#------------------------------------------------------------------------------
#$Date: 2021-06-29 08:24:48 +0300 (Tue, 29 Jun 2021) $
#$Revision: 266767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022398.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_2022398
loop_
_publ_author_name
'Sifaki, Kleanthi'
'Gumerova, Nadiia I.'
'Giester, Gerald'
'Rompel, Annette'
_publ_section_title
;
 Synthesis and characterization of the Anderson--Evans tungstoantimonate
 [Na₅(H₂O)₁₈{(HOCH₂)₂CHNH₃}₂][SbW₆O₂₄]
;
_journal_coeditor_code           KY3204
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621006239
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Na5 (H2 O)18 (C3 H10 N1 O2)2] [Sb W6 O24]'
_chemical_formula_moiety         'C6 H56.001 N2 Na5 O22 7+, O24 Sb W6 7-'
_chemical_formula_sum            'C6 H56 N2 Na5 O46 Sb W6'
_chemical_formula_weight         2232.32
_chemical_name_systematic
;
Sodium-serinol hexatungstoanitimonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.189(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9761(14)
_cell_length_b                   13.9179(9)
_cell_length_c                   16.2090(10)
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.43
_cell_volume                     4622.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009) and
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a) and
shelXle (Hübschle et al.,  2011)
;
_diffrn_ambient_temperature      200.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            100214
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.203
_diffrn_reflns_theta_min         1.988
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.614
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    3.208
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.689
_refine_ls_extinction_coef       0.000087(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         8841
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0131
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0049P)²+8.8181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0243
_refine_ls_wR_factor_ref         0.0246
_reflns_number_gt                8213
_reflns_number_total             8841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ky3204sup1.cif
_cod_data_source_block           I
_cod_database_code               2022398
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.304
_shelx_estimated_absorpt_t_max   0.509
loop_
_space_group_symop_operation_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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W1 0.23646(2) 0.98310(2) 0.50967(2) 0.00915(2) Uani d 1 . .
W W2 0.33638(2) 0.89214(2) 0.42377(2) 0.00926(2) Uani d 1 . .
W W3 0.34950(2) 0.65895(2) 0.41500(2) 0.00910(2) Uani d 1 . .
Sb Sb1 0.250000 0.750000 0.500000 0.00687(3) Uani d 1 . .
O O1 0.19305(6) 0.63497(9) 0.46152(8) 0.0092(2) Uani d 1 . .
O O2 0.32045(6) 0.65301(9) 0.53084(8) 0.0093(2) Uani d 1 . .
O O3 0.26877(6) 0.76387(9) 0.38977(8) 0.0088(2) Uani d 1 . .
O O4 0.29370(7) 1.06930(10) 0.56698(9) 0.0160(3) Uani d 1 . .
O O5 0.16585(7) 1.05002(10) 0.45722(9) 0.0164(3) Uani d 1 . .
O O6 0.21773(6) 0.93907(9) 0.61149(8) 0.0116(2) Uani d 1 . .
O O7 0.39611(7) 0.97551(10) 0.48078(9) 0.0174(3) Uani d 1 . .
O O8 0.25818(6) 0.96747(9) 0.40414(8) 0.0115(2) Uani d 1 . .
O O9 0.33570(7) 0.89690(10) 0.31671(9) 0.0160(3) Uani d 1 . .
O O10 0.39142(6) 0.77917(9) 0.46445(8) 0.0122(2) Uani d 1 . .
O O11 0.34480(7) 0.67242(10) 0.30582(9) 0.0143(3) Uani d 1 . .
O O12 0.41832(7) 0.58827(10) 0.46496(9) 0.0168(3) Uani d 1 . .
Na Na1 0.500000 0.99629(9) 0.250000 0.0197(2) Uani d 1 A .
Na Na2 0.500000 0.74736(9) 0.250000 0.0239(3) Uani d 1 A .
Na Na3 0.500000 0.49315(9) 0.250000 0.0192(2) Uani d 1 A .
Na Na4 0.41110(4) 0.34118(6) 0.32760(5) 0.01762(16) Uani d 1 . .
O O13 0.33515(7) 0.21655(10) 0.26482(9) 0.0161(3) Uani d 1 . .
