# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1422942'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;

_vrf_PLAT355_shelxl              
;
PROBLEM: Long    O-H (X0.82,N0.98A)  O22    -   H22A   ..       1.17 Ang.  
RESPONSE: Hydrogen atom positions of H3O+ and H2O molecules were 
determined from difference Fourier map(Q-peak), and refined by 
the riding model on O atom. 
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         '4(C8 H4 O4), 5(H2 O), 2(H3 O), Zn3'
_chemical_formula_sum            'C32 H32 O23 Zn3'
_chemical_formula_weight         980.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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 -0.0041 0.0075 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.1846 1.6983 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -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, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.4674(4)
_cell_length_b                   5.92693(11)
_cell_length_c                   31.1266(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3591.45(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    20959
_cell_measurement_theta_min      2.716
_cell_measurement_theta_max      28.105

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    2.695
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.78202
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_detector_area_resol_mean 29
_diffrn_reflns_number            20991
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.302
_diffrn_reflns_theta_max         28.105
_diffrn_reflns_theta_full        27.983
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6139
_reflns_number_gt                5795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.982

_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+2.4148P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.395(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6139
_refine_ls_number_parameters     532
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001

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 0.10987(3) 0.94485(9) 0.30713(2) 0.0200(2) Uani 0.979(2) 1 d . . P . .
Zn2 Zn 0.29030(3) 0.91447(10) 0.43468(2) 0.0193(2) Uani 0.954(2) 1 d . . P A .
Zn3 Zn 0.49581(3) 0.94932(10) 0.53349(2) 0.0206(2) Uani 0.991(2) 1 d . . P . .
Zn4A Zn 0.4127(15) 0.614(5) 0.3877(10) 0.149(11) Uiso 0.076(4) 1 d . . P A 1
O1 O 0.16172(19) 1.7023(6) 0.27941(12) 0.0259(9) Uani 1 1 d . . . . .
O2 O 0.1911(2) 1.5673(6) 0.34384(13) 0.0274(9) Uani 1 1 d . . . . .
O3 O 0.16952(18) 1.0763(6) 0.35297(12) 0.0231(8) Uani 1 1 d . . . . .
O4 O 0.27850(18) 1.0967(6) 0.37449(12) 0.0236(9) Uani 1 1 d . . . . .
O5 O 0.54526(19) 0.7114(6) 0.56343(13) 0.0282(9) Uani 1 1 d . . . . .
O6 O 0.5806(2) 0.5813(6) 0.49983(14) 0.0314(10) Uani 1 1 d . . . . .
O7 O 0.55764(19) 0.0839(6) 0.49098(12) 0.0263(9) Uani 1 1 d . . . . .
O8 O 0.6630(2) 0.1408(8) 0.46816(14) 0.0385(11) Uani 1 1 d . . . . .
O9 O 0.08372(18) 0.1714(6) 0.26390(13) 0.0258(9) Uani 1 1 d . . . . .
O10 O 0.0264(2) 0.3053(6) 0.31993(12) 0.0281(9) Uani 1 1 d . . . . .
O11 O 0.03284(18) 0.8019(6) 0.33804(12) 0.0254(9) Uani 1 1 d . . . . .
O12 O -0.07600(19) 0.6913(7) 0.33850(13) 0.0317(9) Uani 1 1 d . . . . .
O13 O 0.40045(19) 0.3129(7) 0.51463(13) 0.0262(9) Uani 1 1 d . . . . .
O14 O 0.46045(18) 0.1878(6) 0.57087(13) 0.0242(8) Uani 1 1 d . . . . .
O15 O 0.30728(17) 0.7572(6) 0.49430(12) 0.0254(8) Uani 1 1 d . . . . .
O16 O 0.41992(17) 0.8089(6) 0.50040(12) 0.0215(8) Uani 1 1 d . . . . .
O17 O 0.18345(18) 0.8766(6) 0.43654(15) 0.0318(9) Uani 1 1 d . . . . .
H17A H 0.1647 0.9901 0.4172 0.048 Uiso 1 1 d R U . . .
H17B H 0.1519 0.8648 0.4604 0.048 Uiso 1 1 d R U . . .
