# CIF-file generated for Weisser RW 43
#==============================================================================
data_global
#==============================================================================
# 0. AUDIT DETAILS
_audit_creation_date 'Jan 28 15:55:57 2004'
_audit_creation_method 'PLATON
option'
_audit_update_record
; ?
;
#===============================================================================
# 1. SUBMISSION DETAILS
_publ_contact_author_name # Name of author for correspondence
; ?
;
_publ_contact_author_address # address of author for correspondence
; ?
;
_publ_contact_author_email ?
_publ_contact_author_fax ?
_publ_contact_author_phone ?
_publ_requested_journal 'Acta Crystallographica C'
# Publication choise FI FM FO CI CM CO
_publ_requested_category ?
_publ_requested_coeditor_name ?
_publ_contact_letter # Include date of submission
;
Date of submission ?
Please consider this CIF submission for publication as a
Regular Structural Paper in Acta Crystallographica C.
;
#===============================================================================
# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)
_journal_date_recd_electronic ?
_journal_date_to_coeditor ?
_journal_date_from_coeditor ?
_journal_date_accepted ?
_journal_date_printers_first ?
_journal_date_printers_final ?
_journal_date_proofs_out ?
_journal_date_proofs_in ?
_journal_coeditor_name ?
_journal_coeditor_code ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM ?
_journal_name_full ?
_journal_year ?
_journal_volume ?
_journal_issue ?
_journal_page_first ?
_journal_page_last ?
_journal_suppl_publ_number ?
_journal_suppl_publ_pages ?
#===============================================================================
# 3. TITLE AND AUTHOR LIST
_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'?' # author name
; ? # author related footnote
;
; ? # Address of this author
;
#===============================================================================
# 4. TEXT
_publ_section_synopsis
;
?
;
_publ_section_abstract
;
?
;
# Insert blank lines between paragraphs
_publ_section_comment
; ?
;
_publ_section_exptl_prep
;
?
;
_publ_section_exptl_refinement
;
The data were collected at 173K using an Oxford Cryosystems Cooler
(Cosier & Glazer, 1986). The structure was solved by direct methods (SIR-97)
and refined by full-matrix anisotropic least squares (SHELXL97). All H-atoms
were located by difference Fourier syntheses and refined isotropically.
;
# Insert blank lines between references
_publ_section_references
;
Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A.
(1993) J. Appl. Cryst. 26, 343-350.
Cosier, J. & Glazer, A.M. (1986). J. Appl. Cryst. 19, 105-107.
Flack, H.D. (1983). Acta Cryst. A39, 876-881.
L. J. Farrugia, J. Appl. Cryst (1997), 30, 565.
Sheldrick, G.M. SHELXL97. Program for crystal structure
refinement. University of G\\"ottingen, Germany, 1997.
Sheldrick, G.M. SHELXS97. Program for Crystal Structure
solution. University of G\\"ottingen, Germany, 1997.
Sluis, P. v.d., Spek, A.L. (1990). Acta Cryst. A46, 194-201.
Spek, A.L. (1990). Acta Cryst. A46, C-34.
STOE (1998) IPDS-software, version 2.89, STOE & CIE GmbH, Darmstadt,
Germany.
Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_acknowledgements
; ?
;
_publ_section_figure_captions
; View of the title compound with the atom numbering scheme.
Displacement ellipsoids for non-H atoms are drawn at the 50% probability level.
;
#===============================================================================
data_d012
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic
; ?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety
'C7 H8 O5'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural ?
_chemical_formula_sum
'C7 H8 O5'
_chemical_formula_iupac ?
_chemical_formula_weight 172.13
_chemical_compound_source 'see text'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#===============================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
_cell_length_a 5.3100(6)
_cell_length_b 10.8386(10)
_cell_length_c 12.8074(12)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 737.10(13)
_cell_formula_units_Z 4
_cell_measurement_temperature 173
_cell_measurement_reflns_used 4837
_cell_measurement_theta_min 2.46
_cell_measurement_theta_max 25.76
_cell_special_details
;
Cell parameters were determined by indexing 4837 reflections with
I/sigma limit 6.0.
