# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_I 
_shelx_title ' wa177 in Cmcm' 
_shelx_refln_list_code          4 
_shelx_F_calc_maximum      114.83 
_exptl_crystal_F_000       240.00 
_reflns_d_resolution_high  0.7290 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 'x, -y, -z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, -y+1/2, z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, y, -z-1/2' 
 '-x, y, z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, y+1/2, -z-1/2' 
 '-x+1/2, y+1/2, z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a     7.6259 
_cell_length_b     7.7107 
_cell_length_c     7.6592 
_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     1414.69     1338.64     54.80 o 
   4   0   0    13186.62    12729.47     87.16 o 
   6   0   0      627.19      612.63      6.03 o 
   8   0   0     2473.65     2465.86     56.33 o 
  10   0   0      132.15      141.77     23.26 o 
   3   1   0      397.50      360.99      3.61 o 
   5   1   0      598.98      554.36     13.58 o 
   7   1   0      537.33      528.40     10.66 o 
   9   1   0      469.99      488.65     22.64 o 
   0   2   0     2333.64     2450.21     23.27 o 
   4   2   0     1483.46     1303.52     19.07 o 
   6   2   0     3723.55     3663.98     73.45 o 
   8   2   0      410.89      434.08     11.81 o 
  10   2   0      764.07      730.05     82.31 o 
   1   3   0     1222.76     1123.88     15.14 o 
   3   3   0       12.90       13.43      2.19 o 
   5   3   0      866.06      828.33     20.02 o 
   7   3   0      156.48      164.54      5.16 o 
   9   3   0      509.57      505.68     25.44 o 
   0   4   0    10279.50     9615.00    142.20 o 
   2   4   0      552.63      522.14     10.01 o 
   4   4   0     4785.82     4652.50    106.94 o 
   6   4   0      318.89      310.88      7.64 o 
   8   4   0     1214.65     1238.83     40.44 o 
   1   5   0       86.97       85.56      1.82 o 
   3   5   0      284.50      296.16      4.56 o 
   5   5   0       51.19       51.27      1.93 o 
   7   5   0      291.08      299.18      6.22 o 
   9   5   0       84.77       81.33      3.79 o 
   0   6   0      578.03      585.24     16.96 o 
   2   6   0     1611.27     1656.98     22.46 o 
   4   6   0      353.02      360.31      3.47 o 
   6   6   0      745.89      767.24     24.84 o 
   8   6   0       92.51       91.84      4.32 o 
   1   7   0      235.32      242.53      2.84 o 
   3   7   0       48.76       49.70      1.81 o 
   5   7   0      210.73      217.26      6.89 o 
   7   7   0        0.24       -0.06      2.16 o 
   0   8   0      528.83      542.08      4.19 o 
   2   8   0       20.93       21.90      1.79 o 
   4   8   0      385.40      377.70     21.57 o 
   6   8   0        8.34        6.16      2.02 o 
   1   9   0       13.33       13.70      1.84 o 
   3   9   0       24.48       24.76      2.08 o 
   5   9   0        3.99        3.58      2.07 o 
   0  10   0        0.00        1.06      2.56 o 
   2  10   0       16.73       12.39      1.93 o 
   1   1   1       10.17        2.84      2.13 o 
   3   1   1        1.03       -0.12      1.52 o 
   5   1   1       50.78       48.82      1.45 o 
   7   1   1        4.27        3.92      1.53 o 
   9   1   1       14.87       15.16      1.70 o 
   0   2   1      842.59      796.35     10.14 o 
   2   2   1      941.36      904.21     11.69 o 
   4   2   1      247.85      231.11      3.21 o 
   6   2   1      251.10      247.29      2.25 o 
   8   2   1       70.25       66.61      1.58 o 
  10   2   1       39.03       35.05      2.88 o 
   3   3   1       64.91       60.41      1.48 o 
