#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008438.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_2008438
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
N^3^-Benzoyl-2',3'-di-O-benzoyluridine
;
_space_group_IT_number           3
_symmetry_space_group_name_Hall  'P 2y'
_symmetry_space_group_name_H-M   'P 1 2 1'
_[local]_cod_cif_authors_sg_H-M  'P 2'
loop_
_publ_author_name
  'S. Kolappan'
  'T. P. Seshadri'
_chemical_formula_moiety  'C30 H24 N2 O9'
_chemical_formula_sum  'C30 H24 N2 O9'
_chemical_formula_weight  556.51
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
_cell_length_a  14.202(2)
_cell_length_b  5.737(3)
_cell_length_c  33.319(5)
_cell_angle_alpha  90.00(2)
_cell_angle_beta  92.93(2)
_cell_angle_gamma  90.00(3)
_cell_volume  2711.5(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.363
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0407
_refine_ls_wR_factor_obs  0.1174
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
  N1A 0.5198(2) 0.9501(7) 0.39547(7) 0.0365(6) Uani d . 1 . N
  C2A 0.4780(2) 1.1014(8) 0.36737(9) 0.0388(7) Uani d . 1 . C
  O2A 0.4957(2) 1.1024(7) 0.33264(7) 0.0584(7) Uani d . 1 . O
  N3A 0.4119(2) 1.2514(7) 0.38264(7) 0.0400(6) Uani d . 1 . N
  C4A 0.3936(2) 1.2761(9) 0.42345(9) 0.0428(8) Uani d . 1 . C
  O4A 0.3430(2) 1.4366(7) 0.43344(7) 0.0566(7) Uani d . 1 . O
  C5A 0.4363(2) 1.1029(9) 0.44894(9) 0.0469(9) Uani d . 1 . C
  H5A 0.4224(2) 1.0978(9) 0.47590(9) 0.047(10) Uiso calc R 1 . H
  C6A 0.4962(2) 0.9476(8) 0.43467(9) 0.0421(8) Uani d . 1 . C
  H6A 0.5224(2) 0.8348(8) 0.45188(9) 0.046(10) Uiso calc R 1 . H
  C1'A 0.5869(2) 0.7764(8) 0.37952(9) 0.0379(7) Uani d . 1 . C
  H1'A 0.5643(2) 0.7274(8) 0.35253(9) 0.035(9) Uiso calc R 1 . H
  C2'A 0.6866(2) 0.8735(7) 0.37788(9) 0.0376(7) Uani d . 1 . C
  H2'A 0.6886(2) 1.0425(7) 0.37382(9) 0.033(8) Uiso calc R 1 . H
  O2'A 0.7275(2) 0.7422(6) 0.34626(6) 0.0431(6) Uani d . 1 . O
  C3'A 0.7296(2) 0.7948(7) 0.41880(9) 0.0358(6) Uani d . 1 . C
  H3'A 0.7101(2) 0.9001(7) 0.44001(9) 0.037(9) Uiso calc R 1 . H
  O3'A 0.82925(14) 0.7698(6) 0.42082(7) 0.0401(5) Uani d . 1 . O
  C4'A 0.6860(2) 0.5555(8) 0.42385(9) 0.0381(7) Uani d . 1 . C
  H4'A 0.7208(2) 0.4422(8) 0.40832(9) 0.029(8) Uiso calc R 1 . H
  O4'A 0.59137(14) 0.5821 0.40509(7) 0.0414(5) Uani d . 1 . O
  C5'A 0.6818(2) 0.4689(8) 0.46603(10) 0.0450(8) Uani d . 1 . C
  H5'A 0.6502(2) 0.3189(8) 0.46610(10) 0.043(10) Uiso calc R 1 . H