;
_exptl_crystal_description 'stick'
_exptl_crystal_colour 'translucent, colourless'
_exptl_crystal_size_max 0.520
_exptl_crystal_size_mid 0.120
_exptl_crystal_size_min 0.040
_exptl_crystal_size_rad ?
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.551
_exptl_crystal_density_method 'Not Measured'
_exptl_crystal_F_000 360
_exptl_absorpt_coefficient_mu 0.135
_exptl_crystal_density_meas_temp ?
# Permitted for
# analytical 'analytical from crystal shape'
# cylinder 'cylindrical'
# empirical 'empirical from intensities'
# gaussian 'Gaussian from crystal shape'
# integration 'integration from crystal shape'
# multi-scan 'symmetry-related measurements'
# none 'no absorption corr. applied'
# numerical 'numerical from crystal shape'
# psi-scan 'psi-scan corrections'
# refdelf 'refined from delta-F'
# sphere 'spherical'
_exptl_absorpt_correction_type 'none'
# Example: '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details ?
_exptl_absorpt_correction_T_min 0.933
_exptl_absorpt_correction_T_max 0.995
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details
;
Data were collected applying an imaging plate system (STOE) with the
following measurement parameters:
Detector distance [mm] 70
Phi movement mode Oscillation
Phi incr. [degrees] 1.4
Number of exposures 135
Irradiation / exposure [min] 7.50
For a detailed description of the method see: Sheldrick, G.M., Paulus, E.
Vertesy, L. & Hahn, F. (1995) Acta Cryst. B51, 89-98.
;
_diffrn_ambient_temperature 173(1)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator 'graphite'
_diffrn_measurement_device_type 'STOE-IPDS diffractometer'
_diffrn_measurement_method 'rotation'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_decay_% 0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
# number of measured reflections (redundant set)
_diffrn_reflns_number 5378
_diffrn_reflns_av_R_equivalents 0.0237
_diffrn_reflns_av_sigmaI/netI 0.0240
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_theta_min 2.46
_diffrn_reflns_theta_max 25.76
_diffrn_reflns_theta_full 25.76
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process
; ?
;
# number of unique reflections
_reflns_number_total 1414
# number of observed reflections (> n sig(I))
_reflns_number_gt 1216
_reflns_threshold_expression 'I>2\\s(I)'
_computing_data_collection 'STOE (1998)'
_computing_cell_refinement 'STOE (1998)'
_computing_data_reduction 'STOE (1998)'
_computing_structure_solution 'SIR-97 (Altomare, 1993)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'PLATON (Spek, 1990)'
_computing_publication_material 'PLATON (Spek, 1990)'
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme 'calc '
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+0.0665P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary 'direct '
_atom_sites_solution_secondary 'difmap '
_atom_sites_solution_hydrogens 'geom '
# Permitted for _refine_ls_hydrogen_treatment :
# refall - refined all H parameters
# refxyz - refined H coordinates only
# refU - refined H U only
# noref - no refinement of H parameters
# (mixed) SHELXL
_refine_ls_hydrogen_treatment 'mixed '
_refine_ls_extinction_method 'none '
_refine_ls_abs_structure_details
'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.5(10)
# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm = Det. by chiral ref. mol. with known abs.conf
# ad = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn = Det. with reference to synthesis
# unk = Unknown/Arbitrary
_chemical_absolute_configuration ?
_refine_ls_number_reflns 1414
_refine_ls_number_parameters 142
_refine_ls_number_restraints 0
_refine_ls_number_constraints ?
