# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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 1912871'
loop_
_audit_author_name
_audit_author_address
'Yuan-Chun He'
;Qufu Normal University
China
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-08-06 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         'C32 H25 O17.5 Zn3, 1.5(H2 O)'
_chemical_formula_sum            'C32 H28 O19 Zn3'
_chemical_formula_weight         912.65

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.8578(11)
_cell_length_b                   11.1514(8)
_cell_length_c                   14.9194(11)
_cell_angle_alpha                71.686(6)
_cell_angle_beta                 87.796(6)
_cell_angle_gamma                72.756(6)
_cell_volume                     1634.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3074
_cell_measurement_theta_min      2.9408
_cell_measurement_theta_max      29.0775

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.273
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_T_max  0.635
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            9919
_diffrn_reflns_av_unetI/netI     0.1323
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.947
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             5738
_reflns_number_gt                3757
_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       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5738
_refine_ls_number_parameters     524
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.027
_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 0.22304(6) 0.75786(6) 0.11930(5) 0.0255(2) Uani 1 1 d . . . . .
Zn2 Zn 0.50990(6) 0.74650(6) 0.07169(5) 0.0269(2) Uani 1 1 d . . . . .
Zn3A Zn 0.41367(19) 0.53348(19) 0.29089(14) 0.0231(5) Uani 0.5 1 d . . P A 1
Zn3B Zn 0.41860(18) 0.50371(19) 0.25046(15) 0.0274(5) Uani 0.5 1 d . . P A 2
C1 C 0.1203(6) 0.5896(5) 0.2528(4) 0.0265(15) Uani 1 1 d . . . . .
C2 C 0.0177(6) 0.5352(5) 0.3011(5) 0.0289(16) Uani 1 1 d . . . . .
C3 C -0.1054(6) 0.5790(5) 0.2579(5) 0.0328(17) Uani 1 1 d . . . . .
H3 H -0.123377 0.641293 0.197861 0.039 Uiso 1 1 calc R U . . .
C4 C -0.2024(6) 0.5293(5) 0.3050(4) 0.0294(16) Uani 1 1 d . . . . .
C5 C -0.1726(6) 0.4358(5) 0.3948(4) 0.0292(16) Uani 1 1 d . . . . .
H5 H -0.237019 0.403037 0.426670 0.035 Uiso 1 1 calc R U . . .
C6 C -0.0497(6) 0.3907(5) 0.4376(4) 0.0278(15) Uani 1 1 d . . . . .
C7 C 0.0464(6) 0.4403(6) 0.3895(4) 0.0306(16) Uani 1 1 d . . . . .
H7 H 0.130045 0.409574 0.416866 0.037 Uiso 1 1 calc R U . . .
C8 C -0.3336(6) 0.5732(5) 0.2580(4) 0.0302(16) Uani 1 1 d . . . . .
C9 C -0.0254(6) 0.2871(6) 0.5335(4) 0.0317(16) Uani 1 1 d . . . . .
H9A H -0.082321 0.320872 0.577490 0.038 Uiso 1 1 calc R U . . .
H9B H -0.044394 0.209208 0.529531 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1355(6) 0.1667(5) 0.6577(4) 0.0268(15) Uani 1 1 d . . . . .
C11 C 0.0492(6) 0.1153(5) 0.7160(4) 0.0254(15) Uani 1 1 d . . . . .
H11 H -0.036225 0.136844 0.694310 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0903(6) 0.0322(5) 0.8063(4) 0.0286(15) Uani 1 1 d . . . . .
H12 H 0.031519 -0.001210 0.845598 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2182(6) -0.0033(5) 0.8403(4) 0.0251(14) Uani 1 1 d . . . . .
C14 C 0.3022(6) 0.0510(6) 0.7798(4) 0.0299(15) Uani 1 1 d . . . . .
H14 H 0.387797 0.029640 0.801044 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2631(6) 0.1347(6) 0.6901(5) 0.0305(16) Uani 1 1 d . . . . .
H15 H 0.321259 0.169917 0.651171 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2626(6) -0.0966(6) 0.9361(5) 0.0309(16) Uani 1 1 d . . . . .
C17 C 0.3333(6) 0.9005(5) 0.2001(4) 0.0282(16) Uani 1 1 d . . . . .
