#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008437.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_2008437
loop_
_publ_author_name
'S. Kolappan'
'T. P. Seshadri'
_publ_section_title
;
N^6^-Anisoyladenosine monohydrate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C18 H19 N5 O6, H2 O'
_chemical_formula_sum            'C18 H21 N5 O7'
_chemical_formula_weight         419.40
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 102.89(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            2
_cell_length_a                   9.412(2)
_cell_length_b                   6.9140(10)
_cell_length_c                   14.667(2)
_cell_measurement_temperature    293(2)
_cell_volume                     930.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.497
_refine_ls_R_factor_obs          0.0356
_refine_ls_wR_factor_obs         0.1021
_[local]_cod_cif_authors_sg_H-M  'P 21'
_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               2008437
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
N1 0.0265(7) 0.0340(9) 0.0375(8) 0.0011(7) 0.0055(6) -0.0025(7)
C2 0.0297(9) 0.0376(10) 0.0346(9) 0.0006(9) 0.0071(7) -0.0043(8)
N3 0.0279(8) 0.0364(9) 0.0327(7) -0.0001(7) 0.0064(6) -0.0018(7)
C4 0.0228(8) 0.0298(10) 0.0345(9) -0.0008(7) 0.0050(7) 0.0031(8)
C5 0.0244(8) 0.0338(10) 0.0331(9) -0.0014(8) 0.0053(7) 0.0028(8)
C6 0.0228(8) 0.0283(9) 0.0338(9) -0.0017(8) 0.0037(7) 0.0024(8)
N6 0.0245(7) 0.0412(10) 0.0325(8) -0.0006(7) 0.0036(6) 0.0030(7)
N7 0.0267(7) 0.0587(12) 0.0323(8) 0.0001(9) 0.0070(6) 0.0013(9)
C8 0.0246(8) 0.0638(15) 0.0325(8) 0.0002(10) 0.0057(7) -0.0008(10)
N9 0.0199(7) 0.0430(9) 0.0312(7) 0.0010(7) 0.0037(6) 0.0013(7)
C1' 0.0220(8) 0.0343(9) 0.0276(7) 0.0015(8) 0.0024(6) -0.0001(8)
C2' 0.0230(8) 0.0308(9) 0.0323(8) 0.0008(8) 0.0062(6) -0.0005(8)
O2' 0.0297(7) 0.0320(8) 0.0438(8) 0.0012(6) 0.0102(6) 0.0040(6)
C3' 0.0261(8) 0.0282(9) 0.0346(9) 0.0029(7) 0.0005(7) -0.0039(8)
O3' 0.0500(9) 0.0301(8) 0.0389(8) -0.0016(7) -0.0090(6) -0.0045(6)
C4' 0.0318(9) 0.0309(10) 0.0301(8) 0.0022(8) 0.0016(6) 0.0001(7)
O4' 0.0275(7) 0.0458(9) 0.0459(8) 0.0031(6) 0.0090(5) 0.0139(7)
C5' 0.0396(10) 0.0306(10) 0.0393(9) -0.0018(9) -0.0045(8) -0.0051(9)
O5' 0.0487(9) 0.0310(8) 0.0511(9) 0.0046(7) -0.0053(7) -0.0081(7)
