# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1829038'
_audit_update_record             
;
2018-03-11 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        NaZnCO3F
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            NaZnCO3F
_chemical_formula_weight         167.37

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'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   8.4461(4)
_cell_length_b                   8.4461(4)
_cell_length_c                   15.5501(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     960.67(13)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2794
_cell_measurement_theta_min      2.6197
_cell_measurement_theta_max      27.4739

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.472
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0500
_exptl_absorpt_coefficient_mu    7.665
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7644
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            6246
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.620
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             765
_reflns_number_gt                739
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.663
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0107P)²+1.5903P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 263 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.073(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         765
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.449
_refine_ls_restrained_S_all      1.449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.33901(8) 0.33198(8) 0.12469(3) 0.0105(3) Uani 1 1 d . . . . .
Na1 Na 0.3542(5) 0.0204(5) 0.250000 0.0203(8) Uani 1 2 d S T P . .
Na2 Na 0.000000 0.2931(4) 0.000000 0.0190(7) Uani 1 2 d S T P . .
O1 O 0.2292(5) 0.4922(5) 0.1323(2) 0.0207(8) Uani 1 1 d . . . . .
O2 O 0.1733(5) 0.0627(5) 0.1472(2) 0.0150(8) Uani 1 1 d . . . . .
O3 O 0.6056(5) 0.4451(5) 0.0932(2) 0.0170(8) Uani 1 1 d . . . . .
F1 F 0.4216(6) 0.3596(7) 0.250000 0.0223(11) Uani 1 2 d S T P . .
F2 F 0.2616(6) 0.2616(6) 0.000000 0.0211(12) Uani 1 2 d S T P . .
C1 C 0.000000 0.000000 0.1472(5) 0.0082(16) Uani 1 3 d S T P . .
C2 C 0.666667 0.333333 0.0931(5) 0.0115(17) Uani 1 3 d S T P . .
C3 C 0.333333 0.666667 0.1313(6) 0.0132(19) Uani 1 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zn1 O1 1.990(4) . ?
Zn1 O2 2.018(4) . ?
Zn1 O3 2.018(3) . ?
Zn1 F2 2.0375(16) . ?
Zn1 F1 2.0432(15) . ?
Zn1 Na2 3.2688(12) 3 ?
Zn1 Na1 3.328(3) . ?
Zn1 Na2 3.3356(13) . ?
Zn1 Na1 3.336(3) 3_665 ?
Zn1 Na1 3.614(3) 2 ?
Zn1 Na2 3.688(3) 2_665 ?
Na1 F1 2.262(6) 2_655 ?
Na1 O2 2.358(4) . ?
Na1 O2 2.358(4) 4 ?
Na1 O1 2.600(4) 3 ?
Na1 O1 2.600(4) 6 ?
Na1 F1 2.628(6) . ?
Na1 O3 2.866(4) 5_655 ?
Na1 O3 2.866(4) 2_655 ?
Na2 F2 2.354(3) . ?
Na2 F2 2.354(3) 2 ?
Na2 O3 2.414(4) 8_565 ?
Na2 O3 2.414(4) 3_565 ?
Na2 O2 2.661(4) 7 ?
Na2 O2 2.661(4) 2 ?
Na2 O1 2.748(4) 9 ?
Na2 O1 2.748(4) . ?
O1 C3 1.284(4) . ?
O2 C1 1.284(3) . ?
O3 C2 1.282(3) . ?

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
O1 Zn1 O2 117.37(15) . . ?
O1 Zn1 O3 118.79(15) . . ?
O2 Zn1 O3 123.82(14) . . ?
O1 Zn1 F2 93.70(11) . . ?
O2 Zn1 F2 84.04(16) . . ?
O3 Zn1 F2 91.50(15) . . ?
O1 Zn1 F1 96.53(18) . . ?
O2 Zn1 F1 88.15(17) . . ?
O3 Zn1 F1 86.64(16) . . ?
F2 Zn1 F1 169.19(17) . . ?
O1 Zn1 Na2 136.30(12) . 3 ?
O2 Zn1 Na2 54.42(10) . 3 ?
O3 Zn1 Na2 83.55(12) . 3 ?
F2 Zn1 Na2 45.75(6) . 3 ?
F1 Zn1 Na2 123.44(16) . 3 ?
O1 Zn1 Na1 135.90(12) . . ?
O2 Zn1 Na1 44.45(11) . . ?
O3 Zn1 Na1 92.38(12) . . ?
F2 Zn1 Na1 117.40(9) . . ?
F1 Zn1 Na1 52.14(15) . . ?
Na2 Zn1 Na1 72.78(5) 3 . ?
O1 Zn1 Na2 55.43(12) . . ?
O2 Zn1 Na2 85.00(11) . . ?
O3 Zn1 Na2 127.23(10) . . ?
F2 Zn1 Na2 44.25(6) . . ?
F1 Zn1 Na2 142.44(14) . . ?
Na2 Zn1 Na2 80.97(11) 3 . ?
Na1 Zn1 Na2 129.28(6) . . ?
O1 Zn1 Na1 84.69(13) . 3_665 ?
O2 Zn1 Na1 128.75(11) . 3_665 ?
O3 Zn1 Na1 58.73(12) . 3_665 ?
F2 Zn1 Na1 143.60(14) . 3_665 ?
F1 Zn1 Na1 41.63(13) . 3_665 ?
Na2 Zn1 Na1 136.36(8) 3 3_665 ?
Na1 Zn1 Na1 86.68(11) . 3_665 ?
Na2 Zn1 Na1 138.32(10) . 3_665 ?
O1 Zn1 Na1 44.50(12) . 2 ?
O2 Zn1 Na1 78.50(11) . 2 ?
O3 Zn1 Na1 150.43(12) . 2 ?
F2 Zn1 Na1 111.52(9) . 2 ?
F1 Zn1 Na1 74.01(14) . 2 ?
Na2 Zn1 Na1 125.73(7) 3 2 ?
Na1 Zn1 Na1 93.01(8) . 2 ?
Na2 Zn1 Na1 68.42(3) . 2 ?
Na1 Zn1 Na1 92.60(9) 3_665 2 ?
O1 Zn1 Na2 85.79(11) . 2_665 ?
O2 Zn1 Na2 150.56(10) . 2_665 ?
O3 Zn1 Na2 37.26(10) . 2_665 ?
