data_2105795
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   3.8380
_cell_length_b                   3.8735
_cell_length_c                   11.6947
_exptl_crystal_F_000             290.38
_reflns_d_resolution_high        0.7006
_[local]_cod_data_source_file    bp50582sup3.hkl
_[local]_cod_data_source_block   2
_shelx_title                     ' CRYSTAL 2'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            192.03
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
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 36107.64 35768.87 317.50 o
3 0 0 649.34 698.36 28.51 o
4 0 0 10663.94 10593.99 137.81 o
5 0 0 309.43 324.10 28.74 o
1 1 0 28787.22 28826.89 438.93 o
2 1 0 944.49 978.41 19.49 o
3 1 0 11990.32 12053.72 92.40 o
4 1 0 482.83 509.91 12.75 o
5 1 0 3866.60 3954.09 104.99 o
0 2 0 36877.03 34858.04 308.37 o
1 2 0 755.03 757.42 13.23 o
2 2 0 22217.16 21827.81 204.50 o
3 2 0 560.73 548.14 13.74 o
4 2 0 8104.75 7944.21 81.77 o
5 2 0 250.26 250.54 16.05 o
0 3 0 844.63 831.90 26.33 o
1 3 0 12287.35 11632.12 88.43 o
2 3 0 677.42 678.83 15.29 o
3 3 0 6638.89 6616.33 123.79 o
4 3 0 337.86 322.54 14.22 o
0 4 0 11328.72 11277.89 142.64 o
1 4 0 479.80 492.23 15.62 o
2 4 0 8462.76 8594.42 203.88 o
3 4 0 320.99 310.75 14.88 o
0 5 0 421.07 476.91 29.64 o
1 5 0 4126.69 4292.78 90.01 o
2 5 0 328.20 314.43 19.08 o
2 0 1 40.37 42.00 1.83 o
3 0 1 52.77 55.74 3.56 o
4 0 1 29.17 29.52 3.37 o
5 0 1 27.17 24.87 13.59 o
1 1 1 298.61 348.29 6.08 o
2 1 1 118.48 120.89 4.21 o
3 1 1 42.68 42.11 1.98 o
4 1 1 61.85 65.77 3.26 o
5 1 1 4.94 5.34 2.35 o
0 2 1 33.38 31.32 2.10 o
1 2 1 53.06 52.06 2.04 o
2 2 1 27.42 28.78 1.71 o
3 2 1 48.46 53.66 3.23 o
4 2 1 27.50 25.90 2.55 o
5 2 1 24.14 18.73 3.82 o
0 3 1 97.01 98.52 4.40 o
1 3 1 46.53 41.94 2.03 o
2 3 1 77.79 80.01 3.95 o
3 3 1 12.72 14.41 3.07 o
4 3 1 41.45 36.42 4.04 o
0 4 1 18.40 20.34 3.01 o
1 4 1 44.36 44.38 2.70 o
2 4 1 20.56 22.81 2.88 o
3 4 1 31.07 25.02 4.46 o
0 5 1 42.26 56.13 7.38 o
1 5 1 6.06 5.47 4.60 o
2 5 1 35.52 38.22 5.27 o
1 0 2 2014.95 2310.55 46.16 o
2 0 2 351.11 344.56 5.37 o
3 0 2 730.06 704.96 11.82 o
4 0 2 144.73 143.25 8.39 o
5 0 2 180.84 188.09 15.13 o
0 1 2 1523.77 1503.75 33.26 o
1 1 2 974.51 1035.30 16.50 o
2 1 2 926.73 953.46 17.67 o
3 1 2 355.81 358.30 5.95 o
4 1 2 315.90 304.62 8.56 o
5 1 2 108.05 111.28 7.10 o
0 2 2 353.97 326.41 6.48 o
1 2 2 1181.29 1194.16 16.17 o
2 2 2 254.55 269.52 5.74 o
3 2 2 521.03 493.01 9.80 o
4 2 2 113.03 105.61 5.43 o
5 2 2 139.82 143.93 8.11 o
0 3 2 659.36 622.55 10.08 o
1 3 2 388.23 358.94 6.30 o
2 3 2 464.87 445.12 9.60 o
3 3 2 201.90 199.95 8.74 o
4 3 2 177.09 187.18 7.76 o
