#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_I
_shelx_title ' sidh4_m in C2'
_shelx_refln_list_code          4
_shelx_F_calc_maximum       56.54
_exptl_crystal_F_000       180.00
_reflns_d_resolution_high  0.7831
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 
_cell_length_a    10.6743
_cell_length_b     7.3494
_cell_length_c     5.1966
_cell_angle_alpha  90.000
_cell_angle_beta  103.881
_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     1835.88     1385.62     71.21 o
   4   0   0     3196.93     2821.34     56.56 o
   6   0   0      336.70      362.18      5.96 o
   8   0   0      281.51      292.75      4.87 o
  10   0   0       26.43       32.57      0.84 o
  12   0   0       17.94       14.81      0.51 o
   1   1   0      266.94      261.95      3.03 o
   3   1   0      510.69      503.38      5.81 o
   5   1   0      469.62      482.82      5.59 o
   7   1   0       42.43       45.69      0.88 o
   9   1   0        3.60        2.94      0.12 o
  11   1   0        9.11        8.96      0.37 o
  13   1   0        0.32        0.39      0.13 o
   0   2   0     1789.78     1958.75     46.00 o
   2   2   0       12.24       13.05      0.19 o
   4   2   0     1374.16     1446.21     22.68 o
   6   2   0      317.76      287.60      7.00 o
   8   2   0      138.18      134.95      1.79 o
  10   2   0        5.66        5.32      0.16 o
  12   2   0       27.67       29.52      0.59 o
   1   3   0      471.61      501.77      6.37 o
   3   3   0      565.30      625.58      7.22 o
   5   3   0       45.65       42.13      0.60 o
   7   3   0      166.51      159.69      2.33 o
   9   3   0       36.16       32.48      0.71 o
  11   3   0       48.94       52.10      1.04 o
   0   4   0      896.43     1025.36     16.71 o
   2   4   0       11.19        7.73      0.16 o
   4   4   0      326.90      339.43      4.36 o
   6   4   0       69.68       68.98      1.09 o
   8   4   0      188.22      196.55      3.32 o
  10   4   0       10.26       10.47      0.29 o
   1   5   0      183.69      173.78      4.30 o
   3   5   0       75.76       62.93      0.89 o
   5   5   0      177.60      165.32      2.45 o
   7   5   0       23.44       22.81      0.46 o
   9   5   0        6.92        6.31      0.27 o
  11   5   0        3.00        3.32      0.61 o
   0   6   0     1193.86     1302.03     26.24 o
   2   6   0       93.81       92.43      1.45 o
   4   6   0      312.81      302.22      5.09 o
   6   6   0       64.91       57.41      1.13 o
   8   6   0       31.60       29.61      1.33 o
  10   6   0        3.94        4.84      0.40 o
   1   7   0        5.07        4.42      0.17 o
   3   7   0       10.76       11.45      0.35 o
   5   7   0        9.83        8.06      0.30 o
   7   7   0        2.94        2.92      0.19 o
   0   8   0       63.13       67.05      1.62 o
   2   8   0       10.33       11.99      0.38 o
   4   8   0       49.34       48.81      1.04 o
   6   8   0       36.65       37.07      1.51 o
   1   9   0        8.85        9.74      0.44 o
   3   9   0       25.86       28.01      0.85 o
 -12   0   1        5.06        4.28      0.25 o
 -10   0   1        1.57        3.48      0.20 o
  -8   0   1       27.61       29.70      1.28 o
  -6   0   1      918.41      953.52     29.60 o
  -4   0   1     1578.85     1537.96     30.88 o
  -2   0   1      905.84      839.61     40.29 o
   0   0   1     2933.22     2223.84     61.72 o
   2   0   1      248.46      239.86      3.95 o
   4   0   1     1010.47     1012.63     16.48 o
   6   0   1      253.14      240.90      6.70 o
   8   0   1       14.03       10.17      0.33 o
  10   0   1       11.05        9.36      0.36 o
  12   0   1        3.11        4.67      0.36 o