F2 Zn1 Na2 76.10(14) . 2_665 ?
F1 Zn1 Na2 108.08(13) . 2_665 ?
Na2 Zn1 Na2 96.45(5) 3 2_665 ?
Na1 Zn1 Na2 129.62(6) . 2_665 ?
Na2 Zn1 Na2 95.29(5) . 2_665 ?
Na1 Zn1 Na2 67.51(4) 3_665 2_665 ?
Na1 Zn1 Na2 128.95(5) 2 2_665 ?
F1 Na1 O2 134.38(12) 2_655 . ?
F1 Na1 O2 134.38(12) 2_655 4 ?
O2 Na1 O2 85.3(2) . 4 ?
F1 Na1 O1 89.23(16) 2_655 3 ?
O2 Na1 O1 72.18(13) . 3 ?
O2 Na1 O1 130.36(19) 4 3 ?
F1 Na1 O1 89.23(16) 2_655 6 ?
O2 Na1 O1 130.36(19) . 6 ?
O2 Na1 O1 72.18(13) 4 6 ?
O1 Na1 O1 89.4(2) 3 6 ?
F1 Na1 F1 101.5(3) 2_655 . ?
O2 Na1 F1 68.79(14) . . ?
O2 Na1 F1 68.79(14) 4 . ?
O1 Na1 F1 134.33(10) 3 . ?
O1 Na1 F1 134.33(10) 6 . ?
F1 Na1 O3 64.58(11) 2_655 5_655 ?
O2 Na1 O3 143.91(17) . 5_655 ?
O2 Na1 O3 69.81(11) 4 5_655 ?
O1 Na1 O3 143.90(15) 3 5_655 ?
O1 Na1 O3 67.07(11) 6 5_655 ?
F1 Na1 O3 77.81(11) . 5_655 ?
F1 Na1 O3 64.58(11) 2_655 2_655 ?
O2 Na1 O3 69.81(11) . 2_655 ?
O2 Na1 O3 143.91(17) 4 2_655 ?
O1 Na1 O3 67.07(11) 3 2_655 ?
O1 Na1 O3 143.90(15) 6 2_655 ?
F1 Na1 O3 77.81(11) . 2_655 ?
O3 Na1 O3 116.62(18) 5_655 2_655 ?
F1 Na1 Zn1 109.76(15) 2_655 . ?
O2 Na1 Zn1 36.82(10) . . ?
O2 Na1 Zn1 89.59(13) 4 . ?
O1 Na1 Zn1 96.66(9) 3 . ?
O1 Na1 Zn1 160.05(14) 6 . ?
F1 Na1 Zn1 37.87(5) . . ?
O3 Na1 Zn1 114.85(13) 5_655 . ?
O3 Na1 Zn1 54.83(8) 2_655 . ?
F1 Na1 Zn1 109.76(15) 2_655 4 ?
O2 Na1 Zn1 89.59(13) . 4 ?
O2 Na1 Zn1 36.82(10) 4 4 ?
O1 Na1 Zn1 160.05(14) 3 4 ?
O1 Na1 Zn1 96.66(9) 6 4 ?
F1 Na1 Zn1 37.87(5) . 4 ?
O3 Na1 Zn1 54.83(8) 5_655 4 ?
O3 Na1 Zn1 114.85(13) 2_655 4 ?
Zn1 Na1 Zn1 71.67(7) . 4 ?
F1 Na1 Zn1 36.88(5) 2_655 5_655 ?
O2 Na1 Zn1 170.61(15) . 5_655 ?
O2 Na1 Zn1 101.25(9) 4 5_655 ?
O1 Na1 Zn1 107.59(13) 3 5_655 ?
O1 Na1 Zn1 58.68(10) 6 5_655 ?
F1 Na1 Zn1 107.12(12) . 5_655 ?
O3 Na1 Zn1 37.00(8) 5_655 5_655 ?
O3 Na1 Zn1 101.26(12) 2_655 5_655 ?
Zn1 Na1 Zn1 135.56(12) . 5_655 ?
Zn1 Na1 Zn1 91.73(5) 4 5_655 ?
F1 Na1 Zn1 36.88(5) 2_655 2_655 ?
O2 Na1 Zn1 101.25(9) . 2_655 ?
O2 Na1 Zn1 170.61(15) 4 2_655 ?
O1 Na1 Zn1 58.68(10) 3 2_655 ?
O1 Na1 Zn1 107.59(13) 6 2_655 ?
F1 Na1 Zn1 107.12(12) . 2_655 ?
O3 Na1 Zn1 101.26(12) 5_655 2_655 ?
O3 Na1 Zn1 37.00(8) 2_655 2_655 ?
Zn1 Na1 Zn1 91.73(5) . 2_655 ?
Zn1 Na1 Zn1 135.56(12) 4 2_655 ?
Zn1 Na1 Zn1 71.47(7) 5_655 2_655 ?
F2 Na2 F2 108.8(3) . 2 ?
F2 Na2 O3 88.53(12) . 8_565 ?
F2 Na2 O3 139.93(10) 2 8_565 ?
F2 Na2 O3 139.93(10) . 3_565 ?
F2 Na2 O3 88.53(12) 2 3_565 ?
O3 Na2 O3 101.1(2) 8_565 3_565 ?
F2 Na2 O2 65.21(10) . 7 ?
F2 Na2 O2 81.99(12) 2 7 ?
O3 Na2 O2 72.81(11) 8_565 7 ?
O3 Na2 O2 154.78(13) 3_565 7 ?
F2 Na2 O2 81.99(12) . 2 ?
F2 Na2 O2 65.21(10) 2 2 ?
O3 Na2 O2 154.78(13) 8_565 2 ?
O3 Na2 O2 72.81(11) 3_565 2 ?
O2 Na2 O2 122.68(19) 7 2 ?
F2 Na2 O1 130.32(10) . 9 ?
F2 Na2 O1 69.83(11) 2 9 ?
O3 Na2 O1 71.50(12) 8_565 9 ?
O3 Na2 O1 89.30(14) 3_565 9 ?
O2 Na2 O1 65.50(11) 7 9 ?
O2 Na2 O1 131.57(12) 2 9 ?
F2 Na2 O1 69.83(11) . . ?
F2 Na2 O1 130.32(10) 2 . ?
O3 Na2 O1 89.30(14) 8_565 . ?
O3 Na2 O1 71.50(12) 3_565 . ?
