# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2008513'
loop_
_audit_author_name
_audit_author_address
'Constantina Papatriantafyllopoulou'
;National University of Ireland Galway
Republic of Ireland
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H22 N Na O11 Zn'
_chemical_formula_weight         696.87

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -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'

_cell_length_a                   17.1793(16)
_cell_length_b                   21.2560(13)
_cell_length_c                   24.5546(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.191(8)
_cell_angle_gamma                90
_cell_volume                     8610.8(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4306
_cell_measurement_theta_min      3.6900
_cell_measurement_theta_max      28.0560

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
crysalispro, agilent technologies, 
version 1.171.37.35 (release 13-08-2014 crysalis171 .net) 
(compiled aug 13 2014,18:06:01) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'enhance (mo) x-ray source'
_diffrn_measurement_device_type  'xcalibur, sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1048
_diffrn_reflns_number            16960
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.595
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7571
_reflns_number_gt                5223
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7571
_refine_ls_number_parameters     427
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_ref         0.2861
_refine_ls_wR_factor_gt          0.2636
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.025

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 0.35796(3) 0.13094(3) 0.08046(2) 0.0404(3) Uani 1 1 d . . . . .
Na1 Na 0.000000 0.500000 0.500000 0.0737(11) Uani 1 2 d S . P . .
Na2 Na 0.250000 0.250000 0.000000 0.0453(7) Uani 1 2 d S . P . .
O1 O 0.2944(3) 0.1564(2) 0.13073(17) 0.0662(12) Uani 1 1 d . . . . .
O2 O 0.2049(3) 0.2243(2) 0.07734(17) 0.0674(12) Uani 1 1 d . . . . .
O3 O 0.1279(5) 0.2089(2) 0.3531(3) 0.115(2) Uani 1 1 d . . . . .
O4 O 0.1347(2) 0.54322(17) 0.39384(16) 0.0514(9) Uani 1 1 d . . . . .
O5 O 0.4580(2) 0.18073(17) 0.10919(15) 0.0508(9) Uani 1 1 d . . . . .
O6 O 0.3810(2) 0.25995(19) 0.06373(17) 0.0595(11) Uani 1 1 d . . . . .
O7 O 0.6852(3) 0.4671(2) 0.20711(17) 0.0741(13) Uani 1 1 d . . . . .
O8 O 0.9155(2) 0.4023(2) 0.48376(15) 0.0615(11) Uani 1 1 d . . . . .
O9 O 0.8021(2) 0.36477(17) 0.49923(14) 0.0471(9) Uani 1 1 d . . . . .
O10 O -0.1225(4) 0.5556(3) 0.4639(3) 0.1047(19) Uani 1 1 d . . . . .
O11 O 0.0186(2) 0.51311(18) 0.40969(17) 0.0573(10) Uani 1 1 d . . . . .
N1 N -0.2609(6) 0.5468(5) 0.4362(6) 0.158(4) Uani 1 1 d . . . . .
C1 C 0.2387(3) 0.1973(3) 0.1235(2) 0.0509(13) Uani 1 1 d . . . . .
C2 C 0.2101(3) 0.2111(3) 0.1750(2) 0.0464(12) Uani 1 1 d . . . . .
C3 C 0.2383(3) 0.1769(3) 0.2234(2) 0.0526(14) Uani 1 1 d . . . . .
H3 H 0.274548 0.144189 0.224344 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2134(4) 0.1905(3) 0.2718(2) 0.0650(18) Uani 1 1 d . . . . .
H4 H 0.231602 0.165775 0.304049 0.078 Uiso 1 1 calc R U . . .
C5 C 0.1624(4) 0.2400(3) 0.2718(2) 0.0564(15) Uani 1 1 d . . . . .
C6 C 0.1326(4) 0.2751(3) 0.2218(3) 0.0599(15) Uani 1 1 d . . . . .
H6 H 0.096764 0.308178 0.220956 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1561(4) 0.2608(3) 0.1740(3) 0.0543(14) Uani 1 1 d . . . . .