H H13 0.3018(12) 0.232(2) 0.2144(16) 0.039(8) Uiso d 1 . .
O O14 0.37746(8) 0.31336(12) 0.45147(10) 0.0228(3) Uani d 1 . .
H H14 0.370(2) 0.366(2) 0.479(3) 0.086(14) Uiso d 1 . .
O O15 0.31493(7) 0.43482(11) 0.27597(10) 0.0175(3) Uani d 1 . .
H H15A 0.2958(12) 0.4493(19) 0.2199(14) 0.026(7) Uiso d 1 . .
H H15B 0.3004(14) 0.4779(19) 0.3006(19) 0.041(9) Uiso d 1 . .
O O16 0.49851(9) 0.23264(14) 0.37966(13) 0.0348(4) Uani d 1 . .
H H16A 0.504(3) 0.179(3) 0.352(3) 0.13(2) Uiso d 1 . .
H H16B 0.5299(14) 0.230(2) 0.4319(17) 0.051(10) Uiso d 1 . .
O O17 0.42545(8) 0.35821(12) 0.19100(10) 0.0222(3) Uani d 1 . .
H H17A 0.3901(13) 0.364(2) 0.1394(17) 0.044(9) Uiso d 1 . .
H H17B 0.4492(15) 0.316(2) 0.175(2) 0.053(10) Uiso d 1 . .
O O18 0.48239(7) 0.47272(12) 0.38301(10) 0.0198(3) Uani d 1 . .
H H18A 0.5179(12) 0.455(2) 0.4319(15) 0.031(7) Uiso d 1 . .
H H18B 0.4610(15) 0.513(2) 0.407(2) 0.053(10) Uiso d 1 . .
O O19 0.57928(7) 0.61738(12) 0.29274(10) 0.0206(3) Uani d 1 . .
H H19A 0.6093(13) 0.603(2) 0.3462(16) 0.043(9) Uiso d 1 . .
H H19B 0.6047(14) 0.629(2) 0.262(2) 0.046(9) Uiso d 1 . .
O O20 0.50365(10) 0.76172(17) 0.39592(13) 0.0405(5) Uani d 1 . .
H H20A 0.471(2) 0.777(4) 0.416(4) 0.15(2) Uiso d 1 . .
H H20B 0.5370(18) 0.742(3) 0.445(2) 0.103(17) Uiso d 1 . .
O O21 0.58506(8) 0.87360(12) 0.28898(11) 0.0218(3) Uani d 1 . .
H H21A 0.6135(13) 0.893(2) 0.3411(16) 0.042(9) Uiso d 1 . .
H H21B 0.601(2) 0.878(3) 0.246(2) 0.094(15) Uiso d 1 . .
O O22 0.58231(8) 1.11103(13) 0.30761(11) 0.0274(4) Uani d 1 . .
H H22A 0.6160(12) 1.114(2) 0.3604(16) 0.036(8) Uiso d 1 . .
H H22B 0.6034(15) 1.141(2) 0.277(2) 0.053(10) Uiso d 1 . .
O O23 0.4836(2) 1.0261(7) 0.3845(3) 0.0214(16) Uani d 0.49(3) A 2
H H23A 0.520517 1.019846 0.429088 0.032 Uiso d 0.49(3) A 2
H H23B 0.458680 0.981153 0.392879 0.032 Uiso d 0.49(3) A 2
N N1 0.24448(8) 0.28660(12) 0.33045(11) 0.0151(3) Uani d 1 . .
H H1A 0.209963 0.263685 0.284205 0.023 Uiso calc 1 . .
H H1B 0.268602 0.326406 0.309808 0.023 Uiso calc 1 . .
H H1C 0.229658 0.319666 0.367847 0.023 Uiso calc 1 . .
C C1 0.31201(10) 0.15213(14) 0.31546(13) 0.0170(4) Uani d 1 . .
H H1D 0.348055 0.108998 0.349921 0.020 Uiso calc 1 . .
H H1E 0.276807 0.111847 0.274682 0.020 Uiso calc 1 . .
C C2 0.28596(10) 0.20445(14) 0.37896(13) 0.0151(3) Uani d 1 . .
