#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051263.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_7051263
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_chemical_formula_moiety   'C27 H15 N3 O9 .C2 H6 S O'
_chemical_formula_sum   'C29 H21 N3 O10 S'
_chemical_formula_weight  603.55
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a  12.8116(2)
_cell_length_b  12.1494(2)
_cell_length_c  18.2432(2)
_cell_angle_alpha  90.00
_cell_angle_beta  107.197(1)
_cell_angle_gamma  90.00
_cell_volume  2712.67(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  213(2)
_exptl_crystal_density_diffrn  1.478
_diffrn_ambient_temperature  213(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.61637(10) 0.38386(9) 1.03665(7) 0.0369(3) Uani 1 1 d . . .
O2 O 0.54582(10) 0.85632(10) 0.93833(8) 0.0494(4) Uani 1 1 d . . .
O3 O 0.96379(10) 0.73183(10) 1.19929(7) 0.0423(3) Uani 1 1 d . . .
O4 O 0.38722(12) 0.23397(13) 0.65915(8) 0.0636(4) Uani 1 1 d . . .
O5 O 0.49847(12) 0.34333(13) 0.62728(8) 0.0600(4) Uani 1 1 d . . .
O6 O 0.83642(10) 1.33932(9) 0.97724(8) 0.0441(3) Uani 1 1 d . . .
O7 O 0.97371(10) 1.24781(10) 0.96369(8) 0.0451(3) Uani 1 1 d . . .
O8 O 1.27459(13) 0.25783(12) 1.29247(8) 0.0625(4) Uani 1 1 d . . .
O9 O 1.26549(13) 0.24425(13) 1.17339(9) 0.0658(5) Uani 1 1 d . . .
N1 N 0.45899(13) 0.30377(14) 0.67465(9) 0.0446(4) Uani 1 1 d . . .
N2 N 0.88126(11) 1.25287(11) 0.96998(8) 0.0327(3) Uani 1 1 d . . .
N3 N 1.24038(12) 0.28777(12) 1.22598(9) 0.0392(4) Uani 1 1 d . . .
C1 C 0.62632(12) 0.44483(12) 0.98628(10) 0.0278(4) Uani 1 1 d . . .
C2 C 0.58008(12) 0.41317(12) 0.90366(9) 0.0284(4) Uani 1 1 d . . .
C3 C 0.50680(13) 0.32530(13) 0.88529(10) 0.0321(4) Uani 1 1 d . . .
H3 H 0.4846 0.2903 0.9242 0.039 Uiso 1 1 calc R . .
C4 C 0.46657(14) 0.28930(14) 0.81037(10) 0.0362(4) Uani 1 1 d . . .
H4 H 0.4169 0.2304 0.7977 0.043 Uiso 1 1 calc R . .
C5 C 0.50098(13) 0.34186(14) 0.75465(10) 0.0351(4) Uani 1 1 d . . .
C6 C 0.57418(14) 0.42840(15) 0.77074(10) 0.0395(4) Uani 1 1 d . . .
H6 H 0.5967 0.4624 0.7317 0.047 Uiso 1 1 calc R . .
C7 C 0.61339(14) 0.46347(14) 0.84593(10) 0.0358(4) Uani 1 1 d . . .
H7 H 0.6633 0.5222 0.8582 0.043 Uiso 1 1 calc R . .
C8 C 0.68719(12) 0.55106(12) 1.00739(9) 0.0265(3) Uani 1 1 d . . .
C9 C 0.64478(13) 0.64981(12) 0.97350(9) 0.0279(4) Uani 1 1 d . . .
H9 H 0.5790 0.6505 0.9333 0.033 Uiso 1 1 calc R . .
C10 C 0.69960(12) 0.74848(12) 0.99893(9) 0.0265(3) Uani 1 1 d . . .
C11 C 0.79764(12) 0.74676(12) 1.05746(9) 0.0273(3) Uani 1 1 d . . .
