#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/28/2012876.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_2012876
loop_
_publ_author_name
'Umadevi, Balakrishnan'
'Prabakaran, Ponraj'
'Muthiah, Packianathan Thomas'
_publ_section_title
;
A pseudo-quadruple hydrogen-bonding motif consisting of six N-H...O
hydrogen bonds in trimethoprim formate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o510
_journal_page_last               o512
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C14 H19 N4 O3 + , C H O2 -'
_chemical_formula_sum            'C15 H20 N4 O5'
_chemical_formula_weight         336.35
_chemical_name_common            'Trimethorprim formate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.43(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.555(2)
_cell_length_b                   11.708(2)
_cell_length_c                   16.696(8)
_cell_measurement_temperature    293
_cell_volume                     3428.5(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.303
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012876
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, 1/2-z'
'-x, -y, -z'
'x, -y, 1/2+z'
'1/2+x, 1/2+y, z'
'1/2-x, 1/2+y, 1/2-z'
'1/2-x, 1/2-y, -z'
'1/2+x, 1/2-y, 1/2+z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O3 0.0422(6) 0.0594(8) 0.0439(7) 0.0009(5) 0.0134(5) -0.0056(5)
O4 0.0552(7) 0.0618(9) 0.0471(7) -0.0190(6) 0.0166(6) -0.0058(6)
O5 0.0641(8) 0.0450(8) 0.0723(9) -0.0009(6) 0.0141(7) -0.0005(6)
N1 0.0370(7) 0.0725(10) 0.0198(6) 0.0015(6) 0.0016(5) -0.0008(6)
N2 0.0391(7) 0.0811(12) 0.0299(7) 0.0094(7) 0.0026(5) -0.0007(6)
N3 0.0348(6) 0.0582(9) 0.0214(6) -0.0024(6) 0.0002(5) 0.0016(5)
N4 0.0368(7) 0.0787(10) 0.0220(7) -0.0022(7) 0.0044(5) -0.0028(6)
C1' 0.0324(7) 0.0520(9) 0.0236(7) -0.0004(6) -0.0021(5) 0.0027(6)
C2 0.0340(7) 0.0532(9) 0.0250(7) -0.0040(6) 0.0014(6) 0.0003(6)
C2' 0.0372(8) 0.0458(9) 0.0268(7) 0.0003(6) -0.0010(6) 0.0001(6)
C3' 0.0345(8) 0.0534(10) 0.0221(7) 0.0004(6) -0.0015(6) -0.0015(6)
C4 0.0359(7) 0.0487(9) 0.0220(7) -0.0086(6) 0.0027(5) 0.0008(5)
C4' 0.0393(8) 0.0528(10) 0.0270(7) -0.0078(7) 0.0019(6) -0.0010(6)
C5 0.0315(7) 0.0501(9) 0.0290(8) -0.0048(6) 0.0011(6) 0.0025(6)
C5' 0.0447(9) 0.0475(10) 0.0336(8) -0.0013(7) -0.0009(6) -0.0019(6)
C6 0.0371(8) 0.0652(11) 0.0234(8) -0.0013(7) -0.0032(6) 0.0039(6)
C6' 0.0362(8) 0.0517(10) 0.0351(8) 0.0034(7) 0.0035(6) -0.0020(6)
C7 0.0367(8) 0.0509(9) 0.0386(9) 0.0011(7) 0.0043(6) 0.0077(7)
C8 0.0562(11) 0.0638(13) 0.0670(13) 0.0093(9) 0.0163(9) -0.0120(10)
C9 0.0564(11) 0.0615(12) 0.0675(13) -0.0187(9) 0.0039(9) -0.0021(10)
C10 0.0780(15) 0.0507(12) 0.0781(16) 0.0112(10) 0.0125(12) -0.0060(10)
O6 0.0467(7) 0.0738(9) 0.0374(6) 0.0041(6) -0.0033(5) -0.0077(6)
O7 0.0459(7) 0.1292(15) 0.0233(6) 0.0087(8) -0.0012(5) -0.0071(7)
C11 0.0469(9) 0.0797(13) 0.0285(8) -0.0018(9) 0.0021(7) -0.0102(8)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
O3 -0.12086(7) 0.58365(12) 0.44332(7) 0.0482(4) Uani 1.000 O
O4 -0.11255(7) 0.35929(13) 0.44208(8) 0.0543(4) Uani 1.000 O
O5 0.00357(8) 0.24956(13) 0.37233(9) 0.0601(5) Uani 1.000 O
N1 0.29722(8) 0.48960(15) 0.22406(8) 0.0431(5) Uani 1.000 N
N2 0.40878(8) 0.41869(16) 0.28007(9) 0.0500(5) Uani 1.000 N
