##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2013-03-18
_journal_date_accepted     2013-05-21
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2013
_journal_volume     69
_journal_issue      7
_journal_page_first     704
_journal_page_last     708
_journal_paper_category     FM
_journal_paper_doi     10.1107/S0108270113014078
_journal_coeditor_code     KU3096
_publ_contact_author_name     'Molokeev, Maxim'
_publ_contact_author_address
;
Kirensky Institute of Physics
Siberian Branch of the Russian Academy of Sciences
Akademgorodok 50-38
660036 Krasnoyarsk
Russian Federation
;
_publ_contact_author_email     msmolokeev@gmail.com
_publ_contact_author_fax     '+(3912)43-89-23'
_publ_contact_author_phone     '+7-950-437-17-72'
_publ_section_title
;
Bridging behaviour of the 2-thiobarbiturate anion in its complexes with LiI
and NaI
;
loop_
    _publ_author_name
    _publ_author_address
    'Golovnev, Nikolay'
;
Siberian State University
Svobodny 79
660041 Krasnoyarsk
Russian Federation
;
    'Molokeev, Maxim'
;
Kirensky Institute of Physics
Siberian Branch of the Russian Academy of Sciences
Akademgorodok 50-38
660036 Krasnoyarsk
Russian Federation
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;\
μ-Aqua-octaaquabis(μ-2-thiobarbiturato-\
κ²O:O')bis(2-thiobarbiturato-κO)tetralithium(I)
dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H30 Li4 N8 O17 S4, 2(H2 O)'
_chemical_formula_sum     'C16 H34 Li4 N8 O19 S4'
_chemical_formula_iupac     '[Li4 (C4 H3 N2 O2 S)4 (H2 O)9] , 2H2 O'
_chemical_formula_weight     798.51
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_space_group_name_hall     'P 2c -2n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    'x+1/2, -y+1/2, z'
    '-x+1/2, y+1/2, z+1/2'
_cell_length_a     18.1669(16)
_cell_length_b     7.2059(6)
_cell_length_c     26.435(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     3460.6(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9969
_cell_measurement_theta_min     2.24
_cell_measurement_theta_max     29.04
_cell_measurement_temperature     296(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.5
_exptl_crystal_size_mid     0.1
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.532
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1656
_exptl_absorpt_coefficient_mu     0.360
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2004)'
_exptl_absorpt_correction_T_min     0.6281
_exptl_absorpt_correction_T_max     0.7459
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     31550
_diffrn_reflns_av_R_equivalents     0.0374
_diffrn_reflns_av_sigmaI/netI     0.0367
_diffrn_reflns_theta_min     2.24
_diffrn_reflns_theta_max     29.71
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.962
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -25
_diffrn_reflns_limit_h_max     24
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -36
_diffrn_reflns_limit_l_max     35
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R-factors based on ALL data will be
even larger.
;
_reflns_number_total     9173
_reflns_number_gt     7512
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0664
_refine_ls_R_factor_gt     0.0529
_refine_ls_wR_factor_gt     0.1356
_refine_ls_wR_factor_ref     0.1462
_refine_ls_goodness_of_fit_ref     1.029
_refine_ls_restrained_S_all     1.032
_refine_ls_number_reflns     9173
_refine_ls_number_parameters     526
_refine_ls_number_restraints     38
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0909P)²+0.7869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.119
_refine_diff_density_min     -0.417
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), with 4988 Friedel pairs'
_refine_ls_abs_structure_Flack     0.05(6)
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'
    'Li' 'Li' -0.0003 0.0001
                         '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'
    'S' 'S' 0.1246 0.1234
                         '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'
_computing_data_collection     'APEX2 (Bruker, 2008)'
_computing_cell_refinement     'APEX2 (Bruker, 2008)'
_computing_data_reduction     'SAINT (Bruker, 2008)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2005)'
_computing_publication_material     'publCIF (Westrip, 2010)'
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    S S1 -0.32975(4) 0.44593(15) 0.93058(3) 0.0460(2) Uani d . 1 1 . .
    O O1A -0.12710(12) 0.3412(4) 1.05048(8) 0.0473(6) Uani d . 1 1 . .
    O O2A -0.07137(11) 0.4253(3) 0.87691(9) 0.0380(5) Uani d . 1 1 . .
    N N1A -0.18758(13) 0.4289(4) 0.90675(10) 0.0319(5) Uani d . 1 1 . .
    H H1A -0.2022 0.4481 0.8763 0.038 Uiso calc R 1 1 . .
    N N3A -0.21451(13) 0.3896(4) 0.99082(9) 0.0314(5) Uani d . 1 1 . .
    H H3A -0.2464 0.3845 1.0148 0.038 Uiso calc R 1 1 . .
    C C2A -0.23944(15) 0.4194(4) 0.94365(11) 0.0297(6) Uani d . 1 1 . .
    C C4A -0.14014(16) 0.3663(5) 1.00368(11) 0.0336(6) Uani d . 1 1 . .
    C C5A -0.08962(15) 0.3764(5) 0.96457(11) 0.0345(6) Uani d . 1 1 . .
    H H5A -0.0398 0.3606 0.9716 0.041 Uiso calc R 1 1 . .
    C C6A -0.11185(15) 0.4097(4) 0.91498(11) 0.0295(6) Uani d . 1 1 . .
    S S2 0.49863(4) 0.55297(14) 0.86972(3) 0.0448(2) Uani d . 1 1 . .
    O O1B 0.36100(13) 0.6751(5) 1.02641(9) 0.0566(7) Uani d D 1 1 . .
    O O2B 0.23001(11) 0.5247(4) 0.87771(9) 0.0401(5) Uani d . 1 1 . .
    N N1B 0.35362(13) 0.5480(4) 0.88002(10) 0.0341(6) Uani d . 1 1 . .
    H H1B 0.3534 0.5227 0.8482 0.041 Uiso calc R 1 1 . .
    N N3B 0.41753(13) 0.6201(4) 0.95187(10) 0.0334(5) Uani d . 1 1 . .
    H H3B 0.4588 0.6412 0.9668 0.040 Uiso calc R 1 1 . .
    C C2B 0.41924(15) 0.5754(4) 0.90225(11) 0.0294(6) Uani d . 1 1 . .
    C C4B 0.35339(17) 0.6342(5) 0.98044(12) 0.0358(6) Uani d . 1 1 . .
    C C5B 0.28675(16) 0.6015(5) 0.95577(11) 0.0347(6) Uani d . 1 1 . .
    H H5B 0.2428 0.6092 0.9736 0.042 Uiso calc R 1 1 . .
    C C6B 0.28583(15) 0.5575(4) 0.90452(12) 0.0305(6) Uani d . 1 1 . .
    S S3 0.57893(4) 0.43620(13) 0.72718(3) 0.0408(2) Uani d . 1 1 . .
    O O1C 0.37188(11) 0.2871(4) 0.61372(8) 0.0405(5) Uani d . 1 1 . .
    O O2C 0.32159(11) 0.4328(3) 0.78450(9) 0.0401(5) Uani d . 1 1 . .
    N N1C 0.43759(13) 0.4275(4) 0.75270(9) 0.0306(5) Uani d . 1 1 . .
    H H1C 0.4532 0.4560 0.7824 0.037 Uiso calc R 1 1 . .
    N N3C 0.46209(13) 0.3618(4) 0.66988(9) 0.0332(5) Uani d . 1 1 . .
    H H3C 0.4933 0.3493 0.6457 0.040 Uiso calc R 1 1 . .
    C C2C 0.48802(15) 0.4072(4) 0.71578(10) 0.0278(5) Uani d . 1 1 . .
    C C4C 0.38743(14) 0.3331(4) 0.65870(11) 0.0315(6) Uani d . 1 1 . .
    C C5C 0.33775(16) 0.3561(5) 0.69784(11) 0.0332(6) Uani d . 1 1 . .
    H H5C 0.2878 0.3382 0.6918 0.040 Uiso calc R 1 1 . .
    C C6C 0.36125(15) 0.4055(4) 0.74614(11) 0.0282(5) Uani d . 1 1 . .
