# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_I 
_shelx_title ' s in Pnma' 
_shelx_refln_list_code          4 
_shelx_F_calc_maximum       69.15 
_exptl_crystal_F_000       208.00 
_reflns_d_resolution_high  0.7832 
 
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     6.4290 
_cell_length_b     5.4173 
_cell_length_c     9.1644 
_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      171.19      235.66      4.48 o 
   4   0   0       77.85       90.10      2.61 o 
   2   1   0     2651.96     2615.66     19.27 o 
   4   1   0      313.01      331.16      3.93 o 
   6   1   0        3.71        5.12      1.42 o 
   8   1   0       59.50       55.15      4.46 o 
   0   2   0     2777.71     3103.30     33.73 o 
   2   2   0     2000.97     1939.57     15.53 o 
   4   2   0      690.01      704.61      6.48 o 
   6   2   0      430.27      372.12      4.39 o 
   2   3   0        7.52       15.06      0.81 o 
   4   3   0        1.77        2.93      0.84 o 
   6   3   0        3.03        2.16      1.13 o 
   0   4   0     2811.85     2694.45     24.72 o 
   2   4   0      325.50      342.24      3.81 o 
   4   4   0      133.60      126.49      3.07 o 
   6   4   0      370.73      347.70      4.62 o 
   2   5   0      371.30      386.18      4.48 o 
   4   5   0       76.43       83.72      2.26 o 
   0   6   0      703.67      686.76     15.01 o 
   2   6   0      117.38      114.25      6.54 o 
   4   6   0       72.04       58.35      2.36 o 
   1   0   1       14.92        1.70      1.13 o 
   2   0   1     4781.09     4090.55    190.63 o 
   3   0   1        7.46        9.66      0.69 o 
   4   0   1     1059.19     1117.64      9.08 o 
   5   0   1       17.10       14.79      1.04 o 
   0   1   1      718.26      677.85      9.66 o 
   1   1   1     2097.25     2153.00     10.51 o 
   2   1   1     2200.24     2256.90     11.72 o 
   3   1   1     1892.48     2000.49     10.65 o 
   4   1   1      782.88      815.32      4.98 o 
   5   1   1      392.69      400.36      4.08 o 
   6   1   1        0.89        0.73      0.88 o 
   7   1   1      105.48      104.62      2.85 o 
   8   1   1       45.61       40.68      2.88 o 
   1   2   1      550.61      528.26      2.88 o 
   2   2   1       15.88        5.11      0.28 o 
   3   2   1        0.93        1.34      0.33 o 
   4   2   1        6.77        8.66      0.56 o 
   5   2   1       98.98      108.14      1.43 o 
   6   2   1        3.75        2.68      0.73 o 
   7   2   1        0.23        0.01      1.05 o 
   0   3   1      578.70      530.99      3.88 o 
   1   3   1      498.30      534.00      3.83 o 
   2   3   1      236.26      265.57      2.75 o 
   3   3   1     1422.38     1414.26      8.44 o 
   4   3   1      174.65      166.46      1.74 o 
   5   3   1      197.35      191.33      2.20 o 
   6   3   1       19.49       26.84      1.07 o 
   7   3   1       63.92       51.09      1.58 o 
   1   4   1        9.84       11.97      0.61 o 
   2   4   1      193.85      182.50      1.82 o 
   3   4   1        2.61        2.15      0.61 o 
   4   4   1       89.40       92.36      1.52 o 
   5   4   1       15.70       14.21      0.94 o 
   6   4   1        4.69        3.62      0.98 o 
   0   5   1       94.96       95.79      3.22 o 
   1   5   1      349.73      354.89      2.92 o 
   2   5   1      331.04      326.21      4.01 o 
   3   5   1      233.66      211.34      2.25 o 
   4   5   1      193.75      210.45      2.65 o 
   5   5   1      118.79      115.94      3.99 o 
   1   6   1        0.67        0.38      1.32 o 
   2   6   1       35.99       35.44      1.29 o 
   3   6   1        0.53        0.13      1.04 o 
   4   6   1       29.89       25.43      1.39 o 
   0   0   2      876.73      616.90      9.26 o 
