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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001360.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_2001360
loop_
_publ_author_name
'Wang, B.'
'Takusagawa, F.'
'Mertes, M. P.'
'Bowman-James, K.'
_publ_section_title
;
 Structure of the product from a novel cyclization reaction involving a
 C(6)-substituted uridine analog
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1568
_journal_page_last               1571
_journal_paper_doi               10.1107/S0108270193004123
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C25 H31 N3 O6'
_chemical_formula_weight         469.54
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 41n 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.577(2)
_cell_length_b                   12.577(2)
_cell_length_c                   29.893(4)
_cell_volume                     4728.5(12)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.79
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             2000
_cod_data_source_file            hh1000.cif
_cod_data_source_block           hh1000_structure_1_of_1
_cod_original_cell_volume        4729.0(10)
_cod_database_code               2001360
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) .2614(2) -.0796(2) .58827(9)
C(2) .3541(3) -.1296(3) .59990(10)
N(3) .3451(2) -.2369(2) .61185(9)
C(4) .2544(3) -.2876(3) .62420(10)
C(5) .1539(3) -.2252(3) .62000(10)
C(6) .1588(3) -.1354(3) .58560(10)
C(7) .1334(3) -.1731(3) .53800(10)
C(8) .0127(3) -.1702(4) .53630(10)
C(9) -.0155(3) -.0678(3) .56070(10)
C(10) .0623(3) -.0646(3) .59980(10)
N(11) .0188(2) -.1154(2) .64071(8)
C(12) -.0329(3) -.0412(3) .67170(10)
C(13) .0438(3) .0468(3) .68750(10)
C(14) .1498(3) .0003(3) .70035(9)
C(15) .2222(3) .0651(4) .72390(10)
C(16) .3187(4) .0253(5) .73840(10)
C(17) .3439(3) -.0807(4) .73080(10)
C(18) .2740(3) -.1433(3) .70720(10)
C(19) .1782(3) -.1035(3) .69039(9)
C(20) .1066(2) -.1741(3) .66250(10)
O(2) .4409(2) -.0882(2) .59946(8)
O(4) .2561(2) -.3792(2) .63730(10)
C(1') .2684(3) .0282(3) .57090(10)
C(2') .3067(3) .1138(3) .60360(10)
C(3') .3750(3) .1876(3) .57570(10)
C(4') .3829(3) .1371(3) .52930(10)
C(5') .4963(4) .1218(4) .51300(10)
C(6') .2477(4) .2849(3) .61210(10)
C(7') .1541(6) .3525(6) .6006(3)
C(8') .3020(7) .3265(6) .6524(2)
O(1') .3384(2) .0314(2) .53342(7)
O(2') .2185(2) .1778(2) .61695(9)
O(3') .3166(3) .2835(2) .57420(10)
O(5') .5617(2) .0689(3) .54500(10)
H(3) .409(3) -.281(3) .6160(10)
H(5) .112(3) -.277(3) .6100(10)
H(7a) .167(3) -.243(3) .5340(10)
H(7b) .172(3) -.125(3) .5170(10)
H(8a) -.011(3) -.224(4) .5510(10)
H(8b) -.010(3) -.188(3) .5060(10)
H(9a) -.086(3) -.059(3) .5720(10)
H(9b) -.001(3) -.001(4) .5420(10)
H(10) .080(3) -.003(3) .6060(10)
H(12a) -.059(3) -.087(3) .6950(10)
H(12b) -.088(3) -.003(2) .6580(10)
H(13a) .000(3) .078(3) .7170(10)
H(13b) .067(3) .099(3) .6620(10)
H(15) .202(3) .128(3) .7320(10)
H(16) .366(3) .074(3) .7530(10)
H(17) .401(4) -.115(3) .7460(10)
H(18) .288(3) -.221(3) .7040(10)
H(20) .079(2) -.229(3) .6815(9)
H(1') .191(2) .051(2) .5619(8)
H(2') .345(4) .078(2) .6270(10)
H(3') .446(5) .206(4) .590(2)
H(4') .332(3) .182(3) .5060(10)
H(5'a) .523(3) .197(4) .5060(10)
H(5'b) .493(3) .085(3) .4850(10)
H(7'a) .115(5) .330(4) .580(2)
H(7'b) .166(9) .440(10) .590(4)
H(7'c) .110(5) .360(5) .622(2)
