#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/50/2225053.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_2225053
loop_
_publ_author_name
'Lenagh-Snow, G. M. J.'
'Jenkinson, S. F.'
'Stewart, A. J.'
'Fleet, G. W. J.'
'Watkin, D. J.'
_publ_section_title
1-(1-Carboxymethyl-1,4-anhydro-2,3-O-isopropylidene-α-<small>D</small>-erythrofuranosyl)thymine
_journal_coeditor_code           LH2979
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o404
_journal_paper_doi               10.1107/S1600536810001704
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H18 N2 O7'
_chemical_formula_moiety         'C14 H18 N2 O7'
_chemical_formula_sum            'C14 H18 N2 O7'
_chemical_formula_weight         326.31
_chemical_name_systematic
;
1-(1-Carboxymethyl-1,4-anhydro-2,3-O-isopropylidene-α-D-
erythrofuranosyl)thymine
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 103.565(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8937(5)
_cell_length_b                   13.3471(10)
_cell_length_c                   14.9208(10)
_cell_measurement_reflns_used    2763
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      5
_cell_volume                     1528.17(18)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al.,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al.,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al.,  2003)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Nonius KappaCCD Area'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9120
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         26.062
_diffrn_reflns_theta_min         5.168
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       59E1(7)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9449
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000161
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + (0.04P)² + 0.50P], where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1136
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2453
_reflns_number_total             3090
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2979.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2225053
_cod_database_fobs_code          2225053
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.2931(4) 0.3816(2) 0.81712(19) 0.0363 Uani 1.0000 . .
C C2 0.3274(5) 0.3347(3) 0.8903(3) 0.0308 Uani 1.0000 . .
N N3 0.3044(5) 0.3728(3) 0.9715(2) 0.0346 Uani 1.0000 . .
C C4 0.3343(6) 0.3220(3) 1.0559(3) 0.0348 Uani 1.0000 . .
O O5 0.3097(4) 0.3655(2) 1.1245(2) 0.0414 Uani 1.0000 . .
C C6 0.3964(5) 0.2203(3) 1.0536(3) 0.0336 Uani 1.0000 . .
C C7 0.4220(5) 0.1836(3) 0.9739(3) 0.0321 Uani 1.0000 . .
N N8 0.3912(4) 0.2388(2) 0.8940(2) 0.0290 Uani 1.0000 . .
C C9 0.4110(5) 0.1982(3) 0.8058(3) 0.0292 Uani 1.0000 . .
O O10 0.5057(4) 0.10739(19) 0.82495(18) 0.0320 Uani 1.0000 . .
C C11 0.4357(5) 0.0365(3) 0.7525(3) 0.0348 Uani 1.0000 . .
C C12 0.2451(5) 0.0597(3) 0.7235(3) 0.0343 Uani 1.0000 . .
C C13 0.2338(5) 0.1728(3) 0.7383(3) 0.0320 Uani 1.0000 . .
O O14 0.0903(4) 0.1860(2) 0.7798(2) 0.0374 Uani 1.0000 . .
C C15 0.0163(5) 0.0881(3) 0.7891(3) 0.0356 Uani 1.0000 . .
O O16 0.1544(4) 0.0203(2) 0.7876(2) 0.0362 Uani 1.0000 . .
C C17 -0.1363(6) 0.0703(3) 0.7081(3) 0.0455 Uani 1.0000 . .
C C18 -0.0325(6) 0.0826(4) 0.8799(3) 0.0469 Uani 1.0000 . .
C C19 0.5238(5) 0.2679(3) 0.7618(3) 0.0324 Uani 1.0000 . .
O O20 0.5064(4) 0.2774(2) 0.6798(2) 0.0417 Uani 1.0000 . .
O O21 0.6543(4) 0.3076(2) 0.8269(2) 0.0380 Uani 1.0000 . .
C C22 0.7785(6) 0.3686(4) 0.7933(3) 0.0443 Uani 1.0000 . .
C C23 0.4312(7) 0.1600(4) 1.1418(3) 0.0465 Uani 1.0000 . .
O O24 0.2166(4) 0.5799(2) 0.93916(19) 0.0374 Uani 1.0000 . .
C C25 0.1273(5) 0.6136(3) 0.8657(3) 0.0313 Uani 1.0000 . .
N N26 0.0825(5) 0.5521(2) 0.7891(2) 0.0323 Uani 1.0000 . .
