# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 1583903'
_audit_update_record             
;
2017-11-04 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H24 Na O14 Zn2, C2 H3 O2, 2(H2 O)'
_chemical_formula_sum            'C29 H31 Na O18 Zn2'
_chemical_formula_weight         821.27

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'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   7.3813(15)
_cell_length_b                   23.846(5)
_cell_length_c                   18.810(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3310.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      28.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.543
_shelx_estimated_absorpt_T_min   0.655
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33062
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.758
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             2993
_reflns_number_gt                2684
_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.
 DELU instructions were used to make the geometrical configurations 
 and displacement parameters reasonable for atoms Zn1 and O1W. 
;

_computing_data_collection       'Bruker APEX2 (Bruker, 2005)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2003)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL97 and PLATON (Spek, 2009)'

_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)+(0.0461P)²+5.4784P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2993
_refine_ls_number_parameters     238
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.039
_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 0.83607(4) 0.58661(2) -0.04360(2) 0.02556(12) Uani 1 1 d . U . . .
Na1 Na 1.0000 0.5000 0.5000 0.0304(3) Uani 1 2 d S . P . .
C1 C 0.8292(4) 0.55499(12) 0.09645(14) 0.0296(6) Uani 1 1 d . . . . .
C2 C 0.8547(4) 0.56031(12) 0.17535(14) 0.0278(6) Uani 1 1 d . . . . .
C3 C 0.7994(3) 0.51680(11) 0.21931(14) 0.0274(6) Uani 1 1 d . . . . .
H3 H 0.7534 0.4840 0.1995 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8125(3) 0.52190(11) 0.29266(14) 0.0267(6) Uani 1 1 d . . . . .
C5 C 0.8772(4) 0.57131(11) 0.32216(14) 0.0289(6) Uani 1 1 d . . . . .
H5 H 0.8827 0.5750 0.3713 0.035 Uiso 1 1 calc R U . . .
C6 C 0.9339(4) 0.61542(11) 0.27903(15) 0.0313(6) Uani 1 1 d . . . . .
C7 C 0.9246(4) 0.60880(11) 0.20557(14) 0.0312(6) Uani 1 1 d . . . . .
H7 H 0.9660 0.6374 0.1762 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7547(4) 0.47357(11) 0.33804(14) 0.0267(6) Uani 1 1 d . . . . .
C9 C 1.0015(5) 0.66968(12) 0.31034(17) 0.0449(8) Uani 1 1 d . . . . .
H9A H 1.0599 0.6623 0.3550 0.054 Uiso 1 1 calc R U . . .
H9B H 0.9012 0.6946 0.3177 0.054 Uiso 1 1 calc R U . . .
H9C H 1.0865 0.6867 0.2783 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5159(4) 0.64512(10) -0.02266(13) 0.0257(5) Uani 1 1 d . . . . .
C11 C 0.4209(4) 0.69957(10) -0.00703(13) 0.0250(5) Uani 1 1 d . . . . .
C12 C 0.2528(4) 0.70000(11) 0.02745(14) 0.0286(6) Uani 1 1 d . . . . .
H12 H 0.1981 0.6662 0.0396 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1670(5) 0.7500 0.0436(2) 0.0300(9) Uani 1 2 d S T P . .
C14 C 0.5021(5) 0.7500 -0.02471(19) 0.0254(7) Uani 1 2 d S T P . .
H14 H 0.6123 0.7500 -0.0487 0.030 Uiso 1 2 calc R U P . .
C15 C -0.0172(6) 0.7500 0.0796(3) 0.0486(12) Uani 1 2 d S T P . .
H15A H -0.0053 0.7360 0.1272 0.058 Uiso 0.5 1 calc R U P . .
H15B H -0.0988 0.7265 0.0534 0.058 Uiso 0.5 1 calc R U P . .
H15C H -0.0639 0.7876 0.0809 0.058 Uiso 0.5 1 calc R U P . .
C16 C 0.5738(7) 0.2500 0.3600(3) 0.0629(15) Uani 1 2 d S T P . .
H16A H 0.5732 0.2295 0.4039 0.075 Uiso 0.5 1 calc R U P . .
H16B H 0.6115 0.2879 0.3687 0.075 Uiso 0.5 1 calc R U P . .
H16C H 0.6563 0.2325 0.3273 0.075 Uiso 0.5 1 calc R U P . .
C17 C 0.3867(6) 0.2500 0.3287(2) 0.0346(9) Uani 1 2 d S T P . .
O1 O 0.8860(3) 0.59518(9) 0.05828(11) 0.0430(5) Uani 1 1 d . . . . .
O2 O 0.7527(3) 0.51308(8) 0.07188(11) 0.0401(5) Uani 1 1 d . . . . .
O3 O 0.7626(3) 0.48006(8) 0.40583(10) 0.0329(4) Uani 1 1 d . . . . .
O4 O 0.7017(3) 0.42968(8) 0.30965(11) 0.0360(5) Uani 1 1 d . . . . .
H4 H 0.6848 0.4013 0.3363 0.043 Uiso 1 1 d R U . . .
O5 O 0.4515(3) 0.60041(8) -0.00165(11) 0.0355(5) Uani 1 1 d . . . . .
O6 O 0.6638(3) 0.64920(8) -0.05822(11) 0.0344(5) Uani 1 1 d . . . . .
O7 O 0.3157(3) 0.29659(10) 0.31582(13) 0.0502(6) Uani 1 1 d . . . . .
O1W O 1.0872(3) 0.59877(10) -0.08360(13) 0.0497(6) Uani 1 1 d . U . . .
H1WA H 1.1643 0.5973 -0.0501 0.060 Uiso 1 1 d R U . . .
H1WB H 1.1029 0.6255 -0.1129 0.060 Uiso 1 1 d R U . . .
O2W O 0.5096(4) 0.35863(12) 0.21169(15) 0.0685(8) Uani 1 1 d . . . . .
H2WA H 0.5905 0.3364 0.1962 0.082 Uiso 1 1 d R U . . .
H2WB H 0.4470 0.3421 0.2433 0.082 Uiso 1 1 d R U . . .