  H5A' 0.7452(2) 0.4486(8) 0.47776(10) 0.051(11) Uiso calc R 1 . H
  O5'A 0.6320(2) 0.6314(7) 0.48912(7) 0.0540(7) Uani d . 1 . O
  H5OA 0.630(3)  0.583(3)  0.5122(3) 0.055(12) Uiso calc R 1 . H
  C10A 0.3644(2) 1.4171(8) 0.35485(10) 0.0417(7) Uani d . 1 . C
  O10A 0.4084(2) 1.5732(8) 0.34150(10) 0.0700(9) Uani d . 1 . O
  C11A 0.2635(2) 1.3772(8) 0.34510(9) 0.0422(7) Uani d . 1 . C
  C12A 0.2146(3) 1.5481(10) 0.32360(13) 0.0630(11) Uani d . 1 . C
  H12A 0.2460(3) 1.6807(10) 0.31537(13) 0.13(3)  Uiso calc R 1 . H
  C13A 0.1193(3) 1.5229(12) 0.3143(2) 0.081(2) Uani d . 1 . C
  H13A 0.0866(3) 1.6397(12) 0.3001(2) 0.13(3)  Uiso calc R 1 . H
  C14A 0.0726(3) 1.3280(12) 0.3258(2) 0.081(2) Uani d . 1 . C
  H14A 0.0084(3) 1.3118(12) 0.3193(2) 0.12(2)  Uiso calc R 1 . H
  C15A 0.1207(3) 1.1548(11) 0.34703(15) 0.0700(12) Uani d . 1 . C
  H15A 0.0888(3) 1.0223(11) 0.35494(15) 0.17(3)  Uiso calc R 1 . H
  C16A 0.2166(2) 1.1774(9) 0.35667(11) 0.0509(8) Uani d . 1 . C
  H16A 0.2492(2) 1.0599(9) 0.37074(11) 0.053(11) Uiso calc R 1 . H
  C20A 0.8027(2) 0.8377(9) 0.32885(10) 0.0460(8) Uani d . 1 . C
  O20A 0.8385(2) 1.0168(7) 0.34009(9) 0.0659(8) Uani d . 1 . O
  C21A 0.8329(2) 0.6909(9) 0.29509(9) 0.0475(8) Uani d . 1 . C
  C22A 0.9042(3) 0.7761(11) 0.27184(11) 0.0595(11) Uani d . 1 . C
  H22A 0.9322(3) 0.9189(11) 0.27814(11) 0.054(12) Uiso calc R 1 . H
  C23A 0.9334(3) 0.6499(13) 0.23966(12) 0.074(2) Uani d . 1 . C
  H23A 0.9811(3) 0.7068(13) 0.22427(12) 0.080(15) Uiso calc R 1 . H
  C24A 0.8918(4) 0.4401(13) 0.23038(13) 0.081(2) Uani d . 1 . C
  H24A 0.9123(4) 0.3538(13) 0.20887(13) 0.094(17) Uiso calc R 1 . H
  C25A 0.8196(4) 0.3546(11) 0.25257(13) 0.0722(13) Uani d . 1 . C
  H25A 0.7910(4) 0.2135(11) 0.24563(13) 0.12(2)  Uiso calc R 1 . H
  C26A 0.7903(3) 0.4805(9) 0.28522(12) 0.0598(10) Uani d . 1 . C
  H26A 0.7422(3) 0.4236(9) 0.30040(12) 0.077(15) Uiso calc R 1 . H
  C30A 0.8797(2) 0.9606(8) 0.43245(10) 0.0398(7) Uani d . 1 . C
  O30A 0.8440(2) 1.1438(7) 0.43950(9) 0.0584(7) Uani d . 1 . O
  C31A 0.9828(2) 0.9110(8) 0.43566(10) 0.0411(7) Uani d . 1 . C
  C32A 1.0415(3) 1.0801(9) 0.45265(11) 0.0515(9) Uani d . 1 . C
  H32A 1.0166(3) 1.2210(9) 0.46095(11) 0.053(11) Uiso calc R 1 . H
  C33A 1.1374(3) 1.0393(10) 0.45728(13) 0.0625(11) Uani d . 1 . C
  H33A 1.1768(3) 1.1520(10) 0.46914(13) 0.14(3)  Uiso calc R 1 . H
  C34A 1.1746(3) 0.8336(10) 0.44446(14) 0.0640(11) Uani d . 1 . C
  H34A 1.2392(3) 0.8071(10) 0.44763(14) 0.101(18) Uiso calc R 1 . H