H7 H 0.136114 0.284181 0.140983 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1367(5) 0.2525(3) 0.3229(3) 0.0668(18) Uani 1 1 d . . . . .
C9 C 0.1201(4) 0.3177(3) 0.3385(2) 0.0570(15) Uani 1 1 d . . . . .
C10 C 0.1634(5) 0.3682(3) 0.3272(3) 0.075(2) Uani 1 1 d . . . . .
H10 H 0.200442 0.362109 0.306373 0.089 Uiso 1 1 calc R U . . .
C11 C 0.1525(4) 0.4289(3) 0.3466(3) 0.0705(19) Uani 1 1 d . . . . .
H11 H 0.182887 0.462485 0.339495 0.085 Uiso 1 1 calc R U . . .
C12 C 0.0958(3) 0.4379(3) 0.3764(2) 0.0452(12) Uani 1 1 d . . . . .
C13 C 0.0535(4) 0.3874(3) 0.3881(2) 0.0537(14) Uani 1 1 d . . . . .
H13 H 0.016278 0.393451 0.408789 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0651(4) 0.3283(3) 0.3699(3) 0.0587(15) Uani 1 1 d . . . . .
H14 H 0.036005 0.294672 0.378598 0.070 Uiso 1 1 calc R U . . .
C15 C 0.0805(3) 0.5028(2) 0.3946(2) 0.0439(12) Uani 1 1 d . . . . .
C16 C 0.4432(3) 0.2396(3) 0.0990(2) 0.0454(12) Uani 1 1 d . . . . .
C17 C 0.5051(3) 0.2850(3) 0.1326(2) 0.0467(12) Uani 1 1 d . . . . .
C18 C 0.4958(3) 0.3480(3) 0.1208(2) 0.0527(14) Uani 1 1 d . . . . .
H18 H 0.453116 0.361576 0.090757 0.063 Uiso 1 1 calc R U . . .
C19 C 0.5481(3) 0.3911(3) 0.1525(2) 0.0549(14) Uani 1 1 d . . . . .
H19 H 0.540284 0.433763 0.144301 0.066 Uiso 1 1 calc R U . . .
C20 C 0.6134(3) 0.3713(2) 0.1974(2) 0.0460(13) Uani 1 1 d . . . . .
C21 C 0.6244(3) 0.3077(3) 0.2088(2) 0.0534(14) Uani 1 1 d . . . . .
H21 H 0.667491 0.293785 0.238392 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5702(3) 0.2646(3) 0.1754(2) 0.0529(14) Uani 1 1 d . . . . .
H22 H 0.578310 0.221722 0.182265 0.064 Uiso 1 1 calc R U . . .
C23 C 0.6712(3) 0.4190(3) 0.2301(2) 0.0484(13) Uani 1 1 d . . . . .
C24 C 0.7148(3) 0.4076(2) 0.29069(19) 0.0418(11) Uani 1 1 d . . . . .
C25 C 0.6793(3) 0.3743(3) 0.3268(2) 0.0484(13) Uani 1 1 d . . . . .
H25 H 0.628628 0.355697 0.312751 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7206(3) 0.3693(2) 0.3835(2) 0.0470(13) Uani 1 1 d . . . . .
H26 H 0.695862 0.348799 0.407727 0.056 Uiso 1 1 calc R U . . .
C27 C 0.7976(3) 0.3939(2) 0.40556(19) 0.0381(11) Uani 1 1 d . . . . .
C28 C 0.8332(3) 0.4271(3) 0.3691(2) 0.0481(13) Uani 1 1 d . . . . .
H28 H 0.885050 0.443668 0.382849 0.058 Uiso 1 1 calc R U . . .
C29 C 0.7909(3) 0.4348(3) 0.31302(19) 0.0468(13) Uani 1 1 d . . . . .
H29 H 0.813558 0.458684 0.289560 0.056 Uiso 1 1 calc R U . . .
C30 C 0.8430(3) 0.3870(2) 0.4665(2) 0.0429(12) Uani 1 1 d . . . . .
C31 C -0.1878(8) 0.5406(7) 0.4688(5) 0.146(5) Uani 1 1 d . . . . .
