# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_I
_audit_block_doi                 10.5517/cc14f8sm
_database_code_depnum_ccdc_archive 'CCDC 1055450'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1107/S2056989015012001 2015

_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;

# publcif _publ_body_element loop end
_publcif_datablock.id            {786aed85-31d4-430a-975e-6a1e97aea001}

_audit_creation_date             2015-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_iucr_compatibility_tag          ACTA95

_chemical_name_systematic        
;
[(phenyl-1,3,5-tricarboxylate)tetraaquasodium(I)zinc(II)]
 sesquihydrate
;

_chemical_name_common            ?

_chemical_formula_moiety         'C9 H11 Na O10 Zn, 1.5(H2 O)'
_chemical_formula_sum            'C9 H14 Na O11.50 Zn'
_chemical_formula_weight         394.56
_chemical_melting_point          ?

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

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0980(11)
_cell_length_b                   9.8000(16)
_cell_length_c                   11.2043(17)
_cell_angle_alpha                66.923(2)
_cell_angle_beta                 73.598(2)
_cell_angle_gamma                84.720(3)
_cell_volume                     687.68(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1047
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.9633
_exptl_absorpt_correction_T_min  0.9117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS;Bruker,2009)
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ' not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.1123
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7585
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.044
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2567
_reflns_number_total             4331
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT PLUS (Bruker, 2009)'
_computing_data_collection       'APEX DUO (Bruker, 2009)'
_computing_data_reduction        'SAINT PLUS'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0356P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          
;
olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O11(0.5) H11A(0.5) H11B(0.5)
3.a Riding coordinates:
 O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B), O12(H12A,H12B)
3.b Free rotating group:
 O11(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.69252(6) 1.17043(4) 0.17723(4) 0.02302(13) Uani 1 1 d . . . . .
Na1 Na 0.5000 1.0000 0.0000 0.0322(5) Uani 1 2 d S T P . .
Na2 Na 0.5000 0.0000 0.5000 0.0319(5) Uani 1 2 d S T P . .
C1 C 0.7424(5) 0.7068(3) 0.3327(3) 0.0184(7) Uani 1 1 d . . . . .
C2 C 0.7376(5) 0.5950(3) 0.2865(3) 0.0186(7) Uani 1 1 d . . . . .
H2 H 0.7312 0.6192 0.1988 0.022 Uiso 1 1 calc R . . . .
C3 C 0.7423(5) 0.4476(3) 0.3710(3) 0.0188(7) Uani 1 1 d . . . . .
C4 C 0.7512(5) 0.4130(4) 0.5013(3) 0.0207(7) Uani 1 1 d . . . . .
H4 H 0.7529 0.3140 0.5581 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7576(5) 0.5231(4) 0.5492(3) 0.0211(7) Uani 1 1 d . . . . .