  C35A 1.1162(3) 0.6652(10) 0.4268(2) 0.0664(11) Uani d . 1 . C
  H35A 1.1417(3) 0.5273(10) 0.4175(2) 0.17(4)  Uiso calc R 1 . H
  C36A 1.0196(3) 0.7025(9) 0.42297(13) 0.0542(9) Uani d . 1 . C
  H36A 0.9799(3) 0.5877(9) 0.41194(13) 0.061(12) Uiso calc R 1 . H
  N1B 0.9628(2) 0.8273(7) 0.10175(7) 0.0387(6) Uani d . 1 . N
  C2B 0.9982(2) 0.9823(7) 0.13070(9) 0.0385(7) Uani d . 1 . C
  O2B 0.9706(2) 0.9901(7) 0.16432(7) 0.0534(6) Uani d . 1 . O
  N3B 1.0671(2) 1.1302(7) 0.11807(8) 0.0412(6) Uani d . 1 . N
  C4B 1.0957(2) 1.1548(9) 0.07895(10) 0.0457(8) Uani d . 1 . C
  O4B 1.1524(2) 1.3065(7) 0.07121(8) 0.0621(8) Uani d . 1 . O
  C5B 1.0561(2) 0.9828(9) 0.05144(10) 0.0522(9) Uani d . 1 . C
  H5B 1.0738(2) 0.9805(9) 0.02496(10) 0.061(12) Uiso calc R 1 . H
  C6B 0.9944(2) 0.8273(9) 0.06379(9) 0.0441(8) Uani d . 1 . C
  H6B 0.9718(2) 0.7141(9) 0.04578(9) 0.049(10) Uiso calc R 1 . H
  C1'B 0.8899(2) 0.6629(8) 0.11536(9) 0.0401(7) Uani d . 1 . C
  H1'B 0.9052(2) 0.6157(8) 0.14320(9) 0.033(8) Uiso calc R 1 . H
  C2'B 0.7924(2) 0.7722(8) 0.11210(10) 0.0429(7) Uani d . 1 . C
  H2'B 0.7944(2) 0.9429(8) 0.11331(10) 0.051(11) Uiso calc R 1 . H
  O2'B 0.7365(2) 0.6724(7) 0.14216(8) 0.0552(6) Uani d . 1 . O
  C3'B 0.7541(2) 0.6810(8) 0.07141(10) 0.0416(7) Uani d . 1 . C
  H3'B 0.7750(2) 0.7794(8) 0.04953(10) 0.047(10) Uiso calc R 1 . H
  O3'B 0.6543(2) 0.6542(7) 0.06876(9) 0.0559(7) Uani d . 1 . O
  C4'B 0.7974(2) 0.4408(8) 0.06956(10) 0.0423(7) Uani d . 1 . C
  H4'B 0.7594(2) 0.3322(8) 0.08469(10) 0.047(10) Uiso calc R 1 . H
  O4'B 0.8886(2) 0.4663(6) 0.09019(7) 0.0438(5) Uani d . 1 . O
  C5'B 0.8091(3) 0.3431(9) 0.02821(11) 0.0521(9) Uani d . 1 . C
  H5'B 0.8415(3) 0.1944(9) 0.03016(11) 0.061(12) Uiso calc R 1 . H
  H5B' 0.7478(3) 0.3184(9) 0.01469(11) 0.072(14) Uiso calc R 1 . H
  O5'B 0.8620(2) 0.5025(7) 0.00610(8) 0.0628(8) Uani d . 1 . O
  H5OB 0.866(3)  0.454(4)  -0.0169(4) 0.075(15) Uiso calc R 1 . H
  C10B 1.1092(2) 1.2834(8) 0.14981(10) 0.0441(8) Uani d . 1 . C
  O10B 1.0824(2) 1.4789(7) 0.15232(10) 0.0691(8) Uani d . 1 . O
  C11B 1.1813(3) 1.1727(9) 0.17662(11) 0.0525(9) Uani d . 1 . C
  C12B 1.2281(4) 0.9742(11) 0.1665(2) 0.0810(15) Uani d . 1 . C
  H12B 1.2125(4) 0.9013(11) 0.1421(2) 0.14(3)  Uiso calc R 1 . H
  C13B 1.2977(5) 0.8809(15) 0.1918(2) 0.111(2) Uani d . 1 . C
  H13B 1.3321(5) 0.7522(15) 0.1839(2) 0.13(3)  Uiso calc R 1 . H
  C14B 1.3158(5) 0.9807(19) 0.2289(2) 0.120(3) Uani d . 1 . C
  H14B 1.3595(5) 0.9130(19) 0.2470(2) 0.11(2)  Uiso calc R 1 . H
