Data as prepared for STRUVIR from the third SHELXS86 proposition (242 hkl)

TITL Na2C2O4   P21/a  partial data delta 2-theta = 0.04
CELL 10.4222 5.2573 3.4832 90.0 93.099  90.0
SPGR P 21/A
FORM 4
VIEW 0 0 1
XYZR -0.4 1.4 -0.4 1.4 -0.55 1.55
OCTA 90 10 2.465 0.2
TETR 109 30 0.5 0.15
SHAD -1
PARA 1 1 1 1 1 1 1 3.0
CIRC 0.4 C
END 
NA 1      0.3571  0.0546  0.8101 11.000000  0.05
O  1      0.1487 -0.1356  0.6612 11.000000  0.05
C  1      0.0760  0.0565  0.6242 11.000000  0.05
O  2      0.4316 -0.2415  1.2448 11.000000  0.05

STRUVIR distance and angle results

 

 DISTANCES TO ATOM (   9) NA 1

   NO     NAME          DIST.
 -----------------------------
 (  90)   O   2        2.27853
 (  14)   O   1        2.31097
 (  46)   O   1        2.42169
 (  23)   O   2        2.42844
 (  52)   O   1        2.46166
 (  89)   O   2        2.65869
 (  17)   C   1        2.96603



 DISTANCES AND ANGLES AROUND CENTRAL ATOM CA (   9) NA 1

   ATOM 1             ATOM 2       ANGLE      A1-CA     A2-CA     A1-A2
------------------------------------------------------------------------
 (  90) O  2  -CA-  (  14)O  1     161.52222   2.27853   2.31097   4.52996
 (  90) O  2  -CA-  (  46)O  1      97.45157   2.27853   2.42169   3.53376
 (  90) O  2  -CA-  (  23)O  2      92.91566   2.27853   2.42844   3.41349
 (  90) O  2  -CA-  (  52)O  1      88.63390   2.27853   2.46166   3.31421
 (  90) O  2  -CA-  (  89)O  2      89.39645   2.27853   2.65869   3.48320
 (  90) O  2  -CA-  (  17)C  1     116.38911   2.27853   2.96603   4.47175
 (  14) O  1  -CA-  (  46)O  1      98.63598   2.31097   2.42169   3.58969
 (  14) O  1  -CA-  (  23)O  2      69.38446   2.31097   2.42844   2.69925
 (  14) O  1  -CA-  (  52)O  1      93.69047   2.31097   2.46166   3.48320
 (  14) O  1  -CA-  (  89)O  2      83.33978   2.31097   2.65869   3.31421
 (  14) O  1  -CA-  (  17)C  1      81.65971   2.31097   2.96603   3.48560
 (  46) O  1  -CA-  (  23)O  2     163.10905   2.42169   2.42844   4.79754
 (  46) O  1  -CA-  (  52)O  1     112.04903   2.42169   2.46166   4.04971
 (  46) O  1  -CA-  (  89)O  2      83.91995   2.42169   2.65869   3.40137
 (  46) O  1  -CA-  (  17)C  1      24.59932   2.42169   2.96603   1.26495
 (  23) O  2  -CA-  (  52)O  1      81.38755   2.42844   2.46166   3.18852
 (  23) O  2  -CA-  (  89)O  2      82.88847   2.42844   2.65869   3.37154
 (  23) O  2  -CA-  (  17)C  1     150.53757   2.42844   2.96603   5.21894
 (  52) O  1  -CA-  (  89)O  2     164.03046   2.46166   2.65869   5.07078
 (  52) O  1  -CA-  (  17)C  1      95.57682   2.46166   2.96603   4.03437
 (  89) O  2  -CA-  (  17)C  1      99.48862   2.65869   2.96603   4.29720



