#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/71/2217168.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_2217168
loop_
_publ_author_name
'Jun Hong'
_publ_section_title
;Poly[[[(1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylato)manganese(II)]-μ₃-4,4'-oxydibenzoato]
 monohydrate]
;
_journal_coeditor_code           LH2564
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m21
_journal_page_last               m21
_journal_paper_doi               10.1107/S1600536807060825
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C16 H18 N3 O3) (C14 H8 O5)], H2 O'
_chemical_formula_moiety         'C30 H28 F Mn N3 O9'
_chemical_formula_sum            'C30 H28 F Mn N3 O9'
_chemical_formula_weight         648.49
_chemical_name_systematic
;catena-Poly[[[(1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-
3-carboxylato-κ²O³,O⁴)manganese(II)]-μ-4,4'-oxydibenzoato-
κ³O,O':O'']
 monohydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.751(5)
_cell_angle_beta                 112.010(5)
_cell_angle_gamma                102.318(5)
_cell_formula_units_Z            2
_cell_length_a                   10.208(5)
_cell_length_b                   11.915(5)
_cell_length_c                   13.202(5)
_cell_measurement_reflns_used    13533
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.23
_cell_volume                     1390.1(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13533
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_correction_T_min  0.8850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6236
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0863P)²+0.3678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                5434
_reflns_number_total             6236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lh2564.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2217168
_cod_database_fobs_code          2217168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.87296(3) 0.44003(2) 0.32348(2) 0.02128(10) Uani d . 1 . .
C C1 1.1128(2) 0.82195(16) 0.49788(16) 0.0247(4) Uani d . 1 . .
C C2 1.1270(2) 0.90958(17) 0.59100(16) 0.0264(4) Uani d . 1 . .
H H2A 1.0997 0.8865 0.6456 0.032 Uiso calc R 1 . .
C C3 1.1812(2) 1.03007(17) 0.60306(16) 0.0273(4) Uani d . 1 . .
H H3A 1.1903 1.0879 0.6654 0.033 Uiso calc R 1 . .
C C4 1.2219(2) 1.06439(16) 0.52159(17) 0.0262(4) Uani d . 1 . .
C C5 1.2094(2) 0.97946(18) 0.42831(18) 0.0314(4) Uani d . 1 . .
H H5A 1.2378 1.0029 0.3743 0.038 Uiso calc R 1 . .
C C6 1.1536(2) 0.85872(17) 0.41711(18) 0.0297(4) Uani d . 1 . .
H H6A 1.1432 0.8010 0.3541 0.036 Uiso calc R 1 . .
C C7 1.0531(2) 0.69147(17) 0.48503(18) 0.0264(4) Uani d . 1 . .
C C8 1.4875(2) 1.36779(17) 0.38123(17) 0.0265(4) Uani d . 1 . .
C C9 1.3520(2) 1.37948(19) 0.37526(19) 0.0323(4) Uani d . 1 . .
H H9A 1.3122 1.4316 0.3380 0.039 Uiso calc R 1 . .
C C10 1.2758(2) 1.31470(19) 0.42401(19) 0.0315(4) Uani d . 1 . .
H H10A 1.1860 1.3237 0.4205 0.038 Uiso calc R 1 . .
C C11 1.3354(2) 1.23664(16) 0.47793(17) 0.0280(4) Uani d . 1 . .
C C12 1.4669(2) 1.21939(18) 0.48114(18) 0.0329(4) Uani d . 1 . .
H H12A 1.5031 1.1635 0.5143 0.039 Uiso calc R 1 . .
C C13 1.5432(2) 1.28651(19) 0.43436(18) 0.0303(4) Uani d . 1 . .
H H13A 1.6331 1.2773 0.4384 0.036 Uiso calc R 1 . .
C C14 1.5780(2) 1.44426(18) 0.33786(18) 0.0298(4) Uani d . 1 . .
C C15 0.72279(18) 0.18861(15) 0.16263(14) 0.0198(3) Uani d . 1 . .
C C16 0.84417(19) 0.18967(15) 0.13214(15) 0.0208(3) Uani d . 1 . .
C C17 0.8599(2) 0.08327(16) 0.08805(16) 0.0247(4) Uani d . 1 . .
H H17A 0.9375 0.0866 0.0669 0.030 Uiso calc R 1 . .
C C18 0.65597(18) -0.03553(15) 0.10430(14) 0.0201(3) Uani d . 1 . .
C C19 0.62933(18) 0.06987(15) 0.14683(14) 0.0195(3) Uani d . 1 . .
C C20 0.51069(19) 0.06089(16) 0.17796(15) 0.0224(3) Uani d . 1 . .
H H20A 0.4918 0.1299 0.2068 0.027 Uiso calc R 1 . .
