#------------------------------------------------------------------------------
#$Date: 2019-07-10 07:33:04 +0300 (Wed, 10 Jul 2019) $
#$Revision: 216917 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021713.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021713
_cell_angle_alpha                95.146
_cell_angle_beta                 106.652
_cell_angle_gamma                108.317
_cell_length_a                   6.8216
_cell_length_b                   8.1815
_cell_length_c                   8.8083
_exptl_crystal_F_000             304.00
_reflns_d_resolution_high        0.6706
_cod_data_source_file            lf3099BSANEW30-4sup2.hkl
_cod_data_source_block           BSANEW30-4
_shelx_title                     ' BSA in P1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            122.16
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'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
1 0 0 1536.32 1671.15 16.04 o
2 0 0 5796.04 6384.90 69.66 o
3 0 0 3358.98 3406.23 47.69 o
4 0 0 3428.24 3477.87 53.91 o
5 0 0 44.26 53.41 7.97 o
6 0 0 1.97 -6.62 5.43 o
7 0 0 841.13 832.90 26.16 o
8 0 0 1814.05 1880.93 45.35 o
9 0 0 13.55 4.14 56.98 o
-9 1 0 607.23 560.95 33.96 o
-8 1 0 290.44 325.13 20.52 o
-7 1 0 665.09 723.65 23.44 o
-6 1 0 3044.55 3071.22 50.32 o
-5 1 0 1275.01 1282.82 25.24 o
-4 1 0 3.48 2.73 3.09 o
-3 1 0 2182.76 2247.73 28.38 o
-2 1 0 6619.09 6768.47 57.96 o
-1 1 0 1853.38 1922.79 16.95 o
0 1 0 52.65 49.79 1.87 o
1 1 0 4960.22 5250.30 46.84 o
2 1 0 5474.96 5579.10 51.26 o
3 1 0 139.49 134.62 8.72 o
4 1 0 442.54 431.85 18.67 o
5 1 0 2601.81 2633.52 50.53 o
6 1 0 1451.96 1456.44 33.87 o
7 1 0 11.36 7.26 9.37 o
8 1 0 357.51 342.61 21.93 o
-9 2 0 419.71 442.44 44.28 o
-8 2 0 1175.30 1127.70 35.82 o
-7 2 0 947.82 935.73 24.73 o
-6 2 0 127.02 132.91 10.38 o
-5 2 0 3843.84 3876.93 54.98 o
-4 2 0 3738.01 3763.35 43.31 o
-3 2 0 617.60 624.47 10.27 o
-2 2 0 3116.73 3166.24 28.91 o
-1 2 0 7164.05 7289.76 99.99 o
0 2 0 7164.81 7401.26 66.12 o
1 2 0 1489.54 1527.07 17.47 o
2 2 0 4711.94 4803.37 63.50 o
3 2 0 5773.81 6091.37 97.36 o
4 2 0 1480.07 1456.80 33.71 o
5 2 0 16.62 9.17 6.94 o
6 2 0 1203.99 1200.17 35.76 o
7 2 0 1161.84 1152.12 40.83 o
8 2 0 233.80 245.71 21.02 o
-9 3 0 292.54 297.05 45.34 o
-8 3 0 97.19 73.16 12.90 o