C32 C -0.2810(18) 0.5612(9) 0.3736(8) 0.45(3) Uani 1 1 d D . . . .
H32A H -0.338761 0.563638 0.358112 0.670 Uiso 1 1 calc DR U . . .
H32B H -0.257027 0.600642 0.368201 0.670 Uiso 1 1 calc R U . . .
H32C H -0.260027 0.528429 0.354797 0.670 Uiso 1 1 calc R U . . .
C33 C -0.3406(14) 0.524(2) 0.4405(11) 0.58(4) Uani 1 1 d D . . . .
H33A H -0.382579 0.537445 0.408044 0.866 Uiso 1 1 calc DR U . . .
H33B H -0.339989 0.478489 0.441899 0.866 Uiso 1 1 calc R U . . .
H33C H -0.350587 0.539974 0.474363 0.866 Uiso 1 1 calc 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 1.940(4) . ?
Zn1 O5 1.973(4) . ?
Zn1 O9 1.960(3) 8_455 ?
Zn1 O4 1.961(4) 4_545 ?
Zn1 Na2 3.4211(6) . ?
Na1 O11 2.343(4) . ?
Na1 O11 2.343(4) 5_566 ?
Na1 O10 2.360(6) 5_566 ?
Na1 O10 2.360(6) . ?
Na1 O8 2.500(4) 5_666 ?
Na1 O8 2.500(4) 1_455 ?
Na2 O2 2.308(4) 7 ?
Na2 O2 2.308(4) . ?
Na2 O6 2.366(3) . ?
Na2 O6 2.366(3) 7 ?
Na2 O9 2.600(4) 8_455 ?
Na2 O9 2.600(4) 2_655 ?
O1 C1 1.267(7) . ?
O2 C1 1.258(7) . ?
O3 C8 1.221(7) . ?
O4 C15 1.270(6) . ?
O5 C16 1.286(6) . ?
O6 C16 1.251(6) . ?
O7 C23 1.223(6) . ?
O8 C30 1.243(6) . ?
O9 C30 1.296(6) . ?
O10 C31 1.204(13) . ?
O11 C15 1.240(6) . ?
N1 C31 1.295(14) . ?
N1 C32 1.508(19) . ?
N1 C33 1.49(2) . ?
C1 C2 1.507(7) . ?
C2 C3 1.361(7) . ?
C2 C7 1.403(8) . ?
C3 C4 1.400(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(8) . ?
C5 C8 1.467(8) . ?
C6 C7 1.378(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.484(8) . ?
C9 C14 1.395(8) . ?
C9 C10 1.379(8) . ?
C10 C11 1.404(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(7) . ?
C12 C15 1.496(7) . ?
C13 C14 1.367(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C17 1.501(7) . ?
C17 C22 1.375(7) . ?
C17 C18 1.369(8) . ?
C18 C19 1.365(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(8) . ?
C20 C23 1.488(7) . ?
C21 C22 1.397(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.487(6) . ?
C24 C29 1.396(7) . ?
C24 C25 1.401(7) . ?
C25 C26 1.379(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.405(7) . ?
C27 C30 1.489(6) . ?
C28 C29 1.376(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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 O5 102.19(18) . . ?
O1 Zn1 O9 115.57(17) . 8_455 ?
O5 Zn1 O9 118.00(16) . 8_455 ?
O1 Zn1 O4 93.34(17) . 4_545 ?
O5 Zn1 O4 115.04(16) . 4_545 ?
O9 Zn1 O4 109.94(16) 8_455 4_545 ?
O1 Zn1 Na2 81.37(12) . . ?
O5 Zn1 Na2 95.02(11) . . ?
O9 Zn1 Na2 49.08(10) 8_455 . ?
O4 Zn1 Na2 149.89(12) 4_545 . ?
O11 Na1 O11 180.0 . 5_566 ?
O11 Na1 O10 94.15(19) . 5_566 ?
O11 Na1 O10 85.85(19) 5_566 5_566 ?
O11 Na1 O10 85.85(19) . . ?