H11 H 0.8349 0.8130 1.0744 0.033 Uiso 1 1 calc R . .
C12 C 0.84156(12) 0.64739(12) 1.09152(9) 0.0263(3) Uani 1 1 d . . .
C13 C 0.78547(12) 0.54994(13) 1.06686(9) 0.0276(4) Uani 1 1 d . . .
H13 H 0.8137 0.4830 1.0902 0.033 Uiso 1 1 calc R . .
C14 C 0.64450(13) 0.85344(13) 0.96651(10) 0.0311(4) Uani 1 1 d . . .
C15 C 0.71034(12) 0.95592(12) 0.96910(9) 0.0277(4) Uani 1 1 d . . .
C16 C 0.66673(13) 1.05531(13) 0.98424(10) 0.0318(4) Uani 1 1 d . . .
H16 H 0.5983 1.0562 0.9934 0.038 Uiso 1 1 calc R . .
C17 C 0.72314(13) 1.15245(13) 0.98595(10) 0.0317(4) Uani 1 1 d . . .
H17 H 0.6953 1.2193 0.9982 0.038 Uiso 1 1 calc R . .
C18 C 0.82164(13) 1.14912(12) 0.96928(9) 0.0272(3) Uani 1 1 d . . .
C19 C 0.86640(13) 1.05231(13) 0.95280(9) 0.0300(4) Uani 1 1 d . . .
H19 H 0.9332 1.0525 0.9412 0.036 Uiso 1 1 calc R . .
C20 C 0.81086(13) 0.95497(13) 0.95372(9) 0.0304(4) Uani 1 1 d . . .
H20 H 0.8409 0.8879 0.9440 0.037 Uiso 1 1 calc R . .
C21 C 0.94388(13) 0.65150(13) 1.15795(9) 0.0297(4) Uani 1 1 d . . .
C22 C 1.01927(12) 0.55416(13) 1.17413(9) 0.0275(4) Uani 1 1 d . . .
C23 C 1.07568(13) 0.52976(14) 1.25013(10) 0.0344(4) Uani 1 1 d . . .
H23 H 1.0655 0.5736 1.2899 0.041 Uiso 1 1 calc R . .
C24 C 1.14663(14) 0.44112(14) 1.26726(10) 0.0359(4) Uani 1 1 d . . .
H24 H 1.1826 0.4222 1.3185 0.043 Uiso 1 1 calc R . .
C25 C 1.16333(13) 0.38124(13) 1.20759(10) 0.0308(4) Uani 1 1 d . . .
C26 C 1.11071(13) 0.40462(14) 1.13158(10) 0.0333(4) Uani 1 1 d . . .
H26 H 1.1245 0.3632 1.0920 0.040 Uiso 1 1 calc R . .
C27 C 1.03690(13) 0.49100(14) 1.11548(10) 0.0320(4) Uani 1 1 d . . .
H27 H 0.9983 0.5071 1.0642 0.038 Uiso 1 1 calc R . .
S1 S 0.76220(4) 0.97316(4) 0.18085(3) 0.04290(19) Uani 0.9195(18) 1 d P A 1
S1' S 0.6866(7) 0.9694(8) 0.2156(6) 0.080(3) Uani 0.0805(18) 1 d P A 2
C1S C 0.69131(18) 1.0870(2) 0.20437(15) 0.0695(7) Uani 1 1 d . . .
H1SA H 0.6535 1.1266 0.1579 0.104 Uiso 1 1 calc R A 1
H1SB H 0.7430 1.1359 0.2389 0.104 Uiso 1 1 calc R A 1
H1SC H 0.6387 1.0609 0.2292 0.104 Uiso 1 1 calc R A 1
C2S C 0.81998(19) 0.92001(19) 0.27457(12) 0.0603(6) Uani 1 1 d . . .