C C27 -0.0261(5) 0.5758(3) 0.7053(3) 0.0310 Uani 1.0000 . .
O O28 -0.0626(4) 0.5168(2) 0.64081(19) 0.0375 Uani 1.0000 . .
N N29 -0.0943(5) 0.6715(2) 0.6997(2) 0.0306 Uani 1.0000 . .
C C30 -0.0454(5) 0.7396(3) 0.7711(3) 0.0326 Uani 1.0000 . .
C C31 0.0618(5) 0.7156(3) 0.8524(3) 0.0305 Uani 1.0000 . .
C C32 0.1154(7) 0.7889(3) 0.9308(3) 0.0461 Uani 1.0000 . .
C C33 -0.2093(5) 0.6978(3) 0.6101(3) 0.0305 Uani 1.0000 . .
O O34 -0.2864(4) 0.7906(2) 0.62183(18) 0.0339 Uani 1.0000 . .
C C35 -0.3007(6) 0.8493(3) 0.5385(3) 0.0351 Uani 1.0000 . .
C C36 -0.1471(5) 0.8204(3) 0.5013(3) 0.0333 Uani 1.0000 . .
C C37 -0.1111(5) 0.7103(3) 0.5318(3) 0.0339 Uani 1.0000 . .
O O38 0.0732(4) 0.7037(2) 0.5655(2) 0.0364 Uani 1.0000 . .
C C39 0.1460(6) 0.7998(3) 0.5517(3) 0.0354 Uani 1.0000 . .
O O40 0.0075(4) 0.8694(2) 0.5505(2) 0.0368 Uani 1.0000 . .
C C41 0.2020(6) 0.8002(4) 0.4618(3) 0.0415 Uani 1.0000 . .
C C42 0.2914(6) 0.8224(4) 0.6342(3) 0.0473 Uani 1.0000 . .
C C43 -0.3599(6) 0.6221(3) 0.5830(3) 0.0347 Uani 1.0000 . .
O O44 -0.4208(4) 0.5954(2) 0.65563(19) 0.0351 Uani 1.0000 . .
C C45 -0.5767(6) 0.5327(3) 0.6364(3) 0.0430 Uani 1.0000 . .
O O46 -0.4246(4) 0.5982(2) 0.5041(2) 0.0448 Uani 1.0000 . .
H H71 0.4624 0.1181 0.9722 0.0371 Uiso 1.0000 . .
H H111 0.4513 -0.0316 0.7764 0.0408 Uiso 1.0000 . .
H H112 0.4950 0.0448 0.7026 0.0412 Uiso 1.0000 . .
H H121 0.1912 0.0372 0.6595 0.0412 Uiso 1.0000 . .
H H131 0.2163 0.2111 0.6801 0.0380 Uiso 1.0000 . .
H H172 -0.1903 0.0060 0.7168 0.0643 Uiso 1.0000 . .
H H173 -0.0963 0.0702 0.6514 0.0642 Uiso 1.0000 . .
H H171 -0.2232 0.1235 0.7066 0.0639 Uiso 1.0000 . .
H H181 -0.0780 0.0161 0.8871 0.0748 Uiso 1.0000 . .
H H183 0.0704 0.0951 0.9291 0.0752 Uiso 1.0000 . .
H H182 -0.1213 0.1339 0.8809 0.0750 Uiso 1.0000 . .
H H222 0.8569 0.3999 0.8455 0.0703 Uiso 1.0000 . .
H H221 0.8444 0.3287 0.7598 0.0705 Uiso 1.0000 . .
H H223 0.7183 0.4210 0.7528 0.0699 Uiso 1.0000 . .
H H232 0.4644 0.0921 1.1292 0.0681 Uiso 1.0000 . .
H H233 0.3276 0.1583 1.1672 0.0683 Uiso 1.0000 . .
H H231 0.5292 0.1900 1.1863 0.0683 Uiso 1.0000 . .
H H301 -0.0922 0.8051 0.7627 0.0356 Uiso 1.0000 . .
H H323 0.0689 0.8550 0.9114 0.0654 Uiso 1.0000 . .
H H322 0.2425 0.7918 0.9490 0.0654 Uiso 1.0000 . .
H H321 0.0697 0.7671 0.9830 0.0652 Uiso 1.0000 . .
H H351 -0.4091 0.8324 0.4936 0.0382 Uiso 1.0000 . .