  C15B 1.2708(6) 1.174(2)  0.2388(2) 0.142(4) Uani d . 1 . C
  H15B 1.2844(6) 1.242(2)  0.2638(2) 0.16(3)  Uiso calc R 1 . H
  C16B 1.2040(4) 1.2762(15) 0.21268(15) 0.099(2) Uani d . 1 . C
  H16B 1.1748(4) 1.4145(15) 0.21966(15) 0.084(17) Uiso calc R 1 . H
  C20B 0.7032(3) 0.8149(10) 0.17003(14) 0.0646(11) Uani d . 1 . C
  O20B 0.7266(4) 1.0111(10) 0.1728(2) 0.129(2) Uani d . 1 . O
  C21B 0.6373(3) 0.6960(11) 0.19588(12) 0.0642(12) Uani d . 1 . C
  C22B 0.6137(4) 0.8112(16) 0.23090(14) 0.089(2) Uani d . 1 . C
  H22B 0.6390(4) 0.9569(16) 0.23719(14) 0.11(3)  Uiso calc R 1 . H
  C23B 0.5516(4) 0.705(2)  0.2563(2) 0.104(3) Uani d . 1 . C
  H23B 0.5355(4) 0.779(2)  0.2798(2) 0.11(2)  Uiso calc R 1 . H
  C24B 0.5157(6) 0.499(2)  0.2466(2) 0.120(3) Uani d . 1 . C
  H24B 0.4751(6) 0.428(2)  0.2639(2) 0.18(4)  Uiso calc R 1 . H
  C25B 0.5365(6) 0.3863(18) 0.2122(3) 0.138(3) Uani d . 1 . C
  H25B 0.5084(6) 0.2437(18) 0.2058(3) 0.27(7)  Uiso calc R 1 . H
  C26B 0.5994(4) 0.4841(11) 0.1866(2) 0.090(2) Uani d . 1 . C
  H26B 0.6155(4) 0.4060(11) 0.1635(2) 0.095(18) Uiso calc R 1 . H
  C30B 0.6020(3) 0.8453(8) 0.06224(12) 0.0505(8) Uani d . 1 . C
  O30B 0.6360(2) 1.0310(7) 0.05659(14) 0.0869(12) Uani d . 1 . O
  C31B 0.4997(3) 0.7988(9) 0.06314(13) 0.0545(9) Uani d . 1 . C
  C32B 0.4363(3) 0.9629(11) 0.0500(2) 0.0823(15) Uani d . 1 . C
  H32B 0.4572(3) 1.1042(11) 0.0401(2) 0.11(2)  Uiso calc R 1 . H
  C33B 0.3399(4) 0.9197(15) 0.0513(2) 0.098(2) Uani d . 1 . C
  H33B 0.2969(4) 1.0283(15) 0.0407(2) 0.19(4)  Uiso calc R 1 . H
  C34B 0.3088(3) 0.7240(12) 0.0678(2) 0.089(2) Uani d . 1 . C
  H34B 0.2443(3) 0.7013(12) 0.0695(2) 0.16(3)  Uiso calc R 1 . H
  C35B 0.3698(4) 0.5573(14) 0.0819(3) 0.128(3) Uani d . 1 . C
  H35B 0.3475(4) 0.4216(14) 0.0934(3) 0.17(4)  Uiso calc R 1 . H
  C36B 0.4662(4) 0.5929(12) 0.0789(3) 0.110(3) Uani d . 1 . C
  H36B 0.5085(4) 0.4776(12) 0.0876(3) 0.18(4)  Uiso calc R 1 . H
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
  N1A 0.0341(13) 0.041(2) 0.0341(12) 0.0090(12) 0.0028(9) -0.0005(11)
  C2A 0.036(2) 0.042(2) 0.0375(15) 0.0033(14) 0.0001(11) 0.0021(14)
  O2A 0.074(2) 0.069(2) 0.0335(11) 0.020(2) 0.0135(11) 0.0078(12)
  N3A 0.0356(13) 0.048(2) 0.0360(12) 0.0063(13) -0.0006(10) 0.0012(12)
  C4A 0.0317(15) 0.059(2) 0.0377(15) 0.006(2) -0.0013(11) -0.010(2)
  O4A 0.0542(14) 0.068(2) 0.0465(12) 0.0253(14) -0.0058(10) -0.0141(13)
  C5A 0.043(2) 0.064(2) 0.0340(14) 0.014(2) -0.0007(12) -0.002(2)
  C6A 0.037(2) 0.054(2) 0.0347(14) 0.008(2) -0.0015(12) 0.0026(15)
