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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001963.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2001963
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 294
_journal_page_last 298
loop_
_publ_author_name
'Shin, W.'
'Cho, S.W.'
'Chae, C.H.'
_chemical_formula_moiety 'C19 H23 N4 O6 P1 S1,0.5(H2 O1)'
_chemical_formula_sum 'C19 H24 N4 O6.5 P1 S1'
_chemical_formula_weight 475.5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
_cell_length_a 16.822(5)
_cell_length_b 18.556(6)
_cell_length_c 14.429(5)
_cell_angle_alpha  90
_cell_angle_beta 105.52(3)
_cell_angle_gamma  90
_cell_volume 4340.0(10)
_cell_formula_units_Z 8
_exptl_crystal_density_diffrn 1.359
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 1992
_exptl_absorpt_coefficient_mu 2.41
_diffrn_radiation_type Cu
_diffrn_radiation_wavelength 1.5418
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1'A) .3629(2) .1473(2) .1877(3) .035
C(2'A) .4350(3) .1605(3) .1707(3) .037
N(3'A) .4461(2) .1717(2) .0854(3) .036
C(4'A) .3771(3) .1703(2) .0078(3) .029
C(5'A) .2983(2) .1570(2) .0216(3) .031
C(6'A) .2931(3) .1459(2) .1117(3) .035
C(2'aA) .5094(3) .1617(4) .2571(4) .048
N(4'aA) .3907(2) .1818(2) -.0762(3) .038
C(35'A) .2219(3) .1560(3) -.0628(4) .036
N(3A) .2022(2) .2287(2) -.1061(3) .032
C(2A) .2116(3) .2416(3) -.1946(3) .039
O(2aA) .2419(2) .2006(2) -.2412(2) .049
C(4A) .1795(3) .2841(3) -.0494(3) .035
C(4aA) .1090(3) .2646(3) -.0093(4) .051
C(5A) .2212(3) .3461(3) -.0336(3) .036
C(5aA) .2001(3) .4073(3) .0256(3) .043
C(5bA) .1620(3) .4711(3) -.0342(3) .042
O(5cA) .1736(2) .5358(2) .0247(2) .041
P(5dA) .10200(10)
.56300(10)
 .06920(10)
  .032
O(5d1A) .1417(2) .6223(2) .1365(2) .040
O(5d2A) .0714(2) .5000(2) .1166(2) .046
O(5d3A) .0321(2) .5920(2) -.0148(2) .045
S(1A) .30520(10)
   .36500(10)
-.08230(10)
  .040
C(6A) .3901(3) .3632(3) .0247(4) .044
O(6aA) .3807(2) .3415(2) .1001(3) .063
C(7A) .4691(3) .3872(3) .0095(4) .045
C(8A) .5405(3) .3748(3) .0835(4) .057
C(9A) .6158(4) .3972(3) .0721(6) .070
C(10A) .6214(4) .4308(3) -.0102(6) .070
C(11A) .5508(4) .4435(3) -.0841(5) .060
C(12A) .4752(3) .4227(3) -.0732(4) .048
N(1'B) .6161(2) .3052(2) -.1917(3) .034
C(2'B) .5474(3) .2808(2) -.1746(3) .033
N(3'B) .5459(2) .2457(2) -.0962(3) .032
C(4'B) .6189(3) .2345(2) -.0284(3) .032
C(5'B) .6945(2) .2585(2) -.0427(3) .030
C(6'B) .6899(3) .2947(2) -.1255(3) .033
C(2'aB) .4680(3) .2924(3) -.2514(4) .049
N(4'aB) .6140(3) .2002(2) .0504(3) .041
C(35'B) .7759(3) .2436(3) .0289(4) .039