 -13   1   1        9.85       10.67      0.43 o
 -11   1   1       57.40       57.42      0.96 o
  -9   1   1       50.65       48.14      0.97 o
  -7   1   1      208.52      204.24      2.63 o
  -5   1   1      274.50      288.37      3.36 o
  -3   1   1      795.85      831.17     14.24 o
  -1   1   1     2416.80     2369.66     63.12 o
   1   1   1     1573.55     1383.77     19.54 o
   3   1   1      707.60      675.16      7.79 o
   5   1   1      160.16      172.27      2.04 o
   7   1   1      148.97      139.07      1.68 o
   9   1   1       14.80       14.57      0.33 o
  11   1   1       38.42       39.38      0.73 o
 -12   2   1       13.19       14.10      0.41 o
 -10   2   1       13.57       11.52      0.28 o
  -8   2   1       30.55       28.94      0.46 o
  -6   2   1       22.96       24.73      0.49 o
  -4   2   1       57.10       50.66      0.69 o
  -2   2   1       68.36       71.49      0.86 o
   0   2   1     1442.82     1591.10     18.28 o
   2   2   1     1324.39     1405.37     18.61 o
   4   2   1       39.85       42.21      0.98 o
   6   2   1      139.43      133.41      1.61 o
   8   2   1       21.69       22.14      0.39 o
  10   2   1       46.43       47.43      0.74 o
 -11   3   1       57.40       55.13      1.35 o
  -9   3   1      354.53      360.26      4.63 o
  -7   3   1       22.27       22.64      0.38 o
  -5   3   1       62.32       65.59      0.90 o
  -3   3   1      592.98      641.64      7.41 o
  -1   3   1      669.51      719.52      8.30 o
   1   3   1     1420.95     1732.04     22.03 o
   3   3   1      497.30      574.07      6.64 o
   5   3   1      818.65      839.18      9.69 o
   7   3   1      829.03      855.74     10.79 o
   9   3   1        7.60        7.18      0.22 o
  11   3   1      117.80      118.49      2.13 o
 -10   4   1        0.70        0.80      0.11 o
  -8   4   1       13.45       14.40      0.44 o
  -6   4   1        5.14        5.11      0.16 o
  -4   4   1      131.37      141.25      1.85 o
  -2   4   1       64.13       61.15      0.76 o
   0   4   1      192.47      204.20      2.40 o
   2   4   1      170.52      187.89      2.45 o
   4   4   1       53.15       55.19      0.79 o
   6   4   1       32.08       30.52      0.63 o
   8   4   1        2.80        2.81      0.14 o
  10   4   1       19.22       19.72      0.44 o
 -11   5   1       10.69        9.56      0.42 o
  -9   5   1        7.50        7.39      0.61 o
  -7   5   1       54.46       53.42      0.90 o
  -5   5   1       98.73       95.11      1.47 o
  -3   5   1       12.86       11.26      0.32 o
  -1   5   1      174.40      161.47      2.40 o
   1   5   1      385.04      412.69      5.30 o
   3   5   1      161.25      167.32      2.21 o
   5   5   1       48.17       42.09      0.73 o
   7   5   1       45.32       41.66      0.74 o
   9   5   1        3.12        4.07      0.18 o
 -10   6   1        1.57        1.13      0.27 o
  -8   6   1       23.73       21.61      0.69 o
  -6   6   1      210.96      205.05      4.40 o
  -4   6   1       95.71       95.45      1.74 o
  -2   6   1      126.72      122.23      2.16 o
   0   6   1      229.48      233.28      3.45 o
   2   6   1       41.22       36.25      0.66 o
   4   6   1      117.57       99.25      1.81 o
   6   6   1       30.61       28.73      0.66 o
   8   6   1        5.83        7.25      0.24 o
  -7   7   1       16.65       15.38      0.58 o
  -5   7   1       13.95       13.69      0.52 o
  -3   7   1       89.93       86.74      1.62 o
  -1   7   1      124.29      124.67      2.23 o
   1   7   1       13.88       13.80      0.34 o
   3   7   1       20.78       18.13      0.88 o
   5   7   1       35.39       37.59      0.84 o