   1   0   2     2104.79     2336.82     24.27 o 
   2   0   2     2347.61     2289.44     24.85 o 
   3   0   2     1859.97     1813.59     20.01 o 
   4   0   2      727.36      743.67      8.89 o 
   5   0   2      377.38      381.68      4.43 o 
   6   0   2        0.23        0.23      1.96 o 
   1   1   2      132.64      177.66      1.09 o 
   2   1   2      286.11      264.26      1.56 o 
   3   1   2       21.72       24.14      0.59 o 
   4   1   2      146.59      151.09      1.63 o 
   5   1   2        0.57        0.21      0.78 o 
   6   1   2        3.14        3.27      1.08 o 
   7   1   2       13.56       10.74      1.58 o 
   8   1   2        3.41        1.53      2.05 o 
   0   2   2     1411.25     1329.39     10.81 o 
   1   2   2     3944.77     3699.49     19.08 o 
   2   2   2      276.46      311.99      2.09 o 
   3   2   2       20.36       29.73      0.57 o 
   4   2   2      138.87      138.97      1.52 o 
   5   2   2      480.85      491.71      3.61 o 
   6   2   2       43.81       54.54      1.47 o 
   7   2   2      174.49      173.81      2.97 o 
   1   3   2      684.78      660.62      3.82 o 
   2   3   2       36.92       31.74      1.52 o 
   3   3   2       12.00       13.37      0.63 o 
   4   3   2        0.26        0.19      0.56 o 
   5   3   2       29.96       36.16      1.18 o 
   6   3   2        2.46        1.18      0.85 o 
   7   3   2       20.79       24.97      1.40 o 
   0   4   2       12.51       15.72      1.06 o 
   1   4   2      676.39      700.69      4.57 o 
   2   4   2      277.71      279.30      2.38 o 
   3   4   2      242.90      251.11      2.30 o 
   4   4   2      164.01      158.09      2.25 o 
   5   4   2      199.93      186.36      2.19 o 
   6   4   2        3.99        2.08      1.02 o 
   1   5   2        4.07        5.40      0.75 o 
   2   5   2       78.84       81.46      1.54 o 
   3   5   2        2.14        1.24      0.83 o 
   4   5   2       51.79       57.70      1.41 o 
   5   5   2        3.14        7.51      1.13 o 
   0   6   2       10.72       12.77      3.66 o 
   1   6   2      210.93      197.76      4.39 o 
   2   6   2       93.48       91.16      1.89 o 
   3   6   2      103.56      107.22      1.93 o 
   1   0   3      802.04      628.34      5.22 o 
   2   0   3      201.30      164.00      2.07 o 
   3   0   3        0.62        0.62      0.65 o 
   4   0   3       12.83       11.65      1.08 o 
   5   0   3       33.19       48.25      4.58 o 
   6   0   3       14.74       17.13      2.33 o 
   0   1   3     3233.31     2868.10     19.80 o 
   1   1   3        0.93        0.15      0.20 o 
   2   1   3     1701.78     1834.43      9.17 o 
   3   1   3        0.27       -0.18      0.30 o 
   4   1   3      769.56      787.83      5.90 o 
   5   1   3        0.01        0.14      0.94 o 
   6   1   3      368.66      357.30      4.28 o 
   7   1   3        0.15        0.03      1.46 o 
   1   2   3      914.80      809.76      4.29 o 
   2   2   3       35.85       33.12      0.53 o 
   3   2   3        2.71        2.45      0.43 o 
   4   2   3       28.97       32.48      0.94 o 
   5   2   3       67.37       80.44      1.38 o 
   6   2   3       10.92       11.82      1.15 o 
   7   2   3        7.36        9.49      1.37 o 
   0   3   3      722.57      803.69      7.05 o 
   1   3   3      164.75      154.26      1.44 o 
   2   3   3     1074.79     1067.64      6.89 o 
   3   3   3      262.62      270.37      2.43 o 
   4   3   3      509.97      516.13      4.33 o 
   5   3   3       10.83       12.92      0.90 o 
   6   3   3      206.91      184.00      2.56 o 
   7   3   3        2.29        1.69      1.43 o 
   1   4   3        0.00        0.45      0.51 o 
   2   4   3       15.06       15.58      0.80 o 