C18 C 0.3386(6) 0.9717(6) 0.2672(4) 0.0273(15) Uani 1 1 d . . . . .
C19 C 0.3688(6) 1.0933(6) 0.2401(4) 0.0287(15) Uani 1 1 d . . . . .
H19 H 0.383979 1.131341 0.177326 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3759(6) 1.1554(6) 0.3043(5) 0.0307(15) Uani 1 1 d . . . . .
C21 C 0.3574(6) 1.0988(7) 0.3990(5) 0.0386(17) Uani 1 1 d . . . . .
H21 H 0.363169 1.141644 0.442313 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3305(6) 0.9787(7) 0.4295(5) 0.0365(17) Uani 1 1 d . . . . .
C23 C 0.3180(6) 0.9197(6) 0.3638(5) 0.0362(18) Uani 1 1 d . . . . .
H23 H 0.294904 0.841884 0.383789 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4041(6) 1.2885(7) 0.2734(6) 0.0387(18) Uani 1 1 d . . . . .
C25 C 0.3170(7) 0.9149(8) 0.5327(4) 0.0437(19) Uani 1 1 d . . . . .
H25A H 0.368460 0.822544 0.552263 0.052 Uiso 1 1 calc R U . . .
H25B H 0.347538 0.958835 0.569914 0.052 Uiso 1 1 calc R U . . .
C26 C 0.1564(6) 0.8548(5) 0.6353(4) 0.0248(14) Uani 1 1 d . . . . .
C27 C 0.0287(6) 0.8591(6) 0.6456(4) 0.0283(15) Uani 1 1 d . . . . .
H27 H -0.033130 0.912376 0.596676 0.034 Uiso 1 1 calc R U . . .
C28 C -0.0071(6) 0.7834(6) 0.7295(5) 0.0313(16) Uani 1 1 d . . . . .
H28 H -0.092663 0.783527 0.736072 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0844(6) 0.7075(6) 0.8038(4) 0.0329(17) Uani 1 1 d . . . . .
C30 C 0.2103(6) 0.7101(6) 0.7938(5) 0.0349(17) Uani 1 1 d . . . . .
H30 H 0.271400 0.661596 0.844078 0.042 Uiso 1 1 calc R U . . .
C31 C 0.2469(6) 0.7839(6) 0.7101(4) 0.0313(16) Uani 1 1 d . . . . .
H31 H 0.331935 0.785905 0.704126 0.038 Uiso 1 1 calc R U . . .
C32 C 0.0502(7) 0.6163(6) 0.8890(5) 0.0398(19) Uani 1 1 d . . . . .
O1 O 0.2243(4) 0.5640(4) 0.2973(3) 0.0413(13) Uani 1 1 d . . . . .
O2 O 0.0954(4) 0.6647(4) 0.1656(3) 0.0273(10) Uani 1 1 d . . . . .
O3 O -0.3493(4) 0.6497(4) 0.1753(3) 0.0406(13) Uani 1 1 d . . . . .
O4 O -0.4205(4) 0.5326(5) 0.3058(3) 0.0516(16) Uani 1 1 d . . . . .
O5 O 0.3824(4) -0.1485(4) 0.9547(3) 0.0368(12) Uani 1 1 d . . . . .
O6 O 0.1774(4) -0.1209(4) 0.9941(3) 0.0392(13) Uani 1 1 d . . . . .
O7 O 0.1040(4) 0.2522(4) 0.5670(3) 0.0325(11) Uani 1 1 d . . . . .
O8 O 0.2473(4) 0.8434(4) 0.2116(3) 0.0387(12) Uani 1 1 d . . . . .
O9 O 0.4142(4) 0.8986(4) 0.1381(3) 0.0300(11) Uani 1 1 d . . . . .
O10 O 0.4032(5) 1.3484(5) 0.1882(4) 0.0521(14) Uani 1 1 d . . . . .
O11 O 0.4289(5) 1.3301(4) 0.3373(4) 0.0446(12) Uani 1 1 d . . . . .
O12 O 0.1275(5) 0.5472(5) 0.9558(4) 0.0589(17) Uani 1 1 d . . . . .
O13 O -0.0706(5) 0.6166(5) 0.8875(4) 0.0573(17) Uani 1 1 d . . . . .
H13 H -0.083261 0.563886 0.936687 0.086 Uiso 1 1 calc R U . . .