O18 O 0.29403(19) 0.6053(6) 0.40225(13) 0.0279(9) Uani 1 1 d . . . . .
H18A H 0.2521 0.5728 0.3787 0.042 Uiso 1 1 d R U . A .
H18B H 0.3061 0.4467 0.4096 0.042 Uiso 1 1 d R U . . .
O19 O 0.39593(18) 0.9482(6) 0.42096(12) 0.0283(9) Uani 1 1 d . . . . .
H19A H 0.4187 0.8565 0.4476 0.042 Uiso 1 1 d R U . A .
H19B H 0.4132 0.8800 0.3976 0.042 Uiso 1 1 d R U . . .
O20 O 0.29122(18) 1.2352(6) 0.46245(13) 0.0241(8) Uani 1 1 d . . . . .
H20A H 0.3214 1.2727 0.4882 0.036 Uiso 1 1 d R U . A .
H20B H 0.2461 1.2936 0.4677 0.036 Uiso 1 1 d R U . . .
O21 O 0.4786(3) 0.4236(8) 0.43931(18) 0.0537(13) Uani 1 1 d . . . . .
H21A H 0.4556 0.3585 0.4689 0.081 Uiso 1 1 d R U . A .
H21B H 0.4974 0.5855 0.4378 0.081 Uiso 1 1 d R U . . .
O22 O 0.5787(3) 0.0404(10) 0.39869(18) 0.0653(16) Uani 1 1 d . . . . .
H22A H 0.6246 -0.0043 0.4215 0.098 Uiso 1 1 d R U . . .
H22B H 0.5448 -0.0656 0.3783 0.098 Uiso 1 1 d R U . . .
H22C H 0.5354 0.1531 0.4134 0.098 Uiso 1 1 d R U . . .
O23 O -0.0940(2) 0.1644(8) 0.36234(16) 0.0474(12) Uani 1 1 d . . . . .
H23A H -0.0941 0.0517 0.3324 0.071 Uiso 1 1 d R U . . .
H23B H -0.0627 0.2815 0.3448 0.071 Uiso 1 1 d R U . . .
H23C H -0.0653 0.1528 0.3926 0.071 Uiso 1 1 d R U . . .
C1 C 0.1928(2) 1.5630(8) 0.3035(2) 0.0202(11) Uani 1 1 d . . . . .
C2 C 0.2350(3) 1.3885(9) 0.28115(18) 0.0201(11) Uani 1 1 d . . . . .
C3 C 0.2574(3) 1.4272(9) 0.23946(19) 0.0260(13) Uani 1 1 d . . . . .
H3 H 0.2435 1.5595 0.2252 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2997(3) 1.2755(10) 0.21828(19) 0.0310(14) Uani 1 1 d . . . . .
H4 H 0.3134 1.3036 0.1898 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3214(3) 1.0844(10) 0.2390(2) 0.0304(14) Uani 1 1 d . . . . .
H5 H 0.3508 0.9826 0.2249 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3001(3) 1.0405(9) 0.2808(2) 0.0246(13) Uani 1 1 d . . . . .
H6 H 0.3153 0.9093 0.2949 0.030 Uiso 1 1 calc R U . . .
C7 C 0.2564(2) 1.1892(8) 0.30196(17) 0.0172(10) Uani 1 1 d . . . . .
C8 C 0.2330(3) 1.1202(8) 0.34653(17) 0.0189(11) Uani 1 1 d . . . . .
C9 C 0.5787(3) 0.5739(9) 0.5397(2) 0.0233(12) Uani 1 1 d . . . . .
C10 C 0.6210(3) 0.3995(9) 0.56297(18) 0.0217(12) Uani 1 1 d . . . . .
C11 C 0.6408(3) 0.4378(9) 0.60532(19) 0.0266(13) Uani 1 1 d . . . . .
H11 H 0.6265 0.5698 0.6195 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6811(3) 0.2832(10) 0.6265(2) 0.0318(13) Uani 1 1 d . . . . .
H12 H 0.6937 0.3093 0.6552 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7033(3) 0.0896(10) 0.6059(2) 0.0329(14) Uani 1 1 d . . . . .
H13 H 0.7309 -0.0153 0.6206 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6848(3) 0.0509(9) 0.5634(2) 0.0298(13) Uani 1 1 d . . . . .