H H2 0.256858 0.158600 0.394736 0.018 Uiso calc 1 . .
C C3 0.33729(10) 0.23864(15) 0.46485(13) 0.0192(4) Uani d 1 . .
H H3A 0.315385 0.262462 0.504576 0.023 Uiso calc 1 . .
H H3B 0.365219 0.183629 0.494426 0.023 Uiso calc 1 . .
O O24 0.4901(3) 0.9763(14) 0.3884(4) 0.041(3) Uani d 0.51(3) A 1
H H24A 0.525636 0.986172 0.433912 0.061 Uiso d 0.51(3) A 1
H H24B 0.460889 1.011938 0.398180 0.061 Uiso d 0.51(3) A 1
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'
Na Na 0.0362 0.0249 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
_geom_angle_publ_flag
O1 W1 Sb1 7_566 . 36.42(3) ?
O1 W1 O2 7_566 7_566 72.79(4) ?
O2 W1 Sb1 7_566 . 36.37(3) ?
O4 W1 Sb1 . . 130.41(5) ?
O4 W1 O1 . 7_566 94.83(6) ?
O4 W1 O2 . 7_566 163.66(6) ?
O4 W1 O5 . . 103.63(7) ?
O4 W1 O6 . . 95.64(6) ?
O4 W1 O8 . . 100.73(6) ?
O5 W1 Sb1 . . 125.95(5) ?
O5 W1 O1 . 7_566 160.13(6) ?
O5 W1 O2 . 7_566 90.26(6) ?
O5 W1 O6 . . 99.11(6) ?
O5 W1 O8 . . 95.10(6) ?
O6 W1 Sb1 . . 77.17(4) ?
O6 W1 O1 . 7_566 86.15(5) ?
O6 W1 O2 . 7_566 73.36(5) ?
O6 W1 O8 . . 155.13(5) ?
O8 W1 Sb1 . . 77.96(4) ?
O8 W1 O1 . 7_566 74.00(5) ?
O8 W1 O2 . 7_566 86.33(5) ?
O1 W2 Sb1 7_566 . 36.33(3) ?
O1 W2 O3 7_566 . 72.77(4) ?
O3 W2 Sb1 . . 36.45(3) ?
O7 W2 Sb1 . . 128.97(5) ?
O7 W2 O1 . 7_566 93.49(6) ?
O7 W2 O3 . . 163.07(6) ?
O7 W2 O8 . . 100.36(6) ?
O7 W2 O10 . . 95.81(6) ?
O8 W2 Sb1 . . 77.78(4) ?
O8 W2 O1 . 7_566 73.67(5) ?
O8 W2 O3 . . 85.49(5) ?
O8 W2 O10 . . 153.80(5) ?
O9 W2 Sb1 . . 127.21(5) ?
O9 W2 O1 . 7_566 161.88(6) ?
O9 W2 O3 . . 91.10(6) ?
O9 W2 O7 . . 103.75(7) ?
O9 W2 O8 . . 97.40(6) ?
O9 W2 O10 . . 98.60(6) ?
O10 W2 Sb1 . . 76.02(4) ?
O10 W2 O1 . 7_566 84.96(5) ?
O10 W2 O3 . . 73.62(5) ?
O2 W3 Sb1 . . 36.78(3) ?
O2 W3 O3 . . 73.84(4) ?
O3 W3 Sb1 . . 37.06(3) ?
O6 W3 Sb1 7_566 . 77.99(4) ?
O6 W3 O2 7_566 . 74.28(5) ?
O6 W3 O3 7_566 . 85.85(5) ?
O10 W3 Sb1 . . 77.24(4) ?
O10 W3 O2 . . 85.43(5) ?
O10 W3 O3 . . 74.75(5) ?
O10 W3 O6 . 7_566 155.22(5) ?
O11 W3 Sb1 . . 126.05(4) ?
O11 W3 O2 . . 160.69(5) ?
O11 W3 O3 . . 89.55(5) ?
O11 W3 O6 . 7_566 95.15(6) ?
O11 W3 O10 . . 99.89(6) ?
O12 W3 Sb1 . . 129.14(5) ?