_refine_ls_R_factor_all 0.0292
_refine_ls_R_factor_gt 0.0226
_refine_ls_wR_factor_ref 0.0458
_refine_ls_wR_factor_gt 0.0446
_refine_ls_goodness_of_fit_ref 0.988
_refine_ls_restrained_S_all 0.988
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.147
_refine_diff_density_min -0.103
_refine_diff_density_rms 0.027
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O Uani 0.13519(18) 0.26531(9) 0.07941(7) 1.000 0.0294(3) . .
O2 O Uani 0.0555(2) 0.45562(9) 0.02572(8) 1.000 0.0456(4) . .
O3 O Uani 0.18472(17) 0.15294(9) 0.23376(7) 1.000 0.0299(3) . .
O4 O Uani 0.2647(2) 0.40227(9) 0.28603(8) 1.000 0.0355(3) . .
O5 O Uani 0.1712(2) 0.35507(11) 0.45112(8) 1.000 0.0456(4) . .
C1 C Uani -0.0052(3) 0.36817(12) 0.07829(10) 1.000 0.0291(4) . .
C2 C Uani -0.2322(3) 0.35559(13) 0.14595(11) 1.000 0.0280(4) . .
C3 C Uani -0.2250(3) 0.22308(13) 0.18686(10) 1.000 0.0257(4) . .
C4 C Uani 0.0269(3) 0.17264(12) 0.14809(11) 1.000 0.0268(4) . .
C5 C Uani -0.2075(3) 0.20713(14) 0.30567(10) 1.000 0.0278(4) . .
C6 C Uani 0.0769(3) 0.20419(13) 0.32654(11) 1.000 0.0275(4) . .
C7 C Uani 0.1837(3) 0.33110(13) 0.34960(10) 1.000 0.0263(4) . .
H2A H Uiso -0.221(3) 0.4166(13) 0.1999(11) 1.000 0.024(4) . .
H2B H Uiso -0.374(3) 0.3716(16) 0.1049(13) 1.000 0.044(5) . .
H3 H Uiso -0.359(3) 0.1772(13) 0.1608(11) 1.000 0.022(4) . .
H4 H Uiso 0.023(3) 0.0982(13) 0.1081(11) 1.000 0.025(4) . .
H5A H Uiso -0.288(3) 0.2700(12) 0.3412(10) 1.000 0.016(3) . .
H5B H Uiso -0.282(3) 0.1290(15) 0.3247(11) 1.000 0.034(4) . .
H5O H Uiso 0.248(4) 0.4235(18) 0.4661(15) 1.000 0.060(6) . .
H6 H Uiso 0.117(2) 0.1496(14) 0.3849(11) 1.000 0.023(4) . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0312(5) 0.0308(5) 0.0262(5) -0.0041(4) 0.0079(4) -0.0039(4)
O2 0.0719(9) 0.0309(5) 0.0340(5) 0.0031(5) 0.0168(6) -0.0114(6)
O3 0.0296(5) 0.0281(5) 0.0320(5) -0.0032(4) -0.0004(4) 0.0025(4)
O4 0.0439(6) 0.0283(5) 0.0343(5) -0.0006(4) 0.0020(5) -0.0079(5)
O5 0.0709(9) 0.0394(6) 0.0265(5) -0.0024(5) -0.0086(6) -0.0160(7)
C1 0.0409(9) 0.0250(7) 0.0215(7) -0.0030(5) 0.0012(6) -0.0065(6)
C2 0.0316(8) 0.0290(7) 0.0233(6) -0.0023(6) -0.0005(7) 0.0001(6)
C3 0.0250(7) 0.0290(7) 0.0230(6) -0.0017(5) -0.0003(6) -0.0072(6)
C4 0.0312(8) 0.0221(7) 0.0270(7) -0.0031(6) 0.0008(6) -0.0057(6)
C5 0.0283(7) 0.0308(8) 0.0242(7) 0.0018(6) 0.0035(6) -0.0054(7)