O11 Na1 O10 94.15(19) 5_566 . ?
O10 Na1 O10 180.00(19) 5_566 . ?
O11 Na1 O8 79.99(13) . 5_666 ?
O11 Na1 O8 100.01(13) 5_566 5_666 ?
O10 Na1 O8 86.52(19) 5_566 5_666 ?
O10 Na1 O8 93.48(19) . 5_666 ?
O11 Na1 O8 100.01(13) . 1_455 ?
O11 Na1 O8 79.99(13) 5_566 1_455 ?
O10 Na1 O8 93.48(19) 5_566 1_455 ?
O10 Na1 O8 86.52(19) . 1_455 ?
O8 Na1 O8 180.0 5_666 1_455 ?
O2 Na2 O2 180.0(3) 7 . ?
O2 Na2 O6 92.71(16) 7 . ?
O2 Na2 O6 87.29(16) . . ?
O2 Na2 O6 87.29(16) 7 7 ?
O2 Na2 O6 92.71(16) . 7 ?
O6 Na2 O6 180.0 . 7 ?
O2 Na2 O9 91.22(14) 7 8_455 ?
O2 Na2 O9 88.78(14) . 8_455 ?
O6 Na2 O9 79.80(13) . 8_455 ?
O6 Na2 O9 100.20(13) 7 8_455 ?
O2 Na2 O9 88.78(14) 7 2_655 ?
O2 Na2 O9 91.22(14) . 2_655 ?
O6 Na2 O9 100.20(13) . 2_655 ?
O6 Na2 O9 79.80(13) 7 2_655 ?
O9 Na2 O9 180.00(19) 8_455 2_655 ?
O2 Na2 Zn1 113.47(11) 7 . ?
O2 Na2 Zn1 66.53(11) . . ?
O6 Na2 Zn1 54.66(10) . . ?
O6 Na2 Zn1 125.34(10) 7 . ?
O9 Na2 Zn1 34.71(8) 8_455 . ?
O9 Na2 Zn1 145.29(8) 2_655 . ?
O2 Na2 Zn1 66.53(11) 7 7 ?
O2 Na2 Zn1 113.47(11) . 7 ?
O6 Na2 Zn1 125.34(10) . 7 ?
O6 Na2 Zn1 54.66(10) 7 7 ?
O9 Na2 Zn1 145.29(8) 8_455 7 ?
O9 Na2 Zn1 34.71(8) 2_655 7 ?
Zn1 Na2 Zn1 180.0 . 7 ?
C1 O1 Zn1 129.7(4) . . ?
C1 O2 Na2 132.3(4) . . ?
C15 O4 Zn1 128.3(3) . 4 ?
C16 O5 Zn1 110.3(3) . . ?
C16 O6 Na2 154.0(4) . . ?
C30 O8 Na1 138.9(4) . 1_655 ?
C30 O9 Zn1 114.7(3) . 8_556 ?
C30 O9 Na2 126.5(3) . 2_655 ?
Zn1 O9 Na2 96.21(13) 8_556 2_655 ?
C31 O10 Na1 126.0(9) . . ?
C15 O11 Na1 128.0(4) . . ?
C31 N1 C32 123.9(15) . . ?
C31 N1 C33 132.5(17) . . ?
C32 N1 C33 100.7(11) . . ?
O2 C1 O1 125.4(5) . . ?
O2 C1 C2 119.4(5) . . ?
O1 C1 C2 115.2(5) . . ?
C3 C2 C7 119.3(5) . . ?
C3 C2 C1 120.6(5) . . ?
C7 C2 C1 120.0(5) . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.0(5) . . ?
C4 C5 C8 119.0(6) . . ?
C6 C5 C8 121.8(6) . . ?
C7 C6 C5 120.3(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.1(5) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O3 C8 C9 119.2(5) . . ?
O3 C8 C5 119.9(6) . . ?
C9 C8 C5 121.0(5) . . ?
C14 C9 C10 118.1(5) . . ?
C14 C9 C8 120.1(5) . . ?
C10 C9 C8 121.5(5) . . ?