-7 3 0 1994.63 2017.08 37.23 o
-6 3 0 1889.49 1938.79 33.72 o
-5 3 0 99.04 90.89 7.36 o
-4 3 0 690.84 662.11 11.83 o
-3 3 0 3138.67 3074.10 32.99 o
-2 3 0 2936.28 2994.54 28.78 o
-1 3 0 3820.03 4018.26 47.22 o
0 3 0 2136.26 2133.26 22.04 o
1 3 0 12885.44 13195.86 129.54 o
2 3 0 1314.60 1360.27 27.37 o
3 3 0 569.59 600.33 21.71 o
4 3 0 2422.54 2355.14 48.39 o
5 3 0 974.10 1010.29 39.08 o
6 3 0 85.66 72.85 17.15 o
7 3 0 47.48 23.42 21.95 o
-9 4 0 601.45 641.94 65.88 o
-8 4 0 1166.45 1194.85 51.68 o
-7 4 0 18.19 17.09 7.25 o
-6 4 0 1435.21 1376.18 26.23 o
-5 4 0 2611.82 2681.62 32.92 o
-4 4 0 1951.95 1886.66 23.76 o
-3 4 0 252.74 240.07 6.45 o
-2 4 0 4407.89 4262.42 45.13 o
-1 4 0 5849.56 5873.22 67.55 o
0 4 0 1708.48 1747.13 24.37 o
1 4 0 1843.71 1896.15 29.95 o
2 4 0 4927.58 4862.80 72.66 o
3 4 0 1458.93 1512.85 36.24 o
4 4 0 65.24 60.06 10.53 o
5 4 0 467.64 467.41 22.01 o
6 4 0 1172.13 1224.44 41.18 o
7 4 0 391.66 412.67 26.17 o
-9 5 0 2.33 -11.67 12.12 o
-8 5 0 666.39 698.58 32.43 o
-7 5 0 1982.33 1879.66 42.99 o
-6 5 0 1855.53 1801.13 37.72 o
-5 5 0 987.21 950.85 17.72 o
-4 5 0 3405.18 3409.44 38.94 o
-3 5 0 2147.33 2100.91 28.18 o
-2 5 0 825.28 843.05 15.37 o
-1 5 0 1103.46 1143.29 18.31 o
0 5 0 1059.58 1028.11 19.77 o
1 5 0 3643.55 3698.41 53.33 o
2 5 0 1077.13 1042.80 26.64 o
3 5 0 2380.64 2326.19 47.13 o
4 5 0 2036.81 2039.94 46.71 o
5 5 0 444.05 430.51 28.42 o
6 5 0 52.64 55.92 13.59 o
-9 6 0 622.56 644.31 63.30 o
-8 6 0 175.50 168.44 16.40 o
-7 6 0 131.58 173.05 30.50 o
-6 6 0 1743.17 1741.29 39.78 o
-5 6 0 2097.83 2031.68 38.88 o
-4 6 0 159.60 162.19 6.57 o
-3 6 0 2188.91 2164.52 29.76 o
-2 6 0 3686.92 3510.86 77.22 o
-1 6 0 897.58 881.54 16.77 o
0 6 0 10.35 9.18 4.74 o
1 6 0 2037.09 2001.59 35.30 o
2 6 0 2177.90 2125.66 46.53 o
3 6 0 435.77 493.22 37.90 o
4 6 0 183.19 177.19 20.08 o
5 6 0 989.56 1032.78 38.88 o
6 6 0 445.16 445.93 27.58 o
-9 7 0 244.77 235.99 24.30 o
-8 7 0 1359.56 1426.04 41.30 o
-7 7 0 798.74 782.69 28.04 o
-6 7 0 6.18 4.67 7.25 o
-5 7 0 1179.03 1136.09 29.51 o
-4 7 0 2688.38 2680.58 47.86 o
-3 7 0 891.22 868.03 26.31 o
-2 7 0 1.59 2.00 2.78 o
-1 7 0 2157.02 2060.81 35.74 o
0 7 0 3438.38 3370.29 71.65 o
1 7 0 306.96 303.74 16.23 o
2 7 0 326.87 330.21 32.63 o
3 7 0 1690.00 1733.73 46.44 o
4 7 0 632.81 536.86 59.69 o
5 7 0 0.11 -19.95 18.39 o