H H352 -0.2992 0.9212 0.5538 0.0381 Uiso 1.0000 . .
H H361 -0.1674 0.8283 0.4335 0.0381 Uiso 1.0000 . .
H H371 -0.1535 0.6632 0.4807 0.0422 Uiso 1.0000 . .
H H412 0.2448 0.8668 0.4522 0.0641 Uiso 1.0000 . .
H H411 0.2934 0.7499 0.4646 0.0643 Uiso 1.0000 . .
H H413 0.1026 0.7836 0.4127 0.0639 Uiso 1.0000 . .
H H421 0.3481 0.8846 0.6256 0.0668 Uiso 1.0000 . .
H H422 0.3738 0.7673 0.6428 0.0670 Uiso 1.0000 . .
H H423 0.2421 0.8276 0.6879 0.0672 Uiso 1.0000 . .
H H453 -0.6176 0.5238 0.6929 0.0613 Uiso 1.0000 . .
H H452 -0.5496 0.4674 0.6141 0.0609 Uiso 1.0000 . .
H H451 -0.6673 0.5654 0.5897 0.0615 Uiso 1.0000 . .
H H261 0.1302 0.4919 0.7947 0.0383 Uiso 1.0000 . .
H H31 0.2694 0.4353 0.9707 0.0413 Uiso 1.0000 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C2 N3 . . . 123.3(4) no
O1 C2 N8 . . . 120.7(3) no
N3 C2 N8 . . . 115.9(3) no
C2 N3 C4 . . . 126.0(3) no
C2 N3 H31 . . . 116.7 no
C4 N3 H31 . . . 117.3 no
N3 C4 O5 . . . 119.6(4) no
N3 C4 C6 . . . 114.8(4) no
O5 C4 C6 . . . 125.6(4) no
C4 C6 C7 . . . 119.0(4) no
C4 C6 C23 . . . 118.2(4) no
C7 C6 C23 . . . 122.8(4) no
C6 C7 N8 . . . 122.6(4) no
C6 C7 H71 . . . 119.2 no
N8 C7 H71 . . . 118.2 no
C7 N8 C2 . . . 121.6(3) no
C7 N8 C9 . . . 123.1(3) no
C2 N8 C9 . . . 115.2(3) no
N8 C9 O10 . . . 107.4(3) no
N8 C9 C13 . . . 113.1(3) no
O10 C9 C13 . . . 107.2(3) no
N8 C9 C19 . . . 110.8(3) no
O10 C9 C19 . . . 105.8(3) no
C13 C9 C19 . . . 112.2(3) no
C9 O10 C11 . . . 108.5(3) no
O10 C11 C12 . . . 105.3(3) no
O10 C11 H111 . . . 110.1 no
C12 C11 H111 . . . 109.3 no
O10 C11 H112 . . . 109.2 no
C12 C11 H112 . . . 112.7 no
H111 C11 H112 . . . 110.1 no
C11 C12 C13 . . . 104.5(3) no
C11 C12 O16 . . . 111.1(3) no
C13 C12 O16 . . . 102.2(3) no
C11 C12 H121 . . . 112.9 no
C13 C12 H121 . . . 114.1 no
O16 C12 H121 . . . 111.4 no
C12 C13 C9 . . . 103.5(3) no
C12 C13 O14 . . . 105.3(3) no
C9 C13 O14 . . . 112.2(3) no
C12 C13 H131 . . . 112.6 no
C9 C13 H131 . . . 112.0 no
O14 C13 H131 . . . 110.9 no
C13 O14 C15 . . . 108.0(3) no
O14 C15 O16 . . . 104.2(3) no
O14 C15 C17 . . . 109.1(3) no
O16 C15 C17 . . . 111.0(3) no
O14 C15 C18 . . . 109.0(3) no
O16 C15 C18 . . . 110.2(4) no
C17 C15 C18 . . . 113.0(4) no
C12 O16 C15 . . . 106.6(3) no
C15 C17 H172 . . . 108.7 no
C15 C17 H173 . . . 109.6 no
H172 C17 H173 . . . 110.8 no
C15 C17 H171 . . . 109.0 no
H172 C17 H171 . . . 108.2 no
H173 C17 H171 . . . 110.5 no
C15 C18 H181 . . . 108.9 no
C15 C18 H183 . . . 109.1 no
H181 C18 H183 . . . 109.7 no
C15 C18 H182 . . . 108.4 no
H181 C18 H182 . . . 110.6 no