O12 W3 O2 . . 93.06(6) ?
O12 W3 O3 . . 163.91(6) ?
O12 W3 O6 . 7_566 99.77(6) ?
O12 W3 O10 . . 95.30(6) ?
O12 W3 O11 . . 104.81(6) ?
W1 Sb1 W1 . 7_566 180.0 ?
W1 Sb1 W2 7_566 7_566 59.590(4) ?
W1 Sb1 W2 . . 59.590(4) ?
W1 Sb1 W2 7_566 . 120.410(3) ?
W1 Sb1 W2 . 7_566 120.411(3) ?
W2 Sb1 W2 . 7_566 180.0 ?
W3 Sb1 W1 7_566 7_566 119.789(2) ?
W3 Sb1 W1 . 7_566 60.211(2) ?
W3 Sb1 W1 7_566 . 60.211(2) ?
W3 Sb1 W1 . . 119.789(2) ?
W3 Sb1 W2 . . 60.200(4) ?
W3 Sb1 W2 . 7_566 119.800(5) ?
W3 Sb1 W2 7_566 7_566 60.200(4) ?
W3 Sb1 W2 7_566 . 119.801(5) ?
W3 Sb1 W3 . 7_566 180.0 ?
O1 Sb1 W1 . . 139.17(4) ?
O1 Sb1 W1 . 7_566 40.83(4) ?
O1 Sb1 W1 7_566 . 40.83(4) ?
O1 Sb1 W1 7_566 7_566 139.17(4) ?
O1 Sb1 W2 . . 138.80(4) ?
O1 Sb1 W2 7_566 7_566 138.80(3) ?
O1 Sb1 W2 . 7_566 41.20(4) ?
O1 Sb1 W2 7_566 . 41.19(3) ?
O1 Sb1 W3 . 7_566 90.19(4) ?
O1 Sb1 W3 7_566 7_566 89.82(4) ?
O1 Sb1 W3 7_566 . 90.18(4) ?
O1 Sb1 W3 . . 89.81(4) ?
O1 Sb1 O1 . 7_566 180.0 ?
O2 Sb1 W1 7_566 . 42.06(4) ?
O2 Sb1 W1 7_566 7_566 137.94(4) ?
O2 Sb1 W1 . . 137.94(4) ?
O2 Sb1 W1 . 7_566 42.06(4) ?
O2 Sb1 W2 . . 90.01(4) ?
O2 Sb1 W2 7_566 . 89.99(4) ?
O2 Sb1 W2 . 7_566 89.99(4) ?
O2 Sb1 W2 7_566 7_566 90.01(4) ?
O2 Sb1 W3 7_566 7_566 41.59(4) ?
O2 Sb1 W3 . 7_566 138.40(4) ?
O2 Sb1 W3 7_566 . 138.41(4) ?
O2 Sb1 W3 . . 41.60(4) ?
O2 Sb1 O1 7_566 . 97.11(5) ?
O2 Sb1 O1 7_566 7_566 82.89(5) ?
O2 Sb1 O1 . . 82.89(5) ?
O2 Sb1 O1 . 7_566 97.11(5) ?
O2 Sb1 O2 . 7_566 180.0 ?
O2 Sb1 O3 7_566 7_566 84.00(5) ?
O2 Sb1 O3 7_566 . 96.00(5) ?
O2 Sb1 O3 . . 84.00(5) ?
O2 Sb1 O3 . 7_566 96.00(5) ?
O3 Sb1 W1 . 7_566 90.07(4) ?
O3 Sb1 W1 . . 89.93(4) ?
O3 Sb1 W1 7_566 7_566 89.93(4) ?
O3 Sb1 W1 7_566 . 90.07(4) ?
O3 Sb1 W2 7_566 . 137.39(4) ?
O3 Sb1 W2 . . 42.61(4) ?
O3 Sb1 W2 . 7_566 137.39(4) ?
O3 Sb1 W2 7_566 7_566 42.61(4) ?
O3 Sb1 W3 . . 42.41(3) ?
O3 Sb1 W3 . 7_566 137.59(3) ?
O3 Sb1 W3 7_566 7_566 42.41(3) ?