N3 0.31832(7) 0.48487(13) 0.36420(7) 0.0382(4) Uani 1.000 N
N4 0.22844(8) 0.54865(16) 0.44641(8) 0.0457(5) Uani 1.000 N
C1' 0.06250(8) 0.54860(15) 0.34716(9) 0.0361(4) Uani 1.000 C
C2 0.34125(9) 0.46510(15) 0.29028(9) 0.0374(4) Uani 1.000 C
C2' 0.00142(8) 0.60297(15) 0.38133(9) 0.0367(5) Uani 1.000 C
C3' -0.05770(8) 0.53876(16) 0.40999(8) 0.0367(5) Uani 1.000 C
C4 0.24918(9) 0.53104(14) 0.37228(9) 0.0355(4) Uani 1.000 C
C4' -0.05579(9) 0.41987(16) 0.40637(9) 0.0397(5) Uani 1.000 C
C5 0.20024(8) 0.56276(15) 0.30421(9) 0.0369(5) Uani 1.000 C
C5' 0.00555(9) 0.36595(16) 0.37245(9) 0.0420(5) Uani 1.000 C
C6 0.22798(9) 0.53874(17) 0.23199(9) 0.0420(5) Uani 1.000 C
C6' 0.06418(9) 0.43043(16) 0.34207(10) 0.0409(5) Uani 1.000 C
C7 0.12509(8) 0.62126(16) 0.31300(10) 0.0420(5) Uani 1.000 C
C8 -0.12533(12) 0.7039(2) 0.45097(14) 0.0619(7) Uani 1.000 C
C9 -0.15994(12) 0.2913(2) 0.38984(14) 0.0618(7) Uani 1.000 C
C10 0.06460(14) 0.1904(2) 0.33740(16) 0.0687(8) Uani 1.000 C
O6 0.45571(7) 0.39261(14) 0.11789(7) 0.0528(4) Uani 1.000 O
O7 0.34024(7) 0.44652(18) 0.07607(7) 0.0662(6) Uani 1.000 O
C11 0.40669(10) 0.4148(2) 0.06544(10) 0.0517(6) Uani 1.000 C
H1 0.3149(14) 0.475(2) 0.1726(17) 0.061(6) Uiso 1.000 H
H2' 0.00030 0.68220 0.38490 0.038(5) Uiso 1.000 H
H2A 0.43780 0.40130 0.32100 0.068(7) Uiso 1.000 H
H2B 0.42370 0.40590 0.23250 0.042(5) Uiso 1.000 H
H4A 0.25880 0.53070 0.48620 0.064(7) Uiso 1.000 H
H4B 0.18460 0.57810 0.45480 0.065(7) Uiso 1.000 H
H6 0.19860 0.55650 0.18600 0.066(7) Uiso 1.000 H
H6' 0.10460 0.39430 0.31830 0.054(6) Uiso 1.000 H
H7A 0.10730 0.64890 0.26070 0.055(6) Uiso 1.000 H
H7B 0.13320 0.68730 0.34740 0.053(6) Uiso 1.000 H
H8A -0.08210 0.73110 0.48270 0.059(6) Uiso 1.000 H
H8B -0.17140 0.72390 0.47670 0.061(6) Uiso 1.000 H
H8C -0.12550 0.73830 0.39880 0.090(9) Uiso 1.000 H
H9A -0.16920 0.33090 0.34000 0.106(11) Uiso 1.000 H
H9B -0.20750 0.27700 0.41430 0.093(9) Uiso 1.000 H
H9C -0.13500 0.21990 0.38000 0.078(8) Uiso 1.000 H
H10A 0.06900 0.21520 0.28300 0.084(9) Uiso 1.000 H
H10B 0.05480 0.10980 0.33830 0.100(10) Uiso 1.000 H
H10C 0.11130 0.20640 0.36730 0.064(7) Uiso 1.000 H
H11 0.4240(14) 0.411(3) 0.0078(18) 0.078(8) Uiso 1.000 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O3 C3' . . 1.367(2) yes
O3 C8 . . 1.416(3) yes
O4 C4' . . 1.379(2) yes
O4 C9 . . 1.423(3) yes
O5 C5' . . 1.363(3) yes
O5 C10 . . 1.422(3) yes
O6 C11 . . 1.229(2) yes
O7 C11 . . 1.244(2) yes
N1 C2 . . 1.353(2) yes
N1 C6 . . 1.356(2) yes
N2 C2 . . 1.322(2) yes
N3 C2 . . 1.335(2) yes
N3 C4 . . 1.341(2) yes
N4 C4 . . 1.321(2) yes
N1 H1 . . 0.94(3) no
N2 H2B . . 0.8599 no
N2 H2A . . 0.8593 no
N4 H4A . . 0.8600 no
N4 H4B . . 0.8602 no
C1' C7 . . 1.520(2) no
C1' C6' . . 1.387(3) no
C1' C2' . . 1.390(2) no
C2' C3' . . 1.383(2) no
C3' C4' . . 1.394(3) no
C4 C5 . . 1.444(2) no
C4' C5' . . 1.389(2) no
C5 C6 . . 1.349(2) no
C5 C7 . . 1.499(2) no
C5' C6' . . 1.390(2) no
C2' H2' . . 0.9298 no
C6 H6 . . 0.9302 no
C6' H6' . . 0.9294 no
C7 H7A . . 0.9704 no
C7 H7B . . 0.9701 no
C8 H8B . . 0.9607 no
C8 H8A . . 0.9612 no
C8 H8C . . 0.9595 no
C9 H9B . . 0.9596 no
C9 H9C . . 0.9610 no
C9 H9A . . 0.9604 no
C10 H10C . . 0.9601 no
C10 H10A . . 0.9598 no
C10 H10B . . 0.9595 no
C11 H11 . . 1.02(3) no