   5   3   1       70.99       67.51      1.40 o 
   7   3   1      101.17       98.31      1.46 o 
   9   3   1       82.36       79.56      2.48 o 
   0   4   1     2032.87     1916.67     23.29 o 
   2   4   1     1172.34     1111.52      7.11 o 
   4   4   1     1159.17     1139.78     17.16 o 
   6   4   1      415.20      404.43      5.79 o 
   8   4   1      282.20      293.73      5.97 o 
   1   5   1        0.34        2.66      1.26 o 
   3   5   1      118.11      114.76      1.52 o 
   5   5   1      106.64      107.21      1.74 o 
   7   5   1      190.46      200.32      3.28 o 
   9   5   1      131.50      124.65      4.99 o 
   0   6   1     1568.28     1514.37     19.21 o 
   2   6   1     1634.37     1665.25     16.06 o 
   4   6   1      973.33     1017.79      9.68 o 
   6   6   1      697.94      708.42      9.72 o 
   8   6   1      306.53      301.11      8.84 o 
   1   7   1       31.76       31.59      1.16 o 
   3   7   1       33.89       34.71      1.28 o 
   5   7   1      177.06      186.04      3.35 o 
   7   7   1      136.39      134.50      3.44 o 
   0   8   1     1215.20     1267.76     14.45 o 
   2   8   1     1157.19     1186.02     13.24 o 
   4   8   1      830.08      818.80     27.99 o 
   6   8   1      526.15      516.05     21.33 o 
   1   9   1        0.81        1.33      1.22 o 
   3   9   1       61.60       57.04      3.00 o 
   5   9   1       68.45       53.13      3.50 o 
   0  10   1      726.56      628.84     35.29 o 
   2  10   1      583.85      480.28     27.30 o 
   4   0   2     1542.92     1427.36     22.35 o 
   6   0   2     4308.58     4179.28     40.58 o 
   8   0   2      424.78      400.87     21.91 o 
  10   0   2      872.36      752.18     43.84 o 
   1   1   2       19.60       17.36      1.81 o 
   3   1   2      511.17      495.10      7.47 o 
   5   1   2      335.46      314.24      3.99 o 
   7   1   2      608.74      610.91      9.64 o 
   9   1   2      420.04      391.46      4.29 o 
   2   2   2     2581.42     2530.14     34.89 o 
   4   2   2     6080.72     6054.18     75.81 o 
   6   2   2     1010.86     1006.03     13.62 o 
   8   2   2     1511.92     1539.27     26.47 o 
  10   2   2      158.94      164.37     12.36 o 
   1   3   2       64.47       56.83      1.41 o 
   3   3   2      475.31      468.28      5.07 o 
   5   3   2      165.81      169.98      2.09 o 
   7   3   2      510.37      512.83      9.25 o 
   9   3   2      219.37      219.30      7.11 o 
   0   4   2      558.17      558.43      9.08 o 
   2   4   2     6969.98     6752.48     54.82 o 
   4   4   2      437.08      432.15      5.15 o 
   6   4   2     2321.36     2456.66     23.83 o 
   8   4   2      160.71      163.83      2.76 o 
   1   5   2       43.17       44.99      1.21 o 
   3   5   2       47.95       44.10      1.25 o 
   5   5   2      162.38      168.69      2.57 o 
   7   5   2      123.06      128.86      2.22 o 
   9   5   2      195.09      183.10     10.11 o 
   0   6   2     2047.82     2054.23     29.08 o 
   2   6   2      301.73      309.22      3.36 o 
   4   6   2     1319.71     1367.77     17.43 o 
   6   6   2      143.19      140.36      2.68 o 
   8   6   2      427.62      418.18     14.34 o 
   1   7   2       92.00       90.71      1.25 o 
   3   7   2      181.54      189.18      2.82 o 
   5   7   2        1.91        0.76      1.35 o 
   7   7   2      144.72      144.89      4.09 o 
   0   8   2        1.52        3.45      1.69 o 
   2   8   2      610.75      627.88      7.68 o 
   4   8   2        1.67        2.41      1.28 o 