H14 H 0.7011 -0.0778 0.5489 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6424(2) 0.2027(9) 0.54236(17) 0.0207(12) Uani 1 1 d . . . . .
C16 C 0.6196(3) 0.1422(9) 0.49744(18) 0.0245(12) Uani 1 1 d . . . . .
C17 C 0.0427(3) 0.3127(9) 0.28105(18) 0.0217(12) Uani 1 1 d . . . . .
C18 C 0.0122(3) 0.4917(10) 0.25302(19) 0.0210(12) Uani 1 1 d . . . . .
C19 C 0.0127(3) 0.4685(10) 0.2092(2) 0.0289(13) Uani 1 1 d . . . . .
H19 H 0.0323 0.3389 0.1968 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0154(3) 0.6351(11) 0.1827(2) 0.0327(14) Uani 1 1 d . . . . .
H20 H -0.0156 0.6174 0.1527 0.039 Uiso 1 1 calc R U . . .
C21 C -0.0430(3) 0.8255(10) 0.2013(2) 0.0334(14) Uani 1 1 d . . . . .
H21 H -0.0604 0.9412 0.1837 0.040 Uiso 1 1 calc R U . . .
C22 C -0.0454(3) 0.8483(9) 0.2452(2) 0.0278(13) Uani 1 1 d . . . . .
H22 H -0.0657 0.9773 0.2573 0.033 Uiso 1 1 calc R U . . .
C23 C -0.0182(3) 0.6835(8) 0.27193(17) 0.0192(11) Uani 1 1 d . . . . .
C24 C -0.0205(3) 0.7235(9) 0.31973(18) 0.0215(12) Uani 1 1 d . . . . .
C25 C 0.4185(3) 0.3257(9) 0.55321(18) 0.0202(11) Uani 1 1 d . . . . .
C26 C 0.3882(2) 0.5072(10) 0.58075(18) 0.0197(12) Uani 1 1 d . . . . .
C27 C 0.3879(3) 0.4810(10) 0.62554(19) 0.0268(13) Uani 1 1 d . . . . .
H27 H 0.4068 0.3500 0.6378 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3602(3) 0.6437(11) 0.65188(18) 0.0300(14) Uani 1 1 d . . . . .
H28 H 0.3613 0.6256 0.6819 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3309(3) 0.8347(10) 0.63380(19) 0.0290(13) Uani 1 1 d . . . . .
H29 H 0.3118 0.9465 0.6516 0.035 Uiso 1 1 calc R U . . .
C30 C 0.3296(3) 0.8604(9) 0.59001(18) 0.0258(13) Uani 1 1 d . . . . .
H30 H 0.3088 0.9893 0.5781 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3583(2) 0.7000(9) 0.56284(17) 0.0203(11) Uani 1 1 d . . . . .
C32 C 0.3615(3) 0.7539(8) 0.51569(17) 0.0189(11) 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 O1 1.957(4) 1_545 ?
Zn1 O9 1.968(4) 1_565 ?
Zn1 O11 1.973(4) . ?
Zn1 O3 1.998(4) . ?
Zn2 O20 2.088(4) . ?
Zn2 O17 2.093(4) . ?
Zn2 O18 2.093(4) . ?
Zn2 O15 2.103(4) . ?
Zn2 O19 2.110(4) . ?
Zn2 O4 2.175(4) . ?
Zn3 O5 1.945(4) . ?
Zn3 O14 1.956(4) 1_565 ?
Zn3 O7 1.959(4) 1_565 ?
Zn3 O16 1.984(4) . ?
Zn4A O23 1.83(3) 4 ?
Zn4A O12 1.93(3) 4_565 ?
Zn4A O19 2.26(3) . ?
Zn4A O21 2.35(3) . ?
Zn4A O18 2.35(3) . ?
Zn4A H19B 1.6063 . ?
O1 C1 1.269(6) . ?
O1 Zn1 1.957(4) 1_565 ?
O2 C1 1.258(7) . ?
O3 C8 1.278(6) . ?
O4 C8 1.250(6) . ?
O5 C9 1.278(7) . ?
O6 C9 1.242(7) . ?
O7 C16 1.270(6) . ?