-9 8 0 560.29 608.30 34.02 o
-8 8 0 4.26 8.04 9.06 o
-7 8 0 1005.09 1012.56 31.54 o
-6 8 0 1661.71 1659.37 39.97 o
-5 8 0 501.64 479.57 19.68 o
-4 8 0 626.05 639.19 23.30 o
-3 8 0 2039.93 1956.06 46.65 o
-2 8 0 1000.85 974.61 33.79 o
-1 8 0 23.55 22.89 9.60 o
0 8 0 451.49 450.27 25.21 o
1 8 0 950.71 934.56 37.20 o
2 8 0 940.33 936.11 45.07 o
3 8 0 30.39 6.43 21.63 o
4 8 0 605.96 574.68 49.14 o
-8 9 0 628.74 661.64 61.81 o
-7 9 0 118.31 105.70 13.36 o
-6 9 0 191.34 175.89 14.82 o
-5 9 0 1520.98 1484.02 53.13 o
-4 9 0 1336.32 1308.59 51.50 o
-3 9 0 47.96 44.23 10.08 o
-2 9 0 969.69 997.27 50.92 o
-1 9 0 1948.75 2008.17 56.90 o
0 9 0 614.90 667.98 35.20 o
1 9 0 37.76 33.26 12.63 o
2 9 0 744.47 774.20 45.37 o
3 9 0 828.19 922.72 59.01 o
-8 10 0 130.11 164.71 32.31 o
-7 10 0 949.94 980.65 66.99 o
-6 10 0 526.14 559.62 62.07 o
-5 10 0 0.52 1.11 7.76 o
-4 10 0 703.35 731.03 30.17 o
-3 10 0 1596.37 1613.62 59.88 o
-2 10 0 197.20 204.12 37.02 o
-1 10 0 105.18 93.59 16.90 o
0 10 0 813.42 752.03 39.73 o
1 10 0 718.20 750.31 41.14 o
2 10 0 19.17 -6.24 36.62 o
-7 11 0 86.06 60.95 32.34 o
-6 11 0 651.23 660.99 129.71 o
-5 11 0 893.41 901.13 69.94 o
-4 11 0 140.80 156.65 23.74 o
-3 11 0 326.10 332.23 25.60 o
-2 11 0 658.44 682.18 45.74 o
-1 11 0 736.05 650.12 43.56 o
0 11 0 29.14 13.73 21.76 o
-4 12 0 484.58 435.92 83.07 o
-3 12 0 547.92 559.89 49.16 o
-2 12 0 3.82 6.78 19.21 o
2 -12 1 260.49 253.34 66.18 o
3 -12 1 915.95 988.92 106.88 o
4 -12 1 113.17 87.01 44.17 o
-1 -11 1 29.21 25.18 21.21 o
0 -11 1 739.58 721.29 39.99 o
1 -11 1 582.33 589.71 43.50 o
2 -11 1 34.78 8.67 16.59 o
3 -11 1 1.48 -2.06 12.43 o
4 -11 1 884.88 854.96 91.87 o
5 -11 1 1203.05 1541.95 135.27 o
6 -11 1 13.42 14.94 33.33 o
-2 -10 1 797.23 852.05 74.71 o
-1 -10 1 847.56 853.47 42.12 o
0 -10 1 233.65 238.05 28.70 o
1 -10 1 440.85 370.29 37.34 o
2 -10 1 1635.60 1569.02 107.02 o
3 -10 1 546.08 563.83 28.04 o
4 -10 1 14.30 20.97 11.68 o
5 -10 1 559.50 672.64 118.16 o
6 -10 1 951.23 1128.37 57.94 o
7 -10 1 260.69 304.76 50.41 o
-3 -9 1 485.83 491.76 53.33 o
-2 -9 1 55.85 41.87 21.18 o
-1 -9 1 395.32 416.67 30.28 o
0 -9 1 1920.12 1904.09 54.39 o
1 -9 1 742.94 915.33 35.54 o
2 -9 1 64.98 63.50 11.81 o
3 -9 1 1351.03 1323.81 36.24 o
4 -9 1 1421.75 1393.64 35.35 o
5 -9 1 189.40 196.97 29.55 o