C11 C10 C9 121.1(5) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 119.1(6) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 C15 120.8(4) . . ?
C11 C12 C15 119.6(5) . . ?
C12 C13 C14 121.2(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
O11 C15 O4 125.3(5) . . ?
O11 C15 C12 119.2(5) . . ?
O4 C15 C12 115.4(4) . . ?
O6 C16 O5 123.7(5) . . ?
O6 C16 C17 119.6(5) . . ?
O5 C16 C17 116.6(4) . . ?
C22 C17 C18 119.5(5) . . ?
C22 C17 C16 121.2(5) . . ?
C18 C17 C16 119.4(5) . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.1(5) . . ?
C21 C20 C23 121.6(5) . . ?
C19 C20 C23 119.2(5) . . ?
C20 C21 C22 119.5(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.2 . . ?
C17 C22 C21 120.5(5) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
O7 C23 C24 119.3(5) . . ?
O7 C23 C20 120.6(4) . . ?
C24 C23 C20 120.1(5) . . ?
C29 C24 C25 119.1(4) . . ?
C29 C24 C23 118.7(4) . . ?
C25 C24 C23 122.0(4) . . ?
C26 C25 C24 119.1(5) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C25 122.2(5) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 118.5(4) . . ?
C26 C27 C30 122.1(4) . . ?
C28 C27 C30 119.4(4) . . ?
C29 C28 C27 119.7(5) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C24 121.2(5) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
O8 C30 O9 123.4(4) . . ?
O8 C30 C27 120.7(5) . . ?
O9 C30 C27 115.9(4) . . ?
O10 C31 N1 133.0(14) . . ?
N1 C32 H32A 109.9 . . ?
N1 C32 H32B 109.3 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H32C 109.3 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C33 H33A 108.9 . . ?
N1 C33 H33B 110.4 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.1 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
Na2 O2 C1 O1 -29.5(9) . . . . ?
Na2 O2 C1 C2 153.4(4) . . . . ?
Zn1 O1 C1 O2 10.8(9) . . . . ?
Zn1 O1 C1 C2 -172.0(4) . . . . ?
O2 C1 C2 C3 171.6(6) . . . . ?
O1 C1 C2 C3 -5.8(8) . . . . ?
O2 C1 C2 C7 -10.5(8) . . . . ?
O1 C1 C2 C7 172.1(5) . . . . ?
C7 C2 C3 C4 0.6(9) . . . . ?
C1 C2 C3 C4 178.5(6) . . . . ?
C2 C3 C4 C5 -2.4(10) . . . . ?
C3 C4 C5 C6 2.9(10) . . . . ?
C3 C4 C5 C8 179.3(6) . . . . ?
C4 C5 C6 C7 -1.6(10) . . . . ?
C8 C5 C6 C7 -178.0(6) . . . . ?
C5 C6 C7 C2 -0.1(9) . . . . ?
C3 C2 C7 C6 0.6(9) . . . . ?
C1 C2 C7 C6 -177.3(5) . . . . ?
C4 C5 C8 O3 -32.7(11) . . . . ?
C6 C5 C8 O3 143.6(8) . . . . ?
C4 C5 C8 C9 148.0(7) . . . . ?
C6 C5 C8 C9 -35.7(10) . . . . ?
O3 C8 C9 C14 -26.9(11) . . . . ?
C5 C8 C9 C14 152.4(7) . . . . ?
O3 C8 C9 C10 146.9(8) . . . . ?
C5 C8 C9 C10 -33.8(11) . . . . ?
C14 C9 C10 C11 -0.2(12) . . . . ?
C8 C9 C10 C11 -174.1(7) . . . . ?
C9 C10 C11 C12 -1.5(12) . . . . ?
C10 C11 C12 C13 2.2(10) . . . . ?
C10 C11 C12 C15 -176.8(6) . . . . ?
C11 C12 C13 C14 -1.2(9) . . . . ?
C15 C12 C13 C14 177.7(5) . . . . ?
C12 C13 C14 C9 -0.5(10) . . . . ?
