data_2000432
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1951
_journal_page_last  1954
loop_
_publ_author_name
 'Hu, N.-H'
 'Zang, S.-L.'
_chemical_formula_moiety  'C12 H17 N4 O1 S1,Br1,1.5(H2 O1)'
_chemical_formula_sum  'C12 H20 Br1 N4 O3 S1'
_chemical_formula_weight  372.28
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
_symmetry_space_group_name_Hall  ?
_cell_length_a  11.676(2)
_cell_length_b  24.819(7)
_cell_length_c  12.344(3)
_cell_angle_alpha  90.
_cell_angle_beta  113.74(2)
_cell_angle_gamma  90.
_cell_volume  3274.0(10)
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.51
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1528
_exptl_absorpt_coefficient_mu  2.62
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Br(1) .44501(8) .27574(4) 1.19675(7) .00544(4)
 Br(2) .05840(10)
       .05601(4) .78090(10)
           .0831(6)
 O(W1) .2983(6) .3998(3) .5770(6) .086(4)
 O(W2) .5521(9) .0673(4) .4770(8) .147(6)
 O(W3) -.1930(10)
       .4313(6) .0175(9) .134(7)
 O(W3') -.112(2) .4157(9) -.054(2) .091(7)
 N(1'A) .0389(7) .3285(3) .8917(5) .057(3)
 C(2'A) .1069(7) .3251(3) .8288(6) .052(3)
 N(3'A) .1424(6) .2799(2) .7930(5) .048(3)
 C(4'A) .1086(7) .2335(3) .8247(6) .041(3)
 C(5'A) .0360(7) .2319(3) .8932(6) .039(3)
 C(6'A) .0043(8) .2812(3) .9221(6) .053(4)
 C(21'A) .1496(9) .3774(4) .7941(7) .068(4)
 N(41'A) .1451(7) .1892(3) .7871(6) .059(3)
 C(35'A) -.0035(7) .1811(3) .9330(6) .044(3)
 S(1A) .2950(2) .15050(10)
       1.2217(2) .0650(10)
 C(2A) .2047(7) .1833(3) 1.0993(6) .045(4)
 N(3A) .0983(6) .1586(2) 1.0427(5) .037(3)
 C(4A) .0814(7) .1118(3) 1.0950(6) .041(3)
 C(5A) .1830(8) .1020(3) 1.1945(7) .058(4)
 C(41A) -.0368(8) .0815(3) 1.0446(7) .061(4)
 C(51A) .2080(9) .0549(4) 1.2813(8) .070(5)
 C(52A) .2707(9) .0116(4) 1.2473(9) .080(5)
 O(53A) .3873(7) .0262(4) 1.2521(8) .133(5)
 N(1'B) .4023(6) .1532(3) .5281(5) .060(3)
 C(2'B) .3325(8) .1544(4) .5904(6) .060(4)
 N(3'B) .2869(6) .1978(3) .6225(5) .053(3)
 C(4'B) .3146(7) .2465(3) .5887(6) .049(4)
 C(5'B) .3854(7) .2497(4) .5200(6) .049(4)
 C(6'B) .4276(7) .2015(4) .4938(6) .053(4)
 C(21'B) .3009(9) .1018(4) .6304(8) .078(5)
 N(41'B) .2691(6) .2897(3) .6212(6) .059(3)
 C(35'B) .4213(7) .3015(3) .4814(6) .053(4)
 S(1B) .1099(2) .34310(10)
       .2175(2) .0630(10)
 C(2B) .2077(5) .3042(3) .3246(6) .047(3)
 N(3B) .3160(4) .3272(3) .3809(4) .044(3)
 C(4B) .3247(8) .3784(4) .3388(7) .055(4)
 C(5B) .2180(8) .3942(4) .2496(7) .065(4)
 C(41B) .4482(9) .4077(4) .3921(8) .077(5)
 C(51B) .177(2) .4524(4) .1930(10)
         .073(9)
 C(51'B) .205(3) .4390(10)
       .164(3) .040(10)
 C(52B) .1420(10)
       .4445(5) .0580(10)
         .066(6)
 C(52'B) .120(3) .4760(10)
       .205(3) .070(10)
 O(53B) .0242(8) .4169(3) .0037(8) .075(4)
 O(53'B) .010(2) .4500(10)
       .164(2) .097(8)
 H(C6'A) -.048 .282 .968 ?
 H1(C21'A) .111 .382 .704 ?
 H2(C21'A) .243 .379 .820 ?
 H3(C21'A) .123 .409 .828 ?
 H1(N41'A) .193 .191 .740 ?
 H2(N41'A) .124 .153 .808 ?
 H1(C35'A) -.082 .188 .948 ?
 H2(C35'A) -.029 .153 .867 ?
 H(C2A) .240 .219 1.085 ?
 H1(C41A) -.056 .071 .959 ?
 H2(C41A) -.109 .104 1.044 ?
 H3(C41A) -.032 .048 1.090 ?
 H1(C51A) .126 .043 1.284 ?
 H2(C51A) .264 .067 1.365 ?
 H1(C52A) .213 -.001 1.162 ?
 H2(C52A) .279 -.022 1.299 ?
 H(C6'B) .483 .203 .450 ?
 H1(C21'B) .328 .102 .720 ?
 H2(C21'B) .349 .071 .613 ?
 H3(C21'B) .211 .094 .593 ?
 H1(N41'B) .217 .286 .665 ?
 H2(N41'B) .284 .326 .600 ?
 H1(C35'B) .494 .296 .457 ?
 H2(C35'B) .452 .328 .551 ?
 H(C2B) .180 .265 .333 ?
 H1(C41B) .502 .391 .472 ?
 H2(C41B) .434 .446 .405 ?
 H3(C41B) .494 .404 .340 ?
 H1(OW1) .210 .409 .556 ?