6 -9 1 115.09 107.16 14.61 o
7 -9 1 958.61 950.96 63.12 o
8 -9 1 632.43 701.29 62.08 o
-4 -8 1 12.00 -10.77 16.45 o
-3 -8 1 733.46 739.75 44.66 o
-2 -8 1 2106.51 2115.00 66.96 o
-1 -8 1 753.19 756.24 32.25 o
0 -8 1 525.88 526.74 26.05 o
1 -8 1 1982.79 1885.55 49.20 o
2 -8 1 1096.73 1078.98 40.73 o
3 -8 1 196.62 172.94 12.72 o
4 -8 1 56.59 46.64 7.04 o
5 -8 1 1347.45 1309.88 31.60 o
6 -8 1 1796.13 1778.93 43.64 o
7 -8 1 81.69 100.48 12.55 o
8 -8 1 696.38 687.14 28.80 o
-5 -7 1 512.67 482.63 40.91 o
-4 -7 1 501.88 462.73 34.92 o
-3 -7 1 557.56 595.84 42.38 o
-2 -7 1 288.48 277.67 16.33 o
-1 -7 1 1326.33 1294.07 29.24 o
0 -7 1 2227.96 2056.51 38.76 o
1 -7 1 548.37 511.21 13.48 o
2 -7 1 2738.11 2506.04 51.75 o
3 -7 1 2055.35 2034.86 33.90 o
4 -7 1 857.00 919.55 22.41 o
5 -7 1 1.06 -3.49 4.72 o
6 -7 1 1597.91 1588.29 37.61 o
7 -7 1 767.76 750.84 36.94 o
8 -7 1 325.13 350.75 38.73 o
9 -7 1 31.98 18.93 11.20 o
-6 -6 1 777.40 774.98 59.13 o
-5 -6 1 92.83 90.87 16.24 o
-4 -6 1 491.11 504.84 25.15 o
-3 -6 1 1474.35 1541.34 38.28 o
-2 -6 1 2062.23 2017.73 42.35 o
-1 -6 1 158.34 171.19 10.94 o
0 -6 1 2460.43 2488.19 36.75 o
1 -6 1 5243.14 5207.93 62.42 o
2 -6 1 2239.28 2225.64 32.28 o
3 -6 1 602.68 624.75 12.90 o
4 -6 1 3219.04 3108.04 41.43 o
5 -6 1 986.16 989.96 24.21 o
6 -6 1 558.27 533.18 20.62 o
7 -6 1 119.76 131.60 11.69 o
8 -6 1 1208.84 1258.47 44.04 o
9 -6 1 551.25 530.73 27.43 o
-7 -5 1 32.18 8.96 10.44 o
-6 -5 1 330.41 316.61 21.72 o
-5 -5 1 1572.95 1562.25 37.63 o
-4 -5 1 793.30 816.71 26.57 o
-3 -5 1 26.04 26.28 7.99 o
-2 -5 1 1102.15 1103.57 27.68 o
-1 -5 1 3851.93 3920.76 52.24 o
0 -5 1 1365.87 1358.86 22.06 o
1 -5 1 453.38 454.18 8.90 o
2 -5 1 4218.45 4026.55 51.78 o
3 -5 1 2765.71 2728.22 33.43 o
4 -5 1 5.24 5.54 2.58 o
5 -5 1 490.19 474.21 13.59 o
6 -5 1 1669.96 1627.24 36.00 o
7 -5 1 1039.27 1056.16 28.27 o
8 -5 1 0.33 -7.39 9.98 o
9 -5 1 506.14 508.13 44.08 o
-7 -4 1 783.37 847.10 33.30 o
-6 -4 1 646.58 630.81 25.42 o
-5 -4 1 183.46 183.72 15.79 o
-4 -4 1 2556.47 2521.23 49.09 o
-3 -4 1 2328.28 2331.02 43.53 o
-2 -4 1 616.84 608.06 17.85 o
-1 -4 1 2142.15 2149.90 28.39 o
0 -4 1 6055.18 5926.60 60.56 o
1 -4 1 3920.78 3872.16 49.13 o
2 -4 1 170.91 165.04 4.33 o
3 -4 1 2927.23 2988.59 29.20 o
4 -4 1 4177.44 4017.07 41.30 o
5 -4 1 1565.09 1571.74 23.11 o
