data_HE5280
#  acetic acid in P2(1)/n                  
_audit_creation_date        04-03-24
_audit_creation_method      CRYSTALS 

_cell_length_a                    3.9447(6)
_cell_angle_alpha                 90
_cell_length_b                    13.028(2)
_cell_angle_beta                  93.177(12)
_cell_length_c                    5.6407(9)
_cell_angle_gamma                 90

# NOTE Fc on scale of Fo,      0.76306
# Status flags: 
#    o - used in refinement 
#    < - excluded by I/sigmaI cutoff 
#    x - excluded for another reason  

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_calc
_refln_F_squared_sigma
_refln_observed_status
   1   1   0        1.59        1.38        0.33 o
   2   1   0       57.99       63.07        1.10 o
   1   2   0      948.71      923.39       10.41 o
   2   2   0       19.36       20.60        0.75 o
   3   2   0        5.83        6.41        0.64 o
   1   3   0       82.94       85.42        0.88 o
   2   3   0       74.56       74.17        1.04 o
   3   3   0        0.53        1.17        0.40 o
   1   4   0        0.15        0.05        0.14 o
   2   4   0        2.40        2.50        0.34 o
   3   4   0        9.09        8.79        0.71 o
   4   4   0        1.47        0.09        1.51 o
   1   5   0        1.11        1.11        0.25 o
   2   5   0      148.35      137.78        2.91 o
   3   5   0        0.66        1.02        0.51 o
   4   5   0        0.64        0.46        0.82 o
   1   6   0       70.24       69.58        1.35 o
   2   6   0        2.94        1.63        0.49 o
   3   6   0        7.75        7.44        0.71 o
   1   7   0       49.61       50.20        1.02 o
   2   7   0       10.49       11.72        0.59 o
   3   7   0        1.37        0.39        0.71 o
   1   8   0        7.79        8.26        0.87 o
   2   8   0        2.68        4.54        0.61 o
   3   8   0        7.65        6.99        0.81 o
   2   9   0        1.86        2.23        0.58 o
   3   9   0        2.54        3.00        0.86 o
   2  10   0        2.91        3.34        0.69 o
   3  10   0        6.35        6.70        0.87 o
   2  11   0       30.52       29.72        3.44 o
  -3   0   1       20.24       18.27        1.05 o
  -1   0   1      253.15      240.48        2.67 o
  -3   1   1       46.80       44.51        0.82 o
  -2   1   1       68.15       66.00        0.79 o
  -1   1   1       37.45       39.55        0.40 o
   0   1   1      236.62      230.61        2.38 o
  -4   2   1        3.16        3.20        1.12 o
  -3   2   1       21.10       20.58        0.73 o
  -2   2   1        8.70       11.25        0.84 o
  -1   2   1      216.95      212.17        1.87 o
   0   2   1      150.28      162.71        1.77 o
   1   2   1        2.34        1.86        0.31 o
   2   2   1       96.64      119.25        3.05 x
  -4   3   1        0.49        0.07        0.51 o
  -3   3   1        2.05        0.92        0.57 o
  -2   3   1        4.43        4.53        0.31 o
  -1   3   1      115.41      112.17        1.20 o
   0   3   1      430.82      464.86        4.55 o
   1   3   1        2.14        1.95        0.26 o
   2   3   1       35.03       36.33        1.14 o
  -4   4   1        6.02        7.17        0.86 o
  -3   4   1        1.22        0.52        0.59 o
  -2   4   1        9.54       10.13        0.38 o
  -1   4   1      545.50      490.76        6.30 o
   0   4   1       68.14       67.80        0.86 o
   1   4   1      182.27      184.67        1.95 o
   2   4   1        1.50        0.92        0.38 o
   3   4   1       16.24       19.07        1.44 o
  -4   5   1        0.47        1.12        0.48 o
  -3   5   1        6.54        6.13        0.72 o
  -2   5   1       64.74       70.15        1.23 o
   0   5   1       11.85       12.23        0.39 o
   1   5   1        0.70        1.07        0.28 o
   2   5   1       10.60        9.34        0.45 o
   3   5   1        0.47        0.28        0.54 o
  -3   6   1        9.39        8.82        0.74 o
  -2   6   1       15.11       15.84        0.63 o
   0   6   1        9.82       11.77        0.54 o
   1   6   1        3.09        3.87        0.63 o
   2   6   1       28.35       31.30        1.48 o
   3   6   1       12.44       10.99        0.81 o
  -3   7   1       37.02       37.98        1.30 o
  -2   7   1        0.97        0.85        0.49 o
   0   7   1      145.05      145.68        2.04 o
   1   7   1       84.47       89.55        2.02 o