C6 C 0.7566(5) 0.6703(4) 0.4623(3) 0.0204(7) Uani 1 1 d . . . . .
H6 H 0.7657 0.7455 0.4917 0.024 Uiso 1 1 calc R . . . .
C7 C 0.7273(5) 0.8667(4) 0.2423(3) 0.0204(7) Uani 1 1 d . . . . .
C8 C 0.7345(5) 0.3229(4) 0.3272(3) 0.0206(7) Uani 1 1 d . . . . .
C9 C 0.7632(5) 0.4837(5) 0.6923(4) 0.0291(8) Uani 1 1 d . . . . .
O1 O 0.7044(4) 0.9607(3) 0.2967(3) 0.0371(7) Uani 1 1 d . . . . .
O2 O 0.7376(4) 0.8999(3) 0.1217(3) 0.0341(6) Uani 1 1 d . . . . .
O3 O 0.7335(4) 0.1931(3) 0.4071(3) 0.0325(6) Uani 1 1 d . . . . .
O4 O 0.7242(4) 0.3558(3) 0.2063(2) 0.0268(6) Uani 1 1 d . . . . .
O5 O 0.7596(4) 0.3477(4) 0.7661(3) 0.0467(8) Uani 1 1 d . . . . .
O6 O 0.7682(4) 0.5863(4) 0.7316(3) 0.0479(8) Uani 1 1 d . . . . .
O7 O 0.5762(4) 1.2363(3) 0.0195(2) 0.0292(6) Uani 1 1 d . . . . .
H7A H 0.6483 1.2811 -0.0557 0.044 Uiso 1 1 d R . . . .
H7B H 0.4703 1.2778 0.0249 0.044 Uiso 1 1 d R . . . .
O8 O 0.3875(4) 1.1497(3) 0.3061(3) 0.0396(7) Uani 1 1 d . . . . .
H8A H 0.3040 1.0995 0.3031 0.059 Uiso 1 1 d R . . . .
H8B H 0.3305 1.2022 0.3464 0.059 Uiso 1 1 d R . . . .
O9 O 0.9800(4) 1.1943(3) 0.0630(3) 0.0382(7) Uani 1 1 d . . . . .
H9A H 1.0364 1.2580 0.0713 0.057 Uiso 1 1 d R . . . .
H9B H 1.0536 1.1721 0.0026 0.057 Uiso 1 1 d R . . . .
O10 O 0.2322(5) 0.9423(4) 0.2021(4) 0.0790(13) Uani 1 1 d . . . . .
H10A H 0.1808 0.8593 0.2402 0.119 Uiso 1 1 d R . . . .
H10B H 0.1445 1.0027 0.1899 0.119 Uiso 1 1 d R . . . .
O11 O 0.0497(9) 0.9938(8) 0.4107(6) 0.0482(16) Uani 0.5 1 d . . . A -1
H11A H -0.0558 1.0390 0.3993 0.072 Uiso 0.5 1 d G . . A -1
H11B H 0.0429 0.9553 0.4942 0.072 Uiso 0.5 1 d G . . A -1
O12 O 0.7580(4) 0.6003(3) 0.9650(2) 0.0294(6) Uani 1 1 d . . . . .
H12A H 0.7717 0.5773 0.9002 0.044 Uiso 1 1 d R . . . .
H12B H 0.7499 0.5234 1.0318 0.044 Uiso 1 1 d R . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Na1 3.6267(5) . ?
Zn1 Na2 3.2603(6) 1_565 ?
Zn1 O1 1.975(2) . ?
Zn1 O4 2.009(2) 1_565 ?
Zn1 O7 2.013(2) . ?
Zn1 O8 2.214(3) . ?
Zn1 O9 2.058(3) . ?
Na1 Zn1 3.6267(5) 2_675 ?
Na1 O2 2.369(3) . ?
Na1 O2 2.369(3) 2_675 ?
Na1 O7 2.529(3) . ?
Na1 O7 2.529(3) 2_675 ?
Na1 O10 2.413(3) . ?
Na1 O10 2.413(3) 2_675 ?
Na2 Zn1 3.2603(6) 2_666 ?
Na2 Zn1 3.2603(6) 1_545 ?
Na2 O1 2.482(2) 1_545 ?
Na2 O1 2.482(2) 2_666 ?
Na2 O3 2.339(3) . ?
Na2 O3 2.339(3) 2_656 ?
Na2 O8 2.403(3) 2_666 ?
Na2 O8 2.403(3) 1_545 ?
C1 C2 1.389(4) . ?
C1 C6 1.384(4) . ?
C1 C7 1.509(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(4) . ?
C3 C4 1.382(4) . ?
C3 C8 1.495(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(5) . ?
C5 C6 1.390(4) . ?
C5 C9 1.506(5) . ?
C6 H6 0.9300 . ?
C7 O1 1.267(4) . ?
C7 O2 1.242(4) . ?
C8 O3 1.235(4) . ?
C8 O4 1.286(4) . ?
C9 O5 1.262(5) . ?
C9 O6 1.252(5) . ?
O1 Na2 2.482(2) 1_565 ?
O4 Zn1 2.009(2) 1_545 ?
O7 H7A 0.8201 . ?
O7 H7B 0.8201 . ?
O8 Na2 2.403(3) 1_565 ?
O8 H8A 0.8200 . ?
O8 H8B 0.8201 . ?
O9 H9A 0.8199 . ?
O9 H9B 0.8200 . ?
O10 H10A 0.8200 . ?
O10 H10B 0.8200 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8500 . ?
O12 H12A 0.8203 . ?
O12 H12B 0.8200 . ?