   7   7   1       34.80       37.34      0.85 o
  -4   8   1        0.45        0.44      0.14 o
  -2   8   1       18.48       18.48      0.64 o
   0   8   1       57.58       61.04      1.90 o
   2   8   1       59.80       60.14      1.22 o
   4   8   1        1.67        1.87      0.17 o
  -1   9   1        1.37        1.82      0.28 o
 -10   0   2        0.18        0.27      0.08 o
  -8   0   2      617.22      616.76     17.21 o
  -6   0   2       79.66       76.12      1.72 o
  -4   0   2     1642.39     1695.71     48.10 o
  -2   0   2     2165.40     2195.17     43.00 o
   0   0   2       68.14       67.42      1.16 o
   2   0   2       10.75       11.07      0.26 o
   4   0   2      387.56      376.18      6.20 o
   6   0   2        0.11        0.28      0.07 o
   8   0   2      158.37      150.95      3.91 o
  10   0   2        2.27        2.06      0.18 o
 -13   1   2        8.86        9.70      0.59 o
 -11   1   2       28.23       28.55      0.64 o
  -9   1   2      101.26       97.90      1.73 o
  -7   1   2      191.95      210.94      3.04 o
  -5   1   2      292.62      306.76      3.57 o
  -3   1   2       74.04       69.54      0.94 o
  -1   1   2      350.92      343.52      3.99 o
   1   1   2      120.69      131.71      1.57 o
   3   1   2      100.04      104.41      1.27 o
   5   1   2       50.15       49.25      0.65 o
   7   1   2      126.45      120.60      1.50 o
   9   1   2       31.40       30.93      0.53 o
  11   1   2       18.36       18.57      0.61 o
 -12   2   2       23.86       23.65      0.59 o
 -10   2   2       98.08      102.93      1.84 o
  -8   2   2      309.96      316.01      4.56 o
  -6   2   2       16.86       13.54      0.29 o
  -4   2   2      221.36      236.36      2.77 o
  -2   2   2       62.78       70.01      0.95 o
   0   2   2      469.65      507.91      5.88 o
   2   2   2       41.52       43.47      0.59 o
   4   2   2      106.22       99.92      1.23 o
   6   2   2      131.16      133.80      1.64 o
   8   2   2       49.56       50.45      0.81 o
  10   2   2        4.79        5.68      0.38 o
 -11   3   2       54.09       51.80      1.28 o
  -9   3   2      127.39      127.16      1.94 o
  -7   3   2       36.21       36.15      0.73 o
  -5   3   2      135.98      146.62      2.16 o
  -3   3   2       32.23       31.95      0.43 o
  -1   3   2      112.52      116.00      1.40 o
   1   3   2     1339.00     1537.67     17.69 o
   3   3   2      155.43      166.50      2.09 o
   5   3   2      228.23      233.35      2.78 o
   7   3   2      129.31      126.47      1.93 o
   9   3   2       24.96       25.45      0.53 o
 -12   4   2       26.00       27.54      1.14 o
 -10   4   2       21.79       22.02      0.91 o
  -8   4   2       77.65       74.60      1.21 o
  -6   4   2       39.31       37.07      0.65 o
  -4   4   2      286.33      295.54      4.25 o
  -2   4   2       17.45       17.36      0.27 o
   0   4   2      163.89      160.42      1.91 o
   2   4   2        6.88        7.15      0.18 o
   4   4   2      179.78      176.60      2.34 o
   6   4   2       39.56       37.49      0.67 o
   8   4   2       17.12       16.25      0.39 o
  10   4   2        0.65        1.10      0.29 o
 -11   5   2       16.47       15.85      0.47 o
  -9   5   2       73.85       73.93      1.44 o
  -7   5   2       63.35       57.85      1.14 o
  -5   5   2        1.56        1.67      0.13 o
  -3   5   2       73.14       71.49      1.65 o
  -1   5   2       62.03       63.91      1.03 o
   1   5   2        7.35        7.51      0.20 o
   3   5   2       10.28       12.34      0.26 o
   5   5   2       30.68       29.80      0.57 o
   7   5   2       81.00       81.71      1.33 o