O3 Sb1 W3 7_566 . 137.59(4) ?
O3 Sb1 O1 7_566 . 83.80(5) ?
O3 Sb1 O1 7_566 7_566 96.21(5) ?
O3 Sb1 O1 . 7_566 83.79(5) ?
O3 Sb1 O1 . . 96.20(5) ?
O3 Sb1 O3 . 7_566 180.00(6) ?
W1 O1 W2 7_566 7_566 95.28(5) ?
Sb1 O1 W1 . 7_566 102.75(5) ?
Sb1 O1 W2 . 7_566 102.47(5) ?
W3 O2 W1 . 7_566 94.91(5) ?
Sb1 O2 W1 . 7_566 101.57(5) ?
Sb1 O2 W3 . . 101.63(5) ?
W3 O3 W2 . . 93.64(5) ?
Sb1 O3 W2 . . 100.94(5) ?
Sb1 O3 W3 . . 100.53(5) ?
W1 O6 W3 . 7_566 114.36(6) ?
W2 O8 W1 . . 113.61(6) ?
W3 O10 W2 . . 114.38(6) ?
O21 Na1 Na2 . . 45.59(4) ?
O21 Na1 Na2 2_655 . 45.59(4) ?
O21 Na1 O21 . 2_655 91.19(9) ?
O22 Na1 Na2 . . 133.05(5) ?
O22 Na1 Na2 2_655 . 133.05(5) ?
O22 Na1 O21 . . 87.99(6) ?
O22 Na1 O21 2_655 2_655 87.99(6) ?
O22 Na1 O21 . 2_655 172.04(6) ?
O22 Na1 O21 2_655 . 172.04(6) ?
O22 Na1 O22 2_655 . 93.90(10) ?
O22 Na1 O23 2_655 . 84.0(2) ?
O22 Na1 O23 . . 82.30(18) ?
O22 Na1 O23 . 2_655 84.0(2) ?
O22 Na1 O23 2_655 2_655 82.30(18) ?
O22 Na1 O24 . 2_655 97.9(4) ?
O22 Na1 O24 2_655 2_655 91.4(3) ?
O22 Na1 O24 . . 91.4(3) ?
O22 Na1 O24 2_655 . 97.9(4) ?
O23 Na1 Na2 2_655 . 100.1(2) ?
O23 Na1 Na2 . . 100.1(2) ?
O23 Na1 O21 . . 103.9(2) ?
O23 Na1 O21 2_655 . 90.22(18) ?
O23 Na1 O23 2_655 . 159.8(5) ?
O24 Na1 Na2 2_655 . 83.2(5) ?
O24 Na1 Na2 . . 83.2(5) ?
O24 Na1 O21 2_655 . 80.7(3) ?
O24 Na1 O21 2_655 2_655 89.8(4) ?
O24 Na1 O21 . 2_655 80.7(3) ?
O24 Na1 O21 . . 89.8(4) ?
O24 Na1 O23 2_655 2_655 17.2(3) ?
O24 Na1 O23 . 2_655 175.4(5) ?
O24 Na1 O24 . 2_655 166.4(9) ?
Na1 Na2 Na3 . . 180.0 ?
O19 Na2 Na1 . . 138.05(4) ?
O19 Na2 Na1 2_655 . 138.06(4) ?
O19 Na2 Na3 . . 41.95(4) ?
O19 Na2 Na3 2_655 . 41.94(4) ?
O19 Na2 O19 2_655 . 83.89(9) ?
O19 Na2 O21 2_655 . 176.21(6) ?
O19 Na2 O21 . . 93.33(5) ?
O19 Na2 O21 . 2_655 176.21(6) ?
O19 Na2 O21 2_655 2_655 93.33(5) ?
O20 Na2 Na1 2_655 . 85.11(7) ?
O20 Na2 Na1 . . 85.11(7) ?
O20 Na2 Na3 2_655 . 94.89(7) ?
O20 Na2 Na3 . . 94.89(7) ?
O20 Na2 O19 . . 90.93(7) ?
O20 Na2 O19 . 2_655 96.34(7) ?
O20 Na2 O19 2_655 2_655 90.93(7) ?
