data_2240266
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.5748
_cell_length_b                   4.4774
_cell_length_c                   8.6383
_exptl_crystal_F_000             656.00
_reflns_d_resolution_high        0.7534
_[local]_cod_data_source_file    wm5093Isup2.hkl
_[local]_cod_data_source_block   I
_shelx_title                     ' srptcd in Pnma'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            487.42
_shelx_f_squared_multiplier      1.000
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'
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 35756.16 34778.49 1319.87 o
4 0 0 22879.68 20677.59 1639.67 o
6 0 0 915.52 548.45 112.32 o
2 1 0 15696.35 17750.83 485.80 o
4 1 0 11854.51 11647.71 340.75 o
6 1 0 13554.06 13927.69 524.30 o
0 2 0 237579.63 254095.86 9388.73 o
2 2 0 24595.71 23870.00 658.98 o
4 2 0 17584.83 18197.92 568.77 o
6 2 0 805.75 701.09 99.50 o
8 2 0 9420.15 9667.92 496.04 o
2 3 0 6680.69 6958.46 260.07 o
4 3 0 7183.96 7856.54 343.20 o
6 3 0 8684.41 8399.21 509.16 o
2 4 0 11713.38 11328.40 403.40 o
4 4 0 9493.64 8868.27 795.58 o
6 4 0 532.99 582.16 158.52 o
2 5 0 2399.25 1957.37 353.83 o
4 5 0 3330.39 3230.32 303.16 o
1 0 1 5177.06 5217.89 165.97 o
2 0 1 583.49 526.07 37.17 o
3 0 1 49284.33 50071.18 1344.27 o
4 0 1 45.98 110.88 39.56 o
5 0 1 1573.87 1391.85 99.56 o
6 0 1 25849.12 27181.82 853.74 o
7 0 1 374.35 395.43 88.60 o
8 0 1 2037.48 2270.65 216.61 o
9 0 1 2896.68 3874.45 497.43 o
1 1 1 7647.76 7826.23 169.95 o
3 1 1 34176.24 34633.97 660.94 o
4 1 1 612.52 547.02 39.96 o
5 1 1 49014.92 50778.59 1019.96 o
6 1 1 7443.25 7706.92 219.22 o
7 1 1 1621.06 1582.50 112.92 o
8 1 1 2687.52 3039.21 178.25 o
9 1 1 47.19 12.75 79.32 o
1 2 1 3144.97 3218.19 85.97 o
2 2 1 448.01 438.57 35.24 o
4 2 1 19.01 35.57 31.44 o
5 2 1 1275.02 1282.63 74.63 o
6 2 1 20348.20 21519.09 544.23 o
7 2 1 337.80 431.68 75.88 o
8 2 1 1705.76 1861.35 166.33 o
9 2 1 2441.25 3086.38 554.28 o
0 3 1 11125.97 11974.86 361.78 o
1 3 1 4669.12 4460.21 125.14 o
2 3 1 40850.25 43263.28 917.24 o
3 3 1 18830.11 19647.04 441.73 o
4 3 1 502.46 540.53 64.43 o
5 3 1 29572.35 30340.57 810.44 o
6 3 1 4914.91 4824.57 211.11 o
7 3 1 1118.76 1276.04 115.57 o
8 3 1 1872.53 2076.10 204.44 o
1 4 1 1231.87 1147.24 96.13 o
2 4 1 263.29 262.57 48.35 o
3 4 1 15035.78 15330.06 432.45 o
4 4 1 4.91 0.78 56.70 o
5 4 1 732.69 697.18 102.61 o
6 4 1 11119.78 11920.09 449.45 o
7 4 1 229.14 463.80 307.38 o
0 5 1 4659.68 4602.57 292.30 o
