#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:28:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179112 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307403.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4307403
loop_
_publ_author_name
'Diptikanta Swain'
'Tayur N. Guru Row'
_publ_contact_author_address
;
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore 560 012. Karnataka.
INDIA.
;
_publ_contact_author_email       ssctng@sscu.iisc.ernet.in
_publ_contact_author_fax         '(91)803601310 '
_publ_contact_author_name
;
 'Prof. T. N. Guru Row'
;
_publ_contact_author_phone       (91)802932796
_publ_section_title
;
Analysis of Phase Transition Pathways in X3H(SO4)2 (X = Rb, NH4, K, Na):
Variable Temperature Single-Crystal X-ray Diffraction Studies#
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4411
_journal_page_last               4421
_journal_paper_doi               10.1021/ic061901x
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'see text'
_chemical_formula_moiety         'H O4 S, O4 S, 3(Na) '
_chemical_formula_sum            'H Na3 O8 S2'
_chemical_formula_weight         262.12
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.792(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6436(14)
_cell_length_b                   9.6408(15)
_cell_length_c                   9.1386(14)
_cell_measurement_reflns_used    850
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.960
_cell_measurement_theta_min      0.9525
_cell_volume                     720.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Farrugia, 1999)'
_computing_publication_material
'WinGx (Farrugia, 1999) and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5309
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_correction_T_min  0.7682
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.113(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0240
_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)+(0.0427P)²+0.1923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                1436
_reflns_number_total             1495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061901x-file006.cif
_cod_data_source_block           na3hs_m
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4307403
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.86083(4) 0.69085(3) 0.14223(4) 0.01633(15) Uani 1 1 d . . .
S2 S 0.36579(4) 0.68140(3) 0.59490(4) 0.01569(15) Uani 1 1 d . . .
Na1 Na 0.5000 0.5000 0.0000 0.0358(3) Uani 1 2 d S . .
Na2 Na 0.25482(7) 0.49393(6) 0.22315(7) 0.02327(18) Uani 1 1 d . . .
Na3 Na 1.0000 0.5000 0.5000 0.0266(2) Uani 1 2 d S . .
Na4 Na 0.61328(7) 0.84404(7) 0.87209(6) 0.0273(2) Uani 1 1 d . . .
O1 O 1.03204(13) 0.65111(11) 0.14538(14) 0.0286(3) Uani 1 1 d . . .
O2 O 0.84058(13) 0.64344(12) 0.28533(12) 0.0291(3) Uani 1 1 d . . .
O3 O 0.84569(13) 0.84192(11) 0.12509(12) 0.0225(3) Uani 1 1 d . . .
O4 O 0.74471(13) 0.62399(11) 0.00816(12) 0.0277(3) Uani 1 1 d . . .
O5 O 0.19079(13) 0.66240(11) 0.58472(15) 0.0312(3) Uani 1 1 d . . .
O6 O 0.38337(14) 0.63563(12) 0.44921(13) 0.0304(3) Uani 1 1 d . . .
O7 O 0.46652(13) 0.59630(12) 0.72228(13) 0.0300(3) Uani 1 1 d . . .
O8 O 0.40691(13) 0.82806(10) 0.62477(12) 0.0226(3) Uani 1 1 d . . .
H1 H 1.111(3) 0.743(2) 0.116(2) 0.063(8) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_3
_geom_angle_publ_flag
O2 S1 O4 111.60(7) . . ?
O2 S1 O3 112.17(6) . . ?
O4 S1 O3 109.60(6) . . ?
O2 S1 O1 107.67(7) . . ?
O4 S1 O1 107.85(7) . . ?
O3 S1 O1 107.77(6) . . ?
O2 S1 Na4 128.42(5) . 1_554 ?
O4 S1 Na4 54.95(5) . 1_554 ?
O3 S1 Na4 54.68(4) . 1_554 ?
O1 S1 Na4 123.91(5) . 1_554 ?
O6 S2 O7 110.33(7) . . ?
O6 S2 O8 111.91(7) . . ?
O7 S2 O8 110.35(7) . . ?
O6 S2 O5 107.88(7) . . ?
O7 S2 O5 108.17(7) . . ?
O8 S2 O5 108.06(6) . . ?
O6 S2 Na4 129.87(5) . . ?
O7 S2 Na4 64.12(5) . . ?
O8 S2 Na4 46.25(4) . . ?
O5 S2 Na4 121.40(5) . . ?
O6 S2 Na4 76.33(5) . 2_646 ?