O14 O 0.1847(4) 0.9250(4) 0.5476(3) 0.0371(12) Uani 1 1 d . . . . .
O4WA O 0.3909(10) 0.5704(13) 0.4201(8) 0.069(4) Uani 0.5 1 d . . P A 1
H4WA H 0.409954 0.492385 0.475478 0.103 Uiso 0.5 1 d R U P A 1
H4WB H 0.303160 0.612728 0.433297 0.103 Uiso 0.5 1 d R U P A 1
O4WB O 0.4094(15) 0.3614(13) 0.5178(8) 0.099(5) Uani 0.5 1 d . . P B 2
H4WC H 0.351274 0.341588 0.494004 0.149 Uiso 0.5 1 d R U P B 2
H4WD H 0.407815 0.437458 0.480784 0.149 Uiso 0.5 1 d R U P B 2
O15A O 0.3928(14) 0.6279(17) 0.1181(9) 0.023(3) Uani 0.5 1 d . U P A 2
115B H 0.388361 0.581176 0.073229 0.027 Uiso 0.5 1 calc R U P A 2
O2W O 0.6020(5) 0.6041(4) 0.0027(4) 0.0438(13) Uani 1 1 d D . . . .
O1W O 0.6243(4) 0.8635(4) 0.0110(3) 0.0415(13) Uani 1 1 d D . . . .
O3W O 0.8897(5) 0.8179(6) 0.0110(5) 0.0675(17) Uani 1 1 d G . . . .
H3WA H 0.950495 0.750556 0.041623 0.101 Uiso 1 1 d G U . . .
H3WB H 0.917734 0.883215 0.005863 0.101 Uiso 1 1 d G U . . .
O15 O 0.3954(14) 0.6238(18) 0.1502(9) 0.023(3) Uani 0.5 1 d . U P A 1
H15A H 0.397873 0.557334 0.119437 0.027 Uiso 0.5 1 calc R U P A 1
H2WA H 0.6858(18) 0.565(5) 0.021(4) 0.034 Uiso 1 1 d D U . . .
H2WB H 0.598(6) 0.624(6) -0.0607(10) 0.034 Uiso 1 1 d D U . . .
H1WA H 0.599(5) 0.939(4) -0.038(3) 0.034 Uiso 1 1 d D U . . .
H1WB H 0.7087(16) 0.825(5) 0.028(4) 0.034 Uiso 1 1 d D 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 O6 1.910(4) 1_564 ?
Zn1 O2 1.950(4) . ?
Zn1 O8 1.969(5) . ?
Zn1 O15 1.981(14) . ?
Zn1 O15A 1.981(14) . ?
Zn2 O3 2.011(4) 1_655 ?
Zn2 O15A 2.049(18) . ?
Zn2 O1W 2.049(4) . ?
Zn2 O5 2.067(4) 1_564 ?
Zn2 O2W 2.142(5) . ?
Zn2 O15 2.163(17) . ?
Zn2 O9 2.207(4) . ?
Zn3A O4 1.819(5) 1_655 ?
Zn3A O1 1.986(5) . ?
Zn3A O15 2.011(13) . ?
Zn3A O4WA 2.085(11) . ?
Zn3A O11 2.110(5) 1_545 ?
Zn3B O11 1.936(5) 1_545 ?
Zn3B O15A 1.997(14) . ?
Zn3B O4 2.109(6) 1_655 ?
Zn3B O1 2.175(5) . ?
Zn3B O10 2.255(6) 1_545 ?
C1 O1 1.242(7) . ?
C1 O2 1.295(7) . ?
C1 C2 1.481(8) . ?
C2 C7 1.383(8) . ?
C2 C3 1.386(9) . ?
C3 C4 1.399(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(8) . ?
C4 C8 1.487(9) . ?
C5 C6 1.382(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(8) . ?
C6 C9 1.503(8) . ?
C7 H7 0.9300 . ?
C8 O3 1.244(7) . ?
C8 O4 1.266(7) . ?
C9 O7 1.408(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O7 1.374(7) . ?
C10 C11 1.380(8) . ?
C10 C15 1.389(9) . ?
C11 C12 1.375(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(8) . ?
C13 C16 1.476(8) . ?
C14 C15 1.366(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O5 1.259(7) . ?
C16 O6 1.272(7) . ?