N(3B) .8002(2) .1676(2) .0199(3) .035
C(2B) .7963(3) .1183(3) .0864(3) .040
O(2aB) .7693(2) .1298(2) .1556(2) .051
C(4B) .8179(3) .1485(3) -.0696(3) .040
C(4aB) .8940(3) .1836(4) -.0840(5) .063
C(5B) .7689(3) .1037(3) -.1320(3) .040
C(5aB) .7807(4) .0843(3) -.2286(4) .057
C(5bB) .8101(3) .0081(3) -.2347(4) .055
O(5cB) .8970(2) .0037(2) -.1857(2) .046
P(5dB) .92830(10)
-.05950(10)
  -.10960(10)
.032
O(5d1B) .8877(2) -.1288(2) -.1496(2) .041
O(5d2B) 1.0207(2) -.0567(2) -.0896(2) .042
O(5d3B) .8984(2) -.0406(2) -.0206(2) .045
S(1B) .68420(10)
   .06030(10)
-.10340(10)
  .047
C(6B) .5982(3) .0972(3) -.1944(3) .044
O(6aB) .6081(2) .1446(2) -.2467(2) .050
C(7B) .5167(3) .0670(3) -.1929(4) .048
C(8B) .4475(3) .0930(3) -.2627(4) .053
C(9B) .3697(4) .0691(4) -.2650(5) .064
C(10B) .3588(4) .0181(4) -.2009(5) .072
C(11B) .4260(4) -.0085(4) -.1314(5) .075
C(12B) .5051(4) .0153(3) -.1280(4) .064
O(w1) .0368(9) .1080(10) .8067(10) .190
O(w2) .1132(14) .0138(12) .7794(13) .231
H(1'A) .359(3) .138(3) .254(4) ?
H(6'A) .237(2) .137(2) .130(3) ?
H(2'a1A) .494(4) .152(4) .311(5) ?
H(2'a2A) .551(4) .145(4) .239(5) ?
H(2'a3A) .530(5) .212(5) .270(6) ?
H(4'a1A) .443(3) .190(2) -.089(3) ?
H(4'a2A) .351(2) .183(2) -.121(4) ?
H(35'1A) .231(3) .128(2) -.113(3) ?
H(35'2A) .177(2) .142(2) -.036(3) ?
H(2A) .193(3) .289(3) -.220(3) ?
H(4a1A) .123(4) .238(4) .047(6) ?
H(4a2A) .081(3) .302(3) -.003(4) ?
H(4a3A) .077(6) .222(5) -.042(7) ?
H(5a1A) .159(2) .392(2) .063(3) ?
H(5a2A) .251(4) .420(3) .069(4) ?
H(5b1A) .198(3) .482(2) -.080(3) ?
H(5b2A) .097(4) .462(3) -.057(4) ?
H(5d3A) -.010(9) .557(8) -.058(11) ?
H(8A) .538(5) .352(4) .151(4) ?
H(9A) .658(4) .389(4) .120(5) ?
H(10A) .676(4) .445(4) -.020(4) ?
H(11A) .555(4) .469(4) -.147(5) ?
H(12A) .430(3) .430(3) -.118(4) ?
H(1'B) .616(3) .327(3) -.250(4) ?
H(6'B) .735(3) .314(2) -.141(3) ?
H(2'a1B) .477(4) .338(4) -.291(5) ?
H(2'a2B) .424(4) .286(3) -.222(4) ?
H(2'a3B) .466(4) .261(4) -.302(5) ?
H(4'a1B) .560(3) .189(2) .065(3) ?
H(4'a2B) .656(4) .188(4) .088(5) ?
H(35'1B) .767(2) .249(2) .092(3) ?
H(35'2B) .817(2) .270(2) .011(3) ?
H(2B) .821(3) .068(3) .071(4) ?
H(4a1B) .893(5) .229(6) -.084(7) ?
H(4a2B) .903(6) .167(6) -.146(8) ?
H(4a3B) .942(7) .167(7) -.030(9) ?
H(5a1B) .820(3) .120(2) -.243(3) ?
H(5a2B) .727(4) .088(3) -.269(4) ?
H(5b1B) .809(4) -.008(3) -.297(5) ?
H(5b2B) .778(4) -.027(4) -.199(5) ?
H(5d3B) .930(5) -.003(5) .029(6) ?
H(8B) .457(3) .126(3) -.309(4) ?
H(9B) .326(4) .090(4) -.305(5) ?
H(10B) .301(4) .004(3) -.197(4) ?
H(11B) .418(4) -.045(4) -.087(5) ?
H(12B) .556(3) -.0060(10)
-.0770(10)
 ?