   2   7   1        1.49        0.88        0.47 o
   3   7   1        1.27        0.95        0.74 o
  -3   8   1        1.25        0.64        1.44 o
  -2   8   1       12.66       13.42        0.80 o
   0   8   1        0.55        0.14        0.50 o
   1   8   1        3.36        2.54        0.32 o
   2   8   1        0.46        0.03        0.43 o
   3   8   1        0.58        0.58        0.54 o
  -3   9   1        4.05        4.02        1.28 o
   1   9   1       62.68       63.38        1.34 o
   2   9   1        5.86        6.33        0.54 o
   3   9   1        3.58        3.07        0.74 o
  -3  10   1        9.87        8.48        1.11 o
   1  10   1        0.41        0.02        0.50 o
   2  10   1        2.77        2.29        0.72 o
   3  10   1        0.99        0.89        0.69 o
   1  11   1       18.59       18.38        1.39 o
   2  11   1       10.04        9.61        1.19 o
   2  12   1        1.08        0.18        1.33 o
  -4   0   2        1.41        0.17        1.60 o
  -2   0   2      237.40      230.58        3.04 o
  -4   1   2        5.10        2.32        1.58 o
  -3   1   2        3.05        3.86        0.57 o
  -2   1   2       18.85       18.20        0.30 o
  -1   1   2      192.11      191.99        1.77 o
  -4   2   2        4.58        4.39        0.85 o
  -3   2   2        3.65        3.65        0.40 o
  -2   2   2       66.00       70.51        0.75 o
  -1   2   2       30.34       30.33        0.63 o
   0   2   2      109.28      100.37        1.80 o
  -4   3   2        6.96        6.66        0.95 o
  -3   3   2       21.98       21.12        0.60 o
  -2   3   2      100.35       99.67        1.12 o
  -1   3   2        4.17        2.81        0.50 o
   0   3   2      712.17      649.20        8.36 o
   1   3   2       35.86       34.51        1.22 o
  -4   4   2        2.73        2.07        1.04 o
  -3   4   2        3.03        2.92        0.60 o
  -2   4   2        0.17        0.08        0.18 o
  -1   4   2       10.59       11.57        0.43 o
   0   4   2       19.09       16.41        0.36 o
   1   4   2       51.13       53.14        1.52 o
  -3   5   2        0.56        1.58        0.46 o
  -2   5   2        1.88        2.02        0.35 o
  -1   5   2      184.68      172.26        2.44 o
   0   5   2      109.46      106.78        1.29 o
   1   5   2        0.35        0.00        0.25 o
   2   5   2       24.47       24.85        0.81 o
  -3   6   2        8.14        7.82        0.80 o
  -2   6   2        5.48       12.57        1.65 x
  -1   6   2        1.57        1.63        0.40 o
   0   6   2       26.19       26.68        0.53 o
   1   6   2       44.21       42.14        0.77 o
   2   6   2        0.58        0.15        0.34 o
  -3   7   2       14.73       14.90        1.11 o
  -1   7   2        2.84        2.33        0.49 o
   0   7   2        3.26        1.99        0.54 o
   1   7   2       10.09       10.76        0.40 o
   2   7   2        2.60        1.81        0.43 o
   3   7   2        0.68        0.64        0.58 o
  -3   8   2        4.32        5.61        2.00 o
  -1   8   2        0.40        0.63        0.36 o
   0   8   2       48.68       52.58        1.54 o
   1   8   2       30.45       31.86        0.67 o
   2   8   2       16.61       16.00        0.69 o
   3   8   2        0.78        1.54        0.89 o
  -1   9   2       75.87       70.13        4.86 o
   0   9   2       18.53       17.26        0.94 o
   1   9   2       13.04       13.61        0.78 o
   2   9   2        0.80        0.37        0.60 o
   3   9   2        0.43        0.08        0.46 o
   0  10   2       12.57       10.97        1.09 o
   1  10   2       13.91       14.10        0.69 o
   2  10   2       13.51       13.56        1.13 o
   0  11   2       63.39       63.36        4.66 o
   1  11   2        4.76        2.25        0.80 o
   2  11   2        1.00        1.08        1.16 o
   1  12   2        1.11        0.21        0.83 o
   1  13   2        0.69        0.88        0.73 o
  -3   0   3       18.96       19.17        1.00 o
  -1   0   3        0.37        0.01        0.45 o
  -3   1   3       24.22       25.27        0.92 o
  -2   1   3        7.32        7.75        0.43 o
  -1   1   3      190.13      177.12        2.61 o
  -3   2   3        7.41        7.78        0.79 o
  -2   2   3       18.87       20.96        0.50 o
  -1   2   3       59.97       57.17        0.96 o
  -3   3   3        1.96        2.57        0.55 o