   9   5   2       16.15       18.20      0.61 o
  -8   6   2      169.98      171.75      3.78 o
  -6   6   2       54.87       55.76      1.41 o
  -4   6   2      155.64      144.32      3.17 o
  -2   6   2      274.76      266.28      5.60 o
   0   6   2       37.38       35.09      0.75 o
   2   6   2        1.31        1.12      0.10 o
   4   6   2       27.43       31.81      0.98 o
   6   6   2        7.99        9.83      0.31 o
   8   6   2       60.72       64.30      1.55 o
  -7   7   2       42.30       43.64      1.21 o
  -5   7   2       42.66       45.25      1.21 o
  -3   7   2        4.93        5.37      0.37 o
  -1   7   2        6.08        5.54      0.32 o
   1   7   2       26.75       26.26      1.10 o
   3   7   2       23.88       23.83      0.59 o
   5   7   2        0.86        1.11      0.15 o
  -4   8   2        5.50        5.33      0.48 o
  -2   8   2        0.75        0.77      0.17 o
   0   8   2       15.21       15.89      1.04 o
   2   8   2       29.09       28.91      0.86 o
 -12   0   3      120.74      128.01      4.03 o
 -10   0   3       85.68       83.62      2.72 o
  -8   0   3     1065.51     1127.95     31.55 o
  -6   0   3      164.11      155.71      3.28 o
  -4   0   3      826.10      880.60     22.86 o
  -2   0   3      195.64      229.24      3.81 o
   0   0   3      515.64      492.46     12.13 o
   2   0   3       57.53       54.36      1.00 o
   4   0   3       13.68       16.08      0.60 o
   6   0   3       53.77       52.85      1.03 o
   8   0   3      138.54      136.91      2.43 o
 -11   1   3       29.36       28.12      0.82 o
  -9   1   3       10.81       10.77      0.41 o
  -7   1   3       80.70       80.94      1.47 o
  -5   1   3       50.07       54.38      0.77 o
  -3   1   3      375.18      422.36      5.40 o
  -1   1   3      168.83      175.11      2.08 o
   1   1   3       78.99       72.04      1.41 o
   3   1   3       69.33       63.98      0.83 o
   5   1   3        7.32        6.84      0.16 o
   7   1   3       15.69       15.76      0.57 o
   9   1   3        0.47        0.84      0.09 o
 -12   2   3       46.84       47.89      1.75 o
 -10   2   3        1.84        1.77      0.17 o
  -8   2   3      113.33      108.82      1.67 o
  -6   2   3        0.68        0.60      0.07 o
  -4   2   3      451.42      452.59      8.96 o
  -2   2   3      296.17      294.61      3.80 o
   0   2   3      205.05      206.32      2.62 o
   2   2   3       10.29        9.17      0.20 o
   4   2   3       54.54       57.82      0.77 o
   6   2   3       10.92       10.56      0.22 o
   8   2   3        7.24        7.69      0.22 o
 -11   3   3       10.78       10.62      0.50 o
  -9   3   3       17.68       18.26      0.41 o
  -7   3   3      170.18      161.51      2.42 o
  -5   3   3      182.89      171.17      2.53 o
  -3   3   3       75.20       74.49      1.91 o
  -1   3   3      372.66      392.30      6.87 o
   1   3   3        6.66        7.14      0.16 o
   3   3   3      244.90      235.01      3.08 o
   5   3   3       93.71       89.71      1.27 o
   7   3   3        1.16        1.64      0.12 o
   9   3   3        0.54        0.93      0.24 o
 -10   4   3        2.93        3.60      0.22 o
  -8   4   3      104.84      105.43      1.93 o
  -6   4   3        6.33        6.61      0.21 o
  -4   4   3      109.71      111.52      1.70 o
  -2   4   3       75.38       80.25      1.13 o
   0   4   3      244.39      250.75      3.69 o
   2   4   3       22.36       21.17      0.38 o
   4   4   3       30.49       27.03      0.47 o
   6   4   3        3.64        3.73      0.17 o
   8   4   3       15.95       16.33      0.40 o
  -9   5   3       33.61       34.79      0.80 o
  -7   5   3       75.55       74.57      1.43 o