 DISTANCES TO ATOM (  13) O  1

   NO     NAME          DIST.
 -----------------------------
 (  75)   C   1        1.26495
 (  94)   O   2        2.26495
 (  10)   NA  1        2.31097
 (  27)   NA  1        2.42169
 (  32)   NA  1        2.46166
 (  83)   C   1        2.52860
 ( 104)   O   2        2.69925



 DISTANCES AND ANGLES AROUND CENTRAL ATOM CA (  13) O  1

   ATOM 1             ATOM 2       ANGLE      A1-CA     A2-CA     A1-A2
------------------------------------------------------------------------
 (  75) C  1  -CA-  (  94)O  2      20.01783   1.26495   2.26495   1.16025
 (  75) C  1  -CA-  (  10)NA 1     119.85390   1.26495   2.31097   3.13864
 (  75) C  1  -CA-  (  27)NA 1     102.56275   1.26495   2.42169   2.96603
 (  75) C  1  -CA-  (  32)NA 1     124.44827   1.26495   2.46166   3.34405
 (  75) C  1  -CA-  (  83)C  1      44.90467   1.26495   2.52860   1.86090
 (  75) C  1  -CA-  ( 104)O  2      69.89612   1.26495   2.69925   2.55711
 (  94) O  2  -CA-  (  10)NA 1     138.73904   2.26495   2.31097   4.28251
 (  94) O  2  -CA-  (  27)NA 1      85.72503   2.26495   2.42169   3.19012
 (  94) O  2  -CA-  (  32)NA 1     118.22163   2.26495   2.46166   4.05746
 (  94) O  2  -CA-  (  83)C  1      64.20149   2.26495   2.52860   2.55711
 (  94) O  2  -CA-  ( 104)O  2      89.48963   2.26495   2.69925   3.50814
 (  10) NA 1  -CA-  (  27)NA 1     115.58557   2.31097   2.42169   4.00487
 (  10) NA 1  -CA-  (  32)NA 1      93.69047   2.31097   2.46166   3.48320
 (  10) NA 1  -CA-  (  83)C  1      81.28776   2.31097   2.52860   3.15660
 (  10) NA 1  -CA-  ( 104)O  2      57.35838   2.31097   2.69925   2.42844
 (  27) NA 1  -CA-  (  32)NA 1      99.84523   2.42169   2.46166   3.73671
 (  27) NA 1  -CA-  (  83)C  1     144.80165   2.42169   2.52860   4.71870
 (  27) NA 1  -CA-  ( 104)O  2     158.43172   2.42169   2.69925   5.03077
 (  32) NA 1  -CA-  (  83)C  1     110.07476   2.46166   2.52860   4.08983
 (  32) NA 1  -CA-  ( 104)O  2     100.94305   2.46166   2.69925   3.98352
 (  83) C  1  -CA-  ( 104)O  2      25.37576   2.52860   2.69925   1.16025



 DISTANCES TO ATOM (  17) C  1

   NO     NAME          DIST.
 -----------------------------
 (  22)   O   2        1.16025
 (  46)   O   1        1.26495
 (  81)   C   1        1.86090
 (  59)   O   1        2.52860
 ( 102)   O   2        2.55711
 (   9)   NA  1        2.96603



