TITL PDCR2N4O7  P21/C
CELL  7.7692  11.5738  11.8505  90.0 105.468  90.0
SPGR P 21/C
FORM 4
VIEW 0 1 0
XYZR -0.35 1.35 -0.2 1.2 -0.30 1.30
OCTA 90 10 2.1 0.1
TETR 109 10 1.7 0.36
SHAD 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
SHAD 0 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38
SHAD 0 39 40 41 42 43 44 45 46 47 48 49 50
BZRR 2.2 PD
PARA 1 1 1 1 1 1 1 3.5
END
PD 1   10.00000  10.00000  10.50000  10.50000    .04552
PD 2   10.00000  10.00000  10.00000  10.50000    .04538
CR 1     .37703    .25508    .81882  11.00000    .09797
CR 2     .70642    .25918    .72282  11.00000    .10503
N  1     .28783    .01394    .04808  11.00000  21.00000
O  1     .67330    .16381    .62224  11.00000  21.00000
O  2     .34094    .09991   -.19071  11.00000  21.00000
Q  1    -.0035   .0052   .3308  1.0000    0        .00
Q  3     .6244   .2477   .8202  1.0000    0        .00
Q  5     .0156   .0130   .1751  1.0000    0        .00
Q  7     .2663   .0010   .5500  1.0000    0        .00
Q  9     .3315   .2370   .4402  1.0000    0        .00
Q 10     .6558   .2326   .5519  1.0000    0        .00
Q 11     .3175   .2418   .1872  1.0000    0        .00
Q 12     .9192   .2334   .7679  1.0000    0        .00
Q 13     .9692   .1901   .7390  1.0000    0        .00
Q 14     .4298   .1460   .8561  1.0000    1        .00


 DISTANCES TO ATOM (   9) PD 1

   NO     NAME          DIST.
 -----------------------------
 ( 181)   Q   7        1.99445
 (  45)   Q   7        1.99445
 ( 151)   Q   1        1.99893
 ( 145)   Q   1        1.99893

 DISTANCES TO ATOM (  11) PD 2

   NO     NAME          DIST.
 -----------------------------
 ( 167)   Q   5        2.05156
 (  41)   Q   5        2.05156
 ( 109)   N   1        2.16141
 (  21)   N   1        2.16141

 DISTANCES TO ATOM (  13) CR 1

   NO     NAME          DIST.
 -----------------------------
 (  69)   Q  14        1.36399
 (  60)   Q  11        1.50442
 (  52)   Q   9        1.57288
 (  29)   O   2        1.81653
 (  37)   Q   3        1.91947
 ( 202)   Q  10        3.02481
 (  17)   CR  2        3.06568
 ( 224)   Q  13        3.14661
 ( 212)   Q  12        3.45460

 DISTANCES TO ATOM (  17) CR 2

   NO     NAME          DIST.
 -----------------------------
 (  37)   Q   3        1.46550
 (  25)   O   1        1.59426
 (  61)   Q  12        1.62364
 (  53)   Q  10        1.98167
 (  65)   Q  13        2.15297
 (  60)   Q  11        2.93735
 (  13)   CR  1        3.06568
 (  69)   Q  14        3.26187

 DISTANCES TO ATOM (  21) N  1

   NO     NAME          DIST.
 -----------------------------
 (  11)   PD  2        2.16141
 ( 246)   Q  14        2.86356
 (  41)   Q   5        2.90470
 ( 167)   Q   5        3.05350
 (  57)   Q  11        3.08599
 ( 129)   O   2        3.12902
 ( 243)   Q  14        3.17287
 ( 192)   Q   9        3.20781
 ( 141)   O   2        3.21112

 DISTANCES TO ATOM (  25) O  1

   NO     NAME          DIST.
 -----------------------------
 (  53)   Q  10        1.13434
 (  17)   CR  2        1.59426
 (  61)   Q  12        2.34927
 (  65)   Q  13        2.36546
 (  37)   Q   3        2.65816
 ( 183)   Q   7        2.92161
 (  49)   Q   9        3.06063
 ( 152)   Q   1        3.15526
 (  60)   Q  11        3.24998

 DISTANCES TO ATOM (  29) O  2

   NO     NAME          DIST.
 -----------------------------
 (  69)   Q  14         .92984
 (  13)   CR  1        1.81653
 (  60)   Q  11        2.31132
 (  52)   Q   9        2.45676
 (  37)   Q   3        2.76416
 ( 151)   Q   1        2.96437
 ( 224)   Q  13        2.97346
 ( 168)   Q   5        3.11261
 ( 101)   N   1        3.12902
 (  45)   Q   7        3.18401
 ( 114)   N   1        3.21112

 DISTANCES TO ATOM (  33) Q  1

   NO     NAME          DIST.
 -----------------------------
 ( 162)   Q   5        1.89227
 (  74)   PD  1        1.99893
 ( 236)   Q  13        2.44582
 ( 183)   Q   7        2.77627
 ( 176)   Q   7        2.87045
 ( 141)   O   2        2.96437
 (  64)   Q  12        3.13536
 ( 124)   O   1        3.15526