  -5   5   3        8.90        9.53      0.39 o
  -3   5   3      203.22      188.66      4.03 o
  -1   5   3       83.87       80.21      1.29 o
   1   5   3        4.13        3.84      0.17 o
   3   5   3        5.06        6.86      0.22 o
   5   5   3        2.04        2.49      0.17 o
   7   5   3       13.14       14.87      0.38 o
  -8   6   3      259.82      285.68      6.08 o
  -6   6   3       34.60       33.54      1.50 o
  -4   6   3      150.39      148.92      3.29 o
  -2   6   3       45.14       40.26      1.07 o
   0   6   3       34.77       32.09      0.73 o
   2   6   3        4.63        3.26      0.19 o
   4   6   3        8.22        9.05      0.33 o
   6   6   3       23.28       25.81      1.08 o
  -7   7   3       13.21       13.03      0.75 o
  -5   7   3       15.21       14.38      0.72 o
  -3   7   3        6.17        5.01      0.69 o
  -1   7   3        4.03        3.90      0.27 o
   1   7   3       21.74       22.52      0.58 o
   3   7   3       18.43       19.05      0.66 o
  -2   8   3       34.62       37.65      1.56 o
   0   8   3       11.01       11.50      0.70 o
   2   8   3        0.03        0.18      0.24 o
 -10   0   4       38.24       37.18      1.44 o
  -8   0   4       42.64       41.88      1.53 o
  -6   0   4        4.60        6.57      0.47 o
  -4   0   4      115.41      131.46      2.84 o
  -2   0   4       97.42      108.27      2.87 o
   0   0   4      105.87      105.13      2.32 o
   2   0   4       24.09       23.99      0.53 o
   4   0   4       21.20       20.75      0.50 o
   6   0   4       39.40       40.30      1.06 o
   8   0   4        0.05        0.13      0.09 o
 -11   1   4       30.38       32.83      0.95 o
  -9   1   4       81.94       82.46      1.91 o
  -7   1   4       93.50       88.57      1.79 o
  -5   1   4       86.99       79.50      1.38 o
  -3   1   4       57.32       57.04      0.95 o
  -1   1   4      116.81      120.38      1.64 o
   1   1   4       20.95       19.20      0.35 o
   3   1   4       73.62       70.27      1.03 o
   5   1   4       37.88       37.43      0.56 o
   7   1   4       23.85       24.55      0.42 o
 -12   2   4        6.58        6.38      0.50 o
 -10   2   4        0.89        1.37      0.19 o
  -8   2   4       26.15       22.76      0.56 o
  -6   2   4      112.75      110.25      1.99 o
  -4   2   4       16.67       15.16      0.34 o
  -2   2   4       74.95       74.61      1.06 o
   0   2   4       10.27       12.67      0.27 o
   2   2   4       67.49       63.65      0.94 o
   4   2   4       47.36       48.49      0.69 o
   6   2   4        0.19        0.37      0.07 o
   8   2   4        0.56        0.57      0.22 o
 -11   3   4       23.71       24.28      0.78 o
  -9   3   4       12.21       12.46      0.39 o
  -7   3   4      143.17      137.00      2.44 o
  -5   3   4       91.78       88.89      1.64 o
  -3   3   4      344.55      356.59      4.63 o
  -1   3   4      623.71      670.02      8.58 o
   1   3   4       11.41        9.96      0.24 o
   3   3   4      143.02      134.53      2.09 o
   5   3   4        1.89        1.55      0.17 o
   7   3   4       15.03       13.93      0.42 o
 -10   4   4        6.26        8.33      0.59 o
  -8   4   4       16.63       16.44      0.58 o
  -6   4   4       23.96       22.96      0.48 o
  -4   4   4        2.84        2.47      0.23 o
  -2   4   4       21.14       19.68      0.37 o
   0   4   4        8.37        9.03      0.65 o
   2   4   4       24.79       22.68      0.69 o
   4   4   4       13.46       11.16      0.31 o
   6   4   4        0.80        1.30      0.15 o
  -9   5   4       26.38       27.25      0.88 o
  -7   5   4       77.38       74.48      1.80 o