   6   8   2      281.42      266.83     10.88 o 
   1   9   2       30.23       30.17      1.29 o 
   3   9   2       13.52       12.94      1.31 o 
   5   9   2       33.07       28.12      1.91 o 
   0  10   2       26.94       24.29      2.30 o 
   2  10   2        1.87        1.98      1.35 o 
   1   1   3      274.00      254.61      2.46 o 
   3   1   3       27.58       24.85      1.44 o 
   5   1   3       49.48       44.98      1.36 o 
   7   1   3        0.58        1.34      1.42 o 
   9   1   3       24.93       22.29      1.80 o 
   0   2   3      274.69      294.03      4.19 o 
   2   2   3      758.80      747.42      8.50 o 
   4   2   3      223.04      223.14      2.78 o 
   6   2   3      193.22      194.18      2.00 o 
   8   2   3       62.17       60.66      1.55 o 
   1   3   3       21.15       16.67      1.23 o 
   3   3   3      107.39      109.81      1.32 o 
   5   3   3       40.60       41.28      1.26 o 
   7   3   3      115.02      118.33      1.56 o 
   9   3   3       53.78       54.11      2.26 o 
   0   4   3     1979.79     1901.58     17.53 o 
   2   4   3      769.20      760.44      6.27 o 
   4   4   3      935.19      929.72     15.59 o 
   6   4   3      381.40      405.48      3.85 o 
   8   4   3      254.35      265.40      5.90 o 
   1   5   3       13.19       13.47      1.19 o 
   3   5   3       53.04       54.09      1.21 o 
   5   5   3      137.02      141.93      1.37 o 
   7   5   3      131.44      137.92      2.64 o 
   0   6   3     1178.21     1180.14     22.10 o 
   2   6   3     1480.56     1527.93     13.58 o 
   4   6   3      859.15      881.82      7.64 o 
   6   6   3      607.69      638.95     11.38 o 
   8   6   3      265.09      256.70      8.56 o 
   1   7   3       16.95       18.31      1.18 o 
   3   7   3       48.78       50.93      1.25 o 
   5   7   3      121.05      124.50      1.77 o 
   7   7   3      145.71      139.28      6.61 o 
   0   8   3     1146.62     1171.55     37.78 o 
   2   8   3      959.57      973.11     18.14 o 
   4   8   3      762.85      766.82     16.15 o 
   6   8   3      447.66      394.74     20.67 o 
   1   9   3        3.68        3.61      1.33 o 
   3   9   3       37.51       34.74      1.38 o 
   0  10   3      623.46      534.60     49.29 o 
   2   0   4      926.05      958.54     12.60 o 
   4   0   4     7557.22     7934.41    126.90 o 
   6   0   4      505.87      516.77     10.18 o 
   8   0   4     1847.83     1928.32     66.00 o 
   1   1   4       31.53       33.85      1.50 o 
   3   1   4      203.11      205.51      2.59 o 
   5   1   4      377.57      390.16      5.92 o 
   7   1   4      425.18      431.75      6.20 o 
   9   1   4      362.74      352.16      9.44 o 
   0   2   4     1600.96     1694.58     23.73 o 
   2   2   4     7894.75     8156.78     73.01 o 
   4   2   4     1045.14     1072.46     12.66 o 
   6   2   4     2726.35     2823.31     43.02 o 
   8   2   4      326.11      335.83      5.22 o 
   1   3   4      424.47      426.91      6.75 o 
   3   3   4        3.06        3.41      1.26 o 
   5   3   4      631.57      657.58      8.73 o 
   7   3   4      124.79      128.97      1.88 o 
   9   3   4      388.86      385.37     14.30 o 
   0   4   4     5343.34     5384.62     66.69 o 
   2   4   4      517.83      520.62      6.95 o 
   4   4   4     3151.86     3225.72     37.36 o 
   6   4   4      278.21      292.86      3.20 o 
   8   4   4      922.60      978.46     21.14 o 
   1   5   4       22.17       23.58      1.18 o 
   3   5   4      192.06      198.98      2.92 o 
   5   5   4       31.90       32.30      1.28 o 