O7 Zn3 1.959(4) 1_545 ?
O8 C16 1.244(7) . ?
O9 C17 1.274(6) . ?
O9 Zn1 1.968(4) 1_545 ?
O10 C17 1.252(7) . ?
O11 C24 1.272(6) . ?
O12 C24 1.243(6) . ?
O12 Zn4A 1.93(3) 4_465 ?
O13 C25 1.254(6) . ?
O14 C25 1.279(6) . ?
O14 Zn3 1.956(4) 1_545 ?
O15 C32 1.249(6) . ?
O16 C32 1.275(6) . ?
O17 H17A 0.9729 . ?
O17 H17B 0.9672 . ?
O18 H18A 1.1131 . ?
O18 H18B 0.9961 . ?
O19 H19A 1.0863 . ?
O19 H19B 0.8967 . ?
O20 H20A 1.0186 . ?
O20 H20B 0.9581 . ?
O21 H21A 1.0938 . ?
O21 H21B 1.0277 . ?
O22 H22A 1.1736 . ?
O22 H22B 1.1087 . ?
O22 H22C 1.1683 . ?
O23 Zn4A 1.83(3) 4_455 ?
O23 H23A 1.1474 . ?
O23 H23B 1.0723 . ?
O23 H23C 1.0962 . ?
C1 C2 1.491(7) . ?
C2 C3 1.388(8) . ?
C2 C7 1.411(7) . ?
C3 C4 1.386(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.370(8) . ?
C4 H4 0.9400 . ?
C5 C6 1.390(9) . ?
C5 H5 0.9400 . ?
C6 C7 1.391(7) . ?
C6 H6 0.9400 . ?
C7 C8 1.517(7) . ?
C9 C10 1.507(8) . ?
C10 C11 1.392(8) . ?
C10 C15 1.395(8) . ?
C11 C12 1.375(8) . ?
C11 H11 0.9400 . ?
C12 C13 1.383(9) . ?
C12 H12 0.9400 . ?
C13 C14 1.392(9) . ?
C13 H13 0.9400 . ?
C14 C15 1.385(8) . ?
C14 H14 0.9400 . ?
C15 C16 1.510(8) . ?
C17 C18 1.496(8) . ?
C18 C19 1.371(9) . ?
C18 C23 1.411(8) . ?
C19 C20 1.399(9) . ?
C19 H19 0.9400 . ?
C20 C21 1.377(9) . ?
C20 H20 0.9400 . ?
C21 C22 1.375(9) . ?
C21 H21 0.9400 . ?
C22 C23 1.388(8) . ?
C22 H22 0.9400 . ?
C23 C24 1.507(8) . ?
C25 C26 1.496(8) . ?
C26 C31 1.399(8) . ?
C26 C27 1.403(8) . ?
C27 C28 1.375(9) . ?
C27 H27 0.9400 . ?
C28 C29 1.388(9) . ?
C28 H28 0.9400 . ?
C29 C30 1.372(8) . ?
C29 H29 0.9400 . ?
C30 C31 1.390(7) . ?
C30 H30 0.9400 . ?
C31 C32 1.503(7) . ?

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 O9 109.46(15) 1_545 1_565 ?
O1 Zn1 O11 106.96(16) 1_545 . ?
O9 Zn1 O11 115.46(15) 1_565 . ?
O1 Zn1 O3 107.55(15) 1_545 . ?
O9 Zn1 O3 111.88(16) 1_565 . ?
O11 Zn1 O3 105.12(15) . . ?
O20 Zn2 O17 95.43(15) . . ?
O20 Zn2 O18 174.95(16) . . ?
O17 Zn2 O18 87.37(15) . . ?
O20 Zn2 O15 92.11(16) . . ?
O17 Zn2 O15 94.83(16) . . ?
O18 Zn2 O15 91.84(16) . . ?
O20 Zn2 O19 89.38(14) . . ?
O17 Zn2 O19 169.89(17) . . ?
O18 Zn2 O19 87.22(15) . . ?
O15 Zn2 O19 93.86(14) . . ?
O20 Zn2 O4 84.57(14) . . ?
O17 Zn2 O4 88.40(16) . . ?
O18 Zn2 O4 91.32(15) . . ?