   3   4   3        0.23        0.32      0.70 o 
   4   4   3        0.02        0.24      0.79 o 
   5   4   3        0.03       -0.34      0.92 o 
   6   4   3        5.18        6.00      1.16 o 
   0   5   3      626.27      629.04      7.27 o 
   1   5   3       13.06       18.18      1.37 o 
   2   5   3      255.98      254.43      2.70 o 
   3   5   3       18.69       27.31      1.53 o 
   4   5   3      164.69      160.34      2.81 o 
   5   5   3        0.58        2.14      1.18 o 
   1   6   3        0.09        0.33      1.38 o 
   2   6   3        4.00        3.81      1.26 o 
   3   6   3        0.17        0.12      1.18 o 
   0   0   4      779.89      864.61     10.07 o 
   1   0   4     3964.89     3637.93     27.88 o 
   2   0   4      423.54      437.00      5.05 o 
   3   0   4       11.83       22.27      0.95 o 
   4   0   4      152.90      163.96      9.76 o 
   5   0   4      467.40      494.60      6.76 o 
   1   1   4      211.32      210.28      1.31 o 
   2   1   4       10.16       13.52      0.38 o 
   3   1   4       13.19       15.69      0.48 o 
   4   1   4        4.19        3.92      0.63 o 
   5   1   4        0.39        0.61      0.86 o 
   6   1   4        0.81        0.91      1.01 o 
   7   1   4        8.76       11.16      1.70 o 
   0   2   4      455.05      509.29      3.75 o 
   1   2   4      489.95      575.55      3.22 o 
   2   2   4      270.93      283.33      1.83 o 
   3   2   4     1359.02     1341.71      8.70 o 
   4   2   4      145.15      154.11      2.33 o 
   5   2   4      179.57      165.25      2.33 o 
   6   2   4       32.20       29.49      1.41 o 
   7   2   4       75.37       56.37      2.87 o 
   1   3   4      147.89      130.89      1.27 o 
   2   3   4        0.03       -0.05      0.48 o 
   3   3   4        6.41        5.61      0.71 o 
   4   3   4        5.05        6.06      0.81 o 
   5   3   4       31.54       40.73      1.23 o 
   6   3   4        1.24        1.56      1.01 o 
   0   4   4      131.24      134.14      2.17 o 
   1   4   4      571.00      550.29      3.84 o 
   2   4   4      140.76      157.49      2.24 o 
   3   4   4      171.22      167.75      2.50 o 
   4   4   4       77.74       79.83      1.56 o 
   5   4   4      139.52      137.02      3.07 o 
   6   4   4       14.39       13.74      1.29 o 
   1   5   4       81.80       87.80      1.62 o 
   2   5   4        0.02        0.61      0.90 o 
   3   5   4        3.47        3.50      1.02 o 
   4   5   4        3.53        2.13      1.11 o 
   0   6   4       49.15       54.63      3.03 o 
   1   6   4      178.02      168.40      4.62 o 
   2   6   4       49.26       48.41      1.74 o 
   1   0   5     1078.39      999.22      8.31 o 
   2   0   5       26.19       16.06      0.67 o 
   3   0   5        0.31        0.01      0.63 o 
   4   0   5        2.38        1.84      0.95 o 
   5   0   5      140.73      173.64      3.68 o 
   6   0   5        2.46        1.15      2.66 o 
   0   1   5      287.62      289.59      3.02 o 
   1   1   5      500.69      525.57      3.03 o 
   2   1   5      306.60      318.20      1.94 o 
   3   1   5     1307.51     1371.33      9.95 o 
   4   1   5      169.44      177.79      2.21 o 
   5   1   5      201.96      198.23      2.81 o 
   6   1   5       19.86       20.18      1.88 o 
   7   1   5       65.04       59.36      8.50 o 
   1   2   5       70.84       46.31      0.66 o 
   2   2   5       80.22       75.64      1.05 o 
   3   2   5        1.94        2.35      0.59 o 
   4   2   5       47.82       57.45      1.51 o 
   5   2   5        0.75        0.08      1.00 o 
   6   2   5        5.10        4.64      1.40 o 
   7   2   5        6.06        6.51      1.74 o 
   0   3   5        6.69        6.96      0.75 o 