1 5 1 2283.50 2157.54 164.76 o
2 5 1 17119.63 16730.44 645.62 o
3 5 1 8200.31 8196.23 393.50 o
4 5 1 294.50 234.92 85.58 o
5 5 1 13689.12 13701.08 1454.21 o
0 0 2 1735.70 1818.95 105.23 o
1 0 2 26167.18 25301.98 694.35 o
2 0 2 9879.87 9953.00 293.80 o
3 0 2 89475.06 88630.79 2354.74 o
4 0 2 12335.60 12213.81 365.98 o
5 0 2 30142.97 29654.97 914.88 o
6 0 2 225.81 217.35 72.86 o
7 0 2 16948.58 17902.62 607.03 o
8 0 2 527.59 438.29 108.34 o
9 0 2 741.13 438.50 194.47 o
2 1 2 4667.94 4632.78 113.40 o
3 1 2 11044.06 11215.56 244.05 o
4 1 2 4643.28 4560.29 142.72 o
5 1 2 15998.53 15745.39 362.43 o
6 1 2 7153.85 6962.45 208.47 o
7 1 2 1523.10 1593.95 112.19 o
8 1 2 37.21 -50.79 66.88 o
9 1 2 5667.64 6341.33 316.98 o
0 2 2 1049.88 1373.73 171.79 o
1 2 2 18650.65 18803.61 381.77 o
2 2 2 6477.00 6739.38 199.96 o
4 2 2 8813.11 9043.81 272.31 o
5 2 2 23222.96 23325.24 584.83 o
6 2 2 170.11 303.23 77.80 o
7 2 2 13801.04 14507.31 483.13 o
8 2 2 433.09 440.03 99.70 o
9 2 2 605.92 435.67 176.32 o
1 3 2 16972.67 18005.02 391.06 o
2 3 2 2199.08 2210.39 94.13 o
3 3 2 6066.65 6010.09 222.39 o
4 3 2 2589.11 2370.08 145.26 o
5 3 2 10136.26 10503.82 311.80 o
6 3 2 4517.91 4220.40 199.40 o
7 3 2 1114.11 1309.70 133.85 o
8 3 2 29.95 133.93 117.66 o
0 4 2 388.02 359.91 89.27 o
1 4 2 9519.84 9898.26 309.10 o
2 4 2 2814.68 2977.57 139.27 o
3 4 2 31034.17 31794.06 819.71 o
4 4 2 4177.73 4111.89 178.49 o
5 4 2 12341.70 11804.26 410.90 o
6 4 2 91.29 169.95 73.43 o
7 4 2 7943.06 9316.74 806.28 o
1 5 2 6734.41 6608.79 259.82 o
2 5 2 845.91 998.50 113.62 o
3 5 2 2631.25 2388.07 166.49 o
4 5 2 1117.76 760.77 125.53 o
5 5 2 4830.36 4726.54 590.38 o
2 0 3 9018.27 8593.95 428.25 o
3 0 3 9268.58 9014.79 280.76 o
4 0 3 1520.56 1462.31 109.21 o
5 0 3 1059.06 1038.94 101.86 o
6 0 3 14709.68 14445.65 500.85 o
7 0 3 11528.03 11641.04 469.45 o
8 0 3 16242.64 15721.68 704.75 o
9 0 3 4012.13 4769.07 925.49 o
1 1 3 47080.94 48790.67 977.29 o
2 1 3 27936.09 28297.47 580.63 o
3 1 3 4924.77 4311.11 119.16 o
4 1 3 2471.25 2142.97 83.55 o
5 1 3 13739.23 13135.29 337.15 o
6 1 3 545.82 476.41 70.01 o
7 1 3 35.37 95.89 61.49 o
8 1 3 5662.56 6243.03 276.87 o
9 1 3 6356.23 6053.77 389.56 o
1 2 3 8760.97 9250.45 222.09 o
2 2 3 5849.26 5960.96 165.23 o
3 2 3 6830.51 6825.46 199.22 o
4 2 3 1239.18 1172.84 77.31 o
5 2 3 852.90 735.33 76.47 o
6 2 3 11698.62 11697.43 364.17 o
7 2 3 9412.44 9541.08 377.23 o
8 2 3 13470.90 13990.87 495.36 o
1 3 3 25318.61 27258.70 609.96 o
