0 5 30.60 24.65 68.88 o 8 0 5 2879.96 2727.79 111.34 o 9 0 5 1816.75 1928.13 226.09 o 0 1 5 8231.08 8329.08 71.61 o 1 1 5 3052.11 3072.82 32.88 o 2 1 5 33132.03 33044.83 143.02 o 3 1 5 21084.07 21069.99 119.56 o 4 1 5 4397.01 4383.48 62.74 o 5 1 5 3097.90 3094.20 63.61 o 6 1 5 18180.74 18116.27 170.08 o 7 1 5 9737.97 9414.12 139.11 o 8 1 5 22.89 67.49 62.94 o 9 1 5 1503.38 1533.62 95.79 o 1 2 5 11911.61 12135.46 137.79 o 2 2 5 15867.97 16009.51 130.92 o 3 2 5 73.76 8.73 52.20 o 4 2 5 133.35 89.18 34.98 o 5 2 5 5870.24 5769.28 93.82 o 6 2 5 5267.14 5041.22 111.39 o 7 2 5 28.29 -7.86 53.63 o 8 2 5 2386.85 2402.42 100.64 o 0 3 5 5006.36 5079.62 164.37 o 1 3 5 1904.55 1890.33 126.00 o 2 3 5 20771.78 20697.35 299.92 o 3 3 5 13651.30 13586.31 205.51 o 4 3 5 3044.97 3041.32 93.19 o 5 3 5 2186.40 2243.56 86.47 o 6 3 5 12614.63 12520.59 152.29 o 7 3 5 6866.84 6722.97 125.95 o 1 4 5 6294.66 6427.59 183.12 o 2 4 5 8644.20 8503.69 336.87 o 3 4 5 55.67 112.74 114.59 o 4 4 5 95.50 172.65 110.28 o 5 4 5 3408.34 3113.56 139.44 o 6 4 5 3117.31 3105.05 123.24 o 0 5 5 2213.08 2692.69 354.15 o 1 5 5 966.19 1012.59 173.58 o 2 5 5 9981.39 9705.73 304.69 o 3 5 5 6763.52 6304.07 268.89 o 0 0 6 3591.82 3515.83 102.18 o 1 0 6 33346.53 33227.43 206.29 o 2 0 6 18709.95 18589.37 153.76 o 3 0 6 8689.01 8637.89 123.61 o 4 0 6 19124.58 18574.24 195.77 o 5 0 6 3629.52 3621.89 93.63 o 6 0 6 183.13 217.93 74.96 o 7 0 6 2576.40 2539.77 111.88 o 8 0 6 173.23 107.85 96.95 o 1 1 6 858.56 891.72 28.93 o 2 1 6 487.25 541.97 29.75 o 3 1 6 210.34 197.80 26.88 o 4 1 6 9869.12 9779.37 95.97 o 5 1 6 4106.09 3975.21 72.07 o 6 1 6 14108.35 13886.44 150.53 o 7 1 6 11715.08 11692.33 159.36 o 8 1 6 1584.55 1541.03 92.39 o 0 2 6 2764.96 2539.90 168.13 o 1 2 6 26356.15 27588.49 211.81 o 2 2 6 14782.56 15095.35 157.31 o 3 2 6 7021.66 7063.14 81.88 o 4 2 6 15500.84 15397.89 144.56 o 5 2 6 3008.85 2903.05 74.36 o 6 2 6 147.29 141.30 53.29 o 7 2 6 2187.75 2133.01 93.63 o 8 2 6 147.27 22.79 70.79 o 1 3 6 554.31 517.35 80.92 o 2 3 6 341.98 233.40 74.28 o 3 3 6 139.98 16.01 90.96 o 4 3 6 6599.88 6495.62 136.57 o 5 3 6 2880.90 2764.20 150.92 o 6 3 6 9780.53 9456.31 163.34 o 7 3 6 8422.04 8291.19 140.03 o 0 4 6 1414.41 1196.47 181.26 o 1 4 6 14872.58 15320.74 246.23 o 2 4 6 8088.31 7914.38 319.04 o 3 4 6 4113.07 4205.02 220.78 o 4 4 6 8846.91 8557.41 359.23 o 5 4 6 1836.44 1732.98 196.14 o 1 5 6 263.76 378.75 225.54 o 2 5 6 181.87 228.36 172.97 o 1 0 7 6569.14 6589.99 94.16 o 2 0 7 2.29 -20.57 36.66 o 3 0 7 13.55 24.80 38.44 o 4 0 7 11310.46 11299.79 197.38 o 5 0 7 936.77 860.56 70.19 o 6 0 7 1339.68 1332.51 84.58 o 7 0 7 12509.61 12061.62 214.80 o 8 0 7 11084.57 11202.06 219.14 o 0 1 7 32331.74 32281.84 228.33 o 1 1 7 23273.42 23591.30 125.85 o 2 1 7 322.18 335.43 30.76 o 3 1 7 659.26 653.88 38.51 o 4 1 7 23888.72 23571.58 181.08 o 5 1 7 568.70 565.53 53.89 o 6 1 7 374.30 420.05 62.73 o 7 1 7 51.08 17.59 62.89 o 8 1 7 1267.11 1363.95 91.74 o 1 2 7 5286.90 5491.09 111.18 o 2 2 7 2.48 -14.69 51.44 o 3 2 7 12.54 87.39 82.43 o 4 2 7 9289.57 9408.09 125.34 o 5 2 7 793.50 839.62 58.77 o 6 2 7 1093.16 1192.08 70.90 o 7 2 7 10587.31 10566.41 241.60 o 0 3 7 21396.11 21471.66 362.41 o 1 3 7 15696.26 16492.15 252.77 o 2 3 7 181.91 78.88 91.19 o 3 3 7 472.00 166.41 124.36 o 4 3 7 16456.19 16194.56 363.44 o 5 3 7 405.65 417.09 74.38 o 6 3 7 284.61 276.06 90.46 o 1 4 7 2980.36 3006.60 144.52 o 2 4 7 2.88 -114.33 114.33 o 3 4 7 10.30 193.86 155.56 o 4 4 7 5465.55 5234.77 321.82 o 0 0 8 583.85 638.01 77.69 o 1 0 8 27.60 -24.17 41.42 o 2 0 8 23622.97 23090.04 210.29 o 3 0 8 1078.53 1066.21 62.20 o 4 0 8 10199.59 10072.41 140.27 o 5 0 8 4412.36 4468.36 114.10 o 6 0 8 16238.53 15709.61 223.29 o 7 0 8 2625.33 2643.81 160.63 o 1 1 8 5187.36 5119.58 62.25 o 2 1 8 13102.99 13339.48 112.78 o 3 1 8 5997.65 6034.42 78.82 o 4 1 8 1456.73 1351.41 52.17 o 5 1 8 1961.67 1890.84 63.29 o 6 1 8 3849.16 3659.00 104.14 o 7 1 8 86.94 178.17 71.47 o 0 2 8 457.29 446.31 86.33 o 1 2 8 21.91 -40.19 40.19 o 2 2 8 19457.87 19606.91 214.35 o 3 2 8 881.06 908.94 54.24 o 4 2 8 8598.15 8539.57 117.69 o 5 2 8 3673.88 3600.14 90.17 o 6 2 8 13733.49 13349.84 171.71 o 1 3 8 3474.98 3517.78 145.18 o 2 3 8 9054.07 9225.51 208.86 o 3 3 8 4103.69 3988.69 212.65 o 4 3 8 1061.29 1059.24 87.92 o 5 3 8 1373.40 1547.43 142.05 o 0 4 8 224.23 -112.19 173.84 o 1 4 8 12.13 76.78 199.17 o 2 4 8 11575.46 12172.98 292.53 o 3 4 8 511.30 500.02 215.74 o 1 0 9 4794.15 4654.22 97.67 o 2 0 9 2241.29 2186.97 120.23 o 3 0 9 9674.51 9526.92 140.34 o 4 0 9 3278.20 3072.40 93.63 o 5 0 9 8952.90 8968.56 170.07 o 6 0 9 37.66 156.12 77.37 o 0 1 9 2549.82 2383.89 88.76 o 1 1 9 9421.19 9481.69 89.71 o 2 1 9 1828.45 1820.03 54.34 o 3 1 9 7650.84 7862.47 95.30 o 4 1 9 9106.49 9056.87 113.00 o 5 1 9 2760.18 2632.70 76.12 o 6 1 9 2945.62 2938.72 99.04 o 1 2 9 3931.64 3802.82 71.54 o 2 2 9 1877.64 1804.19 67.68 o 3 2 9 8021.34 8123.71 112.50 o 4 2 9 2761.95 2996.22 86.76 o 5 2 9 7555.45 7763.19 132.74 o 0 3 9 1808.26 1868.65 222.92 o 1 3 9 6694.04 7067.33 225.95 o 2 3 9 1323.68 1447.40 144.33 o 3 3 9 5431.99 5874.22 161.69 o 4 3 9 6536.02 6745.81 188.83 o 0 0 10 3270.11 3404.94 381.60 o 1 0 10 21401.49 20960.18 216.36 o 2 0 10 418.96 381.89 70.00 o 3 0 10 576.53 619.89 71.56 o 4 0 10 57.54 29.86 73.34 o 5 0 10 5736.64 6163.88 154.82 o 1 1 10 9527.87 9563.76 108.43 o 2 1 10 1404.65 1389.18 58.09 o 3 1 10 2843.52 2979.14 88.09 o 4 1 10 16.68 6.48 51.97 o 5 1 10 84.55 27.30 73.34 o 0 2 10 2732.72 2421.03 129.35 o 1 2 10 18044.81 17931.34 186.75 o 2 2 10 349.36 179.13 66.47 o 3 2 10 505.58 468.78 76.74 o 4 2 10 49.44 94.36 67.64 o 1 3 10 6695.20 7024.84 161.93 o 2 3 10 998.33 1146.12 116.68 o 1 0 11 3888.59 3805.79 110.59 o 2 0 11 2004.78 1947.13 90.80 o 3 0 11 266.28 297.35 75.49 o 4 0 11 6480.85 6797.88 157.54 o 0 1 11 4032.86 4050.56 121.49 o 1 1 11 1774.04 1877.71 71.75 o 2 1 11 52.69 33.58 52.85 o 3 1 11 5960.52 6216.87 107.03 o 1 2 11 3281.36 3342.18 98.84 o 2 2 11 1704.39 1538.24 83.83 o