O2 Na2 O1 131.57(12) 7 . ?
O2 Na2 O1 65.50(11) 2 . ?
O1 Na2 O1 149.9(2) 9 . ?
F2 Na2 Zn1 115.04(13) . 2 ?
F2 Na2 Zn1 38.31(4) 2 2 ?
O3 Na2 Zn1 156.11(14) 8_565 2 ?
O3 Na2 Zn1 58.65(9) 3_565 2 ?
O2 Na2 Zn1 119.30(12) 7 2 ?
O2 Na2 Zn1 38.08(8) 2 2 ?
O1 Na2 Zn1 94.10(8) 9 2 ?
O1 Na2 Zn1 95.14(8) . 2 ?
F2 Na2 Zn1 38.31(4) . 7 ?
F2 Na2 Zn1 115.04(13) 2 7 ?
O3 Na2 Zn1 58.65(9) 8_565 7 ?
O3 Na2 Zn1 156.11(14) 3_565 7 ?
O2 Na2 Zn1 38.08(8) 7 7 ?
O2 Na2 Zn1 119.30(12) 2 7 ?
O1 Na2 Zn1 95.14(8) 9 7 ?
O1 Na2 Zn1 94.10(8) . 7 ?
Zn1 Na2 Zn1 143.84(12) 2 7 ?
F2 Na2 Zn1 114.31(13) . 9 ?
F2 Na2 Zn1 37.15(3) 2 9 ?
O3 Na2 Zn1 102.88(9) 8_565 9 ?
O3 Na2 Zn1 101.38(8) 3_565 9 ?
O2 Na2 Zn1 57.94(8) 7 9 ?
O2 Na2 Zn1 102.32(10) 2 9 ?
O1 Na2 Zn1 36.60(8) 9 9 ?
O1 Na2 Zn1 167.04(9) . 9 ?
Zn1 Na2 Zn1 71.93(3) 2 9 ?
Zn1 Na2 Zn1 96.02(5) 7 9 ?
F2 Na2 Zn1 37.15(3) . . ?
F2 Na2 Zn1 114.31(13) 2 . ?
O3 Na2 Zn1 101.38(8) 8_565 . ?
O3 Na2 Zn1 102.88(9) 3_565 . ?
O2 Na2 Zn1 102.33(10) 7 . ?
O2 Na2 Zn1 57.94(8) 2 . ?
O1 Na2 Zn1 167.04(9) 9 . ?
O1 Na2 Zn1 36.59(8) . . ?
Zn1 Na2 Zn1 96.02(5) 2 . ?
Zn1 Na2 Zn1 71.93(3) 7 . ?
Zn1 Na2 Zn1 141.36(12) 9 . ?
C3 O1 Zn1 119.7(3) . . ?
C3 O1 Na1 120.8(4) . 2 ?
Zn1 O1 Na1 103.07(17) . 2 ?
C3 O1 Na2 124.2(4) . . ?
Zn1 O1 Na2 87.97(15) . . ?
Na1 O1 Na2 94.03(13) 2 . ?
C1 O2 Zn1 118.0(2) . . ?
C1 O2 Na1 129.0(4) . . ?
Zn1 O2 Na1 98.73(16) . . ?
C1 O2 Na2 112.7(4) . 3 ?
Zn1 O2 Na2 87.50(12) . 3 ?
Na1 O2 Na2 102.32(15) . 3 ?
C2 O3 Zn1 114.6(2) . . ?
C2 O3 Na2 125.8(4) . 2_665 ?
Zn1 O3 Na2 112.33(16) . 2_665 ?
C2 O3 Na1 114.6(4) . 3_665 ?
Zn1 O3 Na1 84.27(13) . 3_665 ?
Na2 O3 Na1 95.30(13) 2_665 3_665 ?
Zn1 F1 Zn1 145.0(3) . 4 ?
Zn1 F1 Na1 101.50(14) . 3_665 ?
Zn1 F1 Na1 101.50(14) 4 3_665 ?
Zn1 F1 Na1 90.00(15) . . ?
Zn1 F1 Na1 89.99(15) 4 . ?
Na1 F1 Na1 138.5(3) 3_665 . ?
Zn1 F2 Zn1 144.3(3) 7 . ?
Zn1 F2 Na2 98.59(3) 7 3 ?
Zn1 F2 Na2 95.94(3) . 3 ?
Zn1 F2 Na2 95.94(3) 7 . ?
Zn1 F2 Na2 98.59(3) . . ?
Na2 F2 Na2 131.2(3) 3 . ?
O2 C1 O2 120.000(3) 3 2 ?
O2 C1 O2 120.001(3) 3 . ?
O2 C1 O2 119.999(3) 2 . ?
O3 C2 O3 120.000(2) 3_665 2_655 ?
O3 C2 O3 120.000(3) 3_665 . ?
O3 C2 O3 120.000(2) 2_655 . ?
O1 C3 O1 119.99(2) 3_565 . ?
O1 C3 O1 119.99(2) 3_565 2_665 ?
O1 C3 O1 119.98(2) . 2_665 ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.098


_exptl_crystal_recrystallization_method 'hydrothermal method'
_exptl_crystal_preparation       'Nonlinear optical'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1829039'
_audit_update_record             
;
2018-03-11 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        Na4Zn(CO3)3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            Na4Zn(CO3)3
_chemical_formula_weight         337.36

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.9792(19)
_cell_length_b                   15.730(6)
_cell_length_c                   10.343(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.876(7)
_cell_angle_gamma                90
_cell_volume                     809.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2513
_cell_measurement_theta_min      2.3584
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.769
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    3.288
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7983
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            6713
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1857
_reflns_number_gt                1611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1857
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0573
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.79858(5) 0.53357(2) 0.69276(2) 0.01432(9) Uani 1 1 d . . . . .
Na1 Na 0.27406(17) 0.37298(5) 0.61059(9) 0.0170(2) Uani 1 1 d . . . . .
Na2 Na 0.29866(19) 0.48309(6) 0.87236(9) 0.0208(2) Uani 1 1 d . . . . .
Na3 Na 1.23022(19) 0.23807(6) 0.84182(9) 0.0244(2) Uani 1 1 d . . . . .
Na4 Na 0.23606(18) 0.77885(6) 0.44094(11) 0.0277(2) Uani 1 1 d . . . . .