_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 1.962(2) . ?
Zn1 O6 1.9798(19) . ?
Zn1 O3 1.9904(19) 2_664 ?
Zn1 O1W 2.021(2) . ?
Zn1 Na1 3.3304(6) 2_664 ?
Na1 O2 2.325(2) 6_656 ?
Na1 O2 2.325(2) 2_665 ?
Na1 O5 2.4212(19) 6_656 ?
Na1 O5 2.4212(19) 2_665 ?
Na1 O3 2.5368(19) 5_766 ?
Na1 O3 2.5369(19) . ?
Na1 Zn1 3.3304(5) 6_656 ?
Na1 Zn1 3.3304(5) 2_665 ?
C1 O2 1.238(3) . ?
C1 O1 1.269(3) . ?
C1 C2 1.501(4) . ?
C2 C7 1.388(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(4) . ?
C4 C8 1.496(4) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(4) . ?
C6 C9 1.506(4) . ?
C7 H7 0.9300 . ?
C8 O4 1.238(3) . ?
C8 O3 1.286(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O5 1.232(3) . ?
C10 O6 1.284(3) . ?
C10 C11 1.505(3) . ?
C11 C14 1.384(3) . ?
C11 C12 1.400(4) . ?
C12 C13 1.384(3) . ?
C12 H12 0.9300 . ?
C13 C12 1.384(3) 7_575 ?
C13 C15 1.518(6) . ?
C14 C11 1.384(3) 7_575 ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.501(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O7 1.252(3) 7_565 ?
C17 O7 1.252(3) . ?
O2 Na1 2.325(2) 2_664 ?
O3 Zn1 1.9905(19) 2_665 ?
O4 H4 0.8503 . ?
O5 Na1 2.4212(19) 2_664 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8499 . ?