O7 S2 Na4 50.65(5) . 2_646 ?
O8 S2 Na4 160.55(5) . 2_646 ?
O5 S2 Na4 84.76(4) . 2_646 ?
Na4 S2 Na4 114.682(17) . 2_646 ?
O8 Na1 O8 180.00(5) 2_645 4_575 ?
O8 Na1 O4 94.07(4) 2_645 3_665 ?
O8 Na1 O4 85.93(4) 4_575 3_665 ?
O8 Na1 O4 85.93(4) 2_645 . ?
O8 Na1 O4 94.07(4) 4_575 . ?
O4 Na1 O4 180.0 3_665 . ?
O8 Na1 O7 73.93(3) 2_645 1_554 ?
O8 Na1 O7 106.07(3) 4_575 1_554 ?
O4 Na1 O7 108.83(4) 3_665 1_554 ?
O4 Na1 O7 71.17(4) . 1_554 ?
O8 Na1 O7 106.07(3) 2_645 3_666 ?
O8 Na1 O7 73.93(3) 4_575 3_666 ?
O4 Na1 O7 71.17(4) 3_665 3_666 ?
O4 Na1 O7 108.83(4) . 3_666 ?
O7 Na1 O7 180.00(5) 1_554 3_666 ?
O8 Na1 Na2 47.63(3) 2_645 3_665 ?
O8 Na1 Na2 132.37(3) 4_575 3_665 ?
O4 Na1 Na2 134.77(3) 3_665 3_665 ?
O4 Na1 Na2 45.23(3) . 3_665 ?
O7 Na1 Na2 46.16(3) 1_554 3_665 ?
O7 Na1 Na2 133.84(3) 3_666 3_665 ?
O8 Na1 Na2 132.37(3) 2_645 . ?
O8 Na1 Na2 47.63(3) 4_575 . ?
O4 Na1 Na2 45.23(3) 3_665 . ?
O4 Na1 Na2 134.77(3) . . ?
O7 Na1 Na2 133.84(3) 1_554 . ?
O7 Na1 Na2 46.16(3) 3_666 . ?
Na2 Na1 Na2 180.00(2) 3_665 . ?
O8 Na1 Na4 41.69(3) 2_645 2_645 ?
O8 Na1 Na4 138.31(3) 4_575 2_645 ?
O4 Na1 Na4 78.00(3) 3_665 2_645 ?
O4 Na1 Na4 102.00(3) . 2_645 ?
O7 Na1 Na4 46.79(3) 1_554 2_645 ?
O7 Na1 Na4 133.21(3) 3_666 2_645 ?
Na2 Na1 Na4 57.557(15) 3_665 2_645 ?
Na2 Na1 Na4 122.443(15) . 2_645 ?
O8 Na1 Na4 138.31(3) 2_645 4_575 ?
O8 Na1 Na4 41.69(3) 4_575 4_575 ?
O4 Na1 Na4 102.00(3) 3_665 4_575 ?
O4 Na1 Na4 78.00(3) . 4_575 ?
O7 Na1 Na4 133.21(3) 1_554 4_575 ?
O7 Na1 Na4 46.79(3) 3_666 4_575 ?
Na2 Na1 Na4 122.443(15) 3_665 4_575 ?
Na2 Na1 Na4 57.557(15) . 4_575 ?
Na4 Na1 Na4 180.00(3) 2_645 4_575 ?
O8 Na1 Na4 71.65(3) 2_645 3_666 ?
O8 Na1 Na4 108.35(3) 4_575 3_666 ?
O4 Na1 Na4 41.94(3) 3_665 3_666 ?
O4 Na1 Na4 138.06(3) . 3_666 ?
O7 Na1 Na4 130.89(3) 1_554 3_666 ?
O7 Na1 Na4 49.11(3) 3_666 3_666 ?
Na2 Na1 Na4 118.717(14) 3_665 3_666 ?
Na2 Na1 Na4 61.283(13) . 3_666 ?
Na4 Na1 Na4 84.546(12) 2_645 3_666 ?
Na4 Na1 Na4 95.454(12) 4_575 3_666 ?
O8 Na1 Na4 108.35(3) 2_645 1_554 ?
O8 Na1 Na4 71.65(3) 4_575 1_554 ?
O4 Na1 Na4 138.06(3) 3_665 1_554 ?
O4 Na1 Na4 41.94(3) . 1_554 ?
O7 Na1 Na4 49.11(3) 1_554 1_554 ?