   7   5   4      235.80      246.51      4.99 o 
   0   6   4      441.99      453.69      4.79 o 
   2   6   4     1152.16     1206.20     11.10 o 
   4   6   4      286.77      296.42      3.01 o 
   6   6   4      572.46      600.61     10.31 o 
   1   7   4      136.08      144.12      2.09 o 
   3   7   4       28.37       27.56      1.26 o 
   5   7   4      159.00      160.63      2.47 o 
   0   8   4      399.16      401.76     16.55 o 
   2   8   4       19.74       18.54      1.36 o 
   4   8   4      282.52      276.78      7.15 o 
   1   9   4       11.25       12.30      1.40 o 
   3   9   4       21.01       20.01      1.46 o 
   1   1   5        2.51        3.76      1.26 o 
   3   1   5        4.20        4.48      1.21 o 
   5   1   5       10.37       10.63      1.28 o 
   7   1   5       11.52        9.98      1.43 o 
   9   1   5        3.81        4.27      1.85 o 
   0   2   5      284.28      305.83      3.42 o 
   2   2   5      377.06      383.98      3.39 o 
   4   2   5      142.19      144.26      1.40 o 
   6   2   5      157.23      169.07      1.86 o 
   8   2   5       50.85       48.71      1.60 o 
   1   3   5       24.89       24.06      1.26 o 
   3   3   5       12.39       12.91      1.24 o 
   5   3   5       72.90       75.80      1.30 o 
   7   3   5       47.42       48.49      1.43 o 
   0   4   5      973.05      976.06     10.70 o 
   2   4   5      684.22      695.85      7.87 o 
   4   4   5      685.38      707.38      8.27 o 
   6   4   5      296.38      304.35      4.16 o 
   8   4   5      185.03      189.96      7.40 o 
   1   5   5        2.62        2.37      1.21 o 
   3   5   5      109.16      108.61      1.29 o 
   5   5   5       48.52       48.16      1.38 o 
   7   5   5      159.70      164.48      4.42 o 
   0   6   5     1046.04     1086.49     16.56 o 
   2   6   5     1022.53     1040.56     10.52 o 
   4   6   5      678.01      704.18     11.75 o 
   6   6   5      465.17      460.12     10.36 o 
   1   7   5       31.36       33.33      1.25 o 
   3   7   5       14.47       15.13      1.34 o 
   5   7   5      143.53      148.22      4.03 o 
   0   8   5      790.37      768.39     46.96 o 
   2   8   5      829.36      813.15     31.68 o 
   4   8   5      547.42      515.25     29.13 o 
   1   9   5        0.05        1.37      1.49 o 
   0   0   6     1516.63     1625.54     11.42 o 
   2   0   6     5312.66     5528.31     36.19 o 
   4   0   6      944.52      949.92     15.19 o 
   6   0   6     2306.33     2434.73     25.16 o 
   8   0   6      280.24      278.89     14.62 o 
   1   1   6        0.43        0.83      1.28 o 
   3   1   6      199.94      212.35      1.30 o 
   5   1   6      209.23      212.22      2.94 o 
   7   1   6      337.95      351.89      4.85 o 
   0   2   6     4149.74     4389.13     61.96 o 
   2   2   6     1455.03     1537.63     13.52 o 
   4   2   6     2775.40     2912.29     16.34 o 
   6   2   6      603.80      624.96     11.04 o 
   8   2   6      920.65      919.73     28.62 o 
   1   3   6        0.31        0.89      1.18 o 
   3   3   6      184.00      187.69      2.42 o 
   5   3   6       95.08       96.06      1.33 o 
   7   3   6      303.43      315.43      6.40 o 
   0   4   6      499.45      534.56      7.12 o 
   2   4   6     2858.48     2935.81     30.69 o 
   4   4   6      352.77      369.78      3.62 o 
   6   4   6     1280.32     1321.77     21.82 o 
   1   5   6        9.24        8.35      1.17 o 
   3   5   6       25.21       24.72      1.23 o 
   5   5   6      116.63      118.94      2.70 o 