6 -4 1 22.51 22.99 6.52 o
7 -4 1 1385.95 1404.40 36.42 o
8 -4 1 1335.00 1368.02 35.52 o
9 -4 1 153.11 143.28 20.95 o
-8 -3 1 158.17 164.10 19.64 o
-7 -3 1 266.93 238.72 19.54 o
-6 -3 1 1237.13 1256.97 37.50 o
-5 -3 1 925.96 947.28 26.36 o
-4 -3 1 407.84 405.78 17.27 o
-3 -3 1 522.06 509.15 17.35 o
-2 -3 1 3905.78 3913.94 59.77 o
-1 -3 1 4891.97 5053.73 53.37 o
0 -3 1 1728.16 1812.00 19.59 o
1 -3 1 6021.91 6150.32 66.75 o
2 -3 1 10762.37 10971.12 94.88 o
3 -3 1 816.09 797.33 11.58 o
4 -3 1 1394.88 1441.63 19.98 o
5 -3 1 2223.96 2155.77 32.78 o
6 -3 1 580.35 589.53 17.54 o
7 -3 1 193.37 179.00 15.59 o
8 -3 1 61.16 63.60 13.04 o
9 -3 1 720.61 736.82 32.00 o
-8 -2 1 919.96 988.98 35.49 o
-7 -2 1 999.57 1015.87 30.72 o
-6 -2 1 33.95 27.02 8.84 o
-5 -2 1 1703.77 1676.93 34.30 o
-4 -2 1 6403.64 6352.53 96.73 o
-3 -2 1 124.72 116.13 8.67 o
-2 -2 1 1605.82 1726.51 23.91 o
-1 -2 1 2321.91 2288.44 23.56 o
0 -2 1 7426.64 7461.59 69.67 o
1 -2 1 1023.34 1018.52 16.66 o
2 -2 1 161.82 125.15 4.03 o
3 -2 1 8725.04 8887.03 91.76 o
4 -2 1 5845.74 5952.44 71.03 o
5 -2 1 58.43 70.46 7.94 o
6 -2 1 1031.63 1033.74 26.06 o
7 -2 1 1680.89 1695.78 35.18 o
8 -2 1 596.95 672.67 29.17 o
9 -2 1 46.08 22.58 19.10 o
-9 -1 1 412.71 424.41 53.44 o
-8 -1 1 4.37 -7.22 8.40 o
-7 -1 1 809.12 849.84 27.43 o
-6 -1 1 2265.93 2309.24 43.40 o
-5 -1 1 1088.99 1096.79 25.90 o
-4 -1 1 330.45 333.77 12.33 o
-3 -1 1 3779.78 3858.82 53.65 o
-2 -1 1 10653.93 10926.02 129.06 o
-1 -1 1 1218.40 1239.15 12.43 o
0 -1 1 2744.59 2855.67 32.66 o
1 -1 1 5926.61 6271.10 71.84 o
2 -1 1 6277.56 6482.48 60.60 o
3 -1 1 7.42 6.59 3.09 o
4 -1 1 1574.46 1555.46 30.81 o
5 -1 1 2898.34 2908.72 51.39 o
6 -1 1 861.33 897.11 25.12 o
7 -1 1 120.39 108.98 12.45 o
8 -1 1 629.05 650.81 45.08 o
9 -1 1 631.54 587.30 41.17 o
-9 0 1 554.74 582.15 50.72 o
-8 0 1 1420.62 1481.53 39.46 o
-7 0 1 92.11 67.14 11.41 o
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-5 0 1 1544.68 1567.70 30.53 o
-4 0 1 2464.83 2451.89 35.62 o
-3 0 1 255.37 260.81 8.31 o
-2 0 1 5441.54 5608.95 47.34 o
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0 0 1 6953.04 6424.73 67.60 o
1 0 1 693.94 714.66 10.22 o
2 0 1 8879.80 9296.37 99.57 o
3 0 1 4153.85 4180.22 57.00 o
4 0 1 1089.63 1053.62 21.61 o
5 0 1 1326.26 1345.31 32.42 o