   1   3   5      676.39      688.44      4.17 o 
   2   3   5      269.47      276.01      2.26 o 
   3   3   5      229.03      226.06      2.91 o 
   4   3   5      164.86      169.16      2.54 o 
   5   3   5      207.22      207.31      3.21 o 
   6   3   5        4.23        0.80      1.34 o 
   1   4   5       37.27       34.61      0.94 o 
   2   4   5        3.09        3.35      0.86 o 
   3   4   5        0.09       -0.24      0.97 o 
   4   4   5       11.76        9.92      1.22 o 
   5   4   5       19.87       25.53      2.01 o 
   0   5   5       81.15       84.44      2.45 o 
   1   5   5       92.32       87.58      2.51 o 
   2   5   5       65.02       60.71      1.52 o 
   3   5   5      375.25      410.65      4.16 o 
   4   5   5       42.19       31.68      2.01 o 
   1   6   5        5.39        3.61      1.68 o 
   2   6   5        0.50        0.59      1.45 o 
   0   0   6      971.44     1185.39     13.96 o 
   1   0   6      143.98      141.21      3.04 o 
   2   0   6      912.37      875.83     17.03 o 
   3   0   6      212.65      218.76      5.96 o 
   4   0   6      398.20      403.41      8.35 o 
   5   0   6        9.41       12.94      1.78 o 
   6   0   6      251.55      237.00      7.09 o 
   1   1   6       93.87       98.68      1.18 o 
   2   1   6       81.05       94.61      1.98 o 
   3   1   6        0.00        0.01      0.54 o 
   4   1   6        3.99        4.27      0.79 o 
   5   1   6       11.37       12.08      1.29 o 
   6   1   6        2.35        1.83      1.98 o 
   0   2   6     2684.03     2609.43     20.63 o 
   1   2   6        3.52        1.53      0.51 o 
   2   2   6      301.22      318.86      2.45 o 
   3   2   6        7.15        8.16      0.77 o 
   4   2   6      129.56      116.83      2.23 o 
   5   2   6        0.42       -0.41      1.35 o 
   6   2   6      336.82      355.45      6.43 o 
   1   3   6        6.53        6.48      0.66 o 
   2   3   6      237.32      258.23      2.86 o 
   3   3   6        0.18       -0.13      0.96 o 
   4   3   6       36.17       46.51      2.35 o 
   5   3   6        0.00       -0.39      1.24 o 
   6   3   6        1.17        1.07      1.60 o 
   0   4   6      653.06      675.41      7.35 o 
   1   4   6        9.91       10.93      1.04 o 
   2   4   6      240.95      246.08      3.40 o 
   3   4   6       14.95       14.23      1.37 o 
   4   4   6      132.14      131.28      4.60 o 
   5   4   6        0.47        0.04      1.42 o 
   1   5   6       30.10       28.36      2.30 o 
   2   5   6        3.18        0.12      1.41 o 
   3   5   6        0.00        0.14      1.41 o 
   1   0   7       31.35       33.54      1.84 o 
   2   0   7        0.01        1.75      0.81 o 
   3   0   7        1.03        1.19      0.90 o 
   4   0   7        6.72        4.03      1.23 o 
   5   0   7        2.19        2.72      1.82 o 
   6   0   7        2.16        0.51      3.53 o 
   0   1   7       12.79        7.93      1.12 o 
   1   1   7      521.76      538.26      3.92 o 
   2   1   7      257.39      276.31      2.32 o 
   3   1   7      322.89      329.93      2.67 o 
   4   1   7      178.68      181.01      3.29 o 
   5   1   7      170.62      172.20      2.95 o 
   6   1   7        1.86        1.65      2.25 o 
   1   2   7       11.29       10.66      0.69 o 
   2   2   7      300.46      313.04      4.33 o 
   3   2   7        2.57        2.08      0.91 o 
   4   2   7      118.90      133.50      2.85 o 
   5   2   7       12.42       14.94      4.69 o 
   6   2   7        3.86        3.71      2.36 o 
   0   3   7       71.69       71.96      2.07 o 
   1   3   7      267.25      273.21      3.20 o 
   2   3   7      296.09      299.78      3.29 o 
   3   3   7      283.99      273.16      5.21 o 