   7   5   6       64.96       57.21      3.42 o 
   0   6   6     1089.61     1128.14     30.58 o 
   2   6   6      204.16      203.45      4.11 o 
   4   6   6      745.94      743.81     15.25 o 
   6   6   6       91.40       83.31      3.52 o 
   1   7   6       32.35       30.82      1.27 o 
   3   7   6       91.61       90.41      3.21 o 
   5   7   6        0.69        0.71      1.47 o 
   0   8   6        3.54        3.38      1.84 o 
   2   8   6      333.95      322.88     17.15 o 
   1   1   7       68.01       74.51      1.30 o 
   3   1   7       20.95       20.44      1.14 o 
   5   1   7       45.94       43.75      1.20 o 
   7   1   7        0.49        0.86      1.45 o 
   0   2   7      129.36      125.48      2.27 o 
   2   2   7      260.83      274.61      2.34 o 
   4   2   7       98.23       97.13      1.27 o 
   6   2   7      104.69      105.52      2.16 o 
   1   3   7        9.35       10.96      1.20 o 
   3   3   7       67.00       69.53      1.24 o 
   5   3   7        9.29        7.77      1.31 o 
   7   3   7       81.06       78.91      3.08 o 
   0   4   7      769.63      796.39     20.91 o 
   2   4   7      384.52      389.67      4.29 o 
   4   4   7      486.20      494.81      8.37 o 
   6   4   7      192.91      194.23      3.66 o 
   1   5   7       16.82       18.99      1.18 o 
   3   5   7       13.89       14.21      1.32 o 
   5   5   7       96.23       96.42      2.36 o 
   0   6   7      634.44      615.81     22.97 o 
   2   6   7      756.76      771.30     20.82 o 
   4   6   7      443.24      427.90     11.76 o 
   1   7   7        2.16        2.42      1.33 o 
   3   7   7       39.87       38.44      2.02 o 
   0   0   8     3914.12     3865.35     86.54 o 
   2   0   8      652.29      646.46      9.24 o 
   4   0   8     2654.33     2643.87     33.79 o 
   6   0   8      308.41      302.11      6.03 o 
   1   1   8       10.01       10.75      1.31 o 
   3   1   8       87.26       84.39      1.17 o 
   5   1   8      155.93      157.15      1.41 o 
   0   2   8      849.54      889.97      9.54 o 
   2   2   8     2550.71     2531.01     28.88 o 
   4   2   8      553.96      543.71      7.68 o 
   6   2   8     1225.53     1098.52     45.54 o 
   1   3   8       95.29       96.94      1.49 o 
   3   3   8        1.32        1.72      1.22 o 
   5   3   8      249.03      252.42      4.68 o 
   0   4   8     1832.23     1873.26     34.39 o 
   2   4   8      353.48      357.42      4.30 o 
   4   4   8     1265.28     1255.18     20.90 o 
   1   5   8        5.87        5.51      1.28 o 
   3   5   8       84.84       84.34      1.52 o 
   0   6   8      206.77      203.26      9.46 o 
   2   6   8      536.47      524.30     15.23 o 
   1   1   9        1.01        1.27      1.21 o 
   3   1   9        8.04        7.68      1.23 o 
   5   1   9        0.01       -0.26      1.37 o 
   0   2   9       94.72       95.70      2.40 o 
   2   2   9      136.15      126.35      1.79 o 
   4   2   9       68.82       64.89      1.53 o 
   1   3   9       12.92       13.67      1.27 o 
   3   3   9        1.06        0.90      1.31 o 
   0   4   9      387.78      367.89     14.00 o 
   2   4   9      286.57      281.46      6.36 o 
   1   5   9        3.23        4.11      1.40 o 
   0   0  10      642.74      601.19      8.59 o 
   2   0  10     1626.26     1498.75     14.93 o 
   1   1  10        2.39        1.97      1.33 o 
   3   1  10       56.64       51.28      1.52 o 
   0   2  10     1387.11     1243.12     42.59 o 
   2   2  10      540.58      515.48      8.45 o 
   1   3  10        0.04        0.17      1.57 o