  C1'A 0.0358(15) 0.039(2) 0.0388(14) 0.0068(14) 0.0050(11) -0.0007(14)
  C2'A 0.038(2) 0.035(2) 0.0398(15) 0.0054(14) 0.0053(12) -0.0005(13)
  O2'A 0.0424(11) 0.0465(14) 0.0416(11) 0.0036(11) 0.0114(9) -0.0035(10)
  C3'A 0.0324(15) 0.035(2) 0.0400(14) 0.0030(13) 0.0047(11) -0.0038(13)
  O3'A 0.0321(10) 0.0347(12) 0.0536(12) 0.0030(10) 0.0034(9) -0.0060(11)
  C4'A 0.033(2) 0.037(2) 0.043(2) 0.0037(14) 0.0006(12) -0.0024(14)
  O4'A 0.0348(11) 0.0388(13) 0.0503(12) 0.0010(10) 0.0011(9) 0.0017(11)
  C5'A 0.048(2) 0.037(2) 0.050(2) 0.010(2) 0.0067(14) 0.008(2)
  O5'A 0.0636(15) 0.060(2) 0.0390(11) 0.0207(14) 0.0078(11) 0.0084(12)
  C10A 0.043(2) 0.040(2) 0.042(2) 0.001(2) -0.0001(13) 0.0020(15)
  O10A 0.055(2) 0.063(2) 0.091(2) -0.008(2) -0.0114(14) 0.028(2)
  C11A 0.043(2) 0.043(2) 0.040(2) 0.0037(15) -0.0048(13) -0.0031(14)
  C12A 0.062(2) 0.055(2) 0.070(2) 0.016(2) -0.019(2) 0.003(2)
  C13A 0.063(3) 0.073(3) 0.103(4) 0.015(3) -0.034(3) -0.004(3)
  C14A 0.047(2) 0.089(4) 0.103(4) 0.008(3) -0.025(2) -0.018(3)
  C15A 0.053(2) 0.076(3) 0.081(3) -0.012(2) -0.004(2) -0.007(3)
  C16A 0.047(2) 0.050(2) 0.054(2) -0.003(2) -0.0086(15) 0.003(2)
  C20A 0.045(2) 0.051(2) 0.043(2) 0.005(2) 0.0094(13) 0.009(2)
  O20A 0.078(2) 0.057(2) 0.065(2) -0.014(2) 0.0242(14) -0.0052(15)
  C21A 0.046(2) 0.061(2) 0.0363(15) 0.012(2) 0.0090(13) 0.006(2)
  C22A 0.052(2) 0.076(3) 0.052(2) 0.014(2) 0.009(2) 0.017(2)
  C23A 0.068(3) 0.110(5) 0.047(2) 0.030(3) 0.024(2) 0.019(3)
  C24A 0.096(4) 0.100(5) 0.047(2) 0.048(4) 0.013(2) 0.002(3)
  C25A 0.090(3) 0.067(3) 0.060(2) 0.020(3) 0.004(2) -0.010(2)
  C26A 0.068(2) 0.055(3) 0.057(2) 0.010(2) 0.010(2) -0.005(2)
  C30A 0.039(2) 0.033(2) 0.047(2) 0.0042(14) 0.0046(13) -0.0010(14)
  O30A 0.0467(14) 0.0382(15) 0.090(2) 0.0070(12) 0.0010(12) -0.0123(14)
  C31A 0.039(2) 0.036(2) 0.048(2) 0.0013(14) 0.0037(13) 0.0002(14)
  C32A 0.051(2) 0.046(2) 0.057(2) -0.003(2) 0.002(2) -0.004(2)
  C33A 0.047(2) 0.066(3) 0.074(2) -0.013(2) -0.007(2) 0.000(2)
  C34A 0.035(2) 0.068(3) 0.088(3) 0.005(2) -0.003(2) 0.018(2)
  C35A 0.044(2) 0.054(3) 0.102(3) 0.012(2) 0.009(2) 0.000(3)
  C36A 0.041(2) 0.043(2) 0.079(2) 0.002(2) 0.005(2) -0.005(2)
  N1B 0.0397(13) 0.041(2) 0.0354(12) -0.0035(12) 0.0012(10) 0.0004(12)
  C2B 0.040(2) 0.035(2) 0.0403(15) -0.0018(14) -0.0009(12) 0.0021(14)
  O2B 0.0648(15) 0.057(2) 0.0389(11) -0.0136(14) 0.0095(10) -0.0054(12)
  N3B 0.0390(13) 0.044(2) 0.0399(13) -0.0053(13) -0.0006(10) -0.0003(12)