C17 O9 1.252(7) . ?
C17 O8 1.256(7) . ?
C17 C18 1.472(9) . ?
C18 C23 1.410(8) . ?
C18 C19 1.421(8) . ?
C19 C20 1.362(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(9) . ?
C20 C24 1.528(9) . ?
C21 C22 1.387(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(10) . ?
C22 C25 1.501(8) . ?
C23 H23 0.9300 . ?
C24 O10 1.235(8) . ?
C24 O11 1.252(9) . ?
C25 O14 1.422(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O14 1.373(7) . ?
C26 C27 1.378(8) . ?
C26 C31 1.381(8) . ?
C27 C28 1.387(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(9) . ?
C29 C32 1.471(8) . ?
C30 C31 1.380(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O12 1.220(8) . ?
C32 O13 1.311(8) . ?
O13 H13 0.8200 . ?
O4WA H4WA 0.9682 . ?
O4WA H4WB 0.9734 . ?
O4WB H4WC 0.8498 . ?
O4WB H4WD 0.8498 . ?
O15A 115B 0.9800 . ?
O2W H2WA 0.895(10) . ?
O2W H2WB 0.901(10) . ?
O1W H1WA 0.896(10) . ?
O1W H1WB 0.896(10) . ?
O3W H3WA 0.8498 . ?
O3W H3WB 0.8501 . ?
O15 H15A 0.9800 . ?

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
O6 Zn1 O2 112.42(18) 1_564 . ?
O6 Zn1 O8 113.0(2) 1_564 . ?
O2 Zn1 O8 107.99(17) . . ?
O6 Zn1 O15 120.3(4) 1_564 . ?
O2 Zn1 O15 107.1(5) . . ?
O8 Zn1 O15 94.3(5) . . ?
O6 Zn1 O15A 108.1(4) 1_564 . ?
O2 Zn1 O15A 109.5(5) . . ?
O8 Zn1 O15A 105.6(5) . . ?
O3 Zn2 O15A 97.7(4) 1_655 . ?
O3 Zn2 O1W 86.58(17) 1_655 . ?
O15A Zn2 O1W 173.8(4) . . ?
O3 Zn2 O5 173.10(16) 1_655 1_564 ?
O1W Zn2 O5 87.28(18) . 1_564 ?
O3 Zn2 O2W 87.5(2) 1_655 . ?
O15A Zn2 O2W 83.7(5) . . ?
O1W Zn2 O2W 92.0(2) . . ?
O5 Zn2 O2W 89.58(19) 1_564 . ?
O3 Zn2 O15 88.7(4) 1_655 . ?
O1W Zn2 O15 173.9(4) . . ?
O5 Zn2 O15 97.6(4) 1_564 . ?
O2W Zn2 O15 91.8(5) . . ?
O3 Zn2 O9 93.92(19) 1_655 . ?
O15A Zn2 O9 97.4(4) . . ?
O1W Zn2 O9 86.77(18) . . ?
O5 Zn2 O9 88.88(17) 1_564 . ?
O2W Zn2 O9 178.05(16) . . ?
O15 Zn2 O9 89.6(4) . . ?
O4 Zn3A O1 164.7(3) 1_655 . ?
O4 Zn3A O15 95.7(5) 1_655 . ?
O1 Zn3A O15 91.6(5) . . ?
O4 Zn3A O4WA 84.7(3) 1_655 . ?
O1 Zn3A O4WA 81.4(3) . . ?
O15 Zn3A O4WA 142.7(6) . . ?
O4 Zn3A O11 102.8(2) 1_655 1_545 ?
O1 Zn3A O11 85.81(19) . 1_545 ?
O15 Zn3A O11 116.5(6) . 1_545 ?
O4WA Zn3A O11 99.6(4) . 1_545 ?
O11 Zn3B O15A 149.3(6) 1_545 . ?
O11 Zn3B O4 98.9(2) 1_545 1_655 ?
O11 Zn3B O1 85.26(19) 1_545 . ?
O15A Zn3B O1 99.8(4) . . ?
O4 Zn3B O1 123.3(2) 1_655 . ?
O11 Zn3B O10 62.5(2) 1_545 1_545 ?
O4 Zn3B O10 131.3(2) 1_655 1_545 ?
O1 Zn3B O10 100.8(2) . 1_545 ?