O7 Na1 Na4 130.89(3) 3_666 1_554 ?
Na2 Na1 Na4 61.283(14) 3_665 1_554 ?
Na2 Na1 Na4 118.717(13) . 1_554 ?
Na4 Na1 Na4 95.454(12) 2_645 1_554 ?
Na4 Na1 Na4 84.546(12) 4_575 1_554 ?
Na4 Na1 Na4 180.000(19) 3_666 1_554 ?
O3 Na2 O1 98.93(4) 2_645 1_455 ?
O3 Na2 O4 109.13(4) 2_645 3_665 ?
O1 Na2 O4 105.67(5) 1_455 3_665 ?
O3 Na2 O6 90.21(4) 2_645 . ?
O1 Na2 O6 90.02(4) 1_455 . ?
O4 Na2 O6 152.34(5) 3_665 . ?
O3 Na2 O7 100.53(4) 2_645 3_666 ?
O1 Na2 O7 159.28(4) 1_455 3_666 ?
O4 Na2 O7 74.42(4) 3_665 3_666 ?
O6 Na2 O7 82.90(4) . 3_666 ?
O3 Na2 O8 166.19(5) 2_645 4_575 ?
O1 Na2 O8 85.63(4) 1_455 4_575 ?
O4 Na2 O8 81.84(4) 3_665 4_575 ?
O6 Na2 O8 76.70(4) . 4_575 ?
O7 Na2 O8 73.81(4) 3_666 4_575 ?
O3 Na2 Na4 121.18(4) 2_645 4_575 ?
O1 Na2 Na4 112.33(4) 1_455 4_575 ?
O4 Na2 Na4 108.39(3) 3_665 4_575 ?
O6 Na2 Na4 43.97(3) . 4_575 ?
O7 Na2 Na4 50.45(3) 3_666 4_575 ?
O8 Na2 Na4 45.53(3) 4_575 4_575 ?
O3 Na2 Na1 141.59(3) 2_645 . ?
O1 Na2 Na1 114.47(3) 1_455 . ?
O4 Na2 Na1 45.44(3) 3_665 . ?
O6 Na2 Na1 107.43(3) . . ?
O7 Na2 Na1 50.55(3) 3_666 . ?
O8 Na2 Na1 42.83(3) 4_575 . ?
Na4 Na2 Na1 63.820(17) 4_575 . ?
O3 Na2 Na4 77.80(3) 2_645 3_666 ?
O1 Na2 Na4 141.70(4) 1_455 3_666 ?
O4 Na2 Na4 43.78(3) 3_665 3_666 ?
O6 Na2 Na4 127.82(3) . 3_666 ?
O7 Na2 Na4 51.01(3) 3_666 3_666 ?
O8 Na2 Na4 106.65(3) 4_575 3_666 ?
Na4 Na2 Na4 101.218(18) 4_575 3_666 ?
Na1 Na2 Na4 64.340(14) . 3_666 ?
O3 Na2 Na4 40.85(3) 2_645 2_646 ?
O1 Na2 Na4 119.74(4) 1_455 2_646 ?
O4 Na2 Na4 126.41(4) 3_665 2_646 ?
O6 Na2 Na4 58.15(3) . 2_646 ?
O7 Na2 Na4 72.52(3) 3_666 2_646 ?
O8 Na2 Na4 125.84(3) 4_575 2_646 ?
Na4 Na2 Na4 80.37(2) 4_575 2_646 ?
Na1 Na2 Na4 123.051(19) . 2_646 ?
Na4 Na2 Na4 82.727(16) 3_666 2_646 ?
O3 Na2 Na3 39.58(3) 2_645 1_455 ?
O1 Na2 Na3 66.83(3) 1_455 1_455 ?
O4 Na2 Na3 138.47(3) 3_665 1_455 ?
O6 Na2 Na3 68.55(3) . 1_455 ?
O7 Na2 Na3 127.06(3) 3_666 1_455 ?
O8 Na2 Na3 134.76(3) 4_575 1_455 ?
Na4 Na2 Na3 112.11(2) 4_575 1_455 ?
Na1 Na2 Na3 175.926(18) . 1_455 ?
Na4 Na2 Na3 117.311(17) 3_666 1_455 ?
Na4 Na2 Na3 54.591(14) 2_646 1_455 ?
O5 Na3 O5 180.00(8) 3_666 1_655 ?
O5 Na3 O2 92.55(4) 3_666 3_766 ?
O5 Na3 O2 87.45(4) 1_655 3_766 ?