    S S4 -0.24740(4) 0.54046(15) 0.78840(3) 0.0472(2) Uani d . 1 1 . .
    O O1D -0.10559(13) 0.6778(5) 0.63364(10) 0.0557(8) Uani d . 1 1 . .
    O O2D 0.02093(11) 0.5294(3) 0.78496(8) 0.0378(5) Uani d . 1 1 . .
    N N1D -0.10247(13) 0.5468(4) 0.78017(10) 0.0336(6) Uani d . 1 1 . .
    H H1D -0.1031 0.5188 0.8118 0.040 Uiso calc R 1 1 . .
    N N3D -0.16421(14) 0.6223(4) 0.70818(10) 0.0360(6) Uani d . 1 1 . .
    H H3D -0.2051 0.6462 0.6931 0.043 Uiso calc R 1 1 . .
    C C2D -0.16756(16) 0.5720(4) 0.75731(11) 0.0320(6) Uani d . 1 1 . .
    C C4D -0.09904(17) 0.6389(4) 0.67961(12) 0.0335(6) Uani d . 1 1 . .
    C C5D -0.03335(15) 0.6116(4) 0.70584(12) 0.0333(6) Uani d . 1 1 . .
    H H5D 0.0112 0.6265 0.6890 0.040 Uiso calc R 1 1 . .
    C C6D -0.03340(15) 0.5623(4) 0.75687(11) 0.0277(6) Uani d . 1 1 . .
    O O1 0.08980(13) 0.5727(4) 0.90701(10) 0.0423(6) Uani d D 1 1 . .
    H H11 0.1376(15) 0.586(6) 0.9027(17) 0.051 Uiso d D 1 1 . .
    H H12 0.071(2) 0.684(4) 0.9062(15) 0.051 Uiso d D 1 1 . .
    O O2 0.16179(14) 0.5818(4) 0.75851(10) 0.0453(6) Uani d D 1 1 . .
    H H21 0.1167(16) 0.588(6) 0.7681(17) 0.054 Uiso d D 1 1 . .
    H H22 0.175(2) 0.694(4) 0.7663(16) 0.054 Uiso d D 1 1 . .
    O O3 -0.29199(13) 0.3821(4) 1.08541(9) 0.0460(6) Uani d D 1 1 . .
    H H31 -0.321(2) 0.292(5) 1.1011(15) 0.055 Uiso d D 1 1 . .
    H H32 -0.317(2) 0.485(4) 1.0900(17) 0.055 Uiso d D 1 1 . .
    O O4 0.12485(15) 0.2775(3) 0.83031(10) 0.0348(4) Uani d D 1 1 . .
    H H41 0.1060(19) 0.209(5) 0.8041(12) 0.042 Uiso d D 1 1 . .
    H H42 0.128(2) 0.193(5) 0.8536(13) 0.042 Uiso d D 1 1 . .
    O O5 0.44684(14) 0.3967(4) 0.51176(9) 0.0477(6) Uani d D 1 1 . .
    H H51 0.414(2) 0.459(5) 0.4903(14) 0.057 Uiso d D 1 1 . .
    H H52 0.450(2) 0.484(5) 0.5362(13) 0.057 Uiso d D 1 1 . .
    O O6 0.39648(18) -0.0065(5) 0.51317(12) 0.0603(7) Uani d D 1 1 . .
    H H61 0.409(3) 0.013(6) 0.4814(11) 0.072 Uiso d D 1 1 . .
    H H62 0.412(2) -0.119(5) 0.5227(16) 0.072 Uiso d D 1 1 . .
    O O7 0.53252(12) 0.1768(4) 0.58381(10) 0.0455(6) Uani d D 1 1 . .
    H H71 0.5580(17) 0.253(4) 0.5647(14) 0.055 Uiso d D 1 1 . .
    H H72 0.555(2) 0.080(4) 0.5941(15) 0.055 Uiso d D 1 1 . .
    O O8 -0.19522(16) 0.1320(5) 1.15046(11) 0.0628(8) Uani d D 1 1 . .
    H H81 -0.204(3) 0.041(3) 1.1268(11) 0.075 Uiso d D 1 1 . .
    H H82 -0.1514(13) 0.092(6) 1.1636(16) 0.075 Uiso d D 1 1 . .
    O O9 0.2722(2) 0.6782(8) 1.10410(13) 0.0980(14) Uani d D 1 1 . .
    H H91 0.2223(8) 0.680(8) 1.097(2) 0.118 Uiso d D 1 1 . .
    H H92 0.294(2) 0.697(5) 1.0722(10) 0.118 Uiso d D 1 1 . .
    O O10 -0.14991(19) 0.5288(5) 1.15617(14) 0.0697(9) Uani d D 1 1 . .
    H H101 -0.149(3) 0.527(6) 1.1906(4) 0.084 Uiso d D 1 1 . .
    H H102 -0.184(2) 0.617(5) 1.1487(16) 0.084 Uiso d D 1 1 . .
    O O11 -0.0041(2) 0.8412(7) 0.57324(18) 0.1108(18) Uani d D 1 1 . .
    H H111 -0.023(3) 0.777(9) 0.6000(19) 0.133 Uiso d D 1 1 . .
    H H112 0.038(2) 0.783(8) 0.565(2) 0.133 Uiso d D 1 1 . .
    Li Li1 0.2175(3) 0.4343(9) 0.8083(2) 0.0415(13) Uani d . 1 1 . .
    Li Li2 0.0329(3) 0.4320(9) 0.8551(2) 0.0433(13) Uani d . 1 1 . .
    Li Li3 0.4323(3) 0.1872(12) 0.5582(2) 0.0563(17) Uani d . 1 1 . .
    Li Li4 -0.1885(3) 0.3472(11) 1.1095(2) 0.0532(16) Uani d . 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    Li1 O2B . 1.959(6) y
    Li1 O2 . 1.972(6) y
    Li1 O2C . 1.993(6) y
    Li1 O4 . 2.109(6) y
    Li2 O2A . 1.980(6) y
    Li2 O1 . 1.995(6) y
    Li2 O2D . 1.995(7) y
    Li2 O4 . 2.112(6) y
    Li3 O7 . 1.944(6) y
    Li3 O6 . 1.947(8) y
    Li3 O5 . 1.964(9) y
    Li3 O1C . 1.969(6) y
    Li4 O8 . 1.895(7) y
    Li4 O1A . 1.919(6) y
    Li4 O10 . 1.930(9) y
    Li4 O3 . 2.001(7) y
    S1 C2A . 1.688(3) ?
    O1A C4A . 1.273(4) ?
    O2A C6A . 1.251(4) ?
    N1A C2A . 1.358(4) ?
    N1A C6A . 1.400(4) ?
    N1A H1A . 0.8600 ?
    N3A C2A . 1.344(4) ?
    N3A C4A . 1.403(4) ?
    N3A H3A . 0.8600 ?
    C4A C5A . 1.384(4) ?
    C5A C6A . 1.393(4) ?
    C5A H5A . 0.9300 ?
    S2 C2B . 1.687(3) ?
    O1B C4B . 1.258(4) ?
    O2B C6B . 1.260(4) ?
    N1B C2B . 1.344(4) ?
    N1B C6B . 1.393(4) ?
    N1B H1B . 0.8600 ?
    N3B C2B . 1.351(4) ?
    N3B C4B . 1.392(4) ?
    N3B H3B . 0.8600 ?
    C4B C5B . 1.395(4) ?
    C5B C6B . 1.391(4) ?
    C5B H5B . 0.9300 ?
    S3 C2C . 1.692(3) ?
    O1C C4C . 1.266(4) ?
    O2C C6C . 1.259(4) ?
    N1C C2C . 1.347(4) ?
    N1C C6C . 1.407(3) ?
    N1C H1C . 0.8600 ?
    N3C C2C . 1.342(4) ?
    N3C C4C . 1.403(4) ?
    N3C H3C . 0.8600 ?
    C4C C5C . 1.383(4) ?
