#------------------------------------------------------------------------------
#$Date: 2017-03-24 18:57:08 +0200 (Fri, 24 Mar 2017) $
#$Revision: 194481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/16/2001688.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001688
loop_
_publ_author_name
'Bhat, B.'
'Wilson, S. R.'
'Leonard, N. J.'
_publ_section_title
;
 Structure of a covalently linked cross-section representative of a
 hydrogen-bonded dA^. ^dT base pair
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              921
_journal_page_last               924
_journal_paper_doi               10.1107/S0108270192012009
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C26 H28 N8 O9,C2 H3 N1,H2 O1'
_chemical_formula_sum            'C28 H33 N9 O10'
_chemical_formula_weight         655.63
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.7(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.659(2)
_cell_length_b                   15.097(3)
_cell_length_c                   17.138(5)
_cell_volume                     1454.2(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.109
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             688
_cod_data_source_file            gr1001.cif
_cod_data_source_block           gr1001_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_cell_volume        1454.0(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2001688
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
N(1) .0190(10) .5432(7) .2332(4) .029(4) 0
C(2) -.061(2) .5304(7) .1589(5) .029(2) 0
N(3) .0630(10) .5736 .1081(3) .036(4) 0
C(3a) .2450(10) .6190(7) .1529(4) .020(2) 0
N(4) .4100(10) .6696(7) .1257(3) .029(4) 0
C(5) .565(2) .7023(7) .1815(5) .028(2) 0
N(6) .5590(10) .6862(6) .2590(3) .022(4) 0
C(6a) .7010(10) .7112(7) .3249(5) .026(2) 0
N(7) .9050(10) .7569(6) .3525(3) .023(4) 0
C(8) 1.0470(10) .8100(7) .3130(5) .022(2) 0
O(8) 1.0110(10) .8211(6) .2423(3) .034(4) 0
N(9) 1.2300(10) .8488(6) .3611(3) .023(4) 0
C(10) 1.2560(10) .8382(7) .4418(5) .025(2) 0
C(11) 1.1100(10) .7888(7) .4806(4) .021(2) 0
C(11a) .9240(10) .7461(7) .4362(5) .023(2) 0
N(12) .7530(10) .6949(6) .4570(4) .026(4) 0
C(12a) .6130(10) .6729(7) .3870(5) .024(2) 0
N(13) .4130(10) .6237(7) .3670(4) .028(4) 0
C(13a) .3820(10) .6325(7) .2887(5) .023(2) 0
C(13b) .2130(10) .5986(7) .2298(5) .024(2) 0
C(1') .0210(10) .5768(7) .0217(4) .025(2) 0
O(1') -.1931(9) .5291(6) -.0003(3) .028(3) 0
C(2') .2120(10) .5306(7) -.0196(4) .025(2) 0
C(3') .0710(10) .5019(7) -.0952(4) .022 0
O(3') .0254(10) .5786(6) -.1458(3) .030(3) 0
