REFERENCE STRUCTURE =188872   A,B,C =  15.161  11.154   4.098
   ALPHA,BETA,GAMMA = 100.460  97.460  88.850    SPGR =  1 P1
  42   0 CODEN=NIXQAM   SYMOPS=    1
  40     RFAC= 2.9 ERRFLAG=0 (C-C)ESD=0
   1 O1      0.60119   0.04445   0.57181    9  17
   2 O2      0.58703   0.23376   0.96837   10
   3 O3      0.64142  -0.16242   0.48941   11  17
   4 O4      0.65449  -0.35282   0.71255   12
   5 O5      0.10148   0.33767   0.71750   13  30
   6 O6      0.08733   0.14662   0.92181   14
   7 O7      0.14147   0.54471   0.84158   16  30
   8 O8      0.15433   0.73393   1.24874   15
   9 N1      0.68012   0.08875   0.76066    1  10
  10 N2      0.66229   0.18866   0.95785    2   9  18
  11 N3      0.56046  -0.20840   0.55233    3  12
  12 N4      0.57959  -0.30570   0.66875    4  11  24
  13 N5      0.18010   0.29186   0.86526    5  14
  14 N6      0.16276   0.19376   0.95972    6  13  31
  15 N7      0.07984   0.68750   1.16348    8  16  37
  16 N8      0.06078   0.58929   0.95147    7  15
  17 C1      0.61873  -0.05899   0.33110    1   3
  18 C2      0.73869   0.24778   1.17409   10  19  23
  19 C3      0.72515   0.36215   1.35032   18  20
  20 C4      0.79613   0.42087   1.55655   19  21
  21 C5      0.87862   0.36556   1.59788   20  22
  22 C6      0.88842   0.25057   1.41707   21  23
  23 C7      0.81997   0.18973   1.20837   22  18
  24 C8      0.50247  -0.36596   0.75061   12  25  29
  25 C9      0.51614  -0.48096   0.82438   24  26
  26 C10     0.44542  -0.54092   0.90350   25  27
  27 C11     0.36370  -0.48367   0.91113   26  28
  28 C12     0.35074  -0.36802   0.84137   27  29
  29 C13     0.42198  -0.30791   0.76373   28  24
  30 C14     0.11782   0.44096   0.58597    5   7
  31 C15     0.23821   0.13425   1.11918   14  32  36
  32 C16     0.22623   0.01919   1.17748   31  33
  33 C17     0.29591  -0.04126   1.33346   32  34
  34 C18     0.37836   0.01609   1.42327   33  35
  35 C19     0.38862   0.13255   1.36525   34  36
  36 C20     0.31975   0.19190   1.21104   35  31
  37 C21     0.00251   0.74774   1.31214   15  38  42
  38 C22     0.01645   0.86191   1.49604   37  39
  39 C23    -0.05507   0.92055   1.63512   38  40
  40 C24    -0.13599   0.86483   1.58801   39  41
  41 C25    -0.14744   0.74979   1.40105   40  42
  42 C26    -0.07864   0.69035   1.26152   37  41