O15 Zn2 O4 175.57(14) . . ?
O19 Zn2 O4 83.20(14) . . ?
O5 Zn3 O14 114.41(16) . 1_565 ?
O5 Zn3 O7 108.35(16) . 1_565 ?
O14 Zn3 O7 108.89(16) 1_565 1_565 ?
O5 Zn3 O16 108.25(16) . . ?
O14 Zn3 O16 110.48(15) 1_565 . ?
O7 Zn3 O16 106.12(16) 1_565 . ?
O23 Zn4A O12 101.8(15) 4 4_565 ?
O23 Zn4A O19 167.5(17) 4 . ?
O12 Zn4A O19 81.7(10) 4_565 . ?
O23 Zn4A O21 84.3(11) 4 . ?
O12 Zn4A O21 140.2(15) 4_565 . ?
O19 Zn4A O21 100.8(12) . . ?
O23 Zn4A O18 89.6(11) 4 . ?
O12 Zn4A O18 106.1(12) 4_565 . ?
O19 Zn4A O18 77.9(9) . . ?
O21 Zn4A O18 113.2(12) . . ?
O23 Zn4A H19B 165.1 4 . ?
O12 Zn4A H19B 64.2 4_565 . ?
O19 Zn4A H19B 18.6 . . ?
O21 Zn4A H19B 109.7 . . ?
O18 Zn4A H19B 89.5 . . ?
C1 O1 Zn1 117.7(4) . 1_565 ?
C8 O3 Zn1 121.9(3) . . ?
C8 O4 Zn2 136.9(3) . . ?
C9 O5 Zn3 115.9(4) . . ?
C16 O7 Zn3 126.0(4) . 1_545 ?
C17 O9 Zn1 108.9(4) . 1_545 ?
C24 O11 Zn1 124.0(4) . . ?
C24 O12 Zn4A 112.4(9) . 4_465 ?
C25 O14 Zn3 115.5(3) . 1_545 ?
C32 O15 Zn2 127.6(3) . . ?
C32 O16 Zn3 125.3(3) . . ?
Zn2 O17 H17A 106.4 . . ?
Zn2 O17 H17B 131.3 . . ?
H17A O17 H17B 106.7 . . ?
Zn2 O18 Zn4A 96.2(7) . . ?
Zn2 O18 H18A 116.3 . . ?
Zn4A O18 H18A 126.6 . . ?
Zn2 O18 H18B 136.3 . . ?
Zn4A O18 H18B 80.4 . . ?
H18A O18 H18B 99.3 . . ?
Zn2 O19 Zn4A 98.7(8) . . ?
Zn2 O19 H19A 101.3 . . ?
Zn4A O19 H19A 81.5 . . ?
Zn2 O19 H19B 119.1 . . ?
Zn4A O19 H19B 34.9 . . ?
H19A O19 H19B 103.9 . . ?
Zn2 O20 H20A 122.0 . . ?
Zn2 O20 H20B 113.1 . . ?
H20A O20 H20B 108.4 . . ?
Zn4A O21 H21A 121.4 . . ?
Zn4A O21 H21B 73.3 . . ?
H21A O21 H21B 121.0 . . ?
H22A O22 H22B 132.2 . . ?
H22A O22 H22C 116.1 . . ?
H22B O22 H22C 96.9 . . ?
Zn4A O23 H23A 80.0 4_455 . ?
Zn4A O23 H23B 139.6 4_455 . ?
H23A O23 H23B 87.9 . . ?
Zn4A O23 H23C 62.5 4_455 . ?
H23A O23 H23C 131.5 . . ?
H23B O23 H23C 101.0 . . ?
O2 C1 O1 124.3(5) . . ?
O2 C1 C2 119.6(5) . . ?
O1 C1 C2 116.0(5) . . ?
C3 C2 C7 118.3(5) . . ?
C3 C2 C1 119.6(5) . . ?
C7 C2 C1 122.0(5) . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 119.6(5) . . ?
C6 C7 C8 116.5(5) . . ?
C2 C7 C8 123.9(5) . . ?
O4 C8 O3 123.6(5) . . ?
O4 C8 C7 117.0(5) . . ?
O3 C8 C7 119.3(4) . . ?