H183 C18 H182 . . . 110.0 no
C9 C19 O20 . . . 123.9(4) no
C9 C19 O21 . . . 110.5(3) no
O20 C19 O21 . . . 125.2(4) no
C19 O21 C22 . . . 115.8(3) no
O21 C22 H222 . . . 108.7 no
O21 C22 H221 . . . 111.1 no
H222 C22 H221 . . . 109.6 no
O21 C22 H223 . . . 110.3 no
H222 C22 H223 . . . 108.4 no
H221 C22 H223 . . . 108.7 no
C6 C23 H232 . . . 109.2 no
C6 C23 H233 . . . 110.6 no
H232 C23 H233 . . . 109.9 no
C6 C23 H231 . . . 109.0 no
H232 C23 H231 . . . 107.9 no
H233 C23 H231 . . . 110.3 no
O24 C25 N26 . . . 119.7(4) no
O24 C25 C31 . . . 124.8(4) no
N26 C25 C31 . . . 115.5(3) no
C25 N26 C27 . . . 126.7(3) no
C25 N26 H261 . . . 116.2 no
C27 N26 H261 . . . 117.2 no
N26 C27 O28 . . . 123.2(3) no
N26 C27 N29 . . . 114.8(3) no
O28 C27 N29 . . . 122.0(4) no
C27 N29 C30 . . . 121.7(3) no
C27 N29 C33 . . . 115.2(3) no
C30 N29 C33 . . . 122.9(3) no
N29 C30 C31 . . . 122.7(4) no
N29 C30 H301 . . . 118.4 no
C31 C30 H301 . . . 118.9 no
C25 C31 C30 . . . 118.3(4) no
C25 C31 C32 . . . 118.5(4) no
C30 C31 C32 . . . 123.2(4) no
C31 C32 H323 . . . 110.0 no
C31 C32 H322 . . . 108.9 no
H323 C32 H322 . . . 109.8 no
C31 C32 H321 . . . 109.6 no
H323 C32 H321 . . . 108.8 no
H322 C32 H321 . . . 109.7 no
N29 C33 O34 . . . 106.9(3) no
N29 C33 C37 . . . 113.4(3) no
O34 C33 C37 . . . 107.8(3) no
N29 C33 C43 . . . 110.8(3) no
O34 C33 C43 . . . 106.3(3) no
C37 C33 C43 . . . 111.2(3) no
C33 O34 C35 . . . 108.5(3) no
O34 C35 C36 . . . 105.7(3) no
O34 C35 H351 . . . 109.9 no
C36 C35 H351 . . . 109.9 no
O34 C35 H352 . . . 109.4 no
C36 C35 H352 . . . 111.7 no
H351 C35 H352 . . . 110.1 no
C35 C36 C37 . . . 104.2(3) no
C35 C36 O40 . . . 111.1(3) no
C37 C36 O40 . . . 102.1(3) no
C35 C36 H361 . . . 113.5 no
C37 C36 H361 . . . 112.1 no
O40 C36 H361 . . . 112.9 no
C36 C37 C33 . . . 103.5(3) no
C36 C37 O38 . . . 105.3(3) no
C33 C37 O38 . . . 112.1(3) no
C36 C37 H371 . . . 111.9 no
C33 C37 H371 . . . 112.0 no
O38 C37 H371 . . . 111.5 no
C37 O38 C39 . . . 107.7(3) no
O38 C39 O40 . . . 104.5(3) no
O38 C39 C41 . . . 109.9(3) no
O40 C39 C41 . . . 111.7(3) no
O38 C39 C42 . . . 108.4(4) no
O40 C39 C42 . . . 108.3(3) no
C41 C39 C42 . . . 113.7(4) no
C39 O40 C36 . . . 105.5(3) no
C39 C41 H412 . . . 108.6 no
C39 C41 H411 . . . 109.1 no
H412 C41 H411 . . . 110.7 no
C39 C41 H413 . . . 108.6 no
H412 C41 H413 . . . 110.2 no
H411 C41 H413 . . . 109.6 no
C39 C42 H421 . . . 110.6 no
C39 C42 H422 . . . 108.4 no
H421 C42 H422 . . . 110.6 no
C39 C42 H423 . . . 108.2 no
H421 C42 H423 . . . 109.6 no
H422 C42 H423 . . . 109.4 no