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
Na2 Zn1 Na1 108.751(15) 1_565 . ?
O1 Zn1 Na1 81.47(8) . . ?
O1 Zn1 Na2 49.45(7) . 1_565 ?
O1 Zn1 O4 129.50(11) . 1_565 ?
O1 Zn1 O7 123.49(11) . . ?
O1 Zn1 O8 83.14(11) . . ?
O1 Zn1 O9 97.22(11) . . ?
O4 Zn1 Na1 147.26(7) 1_565 . ?
O4 Zn1 Na2 89.66(7) 1_565 1_565 ?
O4 Zn1 O7 105.44(10) 1_565 . ?
O4 Zn1 O8 88.15(11) 1_565 . ?
O4 Zn1 O9 89.49(10) 1_565 . ?
O7 Zn1 Na1 42.24(7) . . ?
O7 Zn1 Na2 131.91(7) . 1_565 ?
O7 Zn1 O8 86.91(10) . . ?
O7 Zn1 O9 95.17(11) . . ?
O8 Zn1 Na1 85.30(7) . . ?
O8 Zn1 Na2 47.48(7) . 1_565 ?
O9 Zn1 Na1 97.50(8) . . ?
O9 Zn1 Na2 131.02(8) . 1_565 ?
O9 Zn1 O8 177.20(11) . . ?
Zn1 Na1 Zn1 180.0 . 2_675 ?
O2 Na1 Zn1 53.49(6) . . ?
O2 Na1 Zn1 53.49(6) 2_675 2_675 ?
O2 Na1 Zn1 126.51(6) 2_675 . ?
O2 Na1 Zn1 126.51(6) . 2_675 ?
O2 Na1 O2 180.0 2_675 . ?
O2 Na1 O7 83.14(8) 2_675 2_675 ?
O2 Na1 O7 83.14(8) . . ?
O2 Na1 O7 96.86(8) 2_675 . ?
O2 Na1 O7 96.86(8) . 2_675 ?
O2 Na1 O10 86.91(11) . 2_675 ?
O2 Na1 O10 93.09(11) 2_675 2_675 ?
O2 Na1 O10 86.91(11) 2_675 . ?
O2 Na1 O10 93.09(11) . . ?
O7 Na1 Zn1 147.65(5) 2_675 . ?
O7 Na1 Zn1 32.36(5) . . ?
O7 Na1 Zn1 32.35(5) 2_675 2_675 ?
O7 Na1 Zn1 147.64(5) . 2_675 ?
O7 Na1 O7 180.0 2_675 . ?
O10 Na1 Zn1 99.48(11) 2_675 . ?
O10 Na1 Zn1 99.48(11) . 2_675 ?
O10 Na1 Zn1 80.52(11) . . ?
O10 Na1 Zn1 80.52(11) 2_675 2_675 ?
O10 Na1 O7 89.62(12) . 2_675 ?
O10 Na1 O7 90.38(12) . . ?
O10 Na1 O7 90.38(12) 2_675 2_675 ?
O10 Na1 O7 89.62(12) 2_675 . ?
O10 Na1 O10 180.0 2_675 . ?
Zn1 Na2 Zn1 180.0 2_666 1_545 ?
O1 Na2 Zn1 142.80(5) 2_666 1_545 ?
O1 Na2 Zn1 37.20(5) 1_545 1_545 ?
O1 Na2 Zn1 142.80(5) 1_545 2_666 ?
O1 Na2 Zn1 37.20(5) 2_666 2_666 ?
O1 Na2 O1 180.0 1_545 2_666 ?
O3 Na2 Zn1 123.65(7) 2_656 1_545 ?
O3 Na2 Zn1 56.35(7) . 1_545 ?
O3 Na2 Zn1 56.35(7) 2_656 2_666 ?
O3 Na2 Zn1 123.65(7) . 2_666 ?
O3 Na2 O1 102.11(9) . 2_666 ?
O3 Na2 O1 77.89(9) . 1_545 ?
O3 Na2 O1 77.89(9) 2_656 2_666 ?
O3 Na2 O1 102.11(9) 2_656 1_545 ?
O3 Na2 O3 180.0 . 2_656 ?
O3 Na2 O8 98.25(9) 2_656 1_545 ?
O3 Na2 O8 81.75(9) 2_656 2_666 ?
O3 Na2 O8 98.25(9) . 2_666 ?
O3 Na2 O8 81.75(9) . 1_545 ?
O8 Na2 Zn1 137.24(6) 2_666 1_545 ?
O8 Na2 Zn1 137.24(6) 1_545 2_666 ?
O8 Na2 Zn1 42.76(6) 2_666 2_666 ?
O8 Na2 Zn1 42.76(6) 1_545 1_545 ?
O8 Na2 O1 69.50(9) 2_666 2_666 ?
O8 Na2 O1 110.50(9) 2_666 1_545 ?
O8 Na2 O1 69.50(9) 1_545 1_545 ?
O8 Na2 O1 110.50(9) 1_545 2_666 ?
O8 Na2 O8 180.0 2_666 1_545 ?