O20 Na2 O19 2_655 . 96.34(7) ?
O20 Na2 O20 . 2_655 170.23(13) ?
O20 Na2 O21 . . 86.25(7) ?
O20 Na2 O21 2_655 2_655 86.26(7) ?
O20 Na2 O21 2_655 . 86.81(7) ?
O20 Na2 O21 . 2_655 86.81(7) ?
O21 Na2 Na1 2_655 . 44.78(4) ?
O21 Na2 Na1 . . 44.78(4) ?
O21 Na2 Na3 2_655 . 135.22(4) ?
O21 Na2 Na3 . . 135.22(4) ?
O21 Na2 O21 2_655 . 89.56(9) ?
Na4 Na3 Na2 2_655 . 128.30(2) ?
Na4 Na3 Na2 . . 128.29(2) ?
Na4 Na3 Na4 2_655 . 103.41(4) ?
O17 Na3 Na2 . . 140.10(4) ?
O17 Na3 Na2 2_655 . 140.10(4) ?
O17 Na3 Na4 2_655 2_655 43.71(4) ?
O17 Na3 Na4 . . 43.71(4) ?
O17 Na3 Na4 2_655 . 76.82(5) ?
O17 Na3 Na4 . 2_655 76.82(5) ?
O17 Na3 O17 2_655 . 79.80(9) ?
O18 Na3 Na2 2_655 . 96.98(5) ?
O18 Na3 Na2 . . 96.98(5) ?
O18 Na3 Na4 2_655 2_655 43.80(4) ?
O18 Na3 Na4 2_655 . 124.83(5) ?
O18 Na3 Na4 . 2_655 124.84(5) ?
O18 Na3 Na4 . . 43.80(4) ?
O18 Na3 O17 . . 87.51(6) ?
O18 Na3 O17 2_655 2_655 87.51(6) ?
O18 Na3 O17 2_655 . 81.79(6) ?
O18 Na3 O17 . 2_655 81.79(6) ?
O18 Na3 O18 . 2_655 166.05(10) ?
O18 Na3 O19 2_655 . 90.52(6) ?
O18 Na3 O19 2_655 2_655 99.67(6) ?
O18 Na3 O19 . . 99.67(6) ?
O18 Na3 O19 . 2_655 90.52(6) ?
O19 Na3 Na2 . . 43.24(4) ?
O19 Na3 Na2 2_655 . 43.24(4) ?
O19 Na3 Na4 . . 143.27(4) ?
O19 Na3 Na4 . 2_655 95.82(4) ?
O19 Na3 Na4 2_655 2_655 143.27(4) ?
O19 Na3 Na4 2_655 . 95.82(4) ?
O19 Na3 O17 2_655 . 97.35(6) ?
O19 Na3 O17 2_655 2_655 171.87(6) ?
O19 Na3 O17 . . 171.87(6) ?
O19 Na3 O17 . 2_655 97.35(6) ?
O19 Na3 O19 2_655 . 86.47(9) ?
O13 Na4 Na3 . . 134.78(5) ?
O13 Na4 O14 . . 81.91(6) ?
O14 Na4 Na3 . . 142.74(5) ?
O15 Na4 Na3 . . 94.91(5) ?
O15 Na4 O13 . . 81.40(6) ?
O15 Na4 O14 . . 83.06(6) ?
O15 Na4 O18 . . 95.30(6) ?
O16 Na4 Na3 . . 91.62(6) ?
O16 Na4 O13 . . 92.36(7) ?
O16 Na4 O14 . . 93.13(7) ?
O16 Na4 O15 . . 173.08(7) ?
O16 Na4 O17 . . 91.86(7) ?
O16 Na4 O18 . . 91.03(7) ?
O17 Na4 Na3 . . 45.83(4) ?
O17 Na4 O13 . . 89.02(6) ?
O17 Na4 O14 . . 169.82(6) ?
O17 Na4 O15 . . 91.04(6) ?
O17 Na4 O18 . . 89.07(6) ?
O18 Na4 Na3 . . 43.24(4) ?
O18 Na4 O13 . . 176.16(6) ?