C33 C43 O44 . . . 111.4(3) no
C33 C43 O46 . . . 123.5(4) no
O44 C43 O46 . . . 124.8(4) no
C43 O44 C45 . . . 116.2(3) no
O44 C45 H453 . . . 109.5 no
O44 C45 H452 . . . 109.7 no
H453 C45 H452 . . . 109.2 no
O44 C45 H451 . . . 109.1 no
H453 C45 H451 . . . 109.6 no
H452 C45 H451 . . . 109.8 no
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
O1 C2 . . 1.233(5) no
C2 N3 . . 1.365(5) no
C2 N8 . . 1.371(5) no
N3 C4 . . 1.401(5) no
N3 H31 . . 0.877 no
C4 O5 . . 1.230(5) no
C4 C6 . . 1.448(6) no
C6 C7 . . 1.345(6) no
C6 C23 . . 1.512(6) no
C7 N8 . . 1.374(5) no
C7 H71 . . 0.933 no
N8 C9 . . 1.464(5) no
C9 O10 . . 1.418(5) no
C9 C13 . . 1.557(6) no
C9 C19 . . 1.537(5) no
O10 C11 . . 1.445(5) no
C11 C12 . . 1.497(6) no
C11 H111 . . 0.974 no
C11 H112 . . 0.974 no
C12 C13 . . 1.532(5) no
C12 O16 . . 1.423(5) no
C12 H121 . . 0.996 no
C13 O14 . . 1.424(5) no
C13 H131 . . 0.988 no
O14 C15 . . 1.452(5) no
C15 O16 . . 1.420(5) no
C15 C17 . . 1.512(6) no
C15 C18 . . 1.496(6) no
C17 H172 . . 0.981 no
C17 H173 . . 0.969 no
C17 H171 . . 0.984 no
C18 H181 . . 0.974 no
C18 H183 . . 0.973 no
C18 H182 . . 0.982 no
C19 O20 . . 1.205(5) no
C19 O21 . . 1.348(5) no
O21 C22 . . 1.451(5) no
C22 H222 . . 0.969 no
C22 H221 . . 0.962 no
C22 H223 . . 0.972 no
C23 H232 . . 0.974 no
C23 H233 . . 0.979 no
C23 H231 . . 0.979 no
O24 C25 . . 1.240(5) no
C25 N26 . . 1.384(5) no
C25 C31 . . 1.453(5) no
N26 C27 . . 1.377(5) no
N26 H261 . . 0.882 no
C27 O28 . . 1.224(5) no
C27 N29 . . 1.380(5) no
N29 C30 . . 1.385(5) no
N29 C33 . . 1.471(5) no
C30 C31 . . 1.346(5) no
C30 H301 . . 0.946 no
C31 C32 . . 1.507(6) no
C32 H323 . . 0.973 no
C32 H322 . . 0.977 no
C32 H321 . . 0.977 no
C33 O34 . . 1.408(5) no
C33 C37 . . 1.555(5) no
C33 C43 . . 1.541(6) no
O34 C35 . . 1.452(5) no
C35 C36 . . 1.497(6) no
C35 H351 . . 0.981 no
C35 H352 . . 0.986 no
C36 C37 . . 1.544(6) no
C36 O40 . . 1.427(5) no
C36 H361 . . 0.992 no
C37 O38 . . 1.426(5) no
C37 H371 . . 0.985 no
O38 C39 . . 1.440(5) no
C39 O40 . . 1.431(5) no
C39 C41 . . 1.507(6) no
C39 C42 . . 1.504(6) no
C41 H412 . . 0.974 no
C41 H411 . . 0.979 no
C41 H413 . . 0.965 no
C42 H421 . . 0.966 no
C42 H422 . . 0.971 no
C42 H423 . . 0.972 no
C43 O44 . . 1.333(5) no
C43 O46 . . 1.210(5) no
O44 C45 . . 1.460(5) no
C45 H453 . . 0.979 no
C45 H452 . . 0.975 no
C45 H451 . . 0.977 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C11 H111 O5 . . 2_647 0.97 2.52 3.301(6) 138 no
N26 H261 O1 . . . 0.88 1.93 2.791(6) 164 yes
N3 H31 O24 . . . 0.88 2.01 2.863(6) 165 yes