    C5C C6C . 1.393(4) ?
    C5C H5C . 0.9300 ?
    S4 C2D . 1.682(3) ?
    O1D C4D . 1.253(4) ?
    O2D C6D . 1.258(3) ?
    N1D C2D . 1.340(4) ?
    N1D C6D . 1.402(4) ?
    N1D H1D . 0.8600 ?
    N3D C2D . 1.350(4) ?
    N3D C4D . 1.409(4) ?
    N3D H3D . 0.8600 ?
    C4D C5D . 1.394(4) ?
    C5D C6D . 1.395(4) ?
    C5D H5D . 0.9300 ?
    O1 H11 . 0.88(3) ?
    O1 H12 . 0.87(3) ?
    O2 H21 . 0.86(3) ?
    O2 H22 . 0.87(3) ?
    O3 H31 . 0.94(3) ?
    O3 H32 . 0.88(3) ?
    O4 H41 . 0.92(2) ?
    O4 H42 . 0.87(2) ?
    O5 H51 . 0.93(2) ?
    O5 H52 . 0.90(2) ?
    O6 H61 . 0.88(3) ?
    O6 H62 . 0.89(2) ?
    O7 H71 . 0.878(19) ?
    O7 H72 . 0.85(2) ?
    O8 H81 . 0.922(9) ?
    O8 H82 . 0.913(10) ?
    O9 H91 . 0.923(10) ?
    O9 H92 . 0.940(8) ?
    O10 H101 . 0.910(10) ?
    O10 H102 . 0.904(10) ?
    O11 H111 . 0.91(3) ?
    O11 H112 . 0.901(10) ?
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
    _geom_angle_publ_flag
    C4A O1A Li4 . . 132.8(3) ?
    C6A O2A Li2 . . 143.0(3) ?
    C2A N1A C6A . . 124.4(3) ?
    C2A N1A H1A . . 117.8 ?
    C6A N1A H1A . . 117.8 ?
    C2A N3A C4A . . 124.6(2) ?
    C2A N3A H3A . . 117.7 ?
    C4A N3A H3A . . 117.7 ?
    N3A C2A N1A . . 116.2(2) ?
    N3A C2A S1 . . 122.4(2) ?
    N1A C2A S1 . . 121.4(2) ?
    O1A C4A C5A . . 127.6(3) ?
    O1A C4A N3A . . 115.6(3) ?
    C5A C4A N3A . . 116.8(3) ?
    C4A C5A C6A . . 121.3(3) ?
    C4A C5A H5A . . 119.3 ?
    C6A C5A H5A . . 119.3 ?
    O2A C6A C5A . . 127.0(3) ?
    O2A C6A N1A . . 116.3(3) ?
    C5A C6A N1A . . 116.6(3) ?
    C6B O2B Li1 . . 133.0(3) ?
    C2B N1B C6B . . 125.0(3) ?
    C2B N1B H1B . . 117.5 ?
    C6B N1B H1B . . 117.5 ?
    C2B N3B C4B . . 124.3(3) ?
    C2B N3B H3B . . 117.9 ?
    C4B N3B H3B . . 117.9 ?
    N1B C2B N3B . . 116.0(3) ?
    N1B C2B S2 . . 121.4(2) ?
    N3B C2B S2 . . 122.5(2) ?
    O1B C4B N3B . . 116.7(3) ?
    O1B C4B C5B . . 125.9(3) ?
    N3B C4B C5B . . 117.4(3) ?
    C6B C5B C4B . . 120.3(3) ?
    C6B C5B H5B . . 119.9 ?
    C4B C5B H5B . . 119.9 ?
    O2B C6B C5B . . 126.9(3) ?
    O2B C6B N1B . . 116.2(3) ?
    C5B C6B N1B . . 116.9(3) ?
    C4C O1C Li3 . . 132.2(3) ?
    C6C O2C Li1 . . 143.0(3) ?
    C2C N1C C6C . . 124.7(2) ?
    C2C N1C H1C . . 117.7 ?
    C6C N1C H1C . . 117.7 ?
    C2C N3C C4C . . 124.4(2) ?
    C2C N3C H3C . . 117.8 ?
    C4C N3C H3C . . 117.8 ?
    N3C C2C N1C . . 116.3(2) ?
    N3C C2C S3 . . 122.3(2) ?
    N1C C2C S3 . . 121.4(2) ?
    O1C C4C C5C . . 126.0(3) ?
    O1C C4C N3C . . 116.9(2) ?
    C5C C4C N3C . . 117.1(3) ?
    C4C C5C C6C . . 121.1(3) ?
    C4C C5C H5C . . 119.5 ?
    C6C C5C H5C . . 119.5 ?
    O2C C6C C5C . . 127.1(3) ?
    O2C C6C N1C . . 116.6(3) ?
    C5C C6C N1C . . 116.4(2) ?
    C6D O2D Li2 . . 134.5(2) ?
    C2D N1D C6D . . 125.5(3) ?
    C2D N1D H1D . . 117.2 ?
    C6D N1D H1D . . 117.2 ?
    C2D N3D C4D . . 125.2(3) ?
    C2D N3D H3D . . 117.4 ?
    C4D N3D H3D . . 117.4 ?
    N1D C2D N3D . . 115.5(3) ?
    N1D C2D S4 . . 121.5(2) ?
    N3D C2D S4 . . 123.0(2) ?
    O1D C4D C5D . . 126.5(3) ?
    O1D C4D N3D . . 117.3(3) ?
    C5D C4D N3D . . 116.1(3) ?
    C4D C5D C6D . . 121.1(3) ?
    C4D C5D H5D . . 119.5 ?
    C6D C5D H5D . . 119.5 ?
    O2D C6D C5D . . 128.2(3) ?
    O2D C6D N1D . . 115.3(3) ?
    C5D C6D N1D . . 116.5(2) ?
    Li2 O1 H11 . . 118(3) ?
    Li2 O1 H12 . . 104(3) ?
    H11 O1 H12 . . 107(4) ?
    Li1 O2 H21 . . 109(3) ?
    Li1 O2 H22 . . 102(3) ?
    H21 O2 H22 . . 98(4) ?
    Li4 O3 H31 . . 108(3) ?
    Li4 O3 H32 . . 123(3) ?
    H31 O3 H32 . . 104(4) ?
    Li1 O4 Li2 . . 115.8(2) ?
    Li1 O4 H41 . . 112(2) ?
    Li2 O4 H41 . . 103(2) ?
    Li1 O4 H42 . . 121(3) ?
    Li2 O4 H42 . . 102(3) ?
    H41 O4 H42 . . 101(3) ?
    Li3 O5 H51 . . 131(3) ?
    Li3 O5 H52 . . 96(3) ?
    H51 O5 H52 . . 98(3) ?
    Li3 O6 H61 . . 112(3) ?
    Li3 O6 H62 . . 112(3) ?
    H61 O6 H62 . . 109(3) ?
    Li3 O7 H71 . . 106(2) ?
    Li3 O7 H72 . . 126(3) ?
    H71 O7 H72 . . 116(3) ?
    Li4 O8 H81 . . 102(2) ?
    Li4 O8 H82 . . 115(3) ?
    H81 O8 H82 . . 101(5) ?
    H91 O9 H92 . . 104(4) ?
    Li4 O10 H101 . . 129(3) ?
    Li4 O10 H102 . . 95(3) ?
    H101 O10 H102 . . 104(3) ?
    H111 O11 H112 . . 106(3) ?
    O2B Li1 O2 . . 120.3(3) ?
    O2B Li1 O2C . . 100.8(3) ?
    O2 Li1 O2C . . 106.2(3) ?
    O2B Li1 O4 . . 90.7(2) ?
    O2 Li1 O4 . . 93.6(2) ?
    O2C Li1 O4 . . 147.3(4) ?
    O2B Li1 H22 . . 102.6(9) ?
    O2 Li1 H22 . . 21.7(8) ?
    O2C Li1 H22 . . 99.7(11) ?
    O4 Li1 H22 . . 107.5(10) ?