O1 O 0.1740(3) 0.52521(9) 0.64077(16) 0.0154(3) Uani 1 1 d . . . . .
O2 O 0.5321(3) 0.60137(9) 0.58979(15) 0.0160(3) Uani 1 1 d . . . . .
O3 O 0.6336(3) 0.42801(9) 0.73996(15) 0.0172(3) Uani 1 1 d . . . . .
O4 O 0.1213(3) 0.64471(10) 0.52751(17) 0.0200(4) Uani 1 1 d . . . . .
O5 O 1.0288(3) 0.37213(10) 0.80495(17) 0.0209(4) Uani 1 1 d . . . . .
O6 O 0.5330(3) 0.59829(10) 0.94394(16) 0.0202(4) Uani 1 1 d . . . . .
O7 O 0.7385(3) 0.72386(10) 0.93480(17) 0.0224(4) Uani 1 1 d . . . . .
O8 O 0.6668(3) 0.28999(10) 0.77931(19) 0.0285(4) Uani 1 1 d . . . . .
O9 O 0.9044(3) 0.61395(12) 0.83317(18) 0.0309(4) Uani 1 1 d . . . . .
C1 C 0.2709(4) 0.59160(13) 0.5854(2) 0.0122(4) Uani 1 1 d . . . . .
C2 C 0.7220(4) 0.64486(13) 0.9058(2) 0.0145(4) Uani 1 1 d . . . . .
C3 C 0.7794(4) 0.36175(13) 0.7763(2) 0.0137(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zn1 O3 1.9262(16) . ?
Zn1 O2 1.9725(16) . ?
Zn1 O1 1.9750(16) 1_655 ?
Zn1 O9 1.9771(18) . ?
Zn1 Na2 3.1332(13) 1_655 ?
Zn1 Na3 3.2390(15) 2_756 ?
Zn1 Na2 3.2774(13) . ?
Zn1 Na1 3.4674(15) 3_666 ?
Zn1 Na1 3.5931(12) 1_655 ?
Na1 O3 2.3462(19) . ?
Na1 O2 2.3645(19) 3_666 ?
Na1 O4 2.390(2) 3_566 ?
Na1 O7 2.392(2) 2_646 ?
Na1 O5 2.404(2) 1_455 ?
Na1 O1 2.4690(18) . ?
Na1 O8 2.869(2) . ?
Na1 C3 2.978(3) . ?
Na1 C3 3.076(2) 1_455 ?
Na1 Na2 3.2113(16) . ?
Na1 Na3 3.2130(15) 1_455 ?
Na1 Na3 3.2812(16) 4_465 ?
Na2 O6 2.2598(19) . ?
Na2 O5 2.2898(19) 1_455 ?
Na2 O3 2.3742(18) . ?
Na2 O6 2.407(2) 3_667 ?
Na2 O1 2.532(2) . ?
Na2 O9 2.859(2) 1_455 ?
Na2 C2 3.058(2) 3_667 ?
Na2 Na2 3.278(2) 3_667 ?
Na2 Na4 3.8270(19) 4_576 ?
Na3 O5 2.3580(19) . ?
Na3 O7 2.384(2) 3_767 ?
Na3 O8 2.439(2) 1_655 ?
Na3 O2 2.5378(19) 2_746 ?
Na3 O4 2.699(2) 2_646 ?
Na3 O9 2.723(2) 2_746 ?
Na3 O7 2.882(2) 2_746 ?
Na3 O8 2.962(2) . ?
Na3 C2 2.971(2) 2_746 ?
Na3 C3 3.021(2) . ?
Na4 O4 2.3733(19) . ?
Na4 O6 2.4326(19) 4_575 ?
Na4 O7 2.476(2) 4_475 ?
Na4 O7 2.506(2) 4_575 ?
Na4 O9 2.575(2) 4_475 ?
Na4 O8 2.590(2) 3_666 ?
Na4 C2 2.741(2) 4_575 ?
Na4 C2 2.834(2) 4_475 ?
Na4 O8 2.915(3) 2_656 ?
O1 C1 1.296(2) . ?
O2 C1 1.308(2) . ?
O3 C3 1.315(3) . ?
O4 C1 1.252(3) . ?
O5 C3 1.273(3) . ?
O6 C2 1.271(3) . ?
O7 C2 1.280(3) . ?
O8 C3 1.262(3) . ?
O9 C2 1.302(3) . ?

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
O3 Zn1 O2 108.61(7) . . ?
O3 Zn1 O1 115.66(6) . 1_655 ?
O2 Zn1 O1 120.61(6) . 1_655 ?
O3 Zn1 O9 117.80(8) . . ?
O2 Zn1 O9 101.42(8) . . ?
O1 Zn1 O9 91.24(7) 1_655 . ?
O3 Zn1 Na2 88.14(5) . 1_655 ?
O2 Zn1 Na2 161.84(5) . 1_655 ?
O1 Zn1 Na2 53.83(6) 1_655 1_655 ?
O9 Zn1 Na2 63.39(6) . 1_655 ?
O3 Zn1 Na3 150.11(5) . 2_756 ?
O2 Zn1 Na3 51.58(5) . 2_756 ?
O1 Zn1 Na3 94.21(4) 1_655 2_756 ?
O9 Zn1 Na3 56.95(7) . 2_756 ?
Na2 Zn1 Na3 110.28(3) 1_655 2_756 ?
O3 Zn1 Na2 45.72(5) . . ?
O2 Zn1 Na2 85.85(5) . . ?
O1 Zn1 Na2 153.41(5) 1_655 . ?
O9 Zn1 Na2 85.44(6) . . ?
Na2 Zn1 Na2 101.90(4) 1_655 . ?
Na3 Zn1 Na2 105.81(2) 2_756 . ?
O3 Zn1 Na1 124.64(5) . 3_666 ?
O2 Zn1 Na1 41.01(5) . 3_666 ?
O1 Zn1 Na1 80.74(5) 1_655 3_666 ?
O9 Zn1 Na1 113.92(7) . 3_666 ?
Na2 Zn1 Na1 133.45(3) 1_655 3_666 ?
Na3 Zn1 Na1 58.47(2) 2_756 3_666 ?
Na2 Zn1 Na1 124.60(3) . 3_666 ?
O3 Zn1 Na1 75.42(5) . 1_655 ?
O2 Zn1 Na1 133.30(5) . 1_655 ?