0 4 2 154.10 171.90 7.43 o
1 4 2 415.99 417.56 8.56 o
2 4 2 118.82 124.93 6.53 o
3 4 2 215.30 214.35 9.51 o
0 5 2 194.72 194.17 11.03 o
1 5 2 136.45 137.01 14.68 o
2 5 2 146.30 150.02 9.21 o
1 0 3 28072.47 28575.82 491.05 o
2 0 3 828.56 844.37 12.90 o
3 0 3 11557.71 11216.33 115.66 o
4 0 3 406.42 399.06 14.32 o
5 0 3 3770.98 3710.65 62.84 o
0 1 3 26357.20 25470.63 318.23 o
1 1 3 4481.80 4665.13 52.21 o
2 1 3 16280.90 16354.97 105.78 o
3 1 3 1604.32 1602.96 17.47 o
4 1 3 6213.82 6137.97 52.54 o
5 1 3 523.53 554.92 19.27 o
0 2 3 849.24 793.40 9.64 o
1 2 3 17342.12 17183.77 270.69 o
2 2 3 648.90 638.27 9.32 o
3 2 3 8527.89 8320.50 60.27 o
4 2 3 329.02 322.60 8.94 o
5 2 3 3049.19 3091.36 42.53 o
0 3 3 11440.91 10823.98 110.61 o
1 3 3 1714.82 1666.58 15.09 o
2 3 3 8359.05 8178.15 60.50 o
3 3 3 935.03 976.96 17.13 o
4 3 3 3838.80 3858.82 48.56 o
0 4 3 449.44 458.33 15.26 o
1 4 3 6756.23 6597.51 53.69 o
2 4 3 355.34 361.20 10.20 o
3 4 3 4042.43 4136.56 55.64 o
0 5 3 3946.31 3947.28 75.64 o
1 5 3 626.67 656.45 17.08 o
2 5 3 3152.26 3285.44 44.25 o
0 0 4 569.28 676.90 24.44 o
1 0 4 2104.10 2265.60 20.41 o
2 0 4 218.65 226.51 7.71 o
3 0 4 893.69 911.25 17.18 o
4 0 4 49.09 45.03 4.32 o
5 0 4 346.68 314.55 13.63 o
0 1 4 2599.94 2667.08 26.35 o
1 1 4 125.98 135.71 3.48 o
2 1 4 1528.46 1531.45 14.26 o
3 1 4 40.15 34.74 2.72 o
4 1 4 605.50 569.48 11.11 o
5 1 4 13.23 13.93 2.78 o
0 2 4 211.89 192.77 6.18 o
1 2 4 1296.90 1295.58 12.59 o
2 2 4 109.11 110.26 3.78 o
3 2 4 675.66 684.04 11.73 o
4 2 4 36.90 34.77 3.50 o
0 3 4 1027.93 993.56 20.31 o
1 3 4 39.92 38.30 2.08 o
2 3 4 762.00 746.77 13.64 o
3 3 4 22.29 19.45 3.01 o
4 3 4 392.45 382.77 12.95 o
0 4 4 41.83 44.05 3.63 o
1 4 4 539.13 507.43 11.25 o
2 4 4 32.76 36.54 3.01 o
3 4 4 356.62 350.88 14.19 o
0 5 4 378.49 342.32 19.26 o
1 5 4 13.50 18.32 3.16 o
0 0 5 10474.73 12331.23 148.61 o
1 0 5 187.14 201.98 12.75 o
2 0 5 5764.67 5823.55 58.43 o
3 0 5 138.83 138.55 7.38 o
4 0 5 1825.38 1763.26 33.06 o
5 0 5 57.01 58.77 7.32 o
0 1 5 321.21 343.46 6.65 o
1 1 5 3156.77 3087.26 40.01 o
2 1 5 222.91 218.07 5.35 o
3 1 5 1541.75 1510.19 19.91 o
4 1 5 98.03 92.27 4.47 o
5 1 5 468.48 451.82 16.05 o
0 2 5 5929.82 5889.26 55.55 o
1 2 5 158.22 147.19 3.48 o
2 2 5 3786.42 3739.34 29.60 o
3 2 5 114.55 108.26 4.75 o
4 2 5 1386.11 1421.41 25.00 o
0 3 5 207.08 207.57 8.99 o
1 3 5 1601.96 1572.63 15.65 o
2 3 5 156.12 157.63 5.83 o
3 3 5 856.43 897.71 20.58 o
4 3 5 66.31 65.54 5.77 o
0 4 5 2012.43 1970.62 35.26 o
1 4 5 92.72 91.16 4.96 o
2 4 5 1488.90 1516.76 21.75 o
3 4 5 58.68 60.63 5.54 o
0 5 5 92.94 90.99 10.76 o
1 5 5 526.56 548.37 14.58 o
0 0 6 19050.17 20947.97 241.99 o