    O2A Li2 O2D . . 100.1(3) ?
    O2A Li2 O1 . . 108.0(3) ?
    O2D Li2 O1 . . 121.1(3) ?
    O2A Li2 O4 . . 146.5(4) ?
    O2D Li2 O4 . . 89.0(2) ?
    O1 Li2 O4 . . 94.1(2) ?
    O7 Li3 O6 . . 119.9(4) ?
    O7 Li3 O5 . . 97.0(4) ?
    O6 Li3 O5 . . 102.4(3) ?
    O7 Li3 O1C . . 106.1(3) ?
    O6 Li3 O1C . . 122.1(4) ?
    O5 Li3 O1C . . 105.1(4) ?
    O7 Li3 H52 . . 89.4(11) ?
    O6 Li3 H52 . . 125.1(8) ?
    O5 Li3 H52 . . 23.7(8) ?
    O1C Li3 H52 . . 85.8(10) ?
    O7 Li3 H71 . . 21.2(7) ?
    O6 Li3 H71 . . 121.1(10) ?
    O5 Li3 H71 . . 76.0(7) ?
    O1C Li3 H71 . . 114.5(10) ?
    H52 Li3 H71 . . 71.5(13) ?
    O8 Li4 O1A . . 118.9(4) ?
    O8 Li4 O10 . . 102.3(3) ?
    O1A Li4 O10 . . 108.9(3) ?
    O8 Li4 O3 . . 103.0(3) ?
    O1A Li4 O3 . . 106.9(3) ?
    O10 Li4 O3 . . 117.4(4) ?
    O8 Li4 H81 . . 23.4(6) ?
    O1A Li4 H81 . . 102.4(10) ?
    O10 Li4 H81 . . 125.1(8) ?
    O3 Li4 H81 . . 94.0(14) ?
    O8 Li4 H102 . . 117.2(10) ?
    O1A Li4 H102 . . 112.2(12) ?
    O10 Li4 H102 . . 24.1(7) ?
    O3 Li4 H102 . . 94.4(9) ?
    H81 Li4 H102 . . 140.1(12) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C4A N3A C2A N1A . . . . -0.8(4) ?
    C4A N3A C2A S1 . . . . 179.8(2) ?
    C6A N1A C2A N3A . . . . 0.1(4) ?
    C6A N1A C2A S1 . . . . 179.5(2) ?
    Li4 O1A C4A C5A . . . . 173.0(4) ?
    Li4 O1A C4A N3A . . . . -5.7(6) ?
    C2A N3A C4A O1A . . . . 179.3(3) ?
    C2A N3A C4A C5A . . . . 0.5(5) ?
    O1A C4A C5A C6A . . . . -178.2(4) ?
    N3A C4A C5A C6A . . . . 0.5(5) ?
    Li2 O2A C6A C5A . . . . -4.0(7) ?
    Li2 O2A C6A N1A . . . . 175.6(4) ?
    C4A C5A C6A O2A . . . . 178.5(3) ?
    C4A C5A C6A N1A . . . . -1.1(5) ?
    C2A N1A C6A O2A . . . . -178.8(3) ?
    C2A N1A C6A C5A . . . . 0.8(5) ?
    C6B N1B C2B N3B . . . . -1.8(5) ?
    C6B N1B C2B S2 . . . . 177.7(2) ?
    C4B N3B C2B N1B . . . . 1.6(5) ?
    C4B N3B C2B S2 . . . . -177.9(2) ?
    C2B N3B C4B O1B . . . . 179.2(3) ?
    C2B N3B C4B C5B . . . . -0.6(5) ?
    O1B C4B C5B C6B . . . . 179.9(4) ?
    N3B C4B C5B C6B . . . . -0.3(5) ?
    Li1 O2B C6B C5B . . . . -171.9(4) ?
    Li1 O2B C6B N1B . . . . 7.9(5) ?
    C4B C5B C6B O2B . . . . 179.9(3) ?
    C4B C5B C6B N1B . . . . 0.1(5) ?
    C2B N1B C6B O2B . . . . -178.8(3) ?
    C2B N1B C6B C5B . . . . 1.0(5) ?
    C4C N3C C2C N1C . . . . -0.7(4) ?
    C4C N3C C2C S3 . . . . 178.9(2) ?
    C6C N1C C2C N3C . . . . -0.4(4) ?
    C6C N1C C2C S3 . . . . -179.9(2) ?
    Li3 O1C C4C C5C . . . . -162.1(4) ?
    Li3 O1C C4C N3C . . . . 17.3(6) ?
    C2C N3C C4C O1C . . . . -178.6(3) ?
    C2C N3C C4C C5C . . . . 0.8(4) ?
    O1C C4C C5C C6C . . . . 179.4(3) ?
    N3C C4C C5C C6C . . . . 0.0(5) ?
    Li1 O2C C6C C5C . . . . -0.3(7) ?
    Li1 O2C C6C N1C . . . . 179.6(4) ?
    C4C C5C C6C O2C . . . . 179.0(3) ?
    C4C C5C C6C N1C . . . . -0.9(5) ?
    C2C N1C C6C O2C . . . . -178.8(3) ?
    C2C N1C C6C C5C . . . . 1.2(4) ?
    C6D N1D C2D N3D . . . . -2.3(5) ?
    C6D N1D C2D S4 . . . . 177.2(2) ?
    C4D N3D C2D N1D . . . . 3.8(5) ?
    C4D N3D C2D S4 . . . . -175.7(2) ?
    C2D N3D C4D O1D . . . . 176.4(3) ?
    C2D N3D C4D C5D . . . . -4.1(5) ?
    O1D C4D C5D C6D . . . . -177.7(4) ?
    N3D C4D C5D C6D . . . . 2.8(5) ?
    Li2 O2D C6D C5D . . . . -172.0(4) ?
    Li2 O2D C6D N1D . . . . 7.8(5) ?
    C4D C5D C6D O2D . . . . 178.3(3) ?
    C4D C5D C6D N1D . . . . -1.6(4) ?
    C2D N1D C6D O2D . . . . -178.6(3) ?
    C2D N1D C6D C5D . . . . 1.3(5) ?
    C6B O2B Li1 O2 . . . . -122.9(4) ?
    C6B O2B Li1 O2C . . . . -6.8(5) ?
    C6B O2B Li1 O4 . . . . 142.5(3) ?
    C6C O2C Li1 O2B . . . . -174.8(4) ?
    C6C O2C Li1 O2 . . . . -48.6(6) ?
    C6C O2C Li1 O4 . . . . 76.4(8) ?
    Li2 O4 Li1 O2B . . . . 65.1(3) ?
    Li2 O4 Li1 O2 . . . . -55.4(3) ?
    Li2 O4 Li1 O2C . . . . 176.6(4) ?
    C6A O2A Li2 O2D . . . . -166.0(4) ?
    C6A O2A Li2 O1 . . . . -38.5(6) ?
    C6A O2A Li2 O4 . . . . 90.2(7) ?
    C6D O2D Li2 O2A . . . . -7.3(5) ?
    C6D O2D Li2 O1 . . . . -125.5(4) ?
    C6D O2D Li2 O4 . . . . 140.3(3) ?
    Li1 O4 Li2 O2A . . . . 174.1(5) ?
    Li1 O4 Li2 O2D . . . . 67.1(3) ?
    Li1 O4 Li2 O1 . . . . -54.0(4) ?
    C4C O1C Li3 O7 . . . . -2.6(7) ?
    C4C O1C Li3 O6 . . . . 139.8(4) ?
    C4C O1C Li3 O5 . . . . -104.6(4) ?
    C4A O1A Li4 O8 . . . . 121.0(4) ?
    C4A O1A Li4 O10 . . . . -122.4(4) ?
    C4A O1A Li4 O3 . . . . 5.2(6) ?
