data_2001965
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 300
_journal_page_last 303
loop_
_publ_author_name
'Bates, P.A.'
'Islam, S.A.'
'Sternberg, M.J.E.'
_chemical_formula_moiety '2(C10 H14 N3),O4 S'
_chemical_formula_sum 'C20 H28 N6 O4 S'
_chemical_formula_weight 448.5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_symmetry_space_group_name_Hall '-C 2yc'
_cell_length_a 27.214(10)
_cell_length_b 6.5520(10)
_cell_length_c 13.2410(10)
_cell_angle_alpha  90
_cell_angle_beta 113.35(2)
_cell_angle_gamma  90
_cell_volume 2168.0(10)
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn 1.375
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 952
_exptl_absorpt_coefficient_mu 0.181
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.7107
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S .500(3)   .08380(10)
 .250(3)   .0255(3)
O(1) .51000(10)
  -.0441(2) .1691(2) .0460(10)
O(2) .45320(10)
  .2135(3) .1918(2) .0430(10)
N(1) .44050(10)
  .4319(3) -.1876(2) .0340(10)
N(2) .40750(10)
  .5891(3) -.0711(2) .0290(10)
N(3) .45130(10)
  .2761(3) -.0265(2) .0350(10)
C(1) .38700(10)
  .7562(4) -.1510(2) .0400(10)
C(2) .43320(10)
  .4337(3) -.0944(2) .0260(10)
C(3) .40520(10)
  .6196(4) .0364(2) .0420(10)
C(4) .34860(10)
  .6624(4) .0224(2) .0450(10)
C(4A) .32670(10)
   .8443(3) -.0523(2) .0340(10)
C(5) .28750(10)
  .9710(4) -.0423(3) .0480(10)
C(6) .26800(10)
  1.1357(4) -.1114(3) .0540(10)
C(7) .28780(10)
  1.1791(4) -.1895(3) .0510(10)
C(8) .32670(10)
  1.0566(4) -.1999(3) .0430(10)
C(8A) .34610(10)
   .8868(3) -.1316(2) .0300(10)
H(5) .2761(10) .939(3)   .016(2)   .055(3)
H(6) .2393(11) 1.224(3)   -.106(2)   .067(3)
H(7) .2764(10) 1.281(3)   -.241(2)   .062(3)
H(8) .3392(10) 1.079(2)   -.2526(19) .043(3)
H(11) .3714(10) .702(3)   -.227(2)   .064(3)
H(12) .4180(11) .848(3)   -.151(2)   .073(3)
H(31) .4159(10) .493(3)   .0779(19) .054(3)
H(32) .4300(11) .748(3)   .075(2)   .073(3)
H(41) .3469(9) .686(2)   .0932(19) .043(3)
H(42) .3254(12) .528(3)   -.009(2)   .078(3)
H(11N) .4553(9) .319(2)   -.1949(18) .040(3)
H(12N) .4426(9) .541(2)   -.2181(19) .038(3)
H(31N) .4450(8) .254(2)   .0367(18) .032(3)
H(32N) .4668(10) .173(3)   -.0487(19) .052(3)