  -2   3   3       47.87       45.88        0.78 o
  -1   3   3       90.52       96.49        1.24 o
   0   3   3        0.41        0.04        0.36 o
  -3   4   3       55.73       54.33        1.19 o
  -2   4   3        2.69        2.37        0.49 o
  -1   4   3       52.82       60.22        0.89 o
   0   4   3       52.91       48.07        1.72 o
  -3   5   3        1.14        2.08        0.98 o
  -2   5   3        0.49        0.68        0.44 o
  -1   5   3        2.01        1.62        0.37 o
   0   5   3       22.09       21.46        0.71 o
   1   5   3        4.25        5.25        0.50 o
  -3   6   3        0.75        4.01        0.76 o
  -2   6   3        0.60        0.33        0.56 o
  -1   6   3        2.31        2.80        0.39 o
   0   6   3       22.99       24.08        0.98 o
   1   6   3        3.34        3.09        0.55 o
  -2   7   3       53.21       51.32        1.96 o
  -1   7   3       15.72       16.80        0.74 o
   0   7   3        3.68        3.21        0.70 o
   1   7   3       16.22       17.24        0.74 o
   2   7   3        5.91        5.04        1.27 o
  -2   8   3        0.56        1.03        0.66 o
  -1   8   3        8.57        6.70        0.91 o
   0   8   3       25.37       28.63        1.02 o
   1   8   3        5.37        5.91        1.14 o
   2   8   3       17.53       17.33        1.21 o
  -1   9   3       76.46       70.29        2.62 o
   0   9   3        8.01        8.91        0.81 o
   1   9   3        9.70        8.18        0.94 o
   2   9   3        1.19        0.56        0.88 o
  -1  10   3        6.43        6.68        1.03 o
   0  10   3       19.10       20.27        1.11 o
   1  10   3       32.69       31.56        1.38 o
   2  10   3        1.25        0.06        1.51 o
  -1  11   3        2.75        4.38        2.20 o
   0  11   3        1.30        0.19        1.11 o
   1  11   3        2.92        2.10        0.80 o
   0  12   3        0.82        0.07        0.94 o
   1  12   3       10.79        8.13        1.09 o
  -2   0   4      153.00      156.58        3.32 o
  -3   1   4        8.40        7.18        0.81 o
  -2   1   4        0.69        0.22        0.80 o
  -3   2   4       18.32       17.52        0.95 o
  -2   2   4       14.74       12.39        0.98 o
  -1   2   4       61.85       66.27        2.04 o
  -3   3   4        6.74        5.45        0.82 o
  -2   3   4       53.83       53.60        1.48 o
  -1   3   4        0.67        0.34        0.49 o
  -3   4   4        0.77        0.01        0.72 o
  -2   4   4       13.85       15.37        0.65 o
  -1   4   4        7.38        6.82        0.55 o
   0   4   4       12.41       13.76        2.56 o
  -3   5   4        1.51        2.82        1.02 o
  -2   5   4       15.45       15.22        1.06 o
  -1   5   4        0.59        0.01        0.70 o
   0   5   4       23.58       23.26        1.47 o
  -2   6   4        0.64        1.00        0.48 o
  -1   6   4       24.51       26.56        0.84 o
   0   6   4        0.41        0.08        0.42 o
  -2   7   4        1.81        1.58        0.73 o
  -1   7   4       12.47       11.00        0.70 o
   0   7   4        1.28        1.02        0.75 o
   1   7   4        0.88        0.07        0.99 o
  -2   8   4       10.35       11.53        0.88 o
  -1   8   4        5.41        8.38        0.88 o
   0   8   4        9.68       11.03        1.09 o
   1   8   4       12.16       12.61        1.52 o
  -2   9   4        5.54        5.49        0.87 o
  -1   9   4        3.56        2.07        1.00 o
   0   9   4        6.88        6.15        1.06 o
   1   9   4        6.03        5.53        1.08 o
  -1  10   4        0.53        0.25        0.56 o
   0  10   4       16.08       15.67        1.16 o
   1  10   4        1.74        3.17        0.98 o
   0  11   4       12.85       11.21        1.41 o
  -2   1   5       17.49       15.90        3.35 o
  -2   2   5        1.97        0.13        1.88 o
  -2   3   5       13.34       12.17        1.38 o
  -2   4   5        0.56        0.77        0.61 o
  -2   5   5        2.31        2.33        1.17 o
  -1   5   5        2.63        2.15        2.04 o
  -2   6   5        4.04        1.69        1.56 o
  -1   6   5        6.99        5.03        1.13 o
  -1   7   5        8.47        8.16        1.31 o
   0   7   5        1.52        1.39        1.12 o
  -1   8   5        5.20        4.80        1.06 o
   0   8   5        0.62        1.61        0.62 o