O5 Na3 O2 87.45(4) 3_666 . ?
O5 Na3 O2 92.55(4) 1_655 . ?
O2 Na3 O2 180.0 3_766 . ?
O5 Na3 O3 81.85(4) 3_666 2_745 ?
O5 Na3 O3 98.15(4) 1_655 2_745 ?
O2 Na3 O3 77.15(4) 3_766 2_745 ?
O2 Na3 O3 102.85(4) . 2_745 ?
O5 Na3 O3 98.15(4) 3_666 4_576 ?
O5 Na3 O3 81.85(4) 1_655 4_576 ?
O2 Na3 O3 102.85(4) 3_766 4_576 ?
O2 Na3 O3 77.15(4) . 4_576 ?
O3 Na3 O3 180.00(4) 2_745 4_576 ?
O5 Na3 Na4 109.55(3) 3_666 2_746 ?
O5 Na3 Na4 70.45(3) 1_655 2_746 ?
O2 Na3 Na4 41.89(3) 3_766 2_746 ?
O2 Na3 Na4 138.11(3) . 2_746 ?
O3 Na3 Na4 46.11(3) 2_745 2_746 ?
O3 Na3 Na4 133.89(3) 4_576 2_746 ?
O5 Na3 Na4 70.45(3) 3_666 4_575 ?
O5 Na3 Na4 109.55(3) 1_655 4_575 ?
O2 Na3 Na4 138.11(3) 3_766 4_575 ?
O2 Na3 Na4 41.89(3) . 4_575 ?
O3 Na3 Na4 133.89(3) 2_745 4_575 ?
O3 Na3 Na4 46.11(3) 4_576 4_575 ?
Na4 Na3 Na4 180.000(19) 2_746 4_575 ?
O5 Na3 Na2 106.10(3) 3_666 1_655 ?
O5 Na3 Na2 73.90(3) 1_655 1_655 ?
O2 Na3 Na2 103.05(3) 3_766 1_655 ?
O2 Na3 Na2 76.95(3) . 1_655 ?
O3 Na3 Na2 36.63(2) 2_745 1_655 ?
O3 Na3 Na2 143.37(2) 4_576 1_655 ?
Na4 Na3 Na2 61.768(15) 2_746 1_655 ?
Na4 Na3 Na2 118.232(15) 4_575 1_655 ?
O5 Na3 Na2 73.90(3) 3_666 3_666 ?
O5 Na3 Na2 106.10(3) 1_655 3_666 ?
O2 Na3 Na2 76.95(3) 3_766 3_666 ?
O2 Na3 Na2 103.05(3) . 3_666 ?
O3 Na3 Na2 143.37(2) 2_745 3_666 ?
O3 Na3 Na2 36.63(2) 4_576 3_666 ?
Na4 Na3 Na2 118.232(15) 2_746 3_666 ?
Na4 Na3 Na2 61.768(15) 4_575 3_666 ?
Na2 Na3 Na2 180.0 1_655 3_666 ?
O6 Na4 O2 171.98(6) 4_576 4_576 ?
O6 Na4 O8 80.88(4) 4_576 . ?
O2 Na4 O8 97.75(4) 4_576 . ?
O6 Na4 O3 103.23(4) 4_576 1_556 ?
O2 Na4 O3 78.71(4) 4_576 1_556 ?
O8 Na4 O3 174.40(4) . 1_556 ?
O6 Na4 O4 102.35(4) 4_576 1_556 ?
O2 Na4 O4 85.25(4) 4_576 1_556 ?
O8 Na4 O4 119.32(4) . 1_556 ?
O3 Na4 O4 56.36(3) 1_556 1_556 ?
O6 Na4 O7 81.95(4) 4_576 2_656 ?
O2 Na4 O7 90.08(4) 4_576 2_656 ?
O8 Na4 O7 73.09(4) . 2_656 ?
O3 Na4 O7 111.04(4) 1_556 2_656 ?
O4 Na4 O7 167.20(4) 1_556 2_656 ?
O6 Na4 O7 85.65(4) 4_576 . ?
O2 Na4 O7 99.96(4) 4_576 . ?
O8 Na4 O7 53.76(3) . . ?
O3 Na4 O7 122.27(4) 1_556 . ?
O4 Na4 O7 65.97(4) 1_556 . ?
O7 Na4 O7 126.69(2) 2_656 . ?
O6 Na4 S1 103.84(3) 4_576 1_556 ?
O2 Na4 S1 81.61(3) 4_576 1_556 ?