C2 C1 C7 119.8(3) . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 C7 120.6(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C8 122.3(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 C8 118.2(3) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C9 120.8(3) . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 C9 120.8(3) . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 C1 116.3(3) . . ?
O2 C7 C1 120.1(3) . . ?
O2 C7 O1 123.6(3) . . ?
O3 C8 C3 120.1(3) . . ?
O3 C8 O4 122.0(3) . . ?
O4 C8 C3 117.9(3) . . ?
O5 C9 C5 117.2(4) . . ?
O6 C9 C5 118.8(4) . . ?
O6 C9 O5 124.0(4) . . ?
Zn1 O1 Na2 93.35(9) . 1_565 ?
C7 O1 Zn1 116.3(2) . . ?
C7 O1 Na2 140.1(2) . 1_565 ?
C7 O2 Na1 130.6(2) . . ?
C8 O3 Na2 132.2(2) . . ?
C8 O4 Zn1 110.2(2) . 1_545 ?
Zn1 O7 Na1 105.40(10) . . ?
Zn1 O7 H7A 117.9 . . ?
Zn1 O7 H7B 118.8 . . ?
Na1 O7 H7A 101.6 . . ?
Na1 O7 H7B 102.9 . . ?
H7A O7 H7B 107.7 . . ?
Zn1 O8 Na2 89.76(9) . 1_565 ?
Zn1 O8 H8A 121.4 . . ?
Zn1 O8 H8B 129.0 . . ?
Na2 O8 H8A 106.3 1_565 . ?
Na2 O8 H8B 89.2 1_565 . ?
H8A O8 H8B 107.7 . . ?
Zn1 O9 H9A 109.9 . . ?
Zn1 O9 H9B 141.4 . . ?
H9A O9 H9B 107.7 . . ?
Na1 O10 H10A 120.4 . . ?
Na1 O10 H10B 110.7 . . ?
H10A O10 H10B 107.7 . . ?
H11A O11 H11B 109.5 . . ?
H12A O12 H12B 107.7 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.2(5) . . . . ?
C1 C2 C3 C8 179.1(3) . . . . ?
C1 C7 O1 Zn1 178.2(2) . . . . ?
C1 C7 O1 Na2 -48.0(5) . . . 1_565 ?
C1 C7 O2 Na1 114.6(3) . . . . ?
C2 C1 C6 C5 -2.8(5) . . . . ?
C2 C1 C7 O1 170.3(3) . . . . ?
C2 C1 C7 O2 -9.9(5) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C2 C3 C8 O3 -178.0(3) . . . . ?
C2 C3 C8 O4 0.4(5) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C3 C4 C5 C9 178.8(3) . . . . ?
C3 C8 O3 Na2 116.2(3) . . . . ?
C3 C8 O4 Zn1 -175.2(2) . . . 1_545 ?
C4 C3 C8 O3 0.9(5) . . . . ?
C4 C3 C8 O4 179.3(3) . . . . ?
C4 C5 C6 C1 2.3(5) . . . . ?
C4 C5 C9 O5 -0.8(5) . . . . ?
C4 C5 C9 O6 -179.8(3) . . . . ?
C6 C1 C2 C3 1.5(5) . . . . ?
C6 C1 C7 O1 -8.3(5) . . . . ?
C6 C1 C7 O2 171.6(3) . . . . ?
C6 C5 C9 O5 178.5(3) . . . . ?
C6 C5 C9 O6 -0.4(5) . . . . ?
C7 C1 C2 C3 -177.0(3) . . . . ?
C7 C1 C6 C5 175.7(3) . . . . ?
C8 C3 C4 C5 -179.6(3) . . . . ?
C9 C5 C6 C1 -177.1(3) . . . . ?
O1 C7 O2 Na1 -65.6(4) . . . . ?
O2 C7 O1 Zn1 -1.6(5) . . . . ?
O2 C7 O1 Na2 132.1(3) . . . 1_565 ?
O3 C8 O4 Zn1 3.1(4) . . . 1_545 ?
O4 C8 O3 Na2 -62.1(5) . . . . ?



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