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
    N1A H1A S4 1_555 0.86 2.552 3.408(3) 174.01
    N3A H3A O3 1_555 0.86 2.042 2.870(4) 161.45
    N1B H1B O2C 1_555 0.86 1.896 2.721(4) 160.40
    N3B H3B O5 2_665 0.86 2.105 2.931(4) 161.02
    N1C H1C S2 1_555 0.86 2.548 3.408(3) 177.88
    N3C H3C O7 1_555 0.86 2.174 2.931(4) 146.65
    N1D H1D O2A 1_555 0.86 1.937 2.762(4) 160.33
    N3D H3D O8 4_454 0.86 2.136 2.976(4) 165.27
    O1 H11 O2B 1_555 0.881(14) 1.857(2) 2.685(3) 156(5)
    O1 H12 S2 3_465 0.87(3) 2.50(3) 3.315(3) 156(4)
    O2 H21 O2D 1_555 0.86(2) 1.85(2) 2.680(3) 164(5)
    O2 H22 S4 3_565 0.87(3) 2.44(3) 3.280(3) 161(3)
    O3 H31 O1D 4_445 0.94(3) 1.78(3) 2.693(4) 163(3)
    O3 H32 O1C 2_565 0.88(3) 2.02(3) 2.890(4) 170(4)
    O4 H41 S3 3_455 0.92(4) 2.34(3) 3.240(3) 168(3)
    O4 H42 S1 3_555 0.87(4) 2.39(3) 3.209(3) 157(3)
    O5 H51 S1 2_564 0.93(4) 2.31(4) 3.227(3) 169(3)
    O5 H52 O11 3_565 0.90(3) 1.80(4) 2.646(5) 155(5)
    O6 H61 O1 4_544 0.88(2) 2.013(19) 2.875(4) 165(4)
    O7 H71 O1B 2_664 0.88(2) 1.86(3) 2.680(4) 155(4)
    O8 H81 O9 3_455 0.92(3) 1.74(3) 2.617(6) 158(4)
    O8 H82 S3 4_545 0.91(3) 2.41(3) 3.251(4) 152(4)
    O9 H91 O1C 4_555 0.92(3) 1.93(3) 2.744(4) 147(4)
    O9 H92 O1B 1_555 0.94(3) 1.72(3) 2.611(4) 156(4)
    O10 H101 O2 2_565 0.91(3) 1.97(3) 2.829(4) 156(4)
    O10 H102 O9 3_465 0.90(3) 2.05(3) 2.890(4) 154(4)
    O11 H111 O1D 1_555 0.91(3) 1.88(3) 2.708(6) 149(4)
    O11 H112 O1A 2_564 0.90(3) 1.89(3) 2.788(6) 177(4)
data_II
_audit_creation_method     SHELXL97
_chemical_name_systematic
;\
Poly[μ₂-aqua-tetraaqua(μ₄-2-thiobarbiturato-\
κ⁴O:O:S:S)(μ₂-thiobarbiturato-\
κ²O:S)disodium(I)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C8 H16 N4 Na2 O9 S2'
_chemical_formula_sum     'C8 H16 N4 Na2 O9 S2'
_chemical_formula_iupac     '[Na2 (C4 H3 N2 O2 S)2 (H2 O)5]'
_chemical_formula_weight     422.34
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.4043(11)
_cell_length_b     10.6987(16)
_cell_length_c     11.4837(17)
_cell_angle_alpha     101.175(2)
_cell_angle_beta     106.932(2)
_cell_angle_gamma     92.527(2)
_cell_volume     848.8(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     1956
_cell_measurement_theta_min     2.93
_cell_measurement_theta_max     27.24
_cell_measurement_temperature     296(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     pink
_exptl_crystal_size_max     0.4
_exptl_crystal_size_mid     0.35
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.652
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     434
_exptl_absorpt_coefficient_mu     0.417
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2004)'
_exptl_absorpt_correction_T_min     0.6439
_exptl_absorpt_correction_T_max     0.7459
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8317
_diffrn_reflns_av_R_equivalents     0.0299
_diffrn_reflns_av_sigmaI/netI     0.0538
_diffrn_reflns_theta_min     1.95
_diffrn_reflns_theta_max     29.84
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.902
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R-factors based on ALL data will be
even larger.
;
_reflns_number_total     4405
_reflns_number_gt     2984
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0747
_refine_ls_R_factor_gt     0.0443
_refine_ls_wR_factor_gt     0.1036
_refine_ls_wR_factor_ref     0.1193
_refine_ls_goodness_of_fit_ref     1.047
_refine_ls_restrained_S_all     1.047
_refine_ls_number_reflns     4405
_refine_ls_number_parameters     260
_refine_ls_number_restraints     8
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0494P)²+0.2081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.018
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     0.366
_refine_diff_density_min     -0.388
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    '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'
    'Na' 'Na' 0.0362 0.0249
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         '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'
_computing_data_collection     'APEX2 (Bruker, 2008)'
_computing_cell_refinement     'APEX2 (Bruker, 2008)'
_computing_data_reduction     'SAINT (Bruker, 2008)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2005)'
_computing_publication_material     'publCIF (Westrip, 2010)'
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Na Na1 0.34690(15) 0.35532(9) 0.19771(9) 0.0357(3) Uani d . 1 1 . .
    Na Na2 -0.02735(14) 0.16179(9) 0.22220(9) 0.0326(2) Uani d . 1 1 . .
    S S1 0.82635(10) 0.96675(6) 0.59386(6) 0.03625(18) Uani d . 1 1 . .
    N N1A 0.6467(3) 0.74628(17) 0.44730(17) 0.0252(4) Uani d . 1 1 . .
    H H1A 0.6988 0.7130 0.5097 0.030 Uiso calc R 1 1 . .
    N N3A 0.5996(3) 0.92165(18) 0.36094(17) 0.0283(5) Uani d . 1 1 . .
    H H3A 0.6228 1.0026 0.3672 0.034 Uiso calc R 1 1 . .
    O O1A 0.4208(3) 0.91260(16) 0.16341(15) 0.0370(5) Uani d . 1 1 . .
    O O2A 0.5194(2) 0.54611(15) 0.33813(16) 0.0331(4) Uani d . 1 1 . .
    C C2A 0.6835(3) 0.8730(2) 0.4609(2) 0.0247(5) Uani d . 1 1 . .
    C C4A 0.4785(3) 0.8508(2) 0.2487(2) 0.0274(5) Uani d . 1 1 . .
    C C5A 0.4390(3) 0.7214(2) 0.2412(2) 0.0287(5) Uani d . 1 1 . .
    H H5A 0.3508 0.6718 0.1702 0.034 Uiso calc R 1 1 . .
    C C6A 0.5298(3) 0.6646(2) 0.3389(2) 0.0248(5) Uani d . 1 1 . .
    S S2 0.33107(9) 0.77119(6) 0.65418(6) 0.03047(16) Uani d . 1 1 . .
    N N1B 0.2163(3) 0.55448(17) 0.48373(17) 0.0247(4) Uani d . 1 1 . .
    H H1B 0.2826 0.5193 0.5410 0.030 Uiso calc R 1 1 . .
    N N3B 0.0941(3) 0.73217(18) 0.42298(17) 0.0273(4) Uani d . 1 1 . .
    H H3B 0.0826 0.8127 0.4410 0.033 Uiso calc R 1 1 . .
    O O1B -0.0971(3) 0.72596(16) 0.22671(16) 0.0389(5) Uani d . 1 1 . .
    O O2B 0.1603(2) 0.35972(15) 0.35012(15) 0.0305(4) Uani d . 1 1 . .
    C C2B 0.2063(3) 0.6813(2) 0.5129(2) 0.0237(5) Uani d . 1 1 . .
    C C4B -0.0052(3) 0.6640(2) 0.3024(2) 0.0269(5) Uani d . 1 1 . .
    C C5B 0.0097(4) 0.5326(2) 0.2783(2) 0.0287(5) Uani d . 1 1 . .
    H H5B -0.0601 0.4820 0.2014 0.034 Uiso calc R 1 1 . .
    C C6B 0.1262(3) 0.4759(2) 0.3666(2) 0.0244(5) Uani d . 1 1 . .
    O O1 0.2255(3) 0.13259(18) 0.12583(17) 0.0372(4) Uani d D 1 1 . .