2 3 3 15820.38 15953.81 422.05 o
3 3 3 3142.12 2999.85 192.46 o
4 3 3 1784.95 2018.46 116.08 o
5 3 3 8883.85 8819.72 281.29 o
6 3 3 414.20 408.44 78.56 o
7 3 3 31.12 63.99 79.33 o
8 3 3 3959.61 3846.08 844.46 o
1 4 3 3752.76 4251.76 197.32 o
2 4 3 2383.75 2316.59 151.56 o
3 4 3 3473.03 3424.25 167.18 o
4 4 3 723.08 586.79 118.21 o
5 4 3 491.96 640.84 96.13 o
6 4 3 6572.13 6537.09 287.09 o
0 5 3 25646.03 27580.31 1131.32 o
1 5 3 10881.25 10639.04 413.54 o
2 5 3 7027.43 6631.10 301.85 o
3 5 3 1530.18 1539.78 210.65 o
4 5 3 940.43 1443.10 465.15 o
0 0 4 68056.94 71454.87 2694.42 o
1 0 4 5655.42 5588.13 212.63 o
2 0 4 39886.26 40218.33 1101.58 o
3 0 4 218.00 123.27 51.44 o
4 0 4 26780.53 25595.15 891.95 o
5 0 4 21914.54 20359.90 670.70 o
6 0 4 8767.35 8428.41 333.45 o
7 0 4 1940.69 1750.45 192.40 o
8 0 4 3473.74 3249.59 499.84 o
9 0 4 101.44 1.07 276.44 o
1 1 4 203.11 198.04 33.44 o
2 1 4 1518.07 1391.35 85.49 o
3 1 4 30671.40 31593.64 703.20 o
4 1 4 7997.75 7488.28 218.77 o
5 1 4 2737.58 2486.94 132.04 o
6 1 4 8255.17 8015.73 268.68 o
7 1 4 1948.41 1907.98 144.83 o
8 1 4 9802.39 10159.81 384.67 o
0 2 4 49414.18 51289.59 1551.46 o
1 2 4 3810.80 3584.86 129.07 o
2 2 4 29915.26 29437.31 687.72 o
3 2 4 156.17 110.37 42.48 o
4 2 4 20944.90 20370.48 502.23 o
5 2 4 16979.03 16349.09 421.47 o
6 2 4 7154.92 6607.50 257.13 o
7 2 4 1579.59 1545.42 138.25 o
8 2 4 2909.63 2515.37 189.55 o
1 3 4 146.88 113.95 54.42 o
2 3 4 935.58 799.53 83.06 o
3 3 4 17443.36 18445.86 494.24 o
4 3 4 5085.34 5195.55 263.64 o
5 3 4 1717.26 1741.34 116.45 o
6 3 4 5597.10 6017.19 256.05 o
7 3 4 1321.42 1362.42 226.21 o
0 4 4 24379.81 25805.02 947.88 o
1 4 4 1633.53 1683.55 129.99 o
2 4 4 15333.56 16029.36 734.34 o
3 4 4 72.73 282.50 88.12 o
4 4 4 11391.13 11554.06 369.55 o
5 4 4 9048.27 9095.52 346.19 o
6 4 4 4174.85 4022.69 279.32 o
1 5 4 81.25 181.41 83.33 o
2 5 4 442.01 459.59 98.52 o
3 5 4 7658.48 8011.54 407.93 o
4 5 4 2448.01 2277.15 378.50 o
1 0 5 15980.75 16097.26 472.49 o
2 0 5 21322.95 21535.48 622.17 o
3 0 5 1696.76 1539.22 134.66 o
4 0 5 3977.28 3695.58 200.32 o
5 0 5 8751.39 8329.91 380.93 o
6 0 5 1503.54 1438.82 172.24 o
7 0 5 777.10 729.37 139.16 o
8 0 5 63.88 -8.86 111.24 o
0 1 5 467.30 547.09 143.77 o
1 1 5 8908.06 8704.88 245.81 o
2 1 5 20436.22 21262.91 456.27 o
3 1 5 30963.37 31812.96 701.53 o
4 1 5 18540.08 17967.38 484.04 o
5 1 5 7216.68 6630.19 236.32 o
6 1 5 13496.54 12697.47 377.36 o
7 1 5 8658.74 8119.97 282.89 o
8 1 5 31.08 188.64 86.01 o