 DISTANCES TO ATOM (  37) Q  3

   NO     NAME          DIST.
 -----------------------------
 (  17)   CR  2        1.46550
 (  13)   CR  1        1.91947
 (  69)   Q  14        2.04825
 (  60)   Q  11        2.48588
 (  61)   Q  12        2.53267
 (  25)   O   1        2.65816
 ( 202)   Q  10        2.70063
 (  29)   O   2        2.76416
 (  52)   Q   9        2.99300
 (  65)   Q  13        3.14982
 (  53)   Q  10        3.25775
 (  46)   Q   7        3.31435
 ( 114)   N   1        3.39170

 DISTANCES TO ATOM (  41) Q  5

   NO     NAME          DIST.
 -----------------------------
 ( 145)   Q   1        1.89227
 (  11)   PD  2        2.05156
 ( 233)   Q  13        2.55178
 (  21)   N   1        2.90470
 ( 109)   N   1        3.05350
 ( 137)   O   2        3.11261
 ( 220)   Q  12        3.29007

 DISTANCES TO ATOM (  45) Q  7

   NO     NAME          DIST.
 -----------------------------
 (   9)   PD  1        1.99445
 ( 151)   Q   1        2.77626
 ( 145)   Q   1        2.87045
 ( 123)   O   1        2.92161
 (  49)   Q   9        3.12440
 (  29)   O   2        3.18401
 (  60)   Q  11        3.36422

 DISTANCES TO ATOM (  49) Q  9

   NO     NAME          DIST.
 -----------------------------
 (  16)   CR  1        1.57288
 (  72)   Q  14        1.95351
 (  32)   O   2        2.45676
 (  53)   Q  10        2.51475
 (  60)   Q  11        2.96810
 (  57)   Q  11        2.97154
 (  40)   Q   3        2.99300
 (  25)   O   1        3.06063
 (  45)   Q   7        3.12440
 (  24)   N   1        3.20782
 ( 240)   Q  13        3.27720
 ( 220)   Q  12        3.32544

 DISTANCES TO ATOM (  53) Q 10

   NO     NAME          DIST.
 -----------------------------
 (  25)   O   1        1.13434
 (  17)   CR  2        1.98167
 (  49)   Q   9        2.51475
 (  40)   Q   3        2.70063
 (  61)   Q  12        2.81885
 (  65)   Q  13        2.86478
 (  72)   Q  14        2.87540
 (  16)   CR  1        3.02481
 ( 183)   Q   7        3.08610
 (  37)   Q   3        3.25775
 (  60)   Q  11        3.43722

 DISTANCES TO ATOM (  57) Q 11

   NO     NAME          DIST.
 -----------------------------
 (  16)   CR  1        1.50442
 (  32)   O   2        2.31132
 (  72)   Q  14        2.34995
 (  40)   Q   3        2.48588
 (  20)   CR  2        2.93735
 ( 192)   Q   9        2.96810
 (  49)   Q   9        2.97154
 ( 240)   Q  13        3.03423
 (  21)   N   1        3.08599
 (  28)   O   1        3.24998
 (  48)   Q   7        3.36422
 (  56)   Q  10        3.43722
 ( 220)   Q  12        3.48586

 DISTANCES TO ATOM (  61) Q 12

   NO     NAME          DIST.
 -----------------------------
 (  65)   Q  13         .76831
 (  17)   CR  2        1.62364
 (  25)   O   1        2.34927
 (  37)   Q   3        2.53267
 (  53)   Q  10        2.81885
 ( 172)   Q   5        2.94330
 (  36)   Q   1        3.13536
 ( 152)   Q   1        3.13553
 ( 174)   Q   5        3.29007
 ( 194)   Q   9        3.32544
 ( 210)   Q  11        3.48586

 DISTANCES TO ATOM (  65) Q 13

   NO     NAME          DIST.
 -----------------------------
 (  61)   Q  12         .76831
 (  17)   CR  2        2.15297
 (  25)   O   1        2.36546
 ( 152)   Q   1        2.44582
 ( 172)   Q   5        2.55178
 (  53)   Q  10        2.86478
 ( 133)   O   2        2.97346
 ( 210)   Q  11        3.03423
 (  37)   Q   3        3.14982
 ( 194)   Q   9        3.27720

 DISTANCES TO ATOM (  69) Q 14

   NO     NAME          DIST.
 -----------------------------
 (  29)   O   2         .92984
 (  13)   CR  1        1.36399
 (  52)   Q   9        1.95351
 (  37)   Q   3        2.04825
 (  60)   Q  11        2.34995
 ( 114)   N   1        2.86356
 ( 202)   Q  10        2.87540
 ( 101)   N   1        3.17287
 (  17)   CR  2        3.26187