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 O6 100.23(9) . . ?
O1 Zn1 O3 128.22(9) . 2_664 ?
O6 Zn1 O3 107.51(9) . 2_664 ?
O1 Zn1 O1W 100.16(10) . . ?
O6 Zn1 O1W 115.41(9) . . ?
O3 Zn1 O1W 105.79(9) 2_664 . ?
O1 Zn1 Na1 87.94(7) . 2_664 ?
O6 Zn1 Na1 91.34(6) . 2_664 ?
O3 Zn1 Na1 49.46(6) 2_664 2_664 ?
O1W Zn1 Na1 149.73(7) . 2_664 ?
O2 Na1 O2 180.0 6_656 2_665 ?
O2 Na1 O5 89.62(7) 6_656 6_656 ?
O2 Na1 O5 90.38(7) 2_665 6_656 ?
O2 Na1 O5 90.38(7) 6_656 2_665 ?
O2 Na1 O5 89.62(7) 2_665 2_665 ?
O5 Na1 O5 180.0 6_656 2_665 ?
O2 Na1 O3 80.02(7) 6_656 5_766 ?
O2 Na1 O3 99.98(7) 2_665 5_766 ?
O5 Na1 O3 84.71(6) 6_656 5_766 ?
O5 Na1 O3 95.29(6) 2_665 5_766 ?
O2 Na1 O3 99.98(7) 6_656 . ?
O2 Na1 O3 80.02(7) 2_665 . ?
O5 Na1 O3 95.29(6) 6_656 . ?
O5 Na1 O3 84.71(6) 2_665 . ?
O3 Na1 O3 180.0 5_766 . ?
O2 Na1 Zn1 57.48(5) 6_656 6_656 ?
O2 Na1 Zn1 122.52(5) 2_665 6_656 ?
O5 Na1 Zn1 59.58(5) 6_656 6_656 ?
O5 Na1 Zn1 120.42(5) 2_665 6_656 ?
O3 Na1 Zn1 36.60(4) 5_766 6_656 ?
O3 Na1 Zn1 143.40(4) . 6_656 ?
O2 Na1 Zn1 122.52(5) 6_656 2_665 ?
O2 Na1 Zn1 57.48(5) 2_665 2_665 ?
O5 Na1 Zn1 120.42(5) 6_656 2_665 ?
O5 Na1 Zn1 59.58(5) 2_665 2_665 ?
O3 Na1 Zn1 143.40(4) 5_766 2_665 ?
O3 Na1 Zn1 36.60(4) . 2_665 ?
Zn1 Na1 Zn1 180.0 6_656 2_665 ?
O2 C1 O1 123.3(3) . . ?
O2 C1 C2 119.6(2) . . ?
O1 C1 C2 117.0(2) . . ?
C7 C2 C3 119.2(2) . . ?
C7 C2 C1 121.4(2) . . ?
C3 C2 C1 119.3(2) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 C8 121.6(2) . . ?
C3 C4 C8 118.7(2) . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 C9 120.1(3) . . ?
C5 C6 C9 121.4(3) . . ?
C2 C7 C6 121.3(3) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
O4 C8 O3 122.9(2) . . ?
O4 C8 C4 119.7(2) . . ?
O3 C8 C4 117.4(2) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 O6 124.1(2) . . ?
O5 C10 C11 120.3(2) . . ?
O6 C10 C11 115.6(2) . . ?
C14 C11 C12 119.3(2) . . ?
C14 C11 C10 120.1(2) . . ?
C12 C11 C10 120.6(2) . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C12 118.9(3) . 7_575 ?
C12 C13 C15 120.53(17) . . ?
C12 C13 C15 120.53(17) 7_575 . ?
C11 C14 C11 120.6(3) 7_575 . ?
C11 C14 H14 119.7 7_575 . ?
C11 C14 H14 119.7 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 O7 125.1(4) 7_565 . ?
O7 C17 C16 117.5(2) 7_565 . ?
O7 C17 C16 117.5(2) . . ?
C1 O1 Zn1 114.33(19) . . ?
C1 O2 Na1 133.78(18) . 2_664 ?
C8 O3 Zn1 111.18(17) . 2_665 ?
C8 O3 Na1 138.27(17) . . ?
Zn1 O3 Na1 93.94(7) 2_665 . ?
C8 O4 H4 117.6 . . ?
C10 O5 Na1 143.39(17) . 2_664 ?
C10 O6 Zn1 114.62(16) . . ?
Zn1 O1W H1WA 109.4 . . ?
Zn1 O1W H1WB 118.3 . . ?
H1WA O1W H1WB 114.8 . . ?
H2WA O2W H2WB 109.5 . . ?