1 2 5 11683.62 11601.10 320.95 o
2 2 5 15731.64 15627.31 432.19 o
3 2 5 1303.76 1294.73 91.27 o
4 2 5 3112.23 3051.33 139.11 o
5 2 5 7058.29 6524.30 242.87 o
6 2 5 1263.95 1272.97 112.03 o
7 2 5 663.45 813.22 109.65 o
8 2 5 52.24 68.11 153.51 o
0 3 5 179.80 116.50 80.34 o
1 3 5 5731.99 5246.26 229.15 o
2 3 5 12682.16 12744.16 379.74 o
3 3 5 19355.17 18642.20 539.38 o
4 3 5 11759.53 11289.80 510.25 o
5 3 5 4798.36 4808.33 248.11 o
6 3 5 9129.17 8985.17 551.08 o
7 3 5 5992.26 6096.25 586.31 o
1 4 5 5759.42 5245.27 232.64 o
2 4 5 7799.52 7661.16 312.56 o
3 4 5 693.37 882.78 124.71 o
4 4 5 1706.51 1778.30 137.64 o
5 4 5 4000.21 3925.05 227.98 o
0 5 5 72.33 1046.83 405.82 o
1 5 5 2797.38 2524.48 256.14 o
2 5 5 5958.14 6479.03 681.86 o
0 0 6 963.79 1613.51 155.15 o
1 0 6 57566.54 56658.03 1543.54 o
2 0 6 8602.08 8442.87 315.99 o
3 0 6 11942.12 11907.88 492.02 o
4 0 6 8061.09 8063.54 374.50 o
5 0 6 7891.05 8167.22 385.76 o
6 0 6 67.23 -1.03 98.36 o
7 0 6 2062.67 2156.11 226.87 o
8 0 6 433.27 610.25 143.65 o
1 1 6 3014.62 3016.02 125.94 o
2 1 6 2254.75 2308.02 108.78 o
3 1 6 1562.93 1618.17 97.07 o
4 1 6 3362.28 3655.35 169.59 o
5 1 6 5148.48 5217.16 212.19 o
6 1 6 6965.79 6532.21 280.38 o
7 1 6 14753.36 15044.76 680.12 o
8 1 6 54.90 82.51 118.70 o
0 2 6 704.72 1240.94 127.39 o
1 2 6 44537.62 45104.91 1113.42 o
2 2 6 6620.48 6395.29 405.25 o
3 2 6 9648.83 10123.42 317.27 o
4 2 6 6328.44 6372.29 265.77 o
5 2 6 6529.47 6739.31 312.06 o
6 2 6 55.62 -20.11 71.85 o
7 2 6 1744.62 1607.47 165.16 o
1 3 6 1762.68 1777.14 162.85 o
2 3 6 1323.39 1303.12 111.96 o
3 3 6 1090.63 1059.24 128.02 o
4 3 6 2151.21 2084.76 154.59 o
5 3 6 3527.54 3175.45 211.96 o
6 3 6 4728.73 4204.52 245.52 o
0 4 6 350.01 704.37 230.93 o
1 4 6 23804.36 22651.60 671.61 o
2 4 6 3486.33 3121.77 197.39 o
3 4 6 5540.50 5750.89 276.54 o
4 4 6 3434.67 3351.19 214.94 o
5 4 6 3853.06 4362.24 583.69 o
1 5 6 779.33 588.78 488.06 o
1 0 7 1252.13 1146.46 114.82 o
2 0 7 880.32 810.75 162.62 o
3 0 7 1939.72 1700.80 167.36 o
4 0 7 9405.28 10679.17 599.36 o
5 0 7 3757.93 3528.48 283.76 o
6 0 7 34.43 -16.07 88.86 o
7 0 7 9532.02 9440.24 505.93 o
0 1 7 28009.41 28225.26 914.79 o
1 1 7 27342.24 28832.39 699.14 o
2 1 7 2468.02 2200.25 125.89 o
3 1 7 3244.40 3149.80 209.98 o
4 1 7 22078.28 22720.19 658.46 o
5 1 7 97.53 75.08 68.90 o
6 1 7 2208.08 2110.07 154.09 o
7 1 7 1707.50 2060.30 167.12 o
1 2 7 950.60 906.77 99.17 o
2 2 7 699.44 858.16 103.56 o
3 2 7 1499.88 1442.66 118.04 o