C10 C9 C14 C13 1.2(10) . . . . ?
C8 C9 C14 C13 175.2(6) . . . . ?
Na1 O11 C15 O4 -92.8(6) . . . . ?
Na1 O11 C15 C12 86.1(5) . . . . ?
Zn1 O4 C15 O11 4.0(8) 4 . . . ?
Zn1 O4 C15 C12 -175.0(3) 4 . . . ?
C13 C12 C15 O11 -14.9(8) . . . . ?
C11 C12 C15 O11 164.0(6) . . . . ?
C13 C12 C15 O4 164.1(5) . . . . ?
C11 C12 C15 O4 -17.0(8) . . . . ?
Na2 O6 C16 O5 10.8(13) . . . . ?
Na2 O6 C16 C17 -168.8(6) . . . . ?
Zn1 O5 C16 O6 -17.2(7) . . . . ?
Zn1 O5 C16 C17 162.3(4) . . . . ?
O6 C16 C17 C22 173.8(5) . . . . ?
O5 C16 C17 C22 -5.8(8) . . . . ?
O6 C16 C17 C18 -5.1(8) . . . . ?
O5 C16 C17 C18 175.3(5) . . . . ?
C22 C17 C18 C19 -2.9(9) . . . . ?
C16 C17 C18 C19 176.1(5) . . . . ?
C17 C18 C19 C20 1.0(9) . . . . ?
C18 C19 C20 C21 0.5(9) . . . . ?
C18 C19 C20 C23 177.9(5) . . . . ?
C19 C20 C21 C22 -0.1(9) . . . . ?
C23 C20 C21 C22 -177.4(5) . . . . ?
C18 C17 C22 C21 3.2(9) . . . . ?
C16 C17 C22 C21 -175.7(5) . . . . ?
C20 C21 C22 C17 -1.8(9) . . . . ?
C21 C20 C23 O7 146.3(6) . . . . ?
C19 C20 C23 O7 -31.0(9) . . . . ?
C21 C20 C23 C24 -31.7(8) . . . . ?
C19 C20 C23 C24 151.1(5) . . . . ?
O7 C23 C24 C29 -26.7(8) . . . . ?
C20 C23 C24 C29 151.3(5) . . . . ?
O7 C23 C24 C25 148.7(6) . . . . ?
C20 C23 C24 C25 -33.3(8) . . . . ?
C29 C24 C25 C26 0.1(8) . . . . ?
C23 C24 C25 C26 -175.2(5) . . . . ?
C24 C25 C26 C27 -2.9(9) . . . . ?
C25 C26 C27 C28 2.6(8) . . . . ?
C25 C26 C27 C30 -178.3(5) . . . . ?
C26 C27 C28 C29 0.6(8) . . . . ?
C30 C27 C28 C29 -178.5(5) . . . . ?
C27 C28 C29 C24 -3.3(9) . . . . ?
C25 C24 C29 C28 3.0(8) . . . . ?
C23 C24 C29 C28 178.5(5) . . . . ?
Na1 O8 C30 O9 -109.2(6) 1_655 . . . ?
Na1 O8 C30 C27 70.5(7) 1_655 . . . ?
Zn1 O9 C30 O8 9.1(7) 8_556 . . . ?
Na2 O9 C30 O8 -110.1(5) 2_655 . . . ?
Zn1 O9 C30 C27 -170.6(3) 8_556 . . . ?
Na2 O9 C30 C27 70.2(5) 2_655 . . . ?
C26 C27 C30 O8 170.8(5) . . . . ?
C28 C27 C30 O8 -10.1(8) . . . . ?
C26 C27 C30 O9 -9.5(8) . . . . ?
C28 C27 C30 O9 169.6(5) . . . . ?
Na1 O10 C31 N1 -146.2(14) . . . . ?
C32 N1 C31 O10 17(3) . . . . ?
C33 N1 C31 O10 174(2) . . . . ?

_refine_diff_density_max         3.390
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.110


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.001 -0.010 3220 31 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: N1 atom belongs to a disordered terminal DMF molecule
;
# end Validation Reply Form