O1 Zn1 Na1 40.97(4) 1_655 1_655 ?
O9 Zn1 Na1 117.97(6) . 1_655 ?
Na2 Zn1 Na1 56.54(3) 1_655 1_655 ?
Na3 Zn1 Na1 134.28(3) 2_756 1_655 ?
Na2 Zn1 Na1 119.47(3) . 1_655 ?
Na1 Zn1 Na1 97.13(3) 3_666 1_655 ?
O3 Na1 O2 95.95(7) . 3_666 ?
O3 Na1 O4 165.01(6) . 3_566 ?
O2 Na1 O4 81.73(7) 3_666 3_566 ?
O3 Na1 O7 119.03(7) . 2_646 ?
O2 Na1 O7 90.17(6) 3_666 2_646 ?
O4 Na1 O7 75.88(6) 3_566 2_646 ?
O3 Na1 O5 85.99(7) . 1_455 ?
O2 Na1 O5 168.75(7) 3_666 1_455 ?
O4 Na1 O5 93.53(7) 3_566 1_455 ?
O7 Na1 O5 98.59(6) 2_646 1_455 ?
O3 Na1 O1 73.93(6) . . ?
O2 Na1 O1 92.25(6) 3_666 . ?
O4 Na1 O1 91.32(6) 3_566 . ?
O7 Na1 O1 166.49(7) 2_646 . ?
O5 Na1 O1 77.61(6) 1_455 . ?
O3 Na1 O8 48.98(6) . . ?
O2 Na1 O8 108.37(6) 3_666 . ?
O4 Na1 O8 145.74(6) 3_566 . ?
O7 Na1 O8 71.55(6) 2_646 . ?
O5 Na1 O8 81.26(6) 1_455 . ?
O1 Na1 O8 120.01(6) . . ?
O3 Na1 C3 25.19(5) . . ?
O2 Na1 C3 98.31(7) 3_666 . ?
O4 Na1 C3 169.76(6) 3_566 . ?
O7 Na1 C3 93.88(6) 2_646 . ?
O5 Na1 C3 88.18(7) 1_455 . ?
O1 Na1 C3 98.91(6) . . ?
O8 Na1 C3 24.83(5) . . ?
O3 Na1 C3 108.22(7) . 1_455 ?
O2 Na1 C3 150.68(7) 3_666 1_455 ?
O4 Na1 C3 70.60(7) 3_566 1_455 ?
O7 Na1 C3 92.26(6) 2_646 1_455 ?
O5 Na1 C3 22.93(6) 1_455 1_455 ?
O1 Na1 C3 79.21(6) . 1_455 ?
O8 Na1 C3 100.09(6) . 1_455 ?
C3 Na1 C3 110.66(8) . 1_455 ?
O3 Na1 Na2 47.50(4) . . ?
O2 Na1 Na2 130.32(5) 3_666 . ?
O4 Na1 Na2 124.21(5) 3_566 . ?
O7 Na1 Na2 133.93(6) 2_646 . ?
O5 Na1 Na2 45.36(5) 1_455 . ?
O1 Na1 Na2 50.93(5) . . ?
O8 Na1 Na2 74.73(5) . . ?
C3 Na1 Na2 63.34(5) . . ?
C3 Na1 Na2 63.82(5) 1_455 . ?
O3 Na1 Na3 84.12(5) . 1_455 ?
O2 Na1 Na3 144.21(5) 3_666 1_455 ?
O4 Na1 Na3 106.46(5) 3_566 1_455 ?
O7 Na1 Na3 59.76(5) 2_646 1_455 ?
O5 Na1 Na3 46.96(5) 1_455 1_455 ?
O1 Na1 Na3 121.66(5) . 1_455 ?
O8 Na1 Na3 46.87(4) . 1_455 ?
C3 Na1 Na3 67.62(5) . 1_455 ?
C3 Na1 Na3 57.38(5) 1_455 1_455 ?
Na2 Na1 Na3 74.33(4) . 1_455 ?
O3 Na1 Na3 134.11(5) . 4_465 ?
O2 Na1 Na3 50.28(5) 3_666 4_465 ?
O4 Na1 Na3 54.11(5) 3_566 4_465 ?
O7 Na1 Na3 46.51(5) 2_646 4_465 ?
O5 Na1 Na3 133.68(5) 1_455 4_465 ?
O1 Na1 Na3 128.18(5) . 4_465 ?
O8 Na1 Na3 106.71(5) . 4_465 ?
C3 Na1 Na3 118.33(5) . 4_465 ?
C3 Na1 Na3 114.87(5) 1_455 4_465 ?
Na2 Na1 Na3 178.32(4) . 4_465 ?
Na3 Na1 Na3 105.96(4) 1_455 4_465 ?
O6 Na2 O5 175.13(7) . 1_455 ?
O6 Na2 O3 96.63(7) . . ?
O5 Na2 O3 87.97(7) 1_455 . ?
O6 Na2 O6 90.81(7) . 3_667 ?
O5 Na2 O6 90.61(7) 1_455 3_667 ?
O3 Na2 O6 91.97(7) . 3_667 ?
O6 Na2 O1 101.43(6) . . ?
O5 Na2 O1 78.41(6) 1_455 . ?
O3 Na2 O1 72.29(6) . . ?
O6 Na2 O1 160.93(7) 3_667 . ?
O6 Na2 O9 78.97(7) . 1_455 ?
O5 Na2 O9 96.74(7) 1_455 1_455 ?
O3 Na2 O9 132.70(7) . 1_455 ?
O6 Na2 O9 134.77(7) 3_667 1_455 ?
O1 Na2 O9 62.84(5) . 1_455 ?
O6 Na2 C2 108.56(7) . 3_667 ?
O5 Na2 C2 71.66(7) 1_455 3_667 ?
O3 Na2 C2 104.10(6) . 3_667 ?
O6 Na2 C2 23.21(5) 3_667 3_667 ?
O1 Na2 C2 150.01(7) . 3_667 ?
O9 Na2 C2 122.11(6) 1_455 3_667 ?
O6 Na2 Zn1 111.90(6) . 1_455 ?
O5 Na2 Zn1 64.91(5) 1_455 1_455 ?
O3 Na2 Zn1 108.11(6) . 1_455 ?
O6 Na2 Zn1 146.91(5) 3_667 1_455 ?
O1 Na2 Zn1 39.02(4) . 1_455 ?