O8 Na4 S1 147.40(4) . 1_556 ?
O3 Na4 S1 28.25(2) 1_556 1_556 ?
O4 Na4 S1 28.13(2) 1_556 1_556 ?
O7 Na4 S1 139.28(3) 2_656 1_556 ?
O7 Na4 S1 94.03(3) . 1_556 ?
O6 Na4 S2 81.97(3) 4_576 . ?
O2 Na4 S2 100.32(3) 4_576 . ?
O8 Na4 S2 26.21(3) . . ?
O3 Na4 S2 149.73(4) 1_556 . ?
O4 Na4 S2 93.36(3) 1_556 . ?
O7 Na4 S2 99.19(3) 2_656 . ?
O7 Na4 S2 27.56(2) . . ?
S1 Na4 S2 121.49(3) 1_556 . ?
O6 Na4 S2 85.14(4) 4_576 2_656 ?
O2 Na4 S2 87.28(4) 4_576 2_656 ?
O8 Na4 S2 98.84(3) . 2_656 ?
O3 Na4 S2 85.39(3) 1_556 2_656 ?
O4 Na4 S2 141.75(3) 1_556 2_656 ?
O7 Na4 S2 25.77(3) 2_656 2_656 ?
O7 Na4 S2 152.21(3) . 2_656 ?
S1 Na4 S2 113.62(2) 1_556 2_656 ?
S2 Na4 S2 124.89(2) . 2_656 ?
O6 Na4 Na2 46.55(3) 4_576 4_576 ?
O2 Na4 Na2 127.26(4) 4_576 4_576 ?
O8 Na4 Na2 48.23(3) . 4_576 ?
O3 Na4 Na2 137.35(3) 1_556 4_576 ?
O4 Na4 Na2 143.21(3) 1_556 4_576 ?
O7 Na4 Na2 46.79(3) 2_656 4_576 ?
O7 Na4 Na2 89.15(3) . 4_576 ?
S1 Na4 Na2 149.94(2) 1_556 4_576 ?
S2 Na4 Na2 66.776(17) . 4_576 ?
S2 Na4 Na2 65.718(17) 2_656 4_576 ?
O6 Na4 Na3 132.88(4) 4_576 2_756 ?
O2 Na4 Na3 43.80(3) 4_576 2_756 ?
O8 Na4 Na3 133.15(3) . 2_756 ?
O3 Na4 Na3 46.12(3) 1_556 2_756 ?
O4 Na4 Na3 88.10(3) 1_556 2_756 ?
O7 Na4 Na3 80.32(3) 2_656 2_756 ?
O7 Na4 Na3 138.70(3) . 2_756 ?
S1 Na4 Na3 66.168(14) 1_556 2_756 ?
S2 Na4 Na3 143.891(19) . 2_756 ?
S2 Na4 Na3 61.542(14) 2_656 2_756 ?
Na2 Na4 Na3 126.49(2) 4_576 2_756 ?
S1 O1 Na2 149.11(7) . 1_655 ?
S1 O2 Na4 130.30(7) . 4_575 ?
S1 O2 Na3 134.90(7) . . ?
Na4 O2 Na3 94.31(4) 4_575 . ?
S1 O3 Na2 126.12(6) . 2_655 ?
S1 O3 Na4 97.07(5) . 1_554 ?
Na2 O3 Na4 101.38(4) 2_655 1_554 ?
S1 O3 Na3 127.25(6) . 2_755 ?
Na2 O3 Na3 103.79(4) 2_655 2_755 ?
Na4 O3 Na3 87.77(4) 1_554 2_755 ?
S1 O4 Na2 138.77(7) . 3_665 ?
S1 O4 Na1 127.17(6) . . ?
Na2 O4 Na1 89.33(4) 3_665 . ?
S1 O4 Na4 96.92(6) . 1_554 ?
Na2 O4 Na4 95.28(4) 3_665 1_554 ?
Na1 O4 Na4 98.61(4) . 1_554 ?
S2 O5 Na3 136.80(6) . 1_455 ?
S2 O6 Na4 127.14(7) . 4_575 ?
S2 O6 Na2 142.64(7) . . ?
Na4 O6 Na2 89.49(4) 4_575 . ?
S2 O7 Na2 130.89(6) . 3_666 ?
S2 O7 Na4 103.58(6) . 2_646 ?
Na2 O7 Na4 82.76(4) 3_666 2_646 ?
S2 O7 Na1 145.05(6) . 1_556 ?