    H H11 0.299(4) 0.077(3) 0.157(3) 0.045 Uiso d D 1 1 . .
    H H12 0.212(4) 0.105(3) 0.048(2) 0.045 Uiso d D 1 1 . .
    O O2 -0.1963(3) -0.05273(18) 0.13340(18) 0.0386(5) Uani d D 1 1 . .
    H H21 -0.150(4) -0.114(2) 0.168(3) 0.046 Uiso d D 1 1 . .
    H H22 -0.316(3) -0.052(3) 0.135(3) 0.046 Uiso d D 1 1 . .
    O O3 -0.2038(3) 0.23857(19) 0.05265(17) 0.0406(5) Uani d D 1 1 . .
    H H31 -0.270(4) 0.187(3) -0.017(2) 0.049 Uiso d D 1 1 . .
    H H32 -0.285(4) 0.296(3) 0.070(3) 0.049 Uiso d D 1 1 . .
    O O4 0.0861(3) 0.3834(2) 0.01292(18) 0.0437(5) Uani d D 1 1 . .
    H H41 0.111(4) 0.353(3) -0.058(2) 0.052 Uiso d D 1 1 . .
    H H42 -0.018(4) 0.336(3) 0.015(3) 0.052 Uiso d D 1 1 . .
    O O5A 0.5598(5) 0.4295(3) 0.0927(3) 0.0498(10) Uani d P 0.847(8) 1 . .
    O O5B 0.467(2) 0.3760(14) 0.0216(14) 0.036(5) Uani d P 0.153(8) 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    Na1 O2A . 2.3860(19) y
    Na1 O1 . 2.405(2) y
    Na1 O5A . 2.437(3) y
    Na1 O5B . 2.477(12) y
    Na1 O4 . 2.497(2) y
    Na1 O2B . 2.521(2) y
    Na1 S2 2_666 3.0372(12) y
    Na2 O3 . 2.325(2) y
    Na2 O2B . 2.4327(18) y
    Na2 O1 . 2.440(2) y
    Na2 O2 . 2.443(2) y
    Na2 S1 2_666 2.8360(11) y
    Na2 S2 2_566 3.0322(13) y
    Na1 C6B . 3.026(2) ?
    Na1 Na2 . 3.4955(15) ?
    S1 C2A . 1.682(2) ?
    S1 Na2 2_666 2.8361(11) ?
    N1A C2A . 1.340(3) ?
    N1A C6A . 1.395(3) ?
    N1A H1A . 0.8600 ?
    N3A C2A . 1.349(3) ?
    N3A C4A . 1.388(3) ?
    N3A H3A . 0.8600 ?
    O1A C4A . 1.269(3) ?
    O2A C6A . 1.265(3) ?
    C4A C5A . 1.383(3) ?
    C5A C6A . 1.393(3) ?
    C5A H5A . 0.9300 ?
    S2 C2B . 1.690(2) ?
    S2 Na2 2_566 3.0322(13) ?
    S2 Na1 2_666 3.0373(12) ?
    N1B C2B . 1.343(3) ?
    N1B C6B . 1.396(3) ?
    N1B H1B . 0.8600 ?
    N3B C2B . 1.345(3) ?
    N3B C4B . 1.400(3) ?
    N3B H3B . 0.8600 ?
    O1B C4B . 1.255(3) ?
    O2B C6B . 1.269(3) ?
    C4B C5B . 1.395(3) ?
    C5B C6B . 1.383(3) ?
    C5B H5B . 0.9300 ?
    O1 H11 . 0.88(2) ?
    O1 H12 . 0.86(2) ?
    O2 H21 . 0.86(2) ?
    O2 H22 . 0.89(2) ?
    O3 H31 . 0.87(2) ?
    O3 H32 . 0.91(2) ?
    O4 H41 . 0.90(2) ?
    O4 H42 . 0.91(2) ?
    O5A O5B . 0.960(14) ?
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
    _geom_angle_publ_flag
    O2A Na1 O1 . . 158.19(7) ?
    O2A Na1 O5A . . 75.67(10) ?
    O1 Na1 O5A . . 115.06(10) ?
    O2A Na1 O5B . . 96.8(4) ?
    O1 Na1 O5B . . 97.4(4) ?
    O5A Na1 O5B . . 22.5(3) ?
    O2A Na1 O4 . . 116.69(7) ?
    O1 Na1 O4 . . 83.99(7) ?
    O5A Na1 O4 . . 85.36(10) ?
    O5B Na1 O4 . . 68.5(3) ?
    O2A Na1 O2B . . 84.60(6) ?
    O1 Na1 O2B . . 85.42(7) ?
    O5A Na1 O2B . . 159.48(10) ?
    O5B Na1 O2B . . 166.4(3) ?
    O4 Na1 O2B . . 98.78(7) ?
    O2A Na1 C6B . . 68.69(7) ?
    O1 Na1 C6B . . 106.86(7) ?
    O5A Na1 C6B . . 136.90(9) ?
    O5B Na1 C6B . . 145.4(3) ?
    O4 Na1 C6B . . 89.55(7) ?
    O2B Na1 C6B . . 24.33(5) ?
    O2A Na1 S2 . 2_666 82.99(5) ?
    O1 Na1 S2 . 2_666 78.46(5) ?
    O5A Na1 S2 . 2_666 89.05(8) ?
    O5B Na1 S2 . 2_666 99.4(3) ?
    O4 Na1 S2 . 2_666 157.25(6) ?
    O2B Na1 S2 . 2_666 94.17(5) ?
    C6B Na1 S2 . 2_666 109.26(6) ?
    O2A Na1 Na2 . . 128.69(6) ?
    O1 Na1 Na2 . . 44.21(5) ?
    O5A Na1 Na2 . . 155.32(10) ?
    O5B Na1 Na2 . . 133.1(4) ?
    O4 Na1 Na2 . . 79.64(6) ?
    O2B Na1 Na2 . . 44.10(4) ?
    C6B Na1 Na2 . . 62.91(5) ?
    S2 Na1 Na2 2_666 . 97.25(3) ?
    O3 Na2 O2B . . 99.69(7) ?
    O3 Na2 O1 . . 89.34(8) ?
    O2B Na2 O1 . . 86.64(7) ?
    O3 Na2 O2 . . 91.54(7) ?
    O2B Na2 O2 . . 168.25(7) ?
    O1 Na2 O2 . . 96.99(8) ?
    O3 Na2 S1 . 2_666 171.86(7) ?
    O2B Na2 S1 . 2_666 88.03(5) ?
    O1 Na2 S1 . 2_666 88.57(5) ?
    O2 Na2 S1 . 2_666 80.91(5) ?
    O3 Na2 S2 . 2_566 88.41(6) ?
    O2B Na2 S2 . 2_566 88.09(5) ?
    O1 Na2 S2 . 2_566 173.84(6) ?
    O2 Na2 S2 . 2_566 88.80(6) ?
    S1 Na2 S2 2_666 2_566 94.44(3) ?
    O3 Na2 Na1 . . 83.38(6) ?
    O2B Na2 Na1 . . 46.16(5) ?
    O1 Na2 Na1 . . 43.43(5) ?
    O2 Na2 Na1 . . 139.90(6) ?
    S1 Na2 Na1 2_666 . 100.41(4) ?
    S2 Na2 Na1 2_566 . 130.54(4) ?
    C2A S1 Na2 . 2_666 116.14(8) ?
    C2A N1A C6A . . 124.57(19) ?
    C2A N1A H1A . . 117.7 ?
    C6A N1A H1A . . 117.7 ?
    C2A N3A C4A . . 124.9(2) ?
    C2A N3A H3A . . 117.6 ?
    C4A N3A H3A . . 117.6 ?
    C6A O2A Na1 . . 136.34(15) ?
    N1A C2A N3A . . 116.0(2) ?
    N1A C2A S1 . . 122.50(17) ?
    N3A C2A S1 . . 121.49(17) ?
    O1A C4A C5A . . 127.5(2) ?
    O1A C4A N3A . . 115.6(2) ?