   4   3   7      184.92      201.80      4.58 o 
   5   3   7       97.16       94.52      4.94 o 
   1   4   7        2.17        1.17      1.01 o 
   2   4   7       21.59       16.58      1.95 o 
   3   4   7        1.22       -0.15      1.85 o 
   4   4   7       20.05       14.20      2.36 o 
   0   5   7       36.49       57.04      2.92 o 
   1   5   7      155.65      161.42      7.28 o 
   2   5   7       50.79       40.67      2.84 o 
   0   0   8      191.55      173.05      3.60 o 
   1   0   8      564.84      572.21      5.66 o 
   2   0   8       99.17      107.24      2.04 o 
   3   0   8      130.79      130.64      2.49 o 
   4   0   8       72.19       55.50      2.52 o 
   5   0   8      142.14      144.88      5.83 o 
   1   1   8       34.17       35.47      0.93 o 
   2   1   8       19.65       20.61      1.17 o 
   3   1   8        5.25        4.39      0.79 o 
   4   1   8       26.86       26.82      1.37 o 
   5   1   8        1.68        1.08      1.50 o 
   0   2   8       49.78       51.33      2.37 o 
   1   2   8      414.57      435.61      3.34 o 
   2   2   8      266.38      270.84      4.15 o 
   3   2   8      115.96      117.58      2.56 o 
   4   2   8      158.15      170.79      4.41 o 
   5   2   8      130.65      128.17      3.38 o 
   1   3   8       11.70       10.33      0.95 o 
   2   3   8       99.94      110.24      2.15 o 
   3   3   8        1.72        0.89      1.55 o 
   4   3   8       63.77       68.58      3.42 o 
   0   4   8       12.32       15.87      2.26 o 
   1   4   8      211.94      221.97      3.05 o 
   2   4   8       80.83       75.31      2.59 o 
   3   4   8       79.19       82.76      2.87 o 
   1   0   9       77.74       75.61      1.93 o 
   2   0   9        2.90        3.57      1.11 o 
   3   0   9        1.58        1.81      1.22 o 
   4   0   9        4.82        5.48      1.46 o 
   5   0   9       15.90       18.56      3.76 o 
   0   1   9      423.19      425.23      5.27 o 
   1   1   9       15.68       13.83      0.83 o 
   2   1   9      272.34      275.31      2.59 o 
   3   1   9       35.98       37.04      1.20 o 
   4   1   9      161.14      177.38      3.82 o 
   5   1   9        1.38        0.78      1.75 o 
   1   2   9        9.63        6.75      0.84 o 
   2   2   9       60.72       69.26      1.43 o 
   3   2   9        0.05        0.09      1.19 o 
   4   2   9       10.42       12.29      1.68 o 
   0   3   9      527.88      564.49      7.02 o 
   1   3   9        1.19        0.30      0.99 o 
   2   3   9      118.97      120.84      2.39 o 
   3   3   9        5.04        1.49      1.77 o 
   1   4   9       10.31        9.62      1.43 o 
   2   4   9        2.80       -0.09      1.90 o 
   0   0  10      164.27      173.36      6.40 o 
   1   0  10       93.42       93.02      2.83 o 
   2   0  10       37.39       36.72      1.76 o 
   3   0  10      315.87      345.71      4.53 o 
   4   0  10       24.84       17.85      1.87 o 
   1   1  10       15.07       13.52      0.99 o 
   2   1  10        1.33        0.94      0.91 o 
   3   1  10        1.42        1.29      1.03 o 
   4   1  10        0.48        0.53      1.51 o 
   0   2  10       20.31       16.49      1.91 o 
   1   2  10      159.84      174.05      2.19 o 
   2   2  10       74.97       78.66      2.51 o 
   3   2  10      126.53      101.97      2.38 o 
   1   3  10        0.14        0.48      1.36 o 
   2   3  10        1.95        2.67      1.50 o 
   1   0  11       16.06       17.06      1.68 o 
   2   0  11        3.73        3.10      1.59 o 
   0   1  11       56.22       54.40      4.09 o 
   1   1  11      144.25      143.09      2.11 o 
   2   1  11       33.29       37.02      1.43 o 
   1   2  11        3.09        6.57      1.19 o