Na2 O7 Na1 83.29(3) 3_666 1_556 ?
Na4 O7 Na1 85.69(4) 2_646 1_556 ?
S2 O7 Na4 88.33(5) . . ?
Na2 O7 Na4 86.76(4) 3_666 . ?
Na4 O7 Na4 167.57(5) 2_646 . ?
Na1 O7 Na4 86.47(4) 1_556 . ?
S2 O8 Na1 135.03(6) . 2_655 ?
S2 O8 Na4 107.54(6) . . ?
Na1 O8 Na4 98.55(4) 2_655 . ?
S2 O8 Na2 127.37(6) . 4_576 ?
Na1 O8 Na2 89.54(4) 2_655 4_576 ?
Na4 O8 Na2 86.24(4) . 4_576 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4482(11) . ?
S1 O4 1.4601(10) . ?
S1 O3 1.4661(11) . ?
S1 O1 1.5199(10) . ?
S1 Na4 3.0742(7) 1_554 ?
S2 O6 1.4563(11) . ?
S2 O7 1.4606(11) . ?
S2 O8 1.4620(10) . ?
S2 O5 1.4965(11) . ?
S2 Na4 3.1560(7) . ?
S2 Na4 3.2660(9) 2_646 ?
Na1 O8 2.2992(10) 2_645 ?
Na1 O8 2.2992(10) 4_575 ?
Na1 O4 2.4098(11) 3_665 ?
Na1 O4 2.4097(11) . ?
Na1 O7 2.6294(11) 1_554 ?
Na1 O7 2.6294(11) 3_666 ?
Na1 Na2 3.3820(7) 3_665 ?
Na1 Na2 3.3820(7) . ?
Na1 Na4 3.5549(7) 2_645 ?
Na1 Na4 3.5549(7) 4_575 ?
Na1 Na4 3.7502(8) 3_666 ?
Na1 Na4 3.7502(8) 1_554 ?
Na2 O3 2.3669(12) 2_645 ?
Na2 O1 2.3723(12) 1_455 ?
Na2 O4 2.4013(12) 3_665 ?
Na2 O6 2.4269(12) . ?
Na2 O7 2.4562(12) 3_666 ?
Na2 O8 2.4987(12) 4_575 ?
Na2 Na4 3.3430(9) 4_575 ?
Na2 Na4 3.6488(10) 3_666 ?
Na2 Na4 3.7885(9) 2_646 ?
Na2 Na3 3.8530(7) 1_455 ?
Na3 O5 2.2244(11) 3_666 ?
Na3 O5 2.2244(11) 1_655 ?
Na3 O2 2.4327(11) 3_766 ?
Na3 O2 2.4327(11) . ?
Na3 O3 2.5280(11) 2_745 ?
Na3 O3 2.5280(11) 4_576 ?
Na3 Na4 3.5047(8) 2_746 ?
Na3 Na4 3.5047(8) 4_575 ?
Na3 Na2 3.8530(7) 1_655 ?
Na3 Na2 3.8530(7) 3_666 ?
Na4 O6 2.3210(13) 4_576 ?
Na4 O2 2.3467(12) 4_576 ?
Na4 O8 2.3909(12) . ?
Na4 O3 2.5277(12) 1_556 ?
Na4 O4 2.5353(13) 1_556 ?
Na4 O7 2.5982(14) 2_656 ?
Na4 O7 2.8406(14) . ?
Na4 S1 3.0742(7) 1_556 ?
Na4 S2 3.2660(9) 2_656 ?
Na4 Na2 3.3430(9) 4_576 ?
Na4 Na3 3.5047(8) 2_756 ?
O1 Na2 2.3723(12) 1_655 ?
O2 Na4 2.3467(12) 4_575 ?
O3 Na2 2.3669(12) 2_655 ?
O3 Na4 2.5277(12) 1_554 ?
O3 Na3 2.5280(11) 2_755 ?
O4 Na2 2.4013(12) 3_665 ?
O4 Na4 2.5353(13) 1_554 ?
O5 Na3 2.2244(11) 1_455 ?
O6 Na4 2.3210(13) 4_575 ?
O7 Na2 2.4562(12) 3_666 ?
O7 Na4 2.5982(14) 2_646 ?
O7 Na1 2.6294(11) 1_556 ?
O8 Na1 2.2992(10) 2_655 ?
O8 Na2 2.4987(12) 4_576 ?
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
O1 H1 O5 1.20(2) 1.23(2) 2.4316(16) 179.4(13) 4_675 yes