O6 C9 O5 124.8(5) . . ?
O6 C9 C10 119.2(5) . . ?
O5 C9 C10 115.9(5) . . ?
C11 C10 C15 119.3(5) . . ?
C11 C10 C9 119.7(5) . . ?
C15 C10 C9 121.0(5) . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.7(6) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C10 120.3(5) . . ?
C14 C15 C16 117.3(5) . . ?
C10 C15 C16 122.4(5) . . ?
O8 C16 O7 121.9(5) . . ?
O8 C16 C15 118.7(5) . . ?
O7 C16 C15 119.4(5) . . ?
O10 C17 O9 122.8(5) . . ?
O10 C17 C18 119.2(5) . . ?
O9 C17 C18 118.0(5) . . ?
C19 C18 C23 119.9(5) . . ?
C19 C18 C17 120.4(5) . . ?
C23 C18 C17 119.6(5) . . ?
C18 C19 C20 120.9(6) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 118.9(6) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.9(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 118.5(5) . . ?
C22 C23 C24 118.0(5) . . ?
C18 C23 C24 123.4(5) . . ?
O12 C24 O11 123.7(5) . . ?
O12 C24 C23 117.7(5) . . ?
O11 C24 C23 118.4(5) . . ?
O13 C25 O14 123.5(5) . . ?
O13 C25 C26 118.8(5) . . ?
O14 C25 C26 117.7(5) . . ?
C31 C26 C27 119.0(5) . . ?
C31 C26 C25 121.5(5) . . ?
C27 C26 C25 119.5(5) . . ?
C28 C27 C26 121.1(6) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.1(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 121.4(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 118.9(5) . . ?
C30 C31 C32 117.8(5) . . ?
C26 C31 C32 123.0(5) . . ?
O15 C32 O16 123.4(5) . . ?
O15 C32 C31 119.2(5) . . ?
O16 C32 C31 117.2(4) . . ?

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
Zn1 O1 C1 O2 1.9(7) 1_565 . . . ?
Zn1 O1 C1 C2 -176.6(3) 1_565 . . . ?
O2 C1 C2 C3 -156.9(5) . . . . ?
O1 C1 C2 C3 21.7(7) . . . . ?
O2 C1 C2 C7 19.4(7) . . . . ?
O1 C1 C2 C7 -162.0(5) . . . . ?
C7 C2 C3 C4 0.1(8) . . . . ?
C1 C2 C3 C4 176.5(5) . . . . ?
C2 C3 C4 C5 -1.3(9) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C4 C5 C6 C7 0.3(9) . . . . ?
C5 C6 C7 C2 -1.5(8) . . . . ?
C5 C6 C7 C8 176.7(5) . . . . ?
C3 C2 C7 C6 1.3(7) . . . . ?
C1 C2 C7 C6 -175.0(5) . . . . ?
C3 C2 C7 C8 -176.8(5) . . . . ?
C1 C2 C7 C8 6.9(8) . . . . ?
Zn2 O4 C8 O3 19.1(8) . . . . ?
Zn2 O4 C8 C7 -156.6(4) . . . . ?
Zn1 O3 C8 O4 -144.2(4) . . . . ?
Zn1 O3 C8 C7 31.4(6) . . . . ?
C6 C7 C8 O4 61.8(6) . . . . ?
C2 C7 C8 O4 -120.0(5) . . . . ?
C6 C7 C8 O3 -114.0(5) . . . . ?
C2 C7 C8 O3 64.1(7) . . . . ?
Zn3 O5 C9 O6 -1.0(7) . . . . ?
Zn3 O5 C9 C10 175.9(3) . . . . ?
O6 C9 C10 C11 155.5(5) . . . . ?
O5 C9 C10 C11 -21.6(7) . . . . ?
O6 C9 C10 C15 -22.5(8) . . . . ?
O5 C9 C10 C15 160.4(5) . . . . ?
C15 C10 C11 C12 0.1(8) . . . . ?
C9 C10 C11 C12 -178.0(5) . . . . ?
C10 C11 C12 C13 0.9(9) . . . . ?
C11 C12 C13 C14 0.1(9) . . . . ?
C12 C13 C14 C15 -2.2(9) . . . . ?