    C5A C4A N3A . . 116.8(2) ?
    C4A C5A C6A . . 120.7(2) ?
    C4A C5A H5A . . 119.6 ?
    C6A C5A H5A . . 119.6 ?
    O2A C6A C5A . . 126.4(2) ?
    O2A C6A N1A . . 116.8(2) ?
    C5A C6A N1A . . 116.8(2) ?
    C2B S2 Na2 . 2_566 103.23(9) ?
    C2B S2 Na1 . 2_666 114.63(8) ?
    Na2 S2 Na1 2_566 2_666 114.80(3) ?
    C2B N1B C6B . . 124.38(19) ?
    C2B N1B H1B . . 117.8 ?
    C6B N1B H1B . . 117.8 ?
    C2B N3B C4B . . 124.9(2) ?
    C2B N3B H3B . . 117.5 ?
    C4B N3B H3B . . 117.5 ?
    C6B O2B Na2 . . 133.06(15) ?
    C6B O2B Na1 . . 100.74(14) ?
    Na2 O2B Na1 . . 89.73(6) ?
    N1B C2B N3B . . 116.3(2) ?
    N1B C2B S2 . . 121.42(17) ?
    N3B C2B S2 . . 122.27(17) ?
    O1B C4B C5B . . 126.5(2) ?
    O1B C4B N3B . . 117.6(2) ?
    C5B C4B N3B . . 115.9(2) ?
    C6B C5B C4B . . 121.4(2) ?
    C6B C5B H5B . . 119.3 ?
    C4B C5B H5B . . 119.3 ?
    O2B C6B C5B . . 125.9(2) ?
    O2B C6B N1B . . 117.2(2) ?
    C5B C6B N1B . . 116.9(2) ?
    O2B C6B Na1 . . 54.94(12) ?
    C5B C6B Na1 . . 94.78(15) ?
    N1B C6B Na1 . . 121.96(15) ?
    Na1 O1 Na2 . . 92.36(7) ?
    Na1 O1 H11 . . 117.0(19) ?
    Na2 O1 H11 . . 110.0(19) ?
    Na1 O1 H12 . . 112(2) ?
    Na2 O1 H12 . . 127(2) ?
    H11 O1 H12 . . 100(3) ?
    Na2 O2 H21 . . 117(2) ?
    Na2 O2 H22 . . 110(2) ?
    H21 O2 H22 . . 107(3) ?
    Na2 O3 H31 . . 121(2) ?
    Na2 O3 H32 . . 114.6(19) ?
    H31 O3 H32 . . 105(3) ?
    Na1 O4 H41 . . 112(2) ?
    Na1 O4 H42 . . 105.1(19) ?
    H41 O4 H42 . . 109(3) ?
    O5B O5A Na1 . . 81.1(7) ?
    O5A O5B Na1 . . 76.4(8) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O2A Na1 Na2 O3 . . . . 111.97(8) ?
    O1 Na1 Na2 O3 . . . . -96.07(9) ?
    O5A Na1 Na2 O3 . . . . -57.53(19) ?
    O5B Na1 Na2 O3 . . . . -51.1(4) ?
    O4 Na1 Na2 O3 . . . . -4.04(7) ?
    O2B Na1 Na2 O3 . . . . 110.27(8) ?
    C6B Na1 Na2 O3 . . . . 90.81(8) ?
    S2 Na1 Na2 O3 2_666 . . . -161.23(6) ?
    O2A Na1 Na2 O2B . . . . 1.70(8) ?
    O1 Na1 Na2 O2B . . . . 153.66(9) ?
    O5A Na1 Na2 O2B . . . . -167.80(19) ?
    O5B Na1 Na2 O2B . . . . -161.4(4) ?
    O4 Na1 Na2 O2B . . . . -114.31(8) ?
    C6B Na1 Na2 O2B . . . . -19.45(7) ?
    S2 Na1 Na2 O2B 2_666 . . . 88.50(6) ?
    O2A Na1 Na2 O1 . . . . -151.96(10) ?
    O5A Na1 Na2 O1 . . . . 38.54(19) ?
    O5B Na1 Na2 O1 . . . . 45.0(4) ?
    O4 Na1 Na2 O1 . . . . 92.03(9) ?
    O2B Na1 Na2 O1 . . . . -153.66(9) ?
    C6B Na1 Na2 O1 . . . . -173.12(9) ?
    S2 Na1 Na2 O1 2_666 . . . -65.16(7) ?
    O2A Na1 Na2 O2 . . . . -163.53(10) ?
    O1 Na1 Na2 O2 . . . . -11.57(10) ?
    O5A Na1 Na2 O2 . . . . 27.0(2) ?
    O5B Na1 Na2 O2 . . . . 33.4(4) ?
    O4 Na1 Na2 O2 . . . . 80.46(10) ?
    O2B Na1 Na2 O2 . . . . -165.23(10) ?
    C6B Na1 Na2 O2 . . . . 175.32(10) ?
    S2 Na1 Na2 O2 2_666 . . . -76.72(9) ?
    O2A Na1 Na2 S1 . . . 2_666 -75.31(7) ?
    O1 Na1 Na2 S1 . . . 2_666 76.65(7) ?
    O5A Na1 Na2 S1 . . . 2_666 115.19(18) ?
    O5B Na1 Na2 S1 . . . 2_666 121.6(4) ?
    O4 Na1 Na2 S1 . . . 2_666 168.67(6) ?
    O2B Na1 Na2 S1 . . . 2_666 -77.02(6) ?
    C6B Na1 Na2 S1 . . . 2_666 -96.47(6) ?
    S2 Na1 Na2 S1 2_666 . . 2_666 11.49(4) ?
    O2A Na1 Na2 S2 . . . 2_566 29.79(9) ?
    O1 Na1 Na2 S2 . . . 2_566 -178.25(8) ?
    O5A Na1 Na2 S2 . . . 2_566 -139.71(17) ?
    O5B Na1 Na2 S2 . . . 2_566 -133.3(4) ?
    O4 Na1 Na2 S2 . . . 2_566 -86.22(7) ?
    O2B Na1 Na2 S2 . . . 2_566 28.09(7) ?
    C6B Na1 Na2 S2 . . . 2_566 8.63(6) ?
    S2 Na1 Na2 S2 2_666 . . 2_566 116.59(5) ?
    O1 Na1 O2A C6A . . . . -170.0(2) ?
    O5A Na1 O2A C6A . . . . 67.4(2) ?
    O5B Na1 O2A C6A . . . . 59.6(4) ?
    O4 Na1 O2A C6A . . . . -9.8(3) ?
    O2B Na1 O2A C6A . . . . -106.9(2) ?
    C6B Na1 O2A C6A . . . . -87.9(2) ?
    S2 Na1 O2A C6A 2_666 . . . 158.2(2) ?
    Na2 Na1 O2A C6A . . . . -108.1(2) ?
    C6A N1A C2A N3A . . . . -0.1(4) ?
    C6A N1A C2A S1 . . . . -179.80(18) ?
    C4A N3A C2A N1A . . . . 1.1(4) ?
    C4A N3A C2A S1 . . . . -179.25(19) ?
    Na2 S1 C2A N1A 2_666 . . . 8.2(2) ?
    Na2 S1 C2A N3A 2_666 . . . -171.47(17) ?
    C2A N3A C4A O1A . . . . -176.7(2) ?
    C2A N3A C4A C5A . . . . 1.5(4) ?
    O1A C4A C5A C6A . . . . 172.9(2) ?
    N3A C4A C5A C6A . . . . -5.1(4) ?
    Na1 O2A C6A C5A . . . . -4.8(4) ?
    Na1 O2A C6A N1A . . . . 176.60(15) ?
    C4A C5A C6A O2A . . . . -172.7(2) ?
    C4A C5A C6A N1A . . . . 5.9(4) ?
    C2A N1A C6A O2A . . . . 175.5(2) ?
    C2A N1A C6A C5A . . . . -3.3(4) ?
    O3 Na2 O2B C6B . . . . 33.6(2) ?