H(8'a) .365(5) .292(5) .657(2)
H(8'b) .262(3) .315(3) .6750(10)
H(8'c) .322(5) .410(6) .655(2)
H(O5') .515(5) .001(5) .563(2)
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(6) 122.8(3)
C(2) N(1) C(1') 117.9(3)
C(6) N(1) C(1') 118.6(3)
N(1) C(2) N(3) 116.0(3)
N(1) C(2) O(2) 124.6(3)
N(3) C(2) O(2) 119.4(3)
C(2) N(3) C(4) 126.1(3)
N(3) C(4) C(5) 116.2(3)
N(3) C(4) O(4) 121.2(3)
C(5) C(4) O(4) 122.7(3)
C(4) C(5) C(6) 114.3(3)
C(4) C(5) C(20) 118.4(3)
C(6) C(5) C(20) 105.2(3)
N(1) C(6) C(5) 110.6(3)
N(1) C(6) C(7) 112.4(3)
N(1) C(6) C(10) 113.2(3)
C(5) C(6) C(7) 112.8(3)
C(5) C(6) C(10) 101.9(3)
C(7) C(6) C(10) 105.4(3)
C(6) C(7) C(8) 103.5(3)
C(7) C(8) C(9) 103.6(3)
C(8) C(9) C(10) 103.9(3)
C(6) C(10) C(9) 106.0(3)
C(6) C(10) N(11) 105.3(3)
C(9) C(10) N(11) 112.6(3)
C(10) N(11) C(12) 114.2(3)
C(10) N(11) C(20) 107.6(2)
C(12) N(11) C(20) 111.8(3)
N(11) C(12) C(13) 111.8(3)
C(12) C(13) C(14) 110.7(3)
C(13) C(14) C(15) 118.3(3)
C(13) C(14) C(19) 122.6(3)
C(15) C(14) C(19) 119.0(3)
C(14) C(15) C(16) 120.9(4)
C(15) C(16) C(17) 119.8(4)
C(16) C(17) C(18) 119.1(4)
C(17) C(18) C(19) 122.0(4)
C(14) C(19) C(18) 118.8(3)
C(14) C(19) C(20) 121.2(3)
C(5) C(20) N(11) 97.7(2)
C(5) C(20) C(19) 118.(2)
N(11) C(20) C(19) 113.2(3)
N(1) C(1') C(2') 116.5(3)
N(1) C(1') O(1') 110.1(3)
C(2') C(1') O(1') 106.7(3)
C(1') C(2') C(3') 104.9(3)
C(1') C(2') O(2') 109.3(3)
C(3') C(2') O(2') 104.4(3)
C(2') C(3') C(4') 106.4(3)
C(2') C(3') O(3') 104.3(3)
C(4') C(3') O(3') 111.1(3)
C(3') C(4') C(5') 113.9(3)
C(3') C(4') O(1') 106.2(3)
C(5') C(4') O(1') 105.9(3)
C(4') C(5') O(5') 112.7(3)
C(7') C(6') C(8') 110.5(5)
C(7') C(6') O(2') 111.3(4)
C(7') C(6') O(3') 107.6(4)
C(8') C(6') O(2') 112.1(4)
C(8') C(6') O(3') 111.8(5)
O(2') C(6') O(3') 103.3(3)
C(1') O(1') C(4') 109.4(2)
C(2') O(2') C(6') 108.0(3)
C(3') O(3') C(6') 107.5(3)
C(18) C(19) C(20) 120.0(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(2) 1.370(4)
N(1) C(6) 1.471(4)
N(1) C(1') 1.454(4)
C(2) N(3) 1.401(4)
C(2) O(2) 1.210(4)
N(3) C(4) 1.358(4)
C(4) C(5) 1.493(5)
C(4) O(4) 1.217(4)
C(5) C(6) 1.529(4)
C(5) C(20) 1.543(5)
C(6) C(7) 1.531(5)
C(6) C(10) 1.564(5)
C(7) C(8) 1.519(6)
C(8) C(9) 1.523(6)
C(9) C(10) 1.525(5)
C(10) N(11) 1.484(4)
N(11) C(12) 1.467(5)
N(11) C(20) 1.479(4)
C(12) C(13) 1.543(5)
C(13) C(14) 1.506(5)
C(14) C(15) 1.410(5)
C(14) C(19) 1.386(5)
C(15) C(16) 1.383(6)
C(16) C(17) 1.389(8)
C(17) C(18) 1.376(6)
C(18) C(19) 1.399(5)
C(19) C(20) 1.515(5)
C(1') C(2') 1.532(5)
C(1') O(1') 1.425(4)
C(2') C(3') 1.515(5)
C(2') O(2') 1.427(5)
C(3') C(4') 1.529(5)
C(3') O(3') 1.414(5)
C(4') C(5') 1.519(6)
C(4') O(1') 1.448(4)
C(5') O(5') 1.426(6)
C(6') C(7') 1.493(9)
C(6') C(8') 1.480(8)
C(6') O(2') 1.404(5)
C(6') O(3') 1.426(6)
N(3) H(3) 0.99(3)
C(5) H(5) 0.89(4)
C(7) H(7a) 0.98(4)
C(7) H(7b) 1.00(4)
C(8) H(8a) 0.86(4)
C(8) H(8b) 0.98(4)
C(9) H(9a) 0.96(4)
C(9) H(9b) 1.03(5)
C(10) H(10) 0.83(4)
C(12) H(12a) 0.96(3)
C(12) H(12b) 0.94(3)
C(13) H(13a) 1.11(4)
C(13) H(13b) 1.05(4)
C(15) H(15) 0.87(4)
C(16) H(16) 0.96(4)
C(17) H(17) 0.95(5)
C(18) H(18) 1.00(4)
C(20) H(20) 0.96(3)
C(1') H(1') 1.05(3)
C(2') H(2') 0.96(4)
C(3') H(3') 1.02(6)
C(4') H(4') 1.10(4)
C(5') H(5'a) 1.03(5)
C(5') H(5'b) 0.96(4)
C(7') H(7'a) 0.84(6)
C(7') H(7'b) 1.16(12)
C(7') H(7'c) 0.85(6)
C(8') H(8'a) 0.91(7)
C(8') H(8'b) 0.86(4)
C(8') H(8'c) 1.08(7)
O(5') H(O5') 1.17(6)