O1 C1 O2 123.0(5) . . ?
O1 C1 C2 119.4(5) . . ?
O2 C1 C2 117.6(6) . . ?
C7 C2 C3 120.7(5) . . ?
C7 C2 C1 119.2(6) . . ?
C3 C2 C1 120.1(5) . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 C8 121.1(5) . . ?
C3 C4 C8 119.9(5) . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.0(5) . . ?
C5 C6 C9 117.9(5) . . ?
C7 C6 C9 123.1(6) . . ?
C2 C7 C6 120.2(6) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O3 C8 O4 125.5(6) . . ?
O3 C8 C4 116.9(5) . . ?
O4 C8 C4 117.6(5) . . ?
O7 C9 C6 110.8(5) . . ?
O7 C9 H9A 109.5 . . ?
C6 C9 H9A 109.5 . . ?
O7 C9 H9B 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O7 C10 C11 124.2(6) . . ?
O7 C10 C15 115.5(5) . . ?
C11 C10 C15 120.3(6) . . ?
C12 C11 C10 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.5(5) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 117.3(5) . . ?
C14 C13 C16 121.6(6) . . ?
C12 C13 C16 121.1(5) . . ?
C15 C14 C13 122.2(6) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C10 119.2(5) . . ?
C14 C15 H15 120.4 . . ?
C10 C15 H15 120.4 . . ?
O5 C16 O6 124.2(6) . . ?
O5 C16 C13 117.8(5) . . ?
O6 C16 C13 118.0(6) . . ?
O9 C17 O8 125.0(6) . . ?
O9 C17 C18 118.9(5) . . ?
O8 C17 C18 116.1(5) . . ?
C23 C18 C19 116.1(6) . . ?
C23 C18 C17 121.2(5) . . ?
C19 C18 C17 122.7(5) . . ?
C20 C19 C18 121.3(6) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 120.4(6) . . ?
C19 C20 C24 120.7(6) . . ?
C21 C20 C24 118.9(6) . . ?
C22 C21 C20 120.5(7) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 118.7(6) . . ?
C23 C22 C25 121.1(6) . . ?
C21 C22 C25 120.2(7) . . ?
C22 C23 C18 122.9(6) . . ?
C22 C23 H23 118.6 . . ?
C18 C23 H23 118.6 . . ?
O10 C24 O11 123.4(6) . . ?
O10 C24 C20 119.4(7) . . ?
O11 C24 C20 117.2(7) . . ?
O10 C24 Zn3B 69.5(4) . 1_565 ?
O11 C24 Zn3B 54.7(3) . 1_565 ?
C20 C24 Zn3B 168.0(5) . 1_565 ?
O14 C25 C22 108.9(5) . . ?
O14 C25 H25A 109.9 . . ?
C22 C25 H25A 109.9 . . ?
O14 C25 H25B 109.9 . . ?
C22 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
O14 C26 C27 115.6(5) . . ?
O14 C26 C31 123.9(5) . . ?
C27 C26 C31 120.5(5) . . ?
C26 C27 C28 119.5(6) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 120.2(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.3(5) . . ?
C30 C29 C32 120.0(6) . . ?
C28 C29 C32 120.4(6) . . ?
C29 C30 C31 120.7(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C26 119.5(6) . . ?
C30 C31 H31 120.2 . . ?
C26 C31 H31 120.2 . . ?
O12 C32 O13 122.9(6) . . ?
O12 C32 C29 122.7(6) . . ?
O13 C32 C29 114.3(6) . . ?
C1 O1 Zn3A 146.3(5) . . ?
C1 O1 Zn3B 127.7(5) . . ?
C1 O2 Zn1 113.0(4) . . ?
C8 O3 Zn2 139.3(4) . 1_455 ?
C8 O4 Zn3A 140.1(5) . 1_455 ?
C8 O4 Zn3B 125.7(5) . 1_455 ?
Zn3A O4 Zn3B 20.92(9) 1_455 1_455 ?
C16 O5 Zn2 138.7(4) . 1_546 ?
C16 O6 Zn1 121.8(4) . 1_546 ?
C10 O7 C9 116.3(4) . . ?
C17 O8 Zn1 119.1(4) . . ?
C17 O9 Zn2 132.0(4) . . ?
C24 O10 Zn3B 79.6(4) . 1_565 ?