    O1 Na2 O2B C6B . . . . 122.3(2) ?
    O2 Na2 O2B C6B . . . . -129.2(4) ?
    S1 Na2 O2B C6B 2_666 . . . -149.0(2) ?
    S2 Na2 O2B C6B 2_566 . . . -54.5(2) ?
    Na1 Na2 O2B C6B . . . . 104.5(2) ?
    O3 Na2 O2B Na1 . . . . -70.96(8) ?
    O1 Na2 O2B Na1 . . . . 17.79(6) ?
    O2 Na2 O2B Na1 . . . . 126.2(4) ?
    S1 Na2 O2B Na1 2_666 . . . 106.47(5) ?
    S2 Na2 O2B Na1 2_566 . . . -159.02(5) ?
    O2A Na1 O2B C6B . . . . 47.38(14) ?
    O1 Na1 O2B C6B . . . . -152.04(14) ?
    O5A Na1 O2B C6B . . . . 31.5(3) ?
    O5B Na1 O2B C6B . . . . -49.2(16) ?
    O4 Na1 O2B C6B . . . . -68.85(15) ?
    S2 Na1 O2B C6B 2_666 . . . 129.92(13) ?
    Na2 Na1 O2B C6B . . . . -133.96(16) ?
    O2A Na1 O2B Na2 . . . . -178.67(6) ?
    O1 Na1 O2B Na2 . . . . -18.08(6) ?
    O5A Na1 O2B Na2 . . . . 165.4(3) ?
    O5B Na1 O2B Na2 . . . . 84.7(16) ?
    O4 Na1 O2B Na2 . . . . 65.11(7) ?
    C6B Na1 O2B Na2 . . . . 133.96(16) ?
    S2 Na1 O2B Na2 2_666 . . . -96.13(5) ?
    C6B N1B C2B N3B . . . . 3.1(3) ?
    C6B N1B C2B S2 . . . . -175.98(18) ?
    C4B N3B C2B N1B . . . . -2.4(3) ?
    C4B N3B C2B S2 . . . . 176.70(19) ?
    Na2 S2 C2B N1B 2_566 . . . -108.88(19) ?
    Na1 S2 C2B N1B 2_666 . . . 16.7(2) ?
    Na2 S2 C2B N3B 2_566 . . . 72.1(2) ?
    Na1 S2 C2B N3B 2_666 . . . -162.31(17) ?
    C2B N3B C4B O1B . . . . -176.6(2) ?
    C2B N3B C4B C5B . . . . 2.9(4) ?
    O1B C4B C5B C6B . . . . 175.4(2) ?
    N3B C4B C5B C6B . . . . -4.1(4) ?
    Na2 O2B C6B C5B . . . . -32.3(4) ?
    Na1 O2B C6B C5B . . . . 67.6(3) ?
    Na2 O2B C6B N1B . . . . 148.69(16) ?
    Na1 O2B C6B N1B . . . . -111.48(19) ?
    Na2 O2B C6B Na1 . . . . -99.83(18) ?
    C4B C5B C6B O2B . . . . -174.2(2) ?
    C4B C5B C6B N1B . . . . 4.8(4) ?
    C4B C5B C6B Na1 . . . . -124.8(2) ?
    C2B N1B C6B O2B . . . . 174.7(2) ?
    C2B N1B C6B C5B . . . . -4.4(3) ?
    C2B N1B C6B Na1 . . . . 110.9(2) ?
    O2A Na1 C6B O2B . . . . -128.16(15) ?
    O1 Na1 C6B O2B . . . . 29.23(15) ?
    O5A Na1 C6B O2B . . . . -164.47(17) ?
    O5B Na1 C6B O2B . . . . 161.8(7) ?
    O4 Na1 C6B O2B . . . . 112.82(14) ?
    S2 Na1 C6B O2B 2_666 . . . -54.13(14) ?
    Na2 Na1 C6B O2B . . . . 34.24(12) ?
    O2A Na1 C6B C5B . . . . 100.57(15) ?
    O1 Na1 C6B C5B . . . . -102.04(15) ?
    O5A Na1 C6B C5B . . . . 64.3(2) ?
    O5B Na1 C6B C5B . . . . 30.5(7) ?
    O4 Na1 C6B C5B . . . . -18.46(15) ?
    O2B Na1 C6B C5B . . . . -131.3(2) ?
    S2 Na1 C6B C5B 2_666 . . . 174.60(13) ?
    Na2 Na1 C6B C5B . . . . -97.03(14) ?
    O2A Na1 C6B N1B . . . . -25.38(16) ?
    O1 Na1 C6B N1B . . . . 132.01(16) ?
    O5A Na1 C6B N1B . . . . -61.7(2) ?
    O5B Na1 C6B N1B . . . . -95.4(7) ?
    O4 Na1 C6B N1B . . . . -144.41(17) ?
    O2B Na1 C6B N1B . . . . 102.8(2) ?
    S2 Na1 C6B N1B 2_666 . . . 48.65(17) ?
    Na2 Na1 C6B N1B . . . . 137.02(17) ?
    O2A Na1 O1 Na2 . . . . 81.0(2) ?
    O5A Na1 O1 Na2 . . . . -163.31(9) ?
    O5B Na1 O1 Na2 . . . . -148.6(3) ?
    O4 Na1 O1 Na2 . . . . -81.30(7) ?
    O2B Na1 O1 Na2 . . . . 18.05(6) ?
    C6B Na1 O1 Na2 . . . . 6.40(8) ?
    S2 Na1 O1 Na2 2_666 . . . 113.25(6) ?
    O3 Na2 O1 Na1 . . . . 81.05(8) ?
    O2B Na2 O1 Na1 . . . . -18.70(7) ?
    O2 Na2 O1 Na1 . . . . 172.52(7) ?
    S1 Na2 O1 Na1 2_666 . . . -106.81(6) ?
    S2 Na2 O1 Na1 2_566 . . . 12.5(6) ?
    O2A Na1 O5A O5B . . . . -159.2(8) ?
    O1 Na1 O5A O5B . . . . 41.0(8) ?
    O4 Na1 O5A O5B . . . . -40.1(8) ?
    O2B Na1 O5A O5B . . . . -142.8(8) ?
    C6B Na1 O5A O5B . . . . -124.5(8) ?
    S2 Na1 O5A O5B 2_666 . . . 117.8(8) ?
    Na2 Na1 O5A O5B . . . . 12.3(9) ?
    O2A Na1 O5B O5A . . . . 20.3(8) ?
    O1 Na1 O5B O5A . . . . -143.2(8) ?
    O4 Na1 O5B O5A . . . . 136.3(9) ?
    O2B Na1 O5B O5A . . . . 115.4(14) ?
    C6B Na1 O5B O5A . . . . 82.1(10) ?
    S2 Na1 O5B O5A 2_666 . . . -63.7(8) ?
    Na2 Na1 O5B O5A . . . . -173.0(5) ?
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
    N1A H1A O2B 2_666 0.86 1.97 2.823(3) 175
    N1B H1B O2A 2_666 0.86 1.96 2.806(3) 167
    O1 H11 O1A 1_545 0.86(3) 2.03(3) 2.857(3) 162(3)
    O1 H12 O2 2_555 0.87(2) 2.01(2) 2.874(3) 176(3)
    O2 H21 O1B 1_545 0.88(3) 1.96(3) 2.822(3) 165(4)
    O2 H22 O1A 1_445 0.89(2) 2.12(3) 2.970(3) 166(3)
    O3 H31 O1A 2_565 0.89(2) 1.81(2) 2.691(3) 174(3)
    O3 H32 O5A 1_455 0.90(3) 1.91(3) 2.801(4) 169(3)
    O4 H41 O1B 2_565 0.91(3) 1.93(2) 2.798(3) 168(3)
    O4 H42 O3 1_555 0.91(3) 1.89(3) 2.784(4) 165(3)
    N3A H3A S2 2_676 0.86 2.498 3.349(2) 170.26
    N3B H3B S1 2_676 0.86 2.563 3.302(2) 144.64