C10 0.0267(8) 0.0395(11) 0.0350(9) -0.0006(9) 0.0041(7) 0.0005(9)
O10 0.0308(7) 0.106(2) 0.0363(7) -0.0135(10) 0.0077(5) 0.0016(10)
C11 0.0300(9) 0.0304(10) 0.0349(9) 0.0013(8) 0.0034(7) -0.0010(8)
C12 0.0298(9) 0.0389(11) 0.0405(10) -0.0001(10) 0.0059(7) 0.0038(10)
C13 0.0401(10) 0.0432(12) 0.0374(10) 0.0055(10) 0.0113(8) 0.0015(9)
C14 0.0388(10) 0.0358(11) 0.0360(10) 0.0076(9) -0.0007(8) -0.0036(9)
C15 0.0312(9) 0.0505(13) 0.0437(11) 0.0010(10) 0.0015(8) -0.0023(11)
C16 0.0293(9) 0.0462(12) 0.0374(10) -0.0002(10) 0.0023(7) 0.0001(10)
O17 0.0498(9) 0.0672(12) 0.0360(7) 0.0106(9) -0.0044(6) -0.0042(9)
C18 0.085(2) 0.118(4) 0.0343(11) 0.014(3) 0.0077(12) -0.004(2)
O1W 0.0560(10) 0.0651(13) 0.0420(8) 0.0069(11) -0.0011(7) -0.0078(10)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
N1 0.8953(2) -0.2648(4) 0.30400(12) 0.0329(4) Uani d . 1 . N
C2 0.8028(2) -0.2704(4) 0.21970(14) 0.0340(4) Uani d . 1 . C
H2 0.8450(2) -0.2985(4) 0.16961(14) 0.051(8) Uiso calc R 1 . H
N3 0.6600(2) -0.2417(4) 0.19791(11) 0.0324(4) Uani d . 1 . N
C4 0.6110(2) -0.2054(4) 0.27477(13) 0.0293(4) Uani d . 1 . C
C5 0.6915(2) -0.1945(4) 0.36582(13) 0.0306(4) Uani d . 1 . C
C6 0.8429(2) -0.2245(4) 0.37937(13) 0.0287(4) Uani d . 1 . C
N6 0.9326(2) -0.2202(4) 0.46786(11) 0.0332(4) Uani d . 1 . N
H6 0.8914(2) -0.2292(4) 0.51445(11) 0.058(9) Uiso calc R 1 . H
N7 0.6016(2) -0.1593(4) 0.42686(11) 0.0392(4) Uani d . 1 . N
C8 0.4699(2) -0.1498(5) 0.37242(13) 0.0404(5) Uani d . 1 . C
H8 0.3863(2) -0.1276(5) 0.39478(13) 0.029(6) Uiso calc R 1 . H
N9 0.4684(2) -0.1759(4) 0.27978(10) 0.0317(4) Uani d . 1 . N
C1' 0.3453(2) -0.1847(4) 0.19982(12) 0.0285(4) Uani d . 1 . C
H1' 0.3494(2) -0.3060(4) 0.16594(12) 0.034(7) Uiso calc R 1 . H
C2' 0.1980(2) -0.1684(4) 0.22577(12) 0.0287(4) Uani d . 1 . C
H2' 0.2029(2) -0.0738(4) 0.27613(12) 0.024(5) Uiso calc R 1 . H
O2' 0.15442(14) -0.3499(4) 0.25358(10) 0.0349(4) Uani d . 1 . O
H2O 0.101(5) -0.3344(4) 0.290(3) 0.14(2) Uiso calc R 1 . H
C3' 0.1047(2) -0.0895(4) 0.13421(13) 0.0306(4) Uani d . 1 . C
H3' 0.0171(2) -0.0242(4) 0.14420(13) 0.059(8) Uiso calc R 1 . H
O3' 0.0698(2) -0.2486(4) 0.07269(11) 0.0426(4) Uani d . 1 . O
H3O 0.030(3) -0.2096(5) 0.0204(5) 0.053(9) Uiso calc R 1 . H
C4' 0.2100(2) 0.0519(4) 0.10447(12) 0.0318(4) Uani d . 1 . C
H4' 0.1903(2) 0.0569(4) 0.03603(12) 0.032(6) Uiso calc R 1 . H