O9 Na2 Zn1 38.18(4) 1_455 1_455 ?
C2 Na2 Zn1 123.78(5) 3_667 1_455 ?
O6 Na2 Na1 134.91(6) . . ?
O5 Na2 Na1 48.33(5) 1_455 . ?
O3 Na2 Na1 46.77(5) . . ?
O6 Na2 Na1 112.07(6) 3_667 . ?
O1 Na2 Na1 49.19(5) . . ?
O9 Na2 Na1 105.78(5) 1_455 . ?
C2 Na2 Na1 106.04(6) 3_667 . ?
Zn1 Na2 Na1 68.98(3) 1_455 . ?
O6 Na2 Zn1 66.24(5) . . ?
O5 Na2 Zn1 117.57(6) 1_455 . ?
O3 Na2 Zn1 35.51(4) . . ?
O6 Na2 Zn1 109.39(5) 3_667 . ?
O1 Na2 Zn1 63.75(4) . . ?
O9 Na2 Zn1 106.31(5) 1_455 . ?
C2 Na2 Zn1 129.78(5) 3_667 . ?
Zn1 Na2 Zn1 101.90(4) 1_455 . ?
Na1 Na2 Zn1 69.56(3) . . ?
O6 Na2 Na2 47.23(5) . 3_667 ?
O5 Na2 Na2 134.01(7) 1_455 3_667 ?
O3 Na2 Na2 96.02(6) . 3_667 ?
O6 Na2 Na2 43.58(5) 3_667 3_667 ?
O1 Na2 Na2 146.16(6) . 3_667 ?
O9 Na2 Na2 112.66(6) 1_455 3_667 ?
C2 Na2 Na2 62.91(5) 3_667 3_667 ?
Zn1 Na2 Na2 150.73(5) 1_455 3_667 ?
Na1 Na2 Na2 139.69(5) . 3_667 ?
Zn1 Na2 Na2 88.05(5) . 3_667 ?
O6 Na2 Na4 36.88(5) . 4_576 ?
O5 Na2 Na4 138.62(6) 1_455 4_576 ?
O3 Na2 Na4 122.01(5) . 4_576 ?
O6 Na2 Na4 113.74(5) 3_667 4_576 ?
O1 Na2 Na4 84.31(5) . 4_576 ?
O9 Na2 Na4 42.28(4) 1_455 4_576 ?
C2 Na2 Na4 119.93(6) 3_667 4_576 ?
Zn1 Na2 Na4 78.01(3) 1_455 4_576 ?
Na1 Na2 Na4 133.16(4) . 4_576 ?
Zn1 Na2 Na4 86.52(3) . 4_576 ?
Na2 Na2 Na4 75.17(4) 3_667 4_576 ?
O5 Na3 O7 86.48(7) . 3_767 ?
O5 Na3 O8 92.00(7) . 1_655 ?
O7 Na3 O8 99.03(7) 3_767 1_655 ?
O5 Na3 O2 172.50(7) . 2_746 ?
O7 Na3 O2 86.32(6) 3_767 2_746 ?
O8 Na3 O2 87.04(6) 1_655 2_746 ?
O5 Na3 O4 106.64(7) . 2_646 ?
O7 Na3 O4 70.36(6) 3_767 2_646 ?
O8 Na3 O4 157.49(7) 1_655 2_646 ?
O2 Na3 O4 72.81(6) 2_746 2_646 ?
O5 Na3 O9 116.44(7) . 2_746 ?
O7 Na3 O9 145.70(7) 3_767 2_746 ?
O8 Na3 O9 104.88(7) 1_655 2_746 ?
O2 Na3 O9 70.95(6) 2_746 2_746 ?
O4 Na3 O9 78.38(6) 2_646 2_746 ?
O5 Na3 O7 87.28(6) . 2_746 ?
O7 Na3 O7 167.78(6) 3_767 2_746 ?
O8 Na3 O7 70.70(6) 1_655 2_746 ?
O2 Na3 O7 99.40(6) 2_746 2_746 ?
O4 Na3 O7 121.58(6) 2_646 2_746 ?
O9 Na3 O7 46.23(5) 2_746 2_746 ?
O5 Na3 O8 47.75(5) . . ?
O7 Na3 O8 99.06(6) 3_767 . ?
O8 Na3 O8 134.15(8) 1_655 . ?
O2 Na3 O8 135.87(6) 2_746 . ?
O4 Na3 O8 68.19(6) 2_646 . ?
O9 Na3 O8 81.59(6) 2_746 . ?
O7 Na3 O8 84.41(6) 2_746 . ?
O5 Na3 C2 110.71(7) . 2_746 ?
O7 Na3 C2 162.77(7) 3_767 2_746 ?
O8 Na3 C2 79.97(7) 1_655 2_746 ?
O2 Na3 C2 76.46(6) 2_746 2_746 ?
O4 Na3 C2 104.19(7) 2_646 2_746 ?
O9 Na3 C2 25.96(5) 2_746 2_746 ?
O7 Na3 C2 25.21(5) 2_746 2_746 ?
O8 Na3 C2 93.66(6) . 2_746 ?
O5 Na3 C3 23.47(6) . . ?
O7 Na3 C3 93.85(6) 3_767 . ?
O8 Na3 C3 112.75(7) 1_655 . ?
O2 Na3 C3 159.86(7) 2_746 . ?
O4 Na3 C3 88.25(6) 2_646 . ?
O9 Na3 C3 99.06(7) 2_746 . ?
O7 Na3 C3 84.49(6) 2_746 . ?
O8 Na3 C3 24.32(5) . . ?
C2 Na3 C3 102.43(7) 2_746 . ?
O5 Na3 Na1 48.17(5) . 1_655 ?
O7 Na3 Na1 123.49(6) 3_767 1_655 ?
O8 Na3 Na1 59.12(5) 1_655 1_655 ?
O2 Na3 Na1 135.97(5) 2_746 1_655 ?
O4 Na3 Na1 143.33(5) 2_646 1_655 ?
O9 Na3 Na1 90.14(6) 2_746 1_655 ?
O7 Na3 Na1 45.82(4) 2_746 1_655 ?
O8 Na3 Na1 75.78(4) . 1_655 ?
C2 Na3 Na1 70.91(6) 2_746 1_655 ?
C3 Na3 Na1 59.02(5) . 1_655 ?