H2SA H 0.8634 0.8554 0.2722 0.090 Uiso 1 1 calc R A 1
H2SB H 0.7620 0.9000 0.2963 0.090 Uiso 1 1 calc R A 1
H2SC H 0.8662 0.9755 0.3065 0.090 Uiso 1 1 calc R A 1
O1S O 0.67591(13) 0.89409(12) 0.13948(9) 0.0633(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0457(7) 0.0309(6) 0.0344(7) 0.0009(5) 0.0122(6) -0.0097(5)
O2 0.0276(7) 0.0324(7) 0.0763(10) 0.0043(6) -0.0029(6) 0.0005(5)
O3 0.0434(7) 0.0335(7) 0.0407(8) -0.0100(6) -0.0020(6) 0.0015(6)
O4 0.0571(9) 0.0785(11) 0.0493(9) -0.0273(8) 0.0067(7) -0.0200(8)
O5 0.0657(10) 0.0796(11) 0.0350(8) -0.0079(7) 0.0153(7) -0.0007(8)
O6 0.0510(8) 0.0253(6) 0.0578(9) -0.0010(6) 0.0190(7) -0.0019(6)
O7 0.0359(7) 0.0445(8) 0.0582(9) 0.0060(6) 0.0188(6) -0.0067(6)
O8 0.0712(10) 0.0665(10) 0.0455(9) 0.0137(7) 0.0104(8) 0.0332(8)
O9 0.0724(10) 0.0698(10) 0.0499(9) -0.0119(8) 0.0097(8) 0.0351(9)
N1 0.0391(9) 0.0527(10) 0.0386(10) -0.0113(8) 0.0063(8) 0.0062(8)
N2 0.0347(8) 0.0324(8) 0.0287(8) 0.0023(6) 0.0061(6) -0.0046(6)
N3 0.0337(8) 0.0382(9) 0.0417(10) -0.0016(7) 0.0047(7) 0.0060(7)
C1 0.0260(8) 0.0240(8) 0.0337(10) -0.0009(7) 0.0093(7) 0.0001(6)
C2 0.0260(8) 0.0248(8) 0.0334(10) -0.0027(7) 0.0075(7) -0.0020(7)
C3 0.0320(9) 0.0288(9) 0.0353(10) -0.0014(7) 0.0095(7) -0.0041(7)
C4 0.0332(9) 0.0318(9) 0.0403(11) -0.0081(8) 0.0058(8) -0.0050(7)
C5 0.0317(9) 0.0404(10) 0.0301(10) -0.0079(8) 0.0044(7) 0.0030(8)
C6 0.0418(10) 0.0453(11) 0.0329(11) -0.0010(8) 0.0135(8) -0.0057(8)
C7 0.0359(9) 0.0352(9) 0.0358(10) -0.0054(8) 0.0096(8) -0.0098(8)
C8 0.0272(8) 0.0240(8) 0.0290(9) -0.0026(7) 0.0096(7) -0.0019(6)
C9 0.0258(8) 0.0276(8) 0.0292(9) -0.0009(7) 0.0066(7) -0.0003(7)
C10 0.0264(8) 0.0239(8) 0.0294(9) 0.0007(7) 0.0087(7) 0.0001(6)
C11 0.0296(8) 0.0234(8) 0.0292(9) -0.0026(7) 0.0091(7) -0.0036(7)
C12 0.0271(8) 0.0262(8) 0.0255(9) -0.0004(6) 0.0074(7) -0.0007(7)
C13 0.0302(8) 0.0244(8) 0.0278(9) 0.0018(7) 0.0080(7) 0.0007(7)
C14 0.0300(9) 0.0268(8) 0.0340(10) -0.0003(7) 0.0056(7) 0.0008(7)
C15 0.0275(8) 0.0257(8) 0.0268(9) 0.0024(7) 0.0031(7) 0.0015(7)
C16 0.0286(9) 0.0287(9) 0.0388(10) 0.0041(7) 0.0111(8) 0.0017(7)