  C4B 0.038(2) 0.054(2) 0.045(2) -0.006(2) -0.0025(12) 0.010(2)
  O4B 0.058(2) 0.074(2) 0.0542(14) -0.027(2) 0.0025(11) 0.0104(15)
  C5B 0.048(2) 0.070(3) 0.039(2) -0.012(2) 0.0030(13) -0.002(2)
  C6B 0.039(2) 0.057(2) 0.0364(15) -0.005(2) 0.0005(12) -0.001(2)
  C1'B 0.044(2) 0.036(2) 0.0407(15) -0.0063(15) 0.0025(12) 0.0043(14)
  C2'B 0.043(2) 0.032(2) 0.055(2) -0.0027(14) 0.0099(13) 0.002(2)
  O2'B 0.0638(15) 0.0446(15) 0.0594(14) -0.0019(13) 0.0253(12) -0.0055(13)
  C3'B 0.038(2) 0.036(2) 0.051(2) -0.0029(14) 0.0028(13) 0.005(2)
  O3'B 0.0355(12) 0.0415(14) 0.090(2) -0.0037(11) -0.0027(12) 0.0114(14)
  C4'B 0.043(2) 0.034(2) 0.050(2) -0.0063(15) 0.0003(13) 0.0003(15)
  O4'B 0.0398(12) 0.0368(12) 0.0545(13) 0.0019(10) 0.0005(9) -0.0019(11)
  C5'B 0.053(2) 0.045(2) 0.059(2) -0.010(2) 0.008(2) -0.012(2)
  O5'B 0.070(2) 0.072(2) 0.0479(14) -0.023(2) 0.0127(12) -0.0112(14)
  C10B 0.042(2) 0.043(2) 0.047(2) -0.005(2) -0.0020(13) -0.004(2)
  O10B 0.074(2) 0.041(2) 0.090(2) 0.0086(15) -0.019(2) -0.013(2)
  C11B 0.049(2) 0.054(2) 0.054(2) -0.005(2) -0.0061(15) -0.004(2)
  C12B 0.082(3) 0.068(3) 0.090(3) 0.019(3) -0.022(3) -0.015(3)
  C13B 0.095(4) 0.099(5) 0.135(5) 0.039(4) -0.039(4) 0.001(4)
  C14B 0.104(5) 0.156(8) 0.094(4) 0.035(5) -0.038(4) 0.013(5)
  C15B 0.148(6) 0.204(10) 0.068(3) 0.052(8) -0.050(4) -0.037(5)
  C16B 0.104(4) 0.123(5) 0.065(3) 0.031(4) -0.031(3) -0.036(3)
  C20B 0.065(2) 0.059(3) 0.071(3) -0.001(2) 0.021(2) -0.016(2)
  O20B 0.174(4) 0.070(3) 0.152(4) -0.027(3) 0.092(4) -0.046(3)
  C21B 0.050(2) 0.090(4) 0.054(2) 0.019(2) 0.012(2) 0.002(2)
  C22B 0.067(3) 0.144(6) 0.057(2) 0.013(4) 0.013(2) -0.019(3)
  C23B 0.082(4) 0.183(9) 0.048(2) 0.037(5) 0.015(2) 0.005(4)
  C24B 0.121(6) 0.159(9) 0.087(4) 0.032(6) 0.056(4) 0.039(5)
  C25B 0.162(7) 0.104(6) 0.159(7) 0.012(5) 0.108(6) 0.038(5)
  C26B 0.109(4) 0.064(3) 0.101(4) -0.005(3) 0.060(3) 0.004(3)
  C30B 0.047(2) 0.034(2) 0.070(2) -0.002(2) -0.002(2) 0.002(2)
  O30B 0.053(2) 0.048(2) 0.160(4) -0.0051(15) 0.003(2) 0.021(2)
  C31B 0.041(2) 0.043(2) 0.078(2) 0.002(2) -0.004(2) -0.007(2)
  C32B 0.061(3) 0.068(3) 0.118(4) 0.010(3) 0.003(3) 0.022(3)
  C33B 0.055(3) 0.112(5) 0.125(5) 0.023(3) -0.013(3) 0.005(4)
  C34B 0.043(2) 0.077(4) 0.146(5) -0.005(2) 0.005(3) -0.028(4)
  C35B 0.059(3) 0.075(4) 0.250(10) -0.015(3) 0.018(4) 0.024(6)
  C36B 0.049(3) 0.067(4) 0.214(8) 0.003(3) 0.010(4) 0.031(5)
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
  N1A C6A . 1.365(4) ?