C6 0.0317(8) 0.0268(7) 0.0239(7) 0.0030(6) -0.0012(6) -0.0007(6)
C7 0.0237(7) 0.0292(7) 0.0259(6) 0.0002(6) -0.0049(6) 0.0016(6)
_geom_special_details
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All esds are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3412(17) . . yes
O1 C4 1.4537(17) . . yes
O2 C1 1.2065(17) . . yes
O3 C4 1.3970(17) . . yes
O3 C6 1.4312(17) . . yes
O4 C7 1.2012(17) . . yes
O5 C7 1.3276(17) . . yes
O5 H5O 0.87(2) . . no
C1 C2 1.491(2) . . no
C2 C3 1.529(2) . . no
C3 C4 1.528(2) . . no
C3 C5 1.5343(18) . . no
C5 C6 1.534(2) . . no
C6 C7 1.517(2) . . no
C2 H2A 0.958(14) . . no
C2 H2B 0.935(16) . . no
C3 H3 0.930(15) . . no
C4 H4 0.956(14) . . no
C5 H5A 0.924(14) . . no
C5 H5B 0.966(16) . . no
C6 H6 0.977(14) . . no
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C4 111.16(11) . . . yes
C4 O3 C6 110.66(11) . . . yes
C7 O5 H5O 111.1(13) . . . no
O1 C1 O2 120.70(13) . . . yes
O1 C1 C2 111.54(11) . . . yes
O2 C1 C2 127.75(13) . . . yes
C1 C2 C3 105.36(12) . . . no
C2 C3 C5 116.56(12) . . . no
C4 C3 C5 103.24(12) . . . no
C2 C3 C4 104.27(12) . . . no
O1 C4 C3 107.20(11) . . . yes
O3 C4 C3 108.94(11) . . . yes
O1 C4 O3 110.09(11) . . . yes
C3 C5 C6 103.58(12) . . . no
O3 C6 C7 111.35(12) . . . yes
C5 C6 C7 112.53(12) . . . no
O3 C6 C5 104.90(11) . . . yes
O4 C7 C6 125.75(12) . . . yes
O5 C7 C6 110.45(12) . . . yes
O4 C7 O5 123.78(13) . . . yes
C1 C2 H2A 107.8(9) . . . no
C1 C2 H2B 107.9(10) . . . no
C3 C2 H2A 113.5(8) . . . no
C3 C2 H2B 112.8(11) . . . no
H2A C2 H2B 109.1(14) . . . no
C2 C3 H3 111.1(9) . . . no
C4 C3 H3 111.2(9) . . . no
C5 C3 H3 110.0(9) . . . no
O1 C4 H4 105.5(9) . . . no
O3 C4 H4 107.7(9) . . . no
C3 C4 H4 117.2(10) . . . no
C3 C5 H5A 112.2(8) . . . no
C3 C5 H5B 108.9(9) . . . no
C6 C5 H5A 112.6(10) . . . no
C6 C5 H5B 109.9(10) . . . no
H5A C5 H5B 109.4(13) . . . no
O3 C6 H6 108.2(8) . . . no
C5 C6 H6 111.1(7) . . . no
C7 C6 H6 108.6(8) . . . no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 O1 C1 O2 179.85(13) . . . . no
C4 O1 C1 C2 -1.16(15) . . . . no
C1 O1 C4 O3 -113.19(12) . . . . no
C1 O1 C4 C3 5.17(14) . . . . no
C4 O3 C6 C7 -97.26(13) . . . . no
C6 O3 C4 C3 -9.31(14) . . . . no
C4 O3 C6 C5 24.73(14) . . . . no
C6 O3 C4 O1 107.98(12) . . . . no
O2 C1 C2 C3 175.60(14) . . . . no
O1 C1 C2 C3 -3.31(15) . . . . no