O5 Na3 Zn1 148.68(6) . 2_746 ?
O7 Na3 Zn1 110.91(5) 3_767 2_746 ?
O8 Na3 Zn1 109.78(5) 1_655 2_746 ?
O2 Na3 Zn1 37.51(4) 2_746 2_746 ?
O4 Na3 Zn1 59.25(4) 2_646 2_746 ?
O9 Na3 Zn1 37.49(4) 2_746 2_746 ?
O7 Na3 Zn1 79.49(4) 2_746 2_746 ?
O8 Na3 Zn1 102.33(4) . 2_746 ?
C2 Na3 Zn1 54.53(5) 2_746 2_746 ?
C3 Na3 Zn1 125.91(5) . 2_746 ?
Na1 Na3 Zn1 125.31(4) 1_655 2_746 ?
O4 Na4 O6 149.23(7) . 4_575 ?
O4 Na4 O7 74.62(6) . 4_475 ?
O6 Na4 O7 128.38(6) 4_575 4_475 ?
O4 Na4 O7 104.71(6) . 4_575 ?
O6 Na4 O7 53.63(6) 4_575 4_575 ?
O7 Na4 O7 176.48(9) 4_475 4_575 ?
O4 Na4 O9 125.76(7) . 4_475 ?
O6 Na4 O9 82.04(7) 4_575 4_475 ?
O7 Na4 O9 51.74(6) 4_475 4_475 ?
O7 Na4 O9 128.29(7) 4_575 4_475 ?
O4 Na4 O8 91.10(7) . 3_666 ?
O6 Na4 O8 101.72(6) 4_575 3_666 ?
O7 Na4 O8 101.60(7) 4_475 3_666 ?
O7 Na4 O8 74.92(6) 4_575 3_666 ?
O9 Na4 O8 92.13(7) 4_475 3_666 ?
O4 Na4 C2 132.07(7) . 4_575 ?
O6 Na4 C2 27.62(6) 4_575 4_575 ?
O7 Na4 C2 153.26(7) 4_475 4_575 ?
O7 Na4 C2 27.78(6) 4_575 4_575 ?
O9 Na4 C2 101.96(7) 4_475 4_575 ?
O8 Na4 C2 82.03(7) 3_666 4_575 ?
O4 Na4 C2 101.06(7) . 4_475 ?
O6 Na4 C2 102.10(7) 4_575 4_475 ?
O7 Na4 C2 26.83(6) 4_475 4_475 ?
O7 Na4 C2 154.20(7) 4_575 4_475 ?
O9 Na4 C2 27.31(6) 4_475 4_475 ?
O8 Na4 C2 105.77(7) 3_666 4_475 ?
C2 Na4 C2 126.53(9) 4_575 4_475 ?
O4 Na4 O8 73.14(6) . 2_656 ?
O6 Na4 O8 82.48(6) 4_575 2_656 ?
O7 Na4 O8 98.20(6) 4_475 2_656 ?
O7 Na4 O8 84.84(6) 4_575 2_656 ?
O9 Na4 O8 117.47(7) 4_475 2_656 ?
O8 Na4 O8 150.38(7) 3_666 2_656 ?
C2 Na4 O8 90.09(6) 4_575 2_656 ?
C2 Na4 O8 101.87(6) 4_475 2_656 ?
O4 Na4 Na3 52.60(5) . 2_656 ?
O6 Na4 Na3 125.52(6) 4_575 2_656 ?
O7 Na4 Na3 44.95(5) 4_475 2_656 ?
O7 Na4 Na3 137.32(6) 4_575 2_656 ?
O9 Na4 Na3 87.99(5) 4_475 2_656 ?
O8 Na4 Na3 132.20(5) 3_666 2_656 ?
C2 Na4 Na3 144.42(6) 4_575 2_656 ?
C2 Na4 Na3 61.21(5) 4_475 2_656 ?
O8 Na4 Na3 55.64(5) 2_656 2_656 ?
O4 Na4 Na3 77.37(5) . 2_756 ?
O6 Na4 Na3 72.05(5) 4_575 2_756 ?
O7 Na4 Na3 138.59(6) 4_475 2_756 ?
O7 Na4 Na3 43.67(5) 4_575 2_756 ?
O9 Na4 Na3 149.25(6) 4_475 2_756 ?
O8 Na4 Na3 108.85(6) 3_666 2_756 ?
C2 Na4 Na3 60.79(6) 4_575 2_756 ?
C2 Na4 Na3 145.36(6) 4_475 2_756 ?
O8 Na4 Na3 44.05(4) 2_656 2_756 ?
Na3 Na4 Na3 93.68(5) 2_656 2_756 ?
O4 Na4 Na1 68.34(5) . 3_666 ?
O6 Na4 Na1 96.73(6) 4_575 3_666 ?
O7 Na4 Na1 133.93(5) 4_475 3_666 ?
O7 Na4 Na1 43.52(4) 4_575 3_666 ?
O9 Na4 Na1 145.48(6) 4_475 3_666 ?
O8 Na4 Na1 54.12(5) 3_666 3_666 ?
C2 Na4 Na1 69.48(6) 4_575 3_666 ?
C2 Na4 Na1 155.25(6) 4_475 3_666 ?
O8 Na4 Na1 96.36(5) 2_656 3_666 ?
Na3 Na4 Na1 118.92(4) 2_656 3_666 ?
Na3 Na4 Na1 56.55(3) 2_756 3_666 ?
C1 O1 Zn1 116.45(13) . 1_455 ?
C1 O1 Na1 130.06(13) . . ?
Zn1 O1 Na1 107.39(6) 1_455 . ?
C1 O1 Na2 123.35(14) . . ?
Zn1 O1 Na2 87.15(6) 1_455 . ?
Na1 O1 Na2 79.88(5) . . ?
C1 O2 Zn1 126.57(13) . . ?
C1 O2 Na1 116.01(13) . 3_666 ?
Zn1 O2 Na1 105.81(7) . 3_666 ?
C1 O2 Na3 123.93(13) . 2_756 ?
Zn1 O2 Na3 90.91(7) . 2_756 ?
Na1 O2 Na3 83.95(6) 3_666 2_756 ?
C3 O3 Zn1 121.31(13) . . ?
C3 O3 Na1 105.39(13) . . ?
Zn1 O3 Na1 119.76(8) . . ?
C3 O3 Na2 121.21(13) . . ?