1 0 6 538.51 602.78 11.95 o
2 0 6 11684.36 11815.70 101.95 o
3 0 6 411.47 407.26 12.40 o
4 0 6 4309.60 4399.33 132.98 o
5 0 6 190.87 200.79 25.99 o
0 1 6 735.97 782.40 23.63 o
1 1 6 14048.78 14433.68 165.37 o
2 1 6 585.57 595.52 10.17 o
3 1 6 6580.51 6505.67 55.01 o
4 1 6 324.42 325.23 9.73 o
5 1 6 2283.92 2319.24 47.24 o
0 2 6 11911.53 11839.21 111.79 o
1 2 6 480.28 472.34 6.84 o
2 2 6 8110.60 7863.15 75.99 o
3 2 6 356.03 352.46 8.83 o
4 2 6 3355.88 3462.50 49.95 o
0 3 6 521.28 516.23 15.11 o
1 3 6 6730.69 6501.39 50.58 o
2 3 6 426.84 409.15 9.85 o
3 3 6 3792.18 3894.25 39.58 o
4 3 6 222.94 211.61 9.46 o
0 4 6 4590.21 4529.20 62.29 o
1 4 6 313.07 297.61 9.88 o
2 4 6 3512.75 3575.90 52.74 o
3 4 6 207.93 198.29 9.94 o
0 5 6 253.91 264.83 18.25 o
1 5 6 2424.37 2473.04 48.58 o
0 0 7 4099.66 4343.89 93.14 o
1 0 7 867.55 874.37 45.24 o
2 0 7 2868.96 2954.92 65.30 o
3 0 7 364.46 340.67 10.42 o
4 0 7 1337.63 1268.19 28.79 o
0 1 7 694.68 708.79 33.93 o
1 1 7 2264.89 2241.38 33.72 o
2 1 7 440.34 450.25 9.17 o
3 1 7 1348.24 1333.47 19.95 o
4 1 7 158.76 158.51 7.08 o
0 2 7 2872.27 2847.89 41.05 o
1 2 7 550.80 565.65 7.78 o
2 2 7 2152.93 2109.57 25.55 o
3 2 7 266.57 255.94 8.21 o
4 2 7 1090.01 1098.86 23.14 o
0 3 7 326.63 323.55 12.43 o
1 3 7 1379.77 1310.29 21.61 o
2 3 7 234.62 236.41 7.00 o
3 3 7 885.20 872.76 15.61 o
0 4 7 1345.27 1367.04 30.03 o
1 4 7 210.18 204.06 8.46 o
2 4 7 1094.78 1091.46 21.46 o
3 4 7 112.86 117.98 8.01 o
0 5 7 105.88 137.56 14.09 o
0 0 8 41.02 48.90 7.85 o
1 0 8 6041.15 5358.73 67.11 o
2 0 8 10.48 13.20 2.74 o
3 0 8 2933.17 2991.66 38.94 o
4 0 8 3.07 5.77 3.50 o
0 1 8 5704.38 4806.55 105.10 o
1 1 8 462.83 418.40 15.78 o
2 1 8 3966.37 4037.04 48.84 o
3 1 8 224.49 224.39 8.02 o
4 1 8 1628.86 1650.56 38.03 o
0 2 8 9.47 8.13 2.36 o
1 2 8 4246.81 4294.71 31.43 o
2 2 8 3.73 4.12 1.84 o
3 2 8 2218.97 2290.27 28.17 o
4 2 8 2.94 2.32 2.21 o
0 3 8 2915.61 2880.00 45.39 o
1 3 8 251.28 236.85 7.37 o
2 3 8 2170.72 2145.81 34.54 o
3 3 8 138.29 141.19 6.95 o
0 4 8 2.20 5.52 4.51 o
1 4 8 1822.12 1814.86 37.65 o
2 4 8 2.29 2.93 3.06 o
0 0 9 1163.97 1164.34 42.01 o
1 0 9 3931.90 3867.41 100.44 o
2 0 9 823.15 794.54 23.27 o
3 0 9 2153.11 2214.65 42.40 o
4 0 9 383.92 401.69 21.81 o
0 1 9 3629.19 3109.61 219.00 o
1 1 9 386.77 365.90 9.18 o
2 1 9 2660.96 2773.31 30.67 o
3 1 9 237.10 246.75 8.97 o
4 1 9 1216.02 1261.71 22.47 o
0 2 9 829.91 813.91 51.40 o
1 2 9 2893.59 2965.99 31.69 o
2 2 9 626.72 617.09 15.93 o
3 2 9 1676.47 1666.19 25.73 o
4 2 9 310.34 342.44 13.79 o
0 3 9 2076.54 2056.21 38.51 o
1 3 9 252.61 250.35 7.97 o
2 3 9 1601.65 1605.20 28.85 o
3 3 9 155.94 158.08 7.71 o