C C21 0.42376(19) -0.04923(17) 0.16565(16) 0.0239(4) Uani d . 1 . .
C C22 0.44917(19) -0.15747(15) 0.12569(15) 0.0216(3) Uani d . 1 . .
C C23 0.56632(19) -0.14844(15) 0.09490(15) 0.0208(3) Uani d . 1 . .
H H23A 0.5859 -0.2178 0.0677 0.025 Uiso calc R 1 . .
C C24 0.3535(2) -0.28055(17) 0.22389(17) 0.0278(4) Uani d . 1 . .
H H24A 0.3440 -0.2084 0.2647 0.033 Uiso calc R 1 . .
H H24B 0.4467 -0.2906 0.2713 0.033 Uiso calc R 1 . .
C C25 0.2255(2) -0.38815(17) 0.20169(19) 0.0303(4) Uani d . 1 . .
H H25A 0.2272 -0.3970 0.2737 0.036 Uiso calc R 1 . .
H H25B 0.1318 -0.3765 0.1578 0.036 Uiso calc R 1 . .
C C26 0.2411(2) -0.48454(17) 0.02785(17) 0.0314(4) Uani d . 1 . .
H H26A 0.1473 -0.4761 -0.0203 0.038 Uiso calc R 1 . .
H H26B 0.2525 -0.5562 -0.0121 0.038 Uiso calc R 1 . .
C C27 0.3680(2) -0.37514(16) 0.04987(16) 0.0271(4) Uani d . 1 . .
H H27A 0.4625 -0.3864 0.0925 0.032 Uiso calc R 1 . .
H H27B 0.3646 -0.3653 -0.0223 0.032 Uiso calc R 1 . .
C C28 0.95504(19) 0.30350(15) 0.14442(16) 0.0230(4) Uani d . 1 . .
C C29 0.8106(2) -0.13254(17) 0.02814(19) 0.0298(4) Uani d . 1 . .
H H29A 0.8568 -0.1147 -0.0216 0.036 Uiso calc R 1 . .
H H29B 0.7203 -0.1998 -0.0167 0.036 Uiso calc R 1 . .
C C30 0.9141(3) -0.1668(2) 0.1229(2) 0.0460(6) Uani d . 1 . .
H H30A 0.9362 -0.2358 0.0915 0.069 Uiso calc R 1 . .
H H30B 0.8681 -0.1855 0.1718 0.069 Uiso calc R 1 . .
H H30C 1.0044 -0.1010 0.1665 0.069 Uiso calc R 1 . .
F F1 0.30490(14) -0.05557(11) 0.18978(12) 0.0368(3) Uani d . 1 . .
N N1 0.77241(17) -0.02611(13) 0.07263(14) 0.0234(3) Uani d . 1 . .
N N2 0.35453(17) -0.26761(13) 0.11516(13) 0.0232(3) Uani d . 1 . .
N N3 0.23945(18) -0.49768(14) 0.13743(14) 0.0272(3) Uani d . 1 . .
H H3B 0.1626 -0.5617 0.1228 0.033 Uiso calc R 1 . .
H H3C 0.3240 -0.5105 0.1802 0.033 Uiso calc R 1 . .
O O1 1.01455(17) 0.61842(12) 0.38860(14) 0.0356(3) Uani d . 1 . .
O O2 1.04421(16) 0.66314(13) 0.56977(14) 0.0323(3) Uani d . 1 . .
O O3 1.71509(15) 1.46076(13) 0.38222(13) 0.0342(3) Uani d . 1 . .
O O4 1.51348(18) 1.48909(17) 0.26125(17) 0.0451(4) Uani d . 1 . .
O O5 1.26452(19) 1.18672(13) 0.53831(14) 0.0360(3) Uani d . 1 . .
O O6 0.69325(14) 0.28045(11) 0.19922(12) 0.0260(3) Uani d . 1 . .
O O7 0.96748(15) 0.40179(12) 0.20826(12) 0.0291(3) Uani d . 1 . .
O O8 1.03114(17) 0.29361(12) 0.08966(14) 0.0366(4) Uani d . 1 . .