Zn1 O3 Na2 98.77(7) . . ?
Na1 O3 Na2 85.73(6) . . ?
C1 O4 Na4 128.69(14) . . ?
C1 O4 Na1 131.37(14) . 3_566 ?
Na4 O4 Na1 94.86(7) . 3_566 ?
C1 O4 Na3 120.60(14) . 2_656 ?
Na4 O4 Na3 83.09(6) . 2_656 ?
Na1 O4 Na3 80.05(6) 3_566 2_656 ?
C3 O5 Na2 136.00(14) . 1_655 ?
C3 O5 Na3 108.96(13) . . ?
Na2 O5 Na3 113.22(8) 1_655 . ?
C3 O5 Na1 109.69(14) . 1_655 ?
Na2 O5 Na1 86.31(6) 1_655 1_655 ?
Na3 O5 Na1 84.87(6) . 1_655 ?
C2 O6 Na2 137.64(15) . . ?
C2 O6 Na2 108.52(14) . 3_667 ?
Na2 O6 Na2 89.19(7) . 3_667 ?
C2 O6 Na4 89.83(13) . 4_576 ?
Na2 O6 Na4 109.23(8) . 4_576 ?
Na2 O6 Na4 128.32(8) 3_667 4_576 ?
C2 O7 Na3 118.10(14) . 3_767 ?
C2 O7 Na1 154.85(16) . 2_656 ?
Na3 O7 Na1 86.77(6) 3_767 2_656 ?
C2 O7 Na4 92.37(13) . 4_676 ?
Na3 O7 Na4 87.87(6) 3_767 4_676 ?
Na1 O7 Na4 92.18(6) 2_656 4_676 ?
C2 O7 Na4 86.40(13) . 4_576 ?
Na3 O7 Na4 89.80(7) 3_767 4_576 ?
Na1 O7 Na4 90.31(6) 2_656 4_576 ?
Na4 O7 Na4 176.48(9) 4_676 4_576 ?
C2 O7 Na3 81.30(13) . 2_756 ?
Na3 O7 Na3 159.79(7) 3_767 2_756 ?
Na1 O7 Na3 74.41(5) 2_656 2_756 ?
Na4 O7 Na3 85.58(6) 4_676 2_756 ?
Na4 O7 Na3 97.49(6) 4_576 2_756 ?
C3 O8 Na3 135.18(15) . 1_455 ?
C3 O8 Na4 104.46(14) . 3_666 ?
Na3 O8 Na4 107.54(7) 1_455 3_666 ?
C3 O8 Na1 82.44(14) . . ?
Na3 O8 Na1 74.00(6) 1_455 . ?
Na4 O8 Na1 78.87(6) 3_666 . ?
C3 O8 Na4 91.49(14) . 2_646 ?
Na3 O8 Na4 79.78(6) 1_455 2_646 ?
Na4 O8 Na4 144.98(7) 3_666 2_646 ?
Na1 O8 Na4 134.85(7) . 2_646 ?
C3 O8 Na3 80.47(13) . . ?
Na3 O8 Na3 134.15(8) 1_455 . ?
Na4 O8 Na3 81.95(6) 3_666 . ?
Na1 O8 Na3 150.16(7) . . ?
Na4 O8 Na3 70.03(5) 2_646 . ?
C2 O9 Zn1 119.68(15) . . ?
C2 O9 Na4 87.50(13) . 4_676 ?
Zn1 O9 Na4 151.45(9) . 4_676 ?
C2 O9 Na3 87.73(14) . 2_756 ?
Zn1 O9 Na3 85.56(8) . 2_756 ?
Na4 O9 Na3 87.09(7) 4_676 2_756 ?
C2 O9 Na2 132.92(16) . 1_655 ?
Zn1 O9 Na2 78.43(6) . 1_655 ?
Na4 O9 Na2 89.38(7) 4_676 1_655 ?
Na3 O9 Na2 139.00(7) 2_756 1_655 ?
O4 C1 O1 121.54(18) . . ?
O4 C1 O2 120.33(18) . . ?
O1 C1 O2 118.12(19) . . ?
O6 C2 O7 121.8(2) . . ?
O6 C2 O9 120.8(2) . . ?
O7 C2 O9 117.36(19) . . ?
O6 C2 Na4 62.55(12) . 4_576 ?
O7 C2 Na4 65.82(12) . 4_576 ?
O9 C2 Na4 152.38(17) . 4_576 ?
O6 C2 Na4 151.95(16) . 4_676 ?
O7 C2 Na4 60.80(11) . 4_676 ?
O9 C2 Na4 65.19(12) . 4_676 ?
Na4 C2 Na4 126.53(9) 4_576 4_676 ?
O6 C2 Na3 130.12(15) . 2_756 ?
O7 C2 Na3 73.49(12) . 2_756 ?
O9 C2 Na3 66.32(13) . 2_756 ?
Na4 C2 Na3 90.43(7) 4_576 2_756 ?
Na4 C2 Na3 77.92(6) 4_676 2_756 ?
O6 C2 Na2 48.27(11) . 3_667 ?
O7 C2 Na2 117.87(15) . 3_667 ?
O9 C2 Na2 103.77(15) . 3_667 ?
Na4 C2 Na2 97.21(7) 4_576 3_667 ?
Na4 C2 Na2 104.29(7) 4_676 3_667 ?
Na3 C2 Na2 168.19(8) 2_756 3_667 ?
O8 C3 O5 122.6(2) . . ?
O8 C3 O3 118.5(2) . . ?
O5 C3 O3 118.90(19) . . ?
O8 C3 Na1 72.73(13) . . ?
O5 C3 Na1 155.88(15) . . ?
O3 C3 Na1 49.42(10) . . ?
O8 C3 Na3 75.21(13) . . ?
O5 C3 Na3 47.57(10) . . ?
O3 C3 Na3 165.52(14) . . ?
Na1 C3 Na3 139.81(8) . . ?
O8 C3 Na1 115.75(14) . 1_655 ?
O5 C3 Na1 47.38(11) . 1_655 ?
O3 C3 Na1 103.95(13) . 1_655 ?
Na1 C3 Na1 110.66(8) . 1_655 ?
Na3 C3 Na1 63.60(5) . 1_655 ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.094


_exptl_crystal_recrystallization_method 'hydrothermal method'
_chemical_properties_physical    Hygroscopic