  N1A C2A . 1.388(4) ?
  N1A C1'A . 1.496(4) ?
  C2A O2A . 1.197(4) ?
  C2A N3A . 1.388(4) ?
  N3A C4A . 1.405(4) ?
  N3A C10A . 1.468(4) ?
  C4A O4A . 1.225(4) ?
  C4A C5A . 1.423(5) ?
  C5A C6A . 1.335(5) ?
  C1'A O4'A . 1.402(4) ?
  C1'A C2'A . 1.526(4) ?
  C2'A O2'A . 1.441(4) ?
  C2'A C3'A . 1.533(4) ?
  O2'A C20A . 1.358(4) ?
  C3'A O3'A . 1.421(3) ?
  C3'A C4'A . 1.520(5) ?
  O3'A C30A . 1.354(4) ?
  C4'A O4'A . 1.460(4) ?
  C4'A C5'A . 1.495(4) ?
  C5'A O5'A . 1.420(4) ?
  C10A O10A . 1.191(5) ?
  C10A C11A . 1.471(5) ?
  C11A C12A . 1.381(5) ?
  C11A C16A . 1.390(6) ?
  C12A C13A . 1.381(6) ?
  C13A C14A . 1.365(9) ?
  C14A C15A . 1.381(8) ?
  C15A C16A . 1.390(5) ?
  C20A O20A . 1.198(5) ?
  C20A C21A . 1.486(5) ?
  C21A C26A . 1.382(6) ?
  C21A C22A . 1.395(5) ?
  C22A C23A . 1.375(7) ?
  C23A C24A . 1.370(9) ?
  C24A C25A . 1.383(8) ?
  C25A C26A . 1.388(6) ?
  C30A O30A . 1.196(4) ?
  C30A C31A . 1.489(5) ?
  C31A C36A . 1.380(5) ?
  C31A C32A . 1.382(5) ?
  C32A C33A . 1.382(6) ?
  C33A C34A . 1.371(7) ?
  C34A C35A . 1.385(7) ?
  C35A C36A . 1.389(5) ?
  N1B C6B . 1.363(4) ?
  N1B C2B . 1.387(4) ?
  N1B C1'B . 1.489(4) ?
  C2B O2B . 1.206(4) ?
  C2B N3B . 1.378(4) ?
  N3B C4B . 1.392(4) ?
  N3B C10B . 1.478(4) ?
  C4B O4B . 1.222(5) ?
  C4B C5B . 1.441(5) ?
  C5B C6B . 1.331(5) ?
  C1'B O4'B . 1.405(4) ?
  C1'B C2'B . 1.518(5) ?
  C2'B O2'B . 1.429(4) ?
  C2'B C3'B . 1.527(5) ?
  O2'B C20B . 1.341(5) ?
  C3'B O3'B . 1.425(4) ?
  C3'B C4'B . 1.512(5) ?
  O3'B C30B . 1.336(5) ?
  C4'B O4'B . 1.443(4) ?
  C4'B C5'B . 1.505(5) ?
  C5'B O5'B . 1.415(5) ?
  C10B O10B . 1.188(5) ?
  C10B C11B . 1.468(5) ?
  C11B C12B . 1.370(7) ?
  C11B C16B . 1.364(6) ?
  C12B C13B . 1.374(7) ?
  C13B C14B . 1.374(10) ?
  C14B C15B . 1.331(12) ?
  C15B C16B . 1.385(9) ?
  C20B O20B . 1.176(7) ?
  C20B C21B . 1.471(6) ?
  C21B C26B . 1.359(8) ?
  C21B C22B . 1.397(7) ?
  C22B C23B . 1.391(9) ?
  C23B C24B . 1.322(12) ?
  C24B C25B . 1.363(12) ?
  C25B C26B . 1.384(8) ?
  C30B O30B . 1.189(5) ?
  C30B C31B . 1.479(5) ?
  C31B C32B . 1.360(6) ?
  C31B C36B . 1.387(8) ?
  C32B C33B . 1.394(8) ?
  C33B C34B . 1.334(9) ?
  C34B C35B . 1.359(9) ?
  C35B C36B . 1.393(8) ?
_cod_database_code 2008438