4 2 7 7655.18 7606.62 317.15 o
5 2 7 3099.33 3231.23 294.15 o
6 2 7 33.08 -63.70 85.14 o
7 2 7 8017.58 11618.54 1353.27 o
0 3 7 18357.39 16891.08 848.14 o
1 3 7 17602.47 17049.15 575.52 o
2 3 7 1711.23 1815.29 160.58 o
3 3 7 2248.16 2305.50 152.27 o
4 3 7 14930.88 14827.48 606.05 o
5 3 7 71.67 119.83 104.58 o
6 3 7 1584.90 1841.60 466.90 o
1 4 7 498.71 498.16 138.06 o
2 4 7 398.62 500.25 172.48 o
3 4 7 809.75 534.79 118.41 o
4 4 7 4394.75 4483.85 482.97 o
0 0 8 160.36 126.26 137.91 o
1 0 8 83.58 154.45 98.48 o
2 0 8 27840.04 29953.01 1334.05 o
3 0 8 55.58 -51.90 118.66 o
4 0 8 16573.25 16764.04 770.03 o
5 0 8 880.00 993.23 175.29 o
6 0 8 15394.29 16470.58 1206.59 o
7 0 8 16.52 12.86 226.62 o
1 1 8 92.13 114.53 76.80 o
2 1 8 15553.57 15339.49 575.67 o
3 1 8 978.99 893.30 151.54 o
4 1 8 2962.14 3011.76 206.46 o
5 1 8 2.42 -36.99 90.10 o
6 1 8 3651.85 3773.41 265.02 o
7 1 8 29.84 18.75 238.40 o
0 2 8 155.82 139.73 124.68 o
1 2 8 70.05 110.13 80.48 o
2 2 8 22781.09 23220.21 1026.52 o
3 2 8 46.19 90.85 85.20 o
5 2 8 728.68 412.76 125.15 o
6 2 8 12914.07 18335.30 3686.14 o
1 3 8 61.07 374.79 225.52 o
2 3 8 10366.42 10640.95 515.13 o
3 3 8 659.19 504.64 136.66 o
4 3 8 2088.06 1986.35 177.85 o
5 3 8 1.33 -198.67 293.32 o
0 4 8 131.14 770.66 576.99 o
1 4 8 42.05 -69.38 429.66 o
2 4 8 13211.41 10945.65 1479.71 o
1 0 9 157.00 109.22 172.73 o
2 0 9 1592.37 1534.24 232.76 o
3 0 9 1931.59 2410.27 281.85 o
4 0 9 4672.30 6220.99 597.31 o
5 0 9 5550.54 6108.06 597.68 o
6 0 9 48.83 55.72 236.26 o
0 1 9 5854.02 5989.46 425.95 o
1 1 9 17921.70 18811.76 633.01 o
2 1 9 793.15 748.03 127.61 o
3 1 9 5710.74 5894.20 300.80 o
4 1 9 11491.56 11815.00 463.76 o
5 1 9 73.62 34.54 106.49 o
1 2 9 133.41 189.58 100.03 o
2 2 9 1313.17 1123.26 141.28 o
3 2 9 1573.38 1544.11 227.11 o
4 2 9 3889.50 3805.27 260.29 o
0 3 9 4069.17 4304.53 380.61 o
1 3 9 12407.72 12582.17 499.92 o
2 3 9 583.85 619.80 131.57 o
3 3 9 4022.76 5120.27 1193.62 o
0 0 10 33.91 -45.00 425.11 o
1 0 10 23601.00 25283.98 1532.39 o
2 0 10 68.79 -157.26 309.57 o
3 0 10 2814.05 2649.71 387.70 o
4 0 10 2312.99 2500.29 524.22 o
1 1 10 3358.35 3146.52 579.38 o
2 1 10 926.21 1234.86 212.85 o
3 1 10 766.97 695.79 186.30 o
4 1 10 817.70 1159.87 428.59 o
0 2 10 30.12 206.72 184.38 o
1 2 10 19733.44 20312.78 1002.76 o
2 2 10 55.50 140.54 152.33 o
3 2 10 2397.47 2761.10 310.66 o
1 0 11 2647.11 2965.90 513.24 o
2 0 11 4642.06 3720.96 622.26 o
1 1 11 1570.67 1110.22 935.40 o
2 1 11 3051.49 3451.76 556.36 o