0 4 9 397.06 413.55 16.76 o
1 4 9 1355.78 1333.51 25.04 o
2 4 9 318.38 322.10 13.15 o
0 0 10 1444.01 1539.60 51.02 o
1 0 10 4022.57 4082.36 109.31 o
2 0 10 1063.17 965.25 26.55 o
3 0 10 2315.73 2430.58 55.96 o
4 0 10 467.90 486.89 25.77 o
0 1 10 4259.68 3853.26 57.66 o
1 1 10 874.79 885.64 16.09 o
2 1 10 3145.60 3242.88 46.78 o
3 1 10 519.80 518.32 15.42 o
4 1 10 1499.15 1588.90 34.29 o
0 2 10 1097.23 1075.65 111.25 o
1 2 10 3021.59 3233.95 69.53 o
2 2 10 824.69 872.09 22.30 o
3 2 10 1835.37 1831.60 59.32 o
0 3 10 2477.64 2478.04 46.28 o
1 3 10 541.68 553.85 13.63 o
2 3 10 1936.23 2025.98 35.01 o
3 3 10 324.01 334.82 13.55 o
0 4 10 527.29 524.33 27.06 o
1 4 10 1493.77 1530.04 26.71 o
0 0 11 5250.25 5359.05 83.25 o
1 0 11 6.10 6.32 2.41 o
2 0 11 3775.96 3413.83 143.62 o
3 0 11 4.95 8.76 4.63 o
4 0 11 1678.16 1835.23 54.80 o
0 1 11 4.68 10.46 2.96 o
1 1 11 3107.11 2825.19 116.58 o
2 1 11 4.60 8.75 2.20 o
3 1 11 1745.28 1704.33 62.65 o
4 1 11 4.65 11.63 3.58 o
0 2 11 3850.66 3908.89 306.51 o
1 2 11 4.96 4.36 2.35 o
2 2 11 2862.52 3064.14 53.02 o
3 2 11 4.76 1.43 2.43 o
0 3 11 5.04 4.77 3.79 o
1 3 11 1795.43 1837.73 35.94 o
2 3 11 4.45 2.63 3.49 o
0 4 11 1802.97 1799.62 54.83 o
1 4 11 4.39 2.51 2.53 o
0 0 12 598.39 616.52 22.50 o
1 0 12 68.23 65.35 6.29 o
2 0 12 436.91 451.48 17.89 o
3 0 12 59.03 39.81 12.23 o
0 1 12 99.03 105.10 9.76 o
1 1 12 1077.87 1033.69 18.53 o
2 1 12 90.37 72.51 5.98 o
3 1 12 618.61 591.55 22.75 o
0 2 12 447.38 379.93 28.04 o
1 2 12 65.92 57.56 5.70 o
2 2 12 333.11 367.83 17.48 o
3 2 12 53.68 54.65 5.90 o
0 3 12 78.61 90.19 11.53 o
1 3 12 626.94 610.68 20.57 o
2 3 12 69.48 81.65 7.92 o
0 0 13 1807.53 1781.01 41.92 o
1 0 13 2177.16 2237.02 58.86 o
2 0 13 1453.87 1497.94 34.46 o
3 0 13 1236.88 1089.50 42.19 o
0 1 13 2113.17 2177.97 75.20 o
1 1 13 2693.14 2801.00 55.34 o
2 1 13 1599.38 1554.16 56.51 o
3 1 13 1724.59 1655.80 58.41 o
0 2 13 1468.26 1293.73 248.65 o
1 2 13 1677.78 1596.67 40.36 o
2 2 13 1188.42 1247.42 30.99 o
0 3 13 1255.27 1390.08 85.39 o
1 3 13 1774.17 1820.43 59.00 o
0 0 14 73.28 88.00 8.73 o
1 0 14 1999.80 2028.02 34.64 o
2 0 14 59.03 55.96 6.41 o
0 1 14 1899.91 1855.98 80.35 o
1 1 14 72.39 69.31 4.85 o
2 1 14 1460.86 1476.48 26.24 o
0 2 14 57.60 52.22 6.85 o
1 2 14 1558.45 1515.56 48.69 o
2 2 14 48.35 39.68 5.91 o
0 3 14 1178.19 1164.99 36.40 o
0 0 15 45.07 47.19 7.93 o
1 0 15 2.87 1.43 2.61 o
2 0 15 40.54 39.35 8.41 o
0 1 15 3.08 4.24 3.22 o
1 1 15 12.58 14.62 2.98 o
2 1 15 2.78 5.40 3.56 o
0 2 15 38.83 35.28 5.81 o
1 2 15 2.54 -0.69 3.13 o
0 0 16 2074.55 2112.77 49.55 o
1 0 16 1420.04 1439.24 34.05 o
0 1 16 1453.87 1482.88 37.96 o
1 1 16 1130.99 1124.18 24.18 o