O4' 0.35364(15) -0.0272 0.13996(10) 0.0396(4) Uani d . 1 . O
C5' 0.2082(2) 0.2559(4) 0.14280(14) 0.0386(5) Uani d . 1 . C
H5' 0.2188(2) 0.2515(4) 0.21008(14) 0.040(6) Uiso calc R 1 . H
H5" 0.2889(2) 0.3297(4) 0.12946(14) 0.054(8) Uiso calc R 1 . H
O5' 0.0748(2) 0.3451(4) 0.10044(13) 0.0462(4) Uani d . 1 . O
H5O 0.068(4) 0.449(5) 0.126(3) 0.17(3) Uiso calc R 1 . H
C10 1.0833(2) -0.2027(4) 0.48825(13) 0.0341(4) Uani d . 1 . C
O10 1.1497(2) -0.1716(5) 0.42788(10) 0.0577(6) Uani d . 1 . O
C11 1.1605(2) -0.2172(4) 0.58850(13) 0.0324(4) Uani d . 1 . C
C12 1.0960(2) -0.2572(5) 0.66226(15) 0.0367(5) Uani d . 1 . C
H12 0.9965(2) -0.2824(5) 0.65037(15) 0.047(7) Uiso calc R 1 . H
C13 1.1767(2) -0.2606(5) 0.75348(15) 0.0398(5) Uani d . 1 . C
H13 1.1313(2) -0.2861(5) 0.80240(15) 0.048(8) Uiso calc R 1 . H
C14 1.3263(2) -0.2257(4) 0.77176(14) 0.0383(5) Uani d . 1 . C
C15 1.3929(2) -0.1905(5) 0.6984(2) 0.0428(5) Uani d . 1 . C
H15 1.4930(2) -0.1701(5) 0.7102(2) 0.048(7) Uiso calc R 1 . H
C16 1.3119(2) -0.1857(5) 0.60816(15) 0.0384(5) Uani d . 1 . C
H16 1.3577(2) -0.1613(5) 0.55935(15) 0.039(7) Uiso calc R 1 . H
O17 1.4152(2) -0.2169(4) 0.85798(11) 0.0532(5) Uani d . 1 . O
C18 1.3599(4) -0.2806(9) 0.9362(2) 0.0799(13) Uani d . 1 . C
H18 1.4340(4) -0.2663(9) 0.9925(2) 0.103(15) Uiso calc R 1 . H
H18A 1.3320(4) -0.4141(9) 0.9279(2) 0.15(3) Uiso calc R 1 . H
H18B 1.2766(4) -0.2041(9) 0.9406(2) 0.067(10) Uiso calc R 1 . H
O1W 0.7417(2) -0.1657(5) 0.61514(12) 0.0562(5) Uani d . 1 . O
H1W 0.682(4) -0.140(6) 0.557(2) 0.059(8) Uiso d . 1 . H
H2W 0.749(4) -0.050(8) 0.648(2) 0.071(11) Uiso d . 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C6 . 1.337(2) ?
N1 C2 . 1.345(3) ?
C2 N3 . 1.325(2) ?
N3 C4 . 1.333(2) ?
C4 N9 . 1.376(2) ?
C4 C5 . 1.383(3) ?
C5 N7 . 1.384(2) ?
C5 C6 . 1.410(2) ?
C6 N6 . 1.382(2) ?
N6 C10 . 1.388(2) ?
N7 C8 . 1.318(2) ?
C8 N9 . 1.368(2) ?
N9 C1' . 1.454(2) ?
C1' O4' . 1.412(2) ?
C1' C2' . 1.522(2) ?
C2' O2' . 1.409(3) ?
C2' C3' . 1.531(2) ?
C3' O3' . 1.414(2) ?
C3' C4' . 1.523(3) ?
C4' O4' . 1.444(2) ?
C4' C5' . 1.520(3) ?
C5' O5' . 1.413(3) ?
C10 O10 . 1.211(3) ?
C10 C11 . 1.491(3) ?
C11 C12 . 1.381(3) ?
C11 C16 . 1.406(3) ?
C12 C13 . 1.383(3) ?
C13 C14 . 1.395(3) ?
C14 O17 . 1.353(2) ?
C14 C15 . 1.382(3) ?
C15 C16 . 1.373(3) ?
O17 C18 . 1.430(4) ?