C(4') -.168(2) .4768(7) -.0699(5) .026(2) 0
C(5') -.167(2) .3795(8) -.0497(6) .045(3) 0
O(5') -.3923(9) .3538(6) -.0256(3) .031(3) 0
C(6') -.380(2) .2873(8) .0265(5) .029(2) 0
O(6') -.1970(10) .2577(6) .0581(3) .039(4) 0
C(7') -.622(2) .2544(8) .0395(6) .045(3) 0
C(8') .198(2) .5996(8) -.1889(5) .037(2) 0
O(8') .3760(10) .5588(7) -.1896(3) .060(5) 0
C(9') .136(2) .6833(8) -.2346(6) .050(3) 0
C(1'') 1.3740(10) .9157(7) .3236(5) .023(2) 0
O(1'') 1.5951(9) .9252(6) .3701(3) .024(3) 0
C(2'') 1.2590(10) 1.0061(7) .3212(5) .026(2) 0
C(3'') 1.3730(10) 1.0499(7) .3950(5) .023(2) 0
O(3'') 1.3640(10) 1.1439(6) .3904(4) .032(3) 0
C(4'') 1.6210(10) 1.0154(7) .3983(4) .022(2) 0
C(5'') 1.774(2) 1.0164(8) .4764(5) .030(2) 0
O(5'') 1.6580(10) .9752(6) .5373(3) .032(4) 0
C(14) 1.137(2) .7810(8) .5689(5) .034(2) 0
N(41) 1.477(2) 1.4039(9) .1714(7) .097(9) 0
C(41) 1.404(2) 1.3844(9) .2281(7) .054(3) 0
C(42) 1.295(2) 1.3571(9) .2982(7) .064(3) 3
O(43) 1.178(3) .9790(10) .6370(10) .208(9) 2
H(2) -.1962 .4936 .1423 ? 0
H(5) .6896 .7397 .1666 ? 0
H(10) 1.3858 .8679 .4719 ? 0
H(1') .0179 .6381 .0068 ? 0
H(2'a) .2778 .4808 .0101 ? 0
H(2'b) .3369 .5708 -.0290 ? 0
H(3') .1488 .4564 -.1217 ? 0
H(4') -.2965 .4875 -.1106 ? 0
H(5'a) -.0435 .3682 -.0076 ? 0
H(5'b) -.1382 .3456 -.0950 ? 0
H(7'a) -.6069 .2069 .0771 ? 0
H(7'b) -.7037 .2333 -.0093 ? 0
H(7'c) -.7119 .3018 .0591 ? 0
H(9'a) .2623 .6977 -.2654 ? 0
H(9'b) .1161 .7309 -.1989 ? 0
H(9'c) -.0088 .6747 -.2688 ? 0
H(1'') 1.3876 .8956 .2712 ? 0
H(2a) 1.0902 1.0014 .3214 ? 0
H(2b) 1.2929 1.0384 .2755 ? 0
H(3'') 1.2950 1.0372 .4406 ? 0
H(O3) 1.32(2) 1.169(6) .437(5) ? 0
H(4'') 1.7062 1.0549 .3676 ? 0
H(5a) 1.8098 1.0768 .4910 ? 0
H(5b) 1.9194 .9853 .4713 ? 0
H(O5) 1.720(10) 1.023(5) .606(5) ? 0
H(14a) 1.2742 .8141 .5907 ? 0
H(14b) 1.1577 .7198 .5835 ? 0
H(14c) .9978 .8039 .5886 ? 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) N(1) C(13b) 103.5(7)
C(2) N(3) C(3a) 106.8(6)
C(3a) N(3) C(1') 124.2(6)
N(3) C(3a) C(13b) 104.2(7)
C(3a) N(4) C(5) 113.3(7)
C(5) N(6) C(6a) 133.1(8)
C(6a) N(6) C(13a) 103.3(6)
N(6) C(6a) C(12a) 107.3(8)
C(6a) N(7) C(8) 129.8(7)
C(8) N(7) C(11a) 125.5(7)
N(7) C(8) N(9) 113.4(7)
C(8) N(9) C(10) 122.3(7)
C(10) N(9) C(1'') 120.8(7)
C(10) C(11) C(11a) 117.2(7)
C(11a) C(11) C(14) 119.8(8)
N(7) C(11a) N(12) 111.5(7)
C(11a) N(12) C(12a) 105.4(7)
C(6a) C(12a) N(13) 113.9(7)
C(12a) N(13) C(13a) 101.8(7)
N(6) C(13a) C(13b) 113.4(7)
N(1) C(2) N(3) 114.0(8)
C(2) N(3) C(1') 129.0(6)
N(3) C(3a) N(4) 126.4(7)
N(4) C(3a) C(13b) 129.4(8)
N(4) C(5) N(6) 123.6(8)
C(5) N(6) C(13a) 123.6(7)