C24 O11 Zn3B 93.4(4) . 1_565 ?
C24 O11 Zn3A 113.9(5) . 1_565 ?
C32 O13 H13 109.5 . . ?
C26 O14 C25 116.9(5) . . ?
Zn3A O4WA H4WA 115.2 . . ?
Zn3A O4WA H4WB 116.3 . . ?
H4WA O4WA H4WB 97.9 . . ?
H4WC O4WB H4WD 104.5 . . ?
Zn1 O15A Zn3B 102.6(6) . . ?
Zn1 O15A Zn2 102.4(8) . . ?
Zn3B O15A Zn2 120.0(8) . . ?
Zn1 O15A 115B 110.3 . . ?
Zn3B O15A 115B 110.3 . . ?
Zn2 O15A 115B 110.3 . . ?
Zn2 O2W H2WA 113(4) . . ?
Zn2 O2W H2WB 122(4) . . ?
H2WA O2W H2WB 105(6) . . ?
Zn2 O1W H1WA 125(4) . . ?
Zn2 O1W H1WB 114(4) . . ?
H1WA O1W H1WB 119(5) . . ?
H3WA O3W H3WB 104.5 . . ?
Zn1 O15 Zn3A 107.8(6) . . ?
Zn1 O15 Zn2 98.5(7) . . ?
Zn3A O15 Zn2 125.3(8) . . ?
Zn1 O15 H15A 108.0 . . ?
Zn3A O15 H15A 108.0 . . ?
Zn2 O15 H15A 108.0 . . ?

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
O1 C1 C2 C7 -10.2(9) . . . . ?
O2 C1 C2 C7 171.1(6) . . . . ?
O1 C1 C2 C3 169.8(6) . . . . ?
O2 C1 C2 C3 -8.9(9) . . . . ?
C7 C2 C3 C4 1.5(10) . . . . ?
C1 C2 C3 C4 -178.5(6) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
C2 C3 C4 C8 -178.3(6) . . . . ?
C3 C4 C5 C6 -0.6(10) . . . . ?
C8 C4 C5 C6 177.5(6) . . . . ?
C4 C5 C6 C7 0.1(10) . . . . ?
C4 C5 C6 C9 -178.4(6) . . . . ?
C3 C2 C7 C6 -2.1(10) . . . . ?
C1 C2 C7 C6 178.0(6) . . . . ?
C5 C6 C7 C2 1.3(10) . . . . ?
C9 C6 C7 C2 179.7(6) . . . . ?
C5 C4 C8 O3 -175.0(6) . . . . ?
C3 C4 C8 O3 3.1(10) . . . . ?
C5 C4 C8 O4 6.6(10) . . . . ?
C3 C4 C8 O4 -175.2(6) . . . . ?
C5 C6 C9 O7 -179.9(6) . . . . ?
C7 C6 C9 O7 1.7(9) . . . . ?
O7 C10 C11 C12 -178.9(5) . . . . ?
C15 C10 C11 C12 0.0(9) . . . . ?
C10 C11 C12 C13 -0.9(9) . . . . ?
C11 C12 C13 C14 1.2(9) . . . . ?
C11 C12 C13 C16 -177.7(6) . . . . ?
C12 C13 C14 C15 -0.7(9) . . . . ?
C16 C13 C14 C15 178.2(6) . . . . ?
C13 C14 C15 C10 -0.2(10) . . . . ?
O7 C10 C15 C14 179.6(5) . . . . ?
C11 C10 C15 C14 0.6(10) . . . . ?
C14 C13 C16 O5 -15.2(9) . . . . ?
C12 C13 C16 O5 163.6(6) . . . . ?
C14 C13 C16 O6 165.8(6) . . . . ?
C12 C13 C16 O6 -15.4(9) . . . . ?
O9 C17 C18 C23 -139.8(6) . . . . ?
O8 C17 C18 C23 38.9(8) . . . . ?
O9 C17 C18 C19 38.1(9) . . . . ?
O8 C17 C18 C19 -143.3(6) . . . . ?
C23 C18 C19 C20 -0.6(9) . . . . ?
C17 C18 C19 C20 -178.5(6) . . . . ?
C18 C19 C20 C21 1.9(10) . . . . ?
C18 C19 C20 C24 -178.0(6) . . . . ?