C1 C2 C3 C4 6.06(14) . . . . no
C1 C2 C3 C5 119.10(14) . . . . no
C2 C3 C4 O1 -6.82(14) . . . . no
C4 C3 C5 C6 23.70(14) . . . . no
C5 C3 C4 O3 -9.98(14) . . . . no
C2 C3 C4 O3 112.28(12) . . . . no
C5 C3 C4 O1 -129.09(11) . . . . no
C2 C3 C5 C6 -89.92(15) . . . . no
C3 C5 C6 C7 91.51(13) . . . . no
C3 C5 C6 O3 -29.71(14) . . . . no
O3 C6 C7 O4 27.7(2) . . . . no
O3 C6 C7 O5 -153.63(12) . . . . no
C5 C6 C7 O5 88.91(14) . . . . no
C5 C6 C7 O4 -89.79(18) . . . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 O4 3.1111(14) . . no
O1 C1 3.1335(17) . 3_555 no
O1 C2 3.2471(17) . 3_555 no
O2 C6 3.3665(18) . 4_555 no
O2 O5 2.6887(15) . 2_564 no
O3 C3 3.2807(19) . 1_655 no
O3 C5 3.4072(19) . 1_655 no
O3 O4 2.8163(14) . . no
O4 O3 2.8163(14) . . no
O4 C4 3.3030(17) . . no
O4 C2 3.2575(19) . 1_655 no
O4 O1 3.1111(14) . . no
O4 C1 3.0446(17) . . no
O4 C2 3.2306(19) . . no
O5 C5 3.2514(17) . 3_556 no
O5 O2 2.6887(15) . 2_565 no
O1 H2B 2.868(16) . 1_655 no
O1 H2B 2.789(17) . 3_555 no
O2 H3 2.826(14) . 3_555 no
O2 H6 2.563(15) . 4_555 no
O2 H5O 1.84(2) . 2_564 no
O3 H2A 2.706(14) . 4_545 no
O3 H3 2.610(16) . 1_655 no
O4 H5B 2.839(16) . 4_555 no
O4 H2A 2.809(16) . . no
O4 H5A 2.863(15) . 1_655 no
O5 H5B 2.887(14) . 3_556 no
C1 O4 3.0446(17) . . no
C1 O1 3.1335(17) . 3_455 no
C2 O4 3.2306(19) . . no
C2 O4 3.2575(19) . 1_455 no
C2 C7 3.428(2) . . no
C2 O1 3.2471(17) . 3_455 no
C3 O3 3.2807(19) . 1_455 no
C4 O4 3.3030(17) . . no
C5 O5 3.2514(17) . 3_456 no
C5 O3 3.4072(19) . 1_455 no
C5 C7 3.546(2) . 1_455 no
C6 O2 3.3665(18) . 4_545 no
C7 C5 3.546(2) . 1_655 no
C7 C2 3.428(2) . . no
C1 H5O 3.00(2) . 2_564 no
C7 H2A 3.025(15) . . no
C7 H5A 2.884(16) . 1_655 no
H2A O4 2.809(16) . . no
H2A C7 3.025(15) . . no
H2A H5A 2.434(19) . . no
H2A O3 2.706(14) . 4_555 no
H2B O1 2.868(16) . 1_455 no
H2B O1 2.789(17) . 3_455 no
H3 O3 2.610(16) . 1_455 no
H3 O2 2.826(14) . 3_455 no
H4 H5O 2.56(2) . 4_545 no
H5A O4 2.863(15) . 1_455 no
H5A C7 2.884(16) . 1_455 no
H5A H2A 2.434(19) . . no
H5B O5 2.887(14) . 3_456 no
H5B O4 2.839(16) . 4_545 no
H5O O2 1.84(2) . 2_565 no
H5O C1 3.00(2) . 2_565 no
H5O H4 2.56(2) . 4_555 no
H6 O2 2.563(14) . 4_545 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5O O2 0.87(2) 1.84(2) 2.6887(15) 165.1(18) 2_565 yes
C6 H6 O2 0.977(14) 2.563(14) 3.3665(18) 139.5(9) 4_545 yes