N(6) C(6a) N(7) 144.3(8)
N(7) C(6a) C(12a) 108.3(7)
C(6a) N(7) C(11a) 104.3(7)
N(7) C(8) O(8) 122.1(8)
O(8) C(8) N(9) 124.6(8)
C(8) N(9) C(1'') 116.1(6)
N(9) C(10) C(11) 124.1(8)
C(10) C(11) C(14) 123.0(8)
N(7) C(11a) C(11) 117.3(8)
C(11) C(11a) N(12) 131.1(7)
C(6a) C(12a) N(12) 110.3(8)
N(12) C(12a) N(13) 135.7(8)
N(6) C(13a) N(13) 113.6(7)
N(13) C(13a) C(13b) 133.0(8)
N(1) C(13b) C(3a) 111.4(7)
C(3a) C(13b) C(13a) 116.7(8)
N(3) C(1') C(2') 114.3(7)
C(1') O(1') C(4') 109.4(6)
C(2') C(3') O(3') 108.9(8)
O(3') C(3') C(4') 105.7(7)
O(1') C(4') C(3') 105.9(7)
C(3') C(4') C(5') 109.3(8)
C(5') O(5') C(6') 114.5(7)
O(5') C(6') C(7') 111.7(8)
O(3') C(8') O(8') 124.0(10)
O(8') C(8') C(9') 125.2(10)
N(9) C(1'') C(2'') 111.8(7)
C(1'') O(1'') C(4'') 109.5(7)
C(2'') C(3'') O(3'') 112.6(7)
O(3'') C(3'') C(4'') 111.9(7)
O(1'') C(4'') C(5'') 109.4(8)
C(4'') C(5'') O(5'') 112.2(7)
N(1) C(13b) C(13a) 131.8(7)
N(3) C(1') O(1') 106.5(6)
O(1') C(1') C(2') 105.8(8)
C(1') C(2') C(3') 101.4(6)
C(2') C(3') C(4') 103.1(6)
C(3') O(3') C(8') 115.6(7)
O(1') C(4') C(5') 109.8(7)
C(4') C(5') O(5') 110.5(8)
O(5') C(6') O(6') 123.8(8)
O(6') C(6') C(7') 124.5(9)
O(3') C(8') C(9') 110.3(9)
N(9) C(1'') O(1'') 108.6(7)
O(1'') C(1'') C(2'') 105.9(8)
C(1'') C(2'') C(3'') 103.7(7)
C(2'') C(3'') C(4'') 100.7(7)
O(1'') C(4'') C(3'') 104.8(7)
C(3'') C(4'') C(5'') 118.0(7)
N(41) C(41) C(42) 176.0(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(2) 1.320(10)
N(3) C(3a) 1.390(10)
N(4) C(5) 1.320(10)
N(6) C(6a) 1.360(10)
N(7) C(8) 1.370(10)
C(8) N(9) 1.380(10)
C(10) C(11) 1.340(10)
C(11) C(11a) 1.390(10)
C(6a) C(12a) 1.350(10)
C(12a) N(13) 1.360(10)
N(13) C(13a) 1.338(10)
C(3a) C(13b) 1.390(10)
N(3) C(1') 1.472(9)
C(1') C(2') 1.530(10)
C(3') O(3') 1.450(10)
C(3') C(4') 1.510(10)
C(5') O(5') 1.440(10)
C(6') O(6') 1.200(10)
O(3') C(8') 1.330(10)
C(8') C(9') 1.51(2)
C(1'') O(1'') 1.412(9)
C(2'') C(3'') 1.500(10)
O(1'') C(4'') 1.450(10)
C(4'') C(5'') 1.510(10)
C(11) C(14) 1.510(10)
C(41) C(42) 1.47(2)
C(2) N(3) 1.350(10)
C(3a) N(4) 1.340(10)
C(5) N(6) 1.350(10)
C(6a) N(7) 1.380(10)
C(8) O(8) 1.216(10)
N(9) C(10) 1.383(10)
N(7) C(11a) 1.434(10)
C(11a) N(12) 1.320(10)
N(12) C(12a) 1.400(10)
N(6) C(13a) 1.430(10)
N(1) C(13b) 1.390(10)
C(13a) C(13b) 1.400(10)
C(1') O(1') 1.420(10)
C(2') C(3') 1.500(10)
O(1') C(4') 1.450(10)
C(4') C(5') 1.51(2)
O(5') C(6') 1.340(10)
C(6') C(7') 1.500(10)
C(8') O(8') 1.180(10)
N(9) C(1'') 1.490(10)
C(1'') C(2'') 1.510(10)
C(3'') O(3'') 1.420(10)
C(3'') C(4'') 1.500(10)
C(5'') O(5'') 1.440(10)
N(41) C(41) 1.14(2)