6 0 1 1910.93 1965.71 44.08 o
7 0 1 459.63 459.14 25.02 o
8 0 1 118.21 110.75 20.28 o
-9 1 1 6.35 -15.36 16.43 o
-8 1 1 117.79 112.28 13.96 o
-7 1 1 2234.37 2313.06 44.00 o
-6 1 1 2212.62 2154.95 39.15 o
-5 1 1 4.65 3.20 4.19 o
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-3 1 1 13085.98 13092.56 153.82 o
-2 1 1 2770.09 2903.20 26.71 o
-1 1 1 2596.61 2757.21 26.08 o
0 1 1 3499.62 3722.73 34.97 o
1 1 1 8666.12 8893.45 106.79 o
2 1 1 1494.17 1459.61 26.21 o
3 1 1 875.35 883.96 21.91 o
4 1 1 2906.93 2826.39 54.88 o
5 1 1 2060.82 2002.88 40.24 o
6 1 1 19.02 12.48 8.76 o
7 1 1 670.78 721.40 27.48 o
8 1 1 620.29 565.79 39.18 o
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-3 2 1 2003.42 2151.18 24.68 o
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3 2 1 3680.27 3939.80 61.15 o
4 2 1 149.77 154.10 12.02 o
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7 2 1 126.17 118.40 14.34 o
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1 3 1 2126.04 2144.96 32.28 o
2 3 1 572.60 567.78 18.07 o
3 3 1 2473.70 2444.66 45.98 o
4 3 1 1652.43 1689.42 38.79 o
5 3 1 473.46 434.16 32.00 o
6 3 1 228.72 218.55 21.77 o
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-9 4 1 550.89 561.61 70.18 o
-8 4 1 92.42 77.36 14.07 o
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-6 4 1 2984.56 2934.99 44.08 o
-5 4 1 700.50 718.54 18.60 o
-4 4 1 13.14 11.52 3.67 o
-3 4 1 2315.11 2293.54 28.14 o
-2 4 1 5172.31 5161.94 58.91 o
-1 4 1 682.22 674.20 15.47 o
0 4 1 182.32 177.50 7.39 o
1 4 1 4430.17 4487.59 60.43 o
2 4 1 2697.97 2656.02 57.53 o
3 4 1 7.69 13.05 7.64 o
4 4 1 624.65 665.02 25.44 o
5 4 1 1360.82 1348.69 52.63 o
6 4 1 416.71 487.01 30.13 o
7 4 1 8.11 -1.37 11.17 o
-9 5 1 378.26 376.91 36.02 o
-8 5 1 1319.38 1306.92 62.92 o
-7 5 1 920.55 858.58 44.52 o
-6 5 1 1.49 0.97 4.43 o
-5 5 1 6225.85 6051.91 75.67 o
-4 5 1 5263.95 5300.70 60.98 o
-3 5 1 272.79 294.55 8.50 o
-2 5 1 1334.14 1286.27 20.62 o
-1 5 1 4093.49 4097.46 54.42 o
0 5 1 1384.94 1297.87 27.60 o
1 5 1 49.70 56.87 7.06 o
2 5 1 188.83 193.13 13.42 o
3 5 1 3853.56 3854.28 69.28 o
4 5 1 928.09 918.75 41.72 o
5 5 1 62.86 44.27 14.78 o
6 5 1 589.20 561.98 35.05 o
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-7 6 1 1564.50 1581.76 51.48 o
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