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
O2 C1 C2 C7 -174.0(3) . . . . ?
O1 C1 C2 C7 4.7(4) . . . . ?
O2 C1 C2 C3 3.0(4) . . . . ?
O1 C1 C2 C3 -178.2(3) . . . . ?
C7 C2 C3 C4 0.5(4) . . . . ?
C1 C2 C3 C4 -176.6(2) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C2 C3 C4 C8 -178.9(2) . . . . ?
C3 C4 C5 C6 -1.8(4) . . . . ?
C8 C4 C5 C6 178.6(2) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C4 C5 C6 C9 179.0(3) . . . . ?
C3 C2 C7 C6 -2.5(4) . . . . ?
C1 C2 C7 C6 174.6(3) . . . . ?
C5 C6 C7 C2 2.2(4) . . . . ?
C9 C6 C7 C2 -176.8(3) . . . . ?
C5 C4 C8 O4 -178.3(3) . . . . ?
C3 C4 C8 O4 2.1(4) . . . . ?
C5 C4 C8 O3 1.8(4) . . . . ?
C3 C4 C8 O3 -177.8(2) . . . . ?
O5 C10 C11 C14 173.8(3) . . . . ?
O6 C10 C11 C14 -6.1(4) . . . . ?
O5 C10 C11 C12 -4.1(4) . . . . ?
O6 C10 C11 C12 175.9(2) . . . . ?
C14 C11 C12 C13 0.3(4) . . . . ?
C10 C11 C12 C13 178.3(3) . . . . ?
C11 C12 C13 C12 -2.3(6) . . . 7_575 ?
C11 C12 C13 C15 178.6(3) . . . . ?
C12 C11 C14 C11 1.6(5) . . . 7_575 ?
C10 C11 C14 C11 -176.3(2) . . . 7_575 ?
O2 C1 O1 Zn1 1.7(4) . . . . ?
C2 C1 O1 Zn1 -176.97(18) . . . . ?
O1 C1 O2 Na1 -55.3(4) . . . 2_664 ?
C2 C1 O2 Na1 123.3(2) . . . 2_664 ?
O4 C8 O3 Zn1 -3.9(3) . . . 2_665 ?
C4 C8 O3 Zn1 175.97(17) . . . 2_665 ?
O4 C8 O3 Na1 119.1(3) . . . . ?
C4 C8 O3 Na1 -61.0(3) . . . . ?
O6 C10 O5 Na1 0.1(5) . . . 2_664 ?
C11 C10 O5 Na1 -179.8(2) . . . 2_664 ?
O5 C10 O6 Zn1 -25.0(3) . . . . ?
C11 C10 O6 Zn1 154.94(17) . . . . ?

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
O2W H2WB O7 0.85 1.99 2.841(4) 174.3 .
O1W H1WA O5 0.85 2.31 3.100(3) 155.0 1_655
O1W H1WB O7 0.85 2.37 3.212(4) 171.6 2_664
O2W H2WA O7 0.85 1.93 2.750(3) 162.4 6_656
C5 H5 O5 0.93 2.58 3.490(3) 167.8 6_656
O4 H4 O1W 0.85 2.51 3.006(3) 118.1 2_665
O4 H4 O6 0.85 2.58 3.271(3) 139.6 2_665

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.062

_shelxl_version_number           2013-2