O18 Na4 O14 . . 99.71(6) ?
Na4 O13 H13 . . 115.7(19) ?
C1 O13 Na4 . . 123.74(12) ?
C1 O13 H13 . . 109.0(19) ?
Na4 O14 H14 . . 117(3) ?
C3 O14 Na4 . . 129.46(12) ?
C3 O14 H14 . . 106(3) ?
Na4 O15 H15A . . 121.8(17) ?
Na4 O15 H15B . . 132(2) ?
H15A O15 H15B . . 102(3) ?
Na4 O16 H16A . . 126(4) ?
Na4 O16 H16B . . 129(2) ?
H16A O16 H16B . . 104(4) ?
Na3 O17 H17A . . 121(2) ?
Na3 O17 H17B . . 104(2) ?
Na4 O17 Na3 . . 90.46(6) ?
Na4 O17 H17A . . 121(2) ?
Na4 O17 H17B . . 120(2) ?
H17A O17 H17B . . 101(3) ?
Na3 O18 Na4 . . 92.96(6) ?
Na3 O18 H18A . . 117.0(17) ?
Na3 O18 H18B . . 127(2) ?
Na4 O18 H18A . . 111.3(17) ?
Na4 O18 H18B . . 106(2) ?
H18A O18 H18B . . 101(3) ?
Na2 O19 H19A . . 130(2) ?
Na2 O19 H19B . . 104(2) ?
Na3 O19 Na2 . . 94.82(6) ?
Na3 O19 H19A . . 109(2) ?
Na3 O19 H19B . . 121(2) ?
H19A O19 H19B . . 101(3) ?
Na2 O20 H20A . . 130(4) ?
Na2 O20 H20B . . 126(3) ?
H20A O20 H20B . . 104(4) ?
Na1 O21 Na2 . . 89.63(6) ?
Na1 O21 H21A . . 104(2) ?
Na1 O21 H21B . . 103(3) ?
Na2 O21 H21A . . 132(2) ?
Na2 O21 H21B . . 109(3) ?
H21A O21 H21B . . 113(3) ?
Na1 O22 H22A . . 131.2(19) ?
Na1 O22 H22B . . 125(2) ?
H22A O22 H22B . . 95(3) ?
Na1 O23 H23A . . 109.8 ?
Na1 O23 H23B . . 109.3 ?
H23A O23 H23B . . 104.3 ?
H1A N1 H1B . . 109.5 ?
H1A N1 H1C . . 109.5 ?
H1B N1 H1C . . 109.5 ?
C2 N1 H1A . . 109.5 ?
C2 N1 H1B . . 109.5 ?
C2 N1 H1C . . 109.5 ?
O13 C1 H1D . . 109.1 ?
O13 C1 H1E . . 109.1 ?
O13 C1 C2 . . 112.67(15) ?
H1D C1 H1E . . 107.8 ?
C2 C1 H1D . . 109.1 ?
C2 C1 H1E . . 109.1 ?
N1 C2 C1 . . 108.36(15) ?
N1 C2 H2 . . 107.3 ?
N1 C2 C3 . . 110.62(16) ?
C1 C2 H2 . . 107.3 ?
C3 C2 C1 . . 115.57(17) ?
C3 C2 H2 . . 107.3 ?
O14 C3 C2 . . 112.56(16) ?
O14 C3 H3A . . 109.1 ?
O14 C3 H3B . . 109.1 ?
C2 C3 H3A . . 109.1 ?
C2 C3 H3B . . 109.1 ?
H3A C3 H3B . . 107.8 ?
Na1 O24 H24A . . 115.3 ?
Na1 O24 H24B . . 115.9 ?
H24A O24 H24B . . 104.5 ?
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
W1 Sb1 . 3.2668(2) ?
W1 O1 7_566 2.1899(12) ?
W1 O2 7_566 2.2339(13) ?
W1 O4 . 1.7435(14) ?
W1 O5 . 1.7449(13) ?
W1 O6 . 1.9391(13) ?
W1 O8 . 1.9471(13) ?
W2 Sb1 . 3.27720(15) ?
W2 O1 7_566 2.2106(12) ?
W2 O3 . 2.2599(12) ?