O O1W 0.7413(5) 0.5678(6) 0.2066(4) 0.0338(16) Uani d PU 0.50(2) A 1
H H1 0.8224 0.6189 0.2575 0.051 Uiso d R 1 A 1
H H2 0.6698 0.5411 0.2226 0.051 Uiso d R 1 A 1
O O1W' 0.7286(5) 0.6219(15) 0.2009(4) 0.064(3) Uani d P 0.50(2) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 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_3
_geom_angle
O3 Mn1 O2 1_445 2_766 94.25(7)
O3 Mn1 O1 1_445 . 99.66(7)
O2 Mn1 O1 2_766 . 110.98(7)
O3 Mn1 O7 1_445 . 159.82(6)
O2 Mn1 O7 2_766 . 98.92(6)
O1 Mn1 O7 . . 89.87(6)
O3 Mn1 O6 1_445 . 83.01(6)
O2 Mn1 O6 2_766 . 90.64(6)
O1 Mn1 O6 . . 157.82(6)
O7 Mn1 O6 . . 81.62(6)
C6 C1 C2 . . 118.53(18)
C6 C1 C7 . . 121.02(17)
C2 C1 C7 . . 120.45(18)
C3 C2 C1 . . 120.77(18)
C3 C2 H2A . . 119.6
C1 C2 H2A . . 119.6
C2 C3 C4 . . 119.57(18)
C2 C3 H3A . . 120.2
C4 C3 H3A . . 120.2
O5 C4 C5 . . 124.49(18)
O5 C4 C3 . . 114.36(17)
C5 C4 C3 . . 121.01(18)
C4 C5 C6 . . 118.62(19)
C4 C5 H5A . . 120.7
C6 C5 H5A . . 120.7
C5 C6 C1 . . 121.51(18)
C5 C6 H6A . . 119.2
C1 C6 H6A . . 119.2
O2 C7 O1 . . 125.27(18)
O2 C7 C1 . . 117.92(18)
O1 C7 C1 . . 116.81(18)
C9 C8 C13 . . 118.67(19)
C9 C8 C14 . . 121.97(18)
C13 C8 C14 . . 119.29(17)
C10 C9 C8 . . 121.04(19)
C10 C9 H9A . . 119.5
C8 C9 H9A . . 119.5
C11 C10 C9 . . 118.86(19)
C11 C10 H10A . . 120.6
C9 C10 H10A . . 120.6
C10 C11 C12 . . 121.40(19)
C10 C11 O5 . . 116.02(19)
C12 C11 O5 . . 122.25(19)
C13 C12 C11 . . 119.01(19)
C13 C12 H12A . . 120.5
C11 C12 H12A . . 120.5
C12 C13 C8 . . 120.93(19)
C12 C13 H13A . . 119.5
C8 C13 H13A . . 119.5
O3 C14 O4 . . 124.1(2)
O3 C14 C8 . . 116.81(19)
O4 C14 C8 . . 119.05(18)
O6 C15 C16 . . 124.88(15)
O6 C15 C19 . . 119.88(16)
C16 C15 C19 . . 115.23(15)
C17 C16 C15 . . 119.13(15)
C17 C16 C28 . . 117.57(16)
C15 C16 C28 . . 123.30(16)
N1 C17 C16 . . 125.34(17)
N1 C17 H17A . . 117.3
C16 C17 H17A . . 117.3
N1 C18 C19 . . 118.70(15)
N1 C18 C23 . . 121.14(16)
C19 C18 C23 . . 120.16(16)
C18 C19 C20 . . 118.98(16)
C18 C19 C15 . . 122.11(16)
C20 C19 C15 . . 118.89(16)
C21 C20 C19 . . 119.72(17)
C21 C20 H20A . . 120.1
C19 C20 H20A . . 120.1
F1 C21 C20 . . 118.42(16)
F1 C21 C22 . . 118.55(15)
C20 C21 C22 . . 123.01(16)
C23 C22 N2 . . 123.11(16)
C23 C22 C21 . . 117.17(15)
N2 C22 C21 . . 119.69(16)
C22 C23 C18 . . 120.92(16)
C22 C23 H23A . . 119.5
C18 C23 H23A . . 119.5
N2 C24 C25 . . 110.46(16)
N2 C24 H24A . . 109.6
C25 C24 H24A . . 109.6
N2 C24 H24B . . 109.6
C25 C24 H24B . . 109.6
H24A C24 H24B . . 108.1
N3 C25 C24 . . 109.14(16)
N3 C25 H25A . . 109.9
C24 C25 H25A . . 109.9
N3 C25 H25B . . 109.9
C24 C25 H25B . . 109.9
H25A C25 H25B . . 108.3
N3 C26 C27 . . 110.69(15)
N3 C26 H26A . . 109.5
C27 C26 H26A . . 109.5
N3 C26 H26B . . 109.5
C27 C26 H26B . . 109.5
H26A C26 H26B . . 108.1
N2 C27 C26 . . 109.42(16)