C17 0.0350(9) 0.0246(8) 0.0357(10) 0.0018(7) 0.0109(7) 0.0031(7)
C18 0.0280(8) 0.0258(8) 0.0246(9) 0.0030(6) 0.0031(7) -0.0028(7)
C19 0.0267(8) 0.0326(9) 0.0301(9) 0.0032(7) 0.0074(7) 0.0014(7)
C20 0.0313(9) 0.0261(8) 0.0326(10) -0.0010(7) 0.0075(7) 0.0050(7)
C21 0.0310(9) 0.0280(8) 0.0296(9) 0.0001(7) 0.0079(7) -0.0030(7)
C22 0.0241(8) 0.0273(8) 0.0293(9) -0.0006(7) 0.0050(7) -0.0041(6)
C23 0.0339(9) 0.0369(9) 0.0286(9) -0.0070(8) 0.0033(7) 0.0022(8)
C24 0.0342(9) 0.0408(10) 0.0272(9) -0.0002(8) 0.0005(7) 0.0037(8)
C25 0.0258(8) 0.0287(8) 0.0353(10) 0.0000(7) 0.0050(7) -0.0007(7)
C26 0.0334(9) 0.0365(9) 0.0303(10) -0.0031(7) 0.0101(8) 0.0006(7)
C27 0.0315(9) 0.0368(9) 0.0262(9) 0.0020(7) 0.0061(7) -0.0003(7)
S1 0.0451(3) 0.0465(3) 0.0435(3) -0.0074(2) 0.0229(2) -0.0081(2)
S1' 0.070(6) 0.081(6) 0.100(7) -0.005(5) 0.042(5) -0.016(4)
C1S 0.0515(13) 0.0655(16) 0.0844(18) -0.0279(13) 0.0092(12) 0.0040(12)
C2S 0.0700(15) 0.0580(13) 0.0537(14) -0.0027(11) 0.0195(12) -0.0070(12)
O1S 0.0743(10) 0.0627(9) 0.0553(9) -0.0218(8) 0.0227(8) -0.0246(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2161(19) . ?
O2 C14 1.2163(19) . ?
O3 C21 1.2135(19) . ?
O4 N1 1.221(2) . ?
O5 N1 1.221(2) . ?
O6 N2 1.2229(18) . ?
O7 N2 1.2248(18) . ?
O8 N3 1.2170(19) . ?
O9 N3 1.219(2) . ?
N1 C5 1.473(2) . ?
N2 C18 1.472(2) . ?
N3 C25 1.477(2) . ?
C1 C2 1.498(2) . ?
C1 C8 1.498(2) . ?
C2 C7 1.389(2) . ?
C2 C3 1.395(2) . ?
C3 C4 1.382(2) . ?
C4 C5 1.379(3) . ?
C5 C6 1.381(2) . ?
C6 C7 1.381(2) . ?
C8 C9 1.385(2) . ?
C8 C13 1.398(2) . ?
C9 C10 1.397(2) . ?
C10 C11 1.388(2) . ?
C10 C14 1.493(2) . ?
C11 C12 1.398(2) . ?
C12 C13 1.389(2) . ?
C12 C21 1.500(2) . ?
C14 C15 1.497(2) . ?
C15 C16 1.392(2) . ?
C15 C20 1.397(2) . ?
C16 C17 1.379(2) . ?
C17 C18 1.383(2) . ?
C18 C19 1.380(2) . ?
C19 C20 1.383(2) . ?
C21 C22 1.500(2) . ?
C22 C27 1.388(2) . ?
C22 C23 1.393(2) . ?
C23 C24 1.384(2) . ?
C24 C25 1.378(2) . ?
C25 C26 1.380(2) . ?
C26 C27 1.385(2) . ?
S1 O1S 1.4903(15) . ?
S1 C2S 1.772(2) . ?
S1 C1S 1.776(2) . ?
S1' C1S 1.448(9) . ?
S1' O1S 1.634(10) . ?
S1' C2S 1.830(10) . ?