W2 O7 . 1.7455(14) ?
W2 O8 . 1.9387(13) ?
W2 O9 . 1.7312(13) ?
W2 O10 . 1.9477(13) ?
W3 Sb1 . 3.23479(15) ?
W3 O2 . 2.1925(12) ?
W3 O3 . 2.2189(12) ?
W3 O6 7_566 1.9416(13) ?
W3 O10 . 1.9383(13) ?
W3 O11 . 1.7452(13) ?
W3 O12 . 1.7394(13) ?
Sb1 O1 . 1.9885(12) ?
Sb1 O1 7_566 1.9885(12) ?
Sb1 O2 7_566 1.9773(12) ?
Sb1 O2 . 1.9773(12) ?
Sb1 O3 . 1.9830(12) ?
Sb1 O3 7_566 1.9830(12) ?
Na1 Na2 . 3.4647(18) ?
Na1 O21 . 2.4404(18) ?
Na1 O21 2_655 2.4405(18) ?
Na1 O22 2_655 2.3394(18) ?
Na1 O22 . 2.3394(18) ?
Na1 O23 2_655 2.371(6) ?
Na1 O23 . 2.371(6) ?
Na1 O24 . 2.346(6) ?
Na1 O24 2_655 2.346(6) ?
Na2 Na3 . 3.5381(18) ?
Na2 O19 . 2.4322(19) ?
Na2 O19 2_655 2.4322(19) ?
Na2 O20 . 2.346(2) ?
Na2 O20 2_655 2.346(2) ?
Na2 O21 2_655 2.4752(19) ?
Na2 O21 . 2.4752(19) ?
Na3 Na4 . 3.4130(11) ?
Na3 Na4 2_655 3.4130(11) ?
Na3 O17 2_655 2.4480(19) ?
Na3 O17 . 2.4480(19) ?
Na3 O18 . 2.3414(15) ?
Na3 O18 2_655 2.3414(15) ?
Na3 O19 . 2.3733(18) ?
Na3 O19 2_655 2.3733(18) ?
Na4 O13 . 2.3669(17) ?
Na4 O14 . 2.4085(17) ?
Na4 O15 . 2.3636(17) ?
Na4 O16 . 2.3479(19) ?
Na4 O17 . 2.3585(17) ?
Na4 O18 . 2.3655(18) ?
O13 H13 . 0.90(2) ?
O13 C1 . 1.428(2) ?
O14 H14 . 0.91(2) ?
O14 C3 . 1.431(3) ?
O15 H15A . 0.88(2) ?
O15 H15B . 0.84(2) ?
O16 H16A . 0.90(3) ?
O16 H16B . 0.88(2) ?
O17 H17A . 0.92(2) ?
O17 H17B . 0.88(2) ?
O18 H18A . 0.92(2) ?
O18 H18B . 0.91(2) ?
O19 H19A . 0.90(2) ?
O19 H19B . 0.88(2) ?
O20 H20A . 0.92(3) ?
O20 H20B . 0.91(3) ?
O21 H21A . 0.89(2) ?
O21 H21B . 0.89(3) ?
O22 H22A . 0.91(2) ?
O22 H22B . 0.89(2) ?
O23 H23A . 0.8740 ?
O23 H23B . 0.8741 ?
N1 H1A . 0.9100 ?
N1 H1B . 0.9100 ?
N1 H1C . 0.9100 ?
N1 C2 . 1.496(2) ?
C1 H1D . 0.9900 ?
C1 H1E . 0.9900 ?
C1 C2 . 1.531(3) ?
C2 H2 . 1.0000 ?
C2 C3 . 1.517(3) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
O24 H24A . 0.8699 ?
O24 H24B . 0.8705 ?
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
Na4 O13 C1 C2 . . . . 51.8(2) ?
Na4 O14 C3 C2 . . . . -31.5(2) ?
O13 C1 C2 N1 . . . . 44.2(2) ?
O13 C1 C2 C3 . . . . -80.5(2) ?
N1 C2 C3 O14 . . . . -56.4(2) ?
C1 C2 C3 O14 . . . . 67.2(2) ?

_cod_database_fobs_code 2022398