N2 C27 H27A . . 109.8
C26 C27 H27A . . 109.8
N2 C27 H27B . . 109.8
C26 C27 H27B . . 109.8
H27A C27 H27B . . 108.2
O8 C28 O7 . . 123.65(15)
O8 C28 C16 . . 116.83(16)
O7 C28 C16 . . 119.52(16)
N1 C29 C30 . . 111.51(17)
N1 C29 H29A . . 109.3
C30 C29 H29A . . 109.3
N1 C29 H29B . . 109.3
C30 C29 H29B . . 109.3
H29A C29 H29B . . 108.0
C29 C30 H30A . . 109.5
C29 C30 H30B . . 109.5
H30A C30 H30B . . 109.5
C29 C30 H30C . . 109.5
H30A C30 H30C . . 109.5
H30B C30 H30C . . 109.5
C17 N1 C18 . . 119.41(15)
C17 N1 C29 . . 117.84(15)
C18 N1 C29 . . 122.66(15)
C22 N2 C27 . . 115.72(15)
C22 N2 C24 . . 114.10(14)
C27 N2 C24 . . 111.64(15)
C25 N3 C26 . . 110.69(15)
C25 N3 H3B . . 109.5
C26 N3 H3B . . 109.5
C25 N3 H3C . . 109.5
C26 N3 H3C . . 109.5
H3B N3 H3C . . 108.1
C7 O1 Mn1 . . 127.16(13)
C7 O2 Mn1 . 2_766 139.01(13)
C14 O3 Mn1 . 1_665 136.07(15)
C4 O5 C11 . . 120.98(16)
C15 O6 Mn1 . . 119.80(11)
C28 O7 Mn1 . . 131.03(11)
H1 O1W H2 . . 120.8
H1 O1W' H2 . . 86.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 O3 1_445 2.0723(16)
Mn1 O2 2_766 2.0997(15)
Mn1 O1 . 2.1028(16)
Mn1 O7 . 2.1170(15)
Mn1 O6 . 2.1827(14)
C1 C6 . 1.390(3)
C1 C2 . 1.395(3)
C1 C7 . 1.496(3)
C2 C3 . 1.379(3)
C2 H2A . 0.9300
C3 C4 . 1.387(3)
C3 H3A . 0.9300
C4 O5 . 1.378(2)
C4 C5 . 1.385(3)
C5 C6 . 1.387(3)
C5 H5A . 0.9300
C6 H6A . 0.9300
C7 O2 . 1.256(3)
C7 O1 . 1.264(3)
C8 C9 . 1.393(3)
C8 C13 . 1.394(3)
C8 C14 . 1.498(3)
C9 C10 . 1.386(3)
C9 H9A . 0.9300
C10 C11 . 1.380(3)
C10 H10A . 0.9300
C11 C12 . 1.387(3)
C11 O5 . 1.392(2)
C12 C13 . 1.381(3)
C12 H12A . 0.9300
C13 H13A . 0.9300
C14 O3 . 1.251(3)
C14 O4 . 1.263(3)
C15 O6 . 1.255(2)
C15 C16 . 1.437(2)
C15 C19 . 1.456(2)
C16 C17 . 1.361(3)
C16 C28 . 1.507(2)
C17 N1 . 1.344(2)
C17 H17A . 0.9300
C18 N1 . 1.390(2)
C18 C19 . 1.401(2)
C18 C23 . 1.411(2)
C19 C20 . 1.408(2)
C20 C21 . 1.360(2)
C20 H20A . 0.9300
C21 F1 . 1.356(2)
C21 C22 . 1.414(3)
C22 C23 . 1.390(3)
C22 N2 . 1.402(2)
C23 H23A . 0.9300
C24 N2 . 1.476(2)
C24 C25 . 1.515(3)
C24 H24A . 0.9700
C24 H24B . 0.9700
C25 N3 . 1.483(3)
C25 H25A . 0.9700
C25 H25B . 0.9700
C26 N3 . 1.490(3)
C26 C27 . 1.523(2)
C26 H26A . 0.9700
C26 H26B . 0.9700
C27 N2 . 1.468(2)
C27 H27A . 0.9700
C27 H27B . 0.9700
C28 O8 . 1.252(2)
C28 O7 . 1.259(2)
C29 N1 . 1.487(2)
C29 C30 . 1.494(3)
C29 H29A . 0.9700
C29 H29B . 0.9700
C30 H30A . 0.9600
C30 H30B . 0.9600
C30 H30C . 0.9600
N3 H3B . 0.9000
N3 H3C . 0.9000
O2 Mn1 2_766 2.0997(15)
O3 Mn1 1_665 2.0723(16)
O1W H1 . 0.8501
O1W H2 . 0.8500
O1W' H1 . 0.9823
O1W' H2 . 1.1648
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
O1W' H2 O3 1_445 1.16 2.40 3.359(14) 138 y
O1W' H2 O4 1_445 1.16 1.87 2.874(12) 142 y
N3 H3B O8 1_445 0.90 1.80 2.694(3) 169 y
N3 H3C O4 1_435 0.90 1.83 2.716(3) 169 y