C13 C14 C15 C10 3.2(8) . . . . ?
C13 C14 C15 C16 -175.3(5) . . . . ?
C11 C10 C15 C14 -2.2(8) . . . . ?
C9 C10 C15 C14 175.9(5) . . . . ?
C11 C10 C15 C16 176.2(5) . . . . ?
C9 C10 C15 C16 -5.7(8) . . . . ?
Zn3 O7 C16 O8 150.8(4) 1_545 . . . ?
Zn3 O7 C16 C15 -25.7(7) 1_545 . . . ?
C14 C15 C16 O8 -68.6(7) . . . . ?
C10 C15 C16 O8 113.0(6) . . . . ?
C14 C15 C16 O7 108.0(6) . . . . ?
C10 C15 C16 O7 -70.4(7) . . . . ?
Zn1 O9 C17 O10 3.2(6) 1_545 . . . ?
Zn1 O9 C17 C18 -175.8(4) 1_545 . . . ?
O10 C17 C18 C19 -161.3(5) . . . . ?
O9 C17 C18 C19 17.7(7) . . . . ?
O10 C17 C18 C23 17.6(7) . . . . ?
O9 C17 C18 C23 -163.4(5) . . . . ?
C23 C18 C19 C20 1.3(8) . . . . ?
C17 C18 C19 C20 -179.8(5) . . . . ?
C18 C19 C20 C21 0.9(9) . . . . ?
C19 C20 C21 C22 -2.6(9) . . . . ?
C20 C21 C22 C23 2.0(9) . . . . ?
C21 C22 C23 C18 0.2(8) . . . . ?
C21 C22 C23 C24 178.0(5) . . . . ?
C19 C18 C23 C22 -1.8(8) . . . . ?
C17 C18 C23 C22 179.3(5) . . . . ?
C19 C18 C23 C24 -179.5(5) . . . . ?
C17 C18 C23 C24 1.6(7) . . . . ?
Zn4A O12 C24 O11 25.9(11) 4_465 . . . ?
Zn4A O12 C24 C23 -149.3(10) 4_465 . . . ?
Zn1 O11 C24 O12 -159.4(4) . . . . ?
Zn1 O11 C24 C23 15.8(6) . . . . ?
C22 C23 C24 O12 78.1(6) . . . . ?
C18 C23 C24 O12 -104.2(6) . . . . ?
C22 C23 C24 O11 -97.3(6) . . . . ?
C18 C23 C24 O11 80.3(7) . . . . ?
Zn3 O14 C25 O13 -0.1(7) 1_545 . . . ?
Zn3 O14 C25 C26 178.2(3) 1_545 . . . ?
O13 C25 C26 C31 -20.1(7) . . . . ?
O14 C25 C26 C31 161.6(5) . . . . ?
O13 C25 C26 C27 157.9(5) . . . . ?
O14 C25 C26 C27 -20.4(7) . . . . ?
C31 C26 C27 C28 -1.7(8) . . . . ?
C25 C26 C27 C28 -179.7(5) . . . . ?
C26 C27 C28 C29 1.5(8) . . . . ?
C27 C28 C29 C30 -0.1(8) . . . . ?
C28 C29 C30 C31 -1.1(8) . . . . ?
C29 C30 C31 C26 0.8(8) . . . . ?
C29 C30 C31 C32 -173.4(5) . . . . ?
C27 C26 C31 C30 0.5(7) . . . . ?
C25 C26 C31 C30 178.5(5) . . . . ?
C27 C26 C31 C32 174.4(5) . . . . ?
C25 C26 C31 C32 -7.6(7) . . . . ?
Zn2 O15 C32 O16 -14.7(7) . . . . ?
Zn2 O15 C32 C31 160.4(4) . . . . ?
Zn3 O16 C32 O15 148.7(4) . . . . ?
Zn3 O16 C32 C31 -26.5(6) . . . . ?
C30 C31 C32 O15 -70.8(6) . . . . ?
C26 C31 C32 O15 115.2(6) . . . . ?
C30 C31 C32 O16 104.6(6) . . . . ?
C26 C31 C32 O16 -69.4(6) . . . . ?

_refine_diff_density_max         0.299
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.063