C19 C20 C21 C22 -0.5(10) . . . . ?
C24 C20 C21 C22 179.4(6) . . . . ?
C20 C21 C22 C23 -2.3(10) . . . . ?
C20 C21 C22 C25 177.0(6) . . . . ?
C21 C22 C23 C18 3.7(10) . . . . ?
C25 C22 C23 C18 -175.6(6) . . . . ?
C19 C18 C23 C22 -2.3(9) . . . . ?
C17 C18 C23 C22 175.6(6) . . . . ?
C19 C20 C24 O10 9.7(9) . . . . ?
C21 C20 C24 O10 -170.2(6) . . . . ?
C19 C20 C24 O11 -169.3(6) . . . . ?
C21 C20 C24 O11 10.8(9) . . . . ?
C19 C20 C24 Zn3B 146(2) . . . 1_565 ?
C21 C20 C24 Zn3B -34(3) . . . 1_565 ?
C23 C22 C25 O14 -72.4(8) . . . . ?
C21 C22 C25 O14 108.3(7) . . . . ?
O14 C26 C27 C28 175.3(5) . . . . ?
C31 C26 C27 C28 -5.0(9) . . . . ?
C26 C27 C28 C29 2.3(9) . . . . ?
C27 C28 C29 C30 1.2(10) . . . . ?
C27 C28 C29 C32 -173.5(6) . . . . ?
C28 C29 C30 C31 -2.0(10) . . . . ?
C32 C29 C30 C31 172.7(6) . . . . ?
C29 C30 C31 C26 -0.6(10) . . . . ?
O14 C26 C31 C30 -176.1(6) . . . . ?
C27 C26 C31 C30 4.2(10) . . . . ?
C30 C29 C32 O12 4.9(11) . . . . ?
C28 C29 C32 O12 179.6(7) . . . . ?
C30 C29 C32 O13 -175.7(7) . . . . ?
C28 C29 C32 O13 -1.0(10) . . . . ?
O2 C1 O1 Zn3A -33.3(12) . . . . ?
C2 C1 O1 Zn3A 148.1(6) . . . . ?
O2 C1 O1 Zn3B -46.6(8) . . . . ?
C2 C1 O1 Zn3B 134.9(5) . . . . ?
O1 C1 O2 Zn1 -10.4(8) . . . . ?
C2 C1 O2 Zn1 168.2(4) . . . . ?
O4 C8 O3 Zn2 -1.5(11) . . . 1_455 ?
C4 C8 O3 Zn2 -179.8(5) . . . 1_455 ?
O3 C8 O4 Zn3A 9.5(12) . . . 1_455 ?
C4 C8 O4 Zn3A -172.3(5) . . . 1_455 ?
O3 C8 O4 Zn3B 30.4(9) . . . 1_455 ?
C4 C8 O4 Zn3B -151.4(5) . . . 1_455 ?
O6 C16 O5 Zn2 -15.2(11) . . . 1_546 ?
C13 C16 O5 Zn2 165.9(4) . . . 1_546 ?
O5 C16 O6 Zn1 0.1(10) . . . 1_546 ?
C13 C16 O6 Zn1 179.0(4) . . . 1_546 ?
C11 C10 O7 C9 -0.3(9) . . . . ?
C15 C10 O7 C9 -179.2(6) . . . . ?
C6 C9 O7 C10 174.5(5) . . . . ?
O9 C17 O8 Zn1 -6.4(8) . . . . ?
C18 C17 O8 Zn1 175.0(4) . . . . ?
O8 C17 O9 Zn2 -32.4(9) . . . . ?
C18 C17 O9 Zn2 146.1(4) . . . . ?
O11 C24 O10 Zn3B -9.9(6) . . . 1_565 ?
C20 C24 O10 Zn3B 171.2(6) . . . 1_565 ?
O10 C24 O11 Zn3B 11.4(7) . . . 1_565 ?
C20 C24 O11 Zn3B -169.7(5) . . . 1_565 ?
O10 C24 O11 Zn3A 17.6(8) . . . 1_565 ?
C20 C24 O11 Zn3A -163.5(4) . . . 1_565 ?
C27 C26 O14 C25 -175.7(6) . . . . ?
C31 C26 O14 C25 4.6(9) . . . . ?
C22 C25 O14 C26 170.6(6) . . . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.137