  -5   5   4       44.45       43.83      1.15 o
  -3   5   4       24.12       22.11      0.78 o
  -1   5   4       27.28       27.57      0.56 o
   1   5   4        8.20        8.59      0.26 o
   3   5   4       40.80       39.85      0.76 o
   5   5   4       14.47       17.14      0.59 o
  -8   6   4       22.75       25.90      1.15 o
  -6   6   4       14.14       13.41      0.68 o
  -4   6   4       32.82       32.18      1.37 o
  -2   6   4       19.51       17.92      0.90 o
   0   6   4       27.07       28.77      0.70 o
   2   6   4       15.80       18.36      0.52 o
   4   6   4       17.45       18.30      0.87 o
  -5   7   4        5.17        6.03      0.49 o
  -3   7   4       24.07       23.92      1.09 o
  -1   7   4       29.07       29.91      0.91 o
   1   7   4        4.36        4.67      0.31 o
 -10   0   5       81.58       84.97      2.89 o
  -8   0   5        0.96        1.65      0.28 o
  -6   0   5        0.08        0.24      0.10 o
  -4   0   5       64.28       54.31      1.34 o
  -2   0   5        0.00       -0.06      0.08 o
   0   0   5      123.37      116.30      3.07 o
   2   0   5        0.06        0.57      0.17 o
   4   0   5      138.24      138.23      3.08 o
  -9   1   5        4.40        5.41      0.54 o
  -7   1   5        9.43        9.80      0.35 o
  -5   1   5       10.61       11.47      0.31 o
  -3   1   5        4.40        4.74      0.27 o
  -1   1   5       42.14       40.14      0.75 o
   1   1   5       30.60       30.21      0.61 o
   3   1   5        6.24        5.83      0.22 o
   5   1   5       15.75       16.72      0.42 o
 -10   2   5        1.06        0.90      0.25 o
  -8   2   5       36.64       36.11      1.01 o
  -6   2   5        7.10        6.99      0.32 o
  -4   2   5       27.28       27.23      0.56 o
  -2   2   5       67.63       66.64      1.13 o
   0   2   5       45.49       46.64      0.85 o
   2   2   5        3.69        3.76      0.18 o
   4   2   5        8.64        8.75      0.25 o
  -9   3   5       33.95       32.11      0.95 o
  -7   3   5       87.09       83.64      1.61 o
  -5   3   5        7.29        7.01      0.29 o
  -3   3   5       65.08       64.55      1.22 o
  -1   3   5       31.88       31.89      0.63 o
   1   3   5       15.14       14.35      0.37 o
   3   3   5       31.29       29.34      0.61 o
   5   3   5        8.30        9.56      0.79 o
  -8   4   5       24.45       26.08      0.67 o
  -6   4   5        0.67        0.65      0.14 o
  -4   4   5       66.12       63.25      1.31 o
  -2   4   5       24.29       22.38      0.57 o
   0   4   5       12.48       12.19      0.33 o
   2   4   5        0.08       -0.06      0.09 o
   4   4   5       14.60       14.96      0.55 o
  -5   5   5        0.74        0.54      0.21 o
  -3   5   5        4.56        5.95      0.34 o
  -1   5   5       34.68       34.93      0.77 o
   1   5   5       22.99       25.96      0.84 o
  -2   6   5        5.45        5.84      0.46 o
  -6   0   6        6.65        8.22      0.58 o
  -4   0   6        0.59        1.24      0.22 o
  -2   0   6       31.73       28.95      0.87 o
   0   0   6       48.60       50.54      1.34 o
  -5   1   6       13.51       12.90      0.55 o
  -3   1   6        4.53        3.77      0.19 o
  -1   1   6       10.15        9.92      0.32 o
   1   1   6        1.28        1.26      0.20 o
  -6   2   6        2.36        2.88      0.20 o
  -4   2   6        6.86        7.93      0.32 o
  -2   2   6        5.50        5.79      0.24 o
   0   2   6        1.70        2.99      0.46 o
  -5   3   6       68.01       66.70      1.36 o
  -3   3   6       29.72       30.09      0.74 o
  -1   3   6        0.98        1.88      0.30 o