 DISTANCES AND ANGLES AROUND CENTRAL ATOM CA (  17) C  1

   ATOM 1             ATOM 2       ANGLE      A1-CA     A2-CA     A1-A2
------------------------------------------------------------------------
 (  22) O  2  -CA-  (  46)O  1     138.06888   1.16025   1.26495   2.26495
 (  22) O  2  -CA-  (  81)C  1     113.61287   1.16025   1.86090   2.55711
 (  22) O  2  -CA-  (  59)O  1      85.56193   1.16025   2.52860   2.69925
 (  22) O  2  -CA-  ( 102)O  2     138.17911   1.16025   2.55711   3.50814
 (  22) O  2  -CA-  (   9)NA 1      90.27794   1.16025   2.96603   3.19012
 (  46) O  1  -CA-  (  81)C  1     106.41925   1.26495   1.86090   2.52860
 (  46) O  1  -CA-  (  59)O  1     135.09534   1.26495   2.52860   3.53905
 (  46) O  1  -CA-  ( 102)O  2      82.42344   1.26495   2.55711   2.69925
 (  46) O  1  -CA-  (   9)NA 1      52.83792   1.26495   2.96603   2.42169
 (  81) C  1  -CA-  (  59)O  1      28.67609   1.86090   2.52860   1.26495
 (  81) C  1  -CA-  ( 102)O  2      24.56624   1.86090   2.55711   1.16025
 (  81) C  1  -CA-  (   9)NA 1     155.01500   1.86090   2.96603   4.71870
 (  59) O  1  -CA-  ( 102)O  2      52.88868   2.52860   2.55711   2.26495
 (  59) O  1  -CA-  (   9)NA 1     165.75745   2.52860   2.96603   5.45251
 ( 102) O  2  -CA-  (   9)NA 1     131.10431   2.55711   2.96603   5.03077



 DISTANCES TO ATOM (  21) O  2

   NO     NAME          DIST.
 -----------------------------
 (  18)   C   1        1.16025
 (  14)   O   1        2.26495
 (  26)   NA  1        2.27853
 (  11)   NA  1        2.42844
 (  20)   C   1        2.55711
 (  27)   NA  1        2.65869
 (  16)   O   1        2.69925



 DISTANCES AND ANGLES AROUND CENTRAL ATOM CA (  21) O  2

   ATOM 1             ATOM 2       ANGLE      A1-CA     A2-CA     A1-A2
------------------------------------------------------------------------
 (  18) C  1  -CA-  (  14)O  1      21.91328   1.16025   2.26495   1.26495
 (  18) C  1  -CA-  (  26)NA 1     149.16173   1.16025   2.27853   3.32831
 (  18) C  1  -CA-  (  11)NA 1     118.86808   1.16025   2.42844   3.15660
 (  18) C  1  -CA-  (  20)C  1      41.82093   1.16025   2.55711   1.86090
 (  18) C  1  -CA-  (  27)NA 1     102.46074   1.16025   2.65869   3.12186
 (  18) C  1  -CA-  (  16)O  1      69.06236   1.16025   2.69925   2.52860
 (  14) O  1  -CA-  (  26)NA 1     127.28120   2.26495   2.27853   4.07108
 (  14) O  1  -CA-  (  11)NA 1     136.48990   2.26495   2.42844   4.35954
 (  14) O  1  -CA-  (  20)C  1      62.90985   2.26495   2.55711   2.52860
 (  14) O  1  -CA-  (  27)NA 1     107.67120   2.26495   2.65869   3.98178
 (  14) O  1  -CA-  (  16)O  1      90.51041   2.26495   2.69925   3.53905
 (  26) NA 1  -CA-  (  11)NA 1      87.08434   2.27853   2.42844   3.24439
 (  26) NA 1  -CA-  (  20)C  1     162.89784   2.27853   2.55711   4.78206
 (  26) NA 1  -CA-  (  27)NA 1      89.39643   2.27853   2.65869   3.48320
 (  26) NA 1  -CA-  (  16)O  1     140.01859   2.27853   2.69925   4.68006
 (  11) NA 1  -CA-  (  20)C  1      77.98624   2.42844   2.55711   3.13864
 (  11) NA 1  -CA-  (  27)NA 1      97.11154   2.42844   2.65869   3.81636
 (  11) NA 1  -CA-  (  16)O  1      53.25715   2.42844   2.69925   2.31097
 (  20) C  1  -CA-  (  27)NA 1     100.58678   2.55711   2.65869   4.01317
 (  20) C  1  -CA-  (  16)O  1      27.68048   2.55711   2.69925   1.26495
 (  27) NA 1  -CA-  (  16)O  1      90.69232   2.65869   2.69925   3.81156