# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_gulei
_audit_block_doi                 10.5517/ccdc.csd.cc1pjwdh
_database_code_depnum_ccdc_archive 'CCDC 1565357'
_audit_update_record             
;
2017-07-28 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H28 O20 Zn4, 0.5(H2 O)'
_chemical_formula_sum            'C24 H29 O20.50 Zn4'
_chemical_formula_weight         906.95

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           1
_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'

_cell_length_a                   8.1196(5)
_cell_length_b                   9.4949(7)
_cell_length_c                   10.9553(7)
_cell_angle_alpha                105.246(6)
_cell_angle_beta                 108.647(6)
_cell_angle_gamma                95.760(6)
_cell_volume                     756.22(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2889
_cell_measurement_theta_min      3.1538
_cell_measurement_theta_max      27.9713

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_F_000             457
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.155
_exptl_absorpt_coefficient_mu    3.227
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5327
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.160
_diffrn_reflns_theta_max         28.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.590
_diffrn_reflns_point_group_measured_fraction_full 0.675
_reflns_number_total             4333
_reflns_number_gt                3745
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.305
_reflns_Friedel_fraction_max     0.275
_reflns_Friedel_fraction_full    0.352

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;

_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0229P)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_abs_structure_details 
;
 Flack x determined using 853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         4333
_refine_ls_number_parameters     450
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
C1 C -0.3345(14) -0.1224(14) -0.1104(10) 0.018(2) Uani 1 1 d . . . . .
C2 C -0.4139(14) -0.0955(13) -0.2327(10) 0.019(2) Uani 1 1 d . . . . .
H2 H -0.3680 -0.1233 -0.3011 0.023 Uiso 1 1 calc R U . . .
C3 C -0.5564(13) -0.0298(12) -0.2543(9) 0.016(2) Uani 1 1 d . . . . .
C4 C -0.6304(13) 0.0143(12) -0.1551(9) 0.015(2) Uani 1 1 d . U . . .
H4 H -0.7269 0.0612 -0.1686 0.018 Uiso 1 1 calc R U . . .
C5 C -0.5481(13) -0.0171(12) -0.0310(9) 0.016(2) Uani 1 1 d . . . . .
C6 C -0.4039(14) -0.0842(14) -0.0118(10) 0.020(3) Uani 1 1 d . . . . .
H6 H -0.3533 -0.1035 0.0696 0.024 Uiso 1 1 calc R U . . .
C7 C -0.1747(14) -0.1956(13) -0.0893(10) 0.021(2) Uani 1 1 d . U . . .
H7A H -0.2129 -0.3019 -0.1359 0.025 Uiso 1 1 calc R U . . .
H7B H -0.0952 -0.1551 -0.1271 0.025 Uiso 1 1 calc R U . . .
C8 C -0.0168(9) -0.2926(8) 0.0906(7) 0.0253(16) Uani 1 1 d . . . . .
H8 H -0.0278 -0.3742 0.0102 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1817(16) -0.2347(15) 0.1842(11) 0.030(3) Uani 1 1 d . . . . .
C10 C -0.1202(11) -0.3445(9) 0.1661(7) 0.045(2) Uani 1 1 d . . . . .
H10A H -0.1157 -0.2622 0.2409 0.067 Uiso 1 1 calc R U . . .
H10B H -0.0703 -0.4204 0.1997 0.067 Uiso 1 1 calc R U . . .
H10C H -0.2413 -0.3845 0.1066 0.067 Uiso 1 1 calc R U . . .
C11 C -0.6119(14) 0.0389(12) 0.0842(9) 0.017(2) Uani 1 1 d . . . . .
C12 C -0.6261(14) 0.0186(13) -0.3815(10) 0.017(2) Uani 1 1 d . . . . .
C13 C 0.7597(13) 0.2728(12) 0.7039(9) 0.016(2) Uani 1 1 d . . . . .
C14 C 0.6169(13) 0.3480(13) 0.6886(10) 0.018(2) Uani 1 1 d . . . . .
H14 H 0.5672 0.3705 0.6087 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5490(14) 0.3896(13) 0.7935(9) 0.017(2) Uani 1 1 d . . . . .
C16 C 0.6217(13) 0.3509(12) 0.9092(9) 0.015(2) Uani 1 1 d . . . . .
H16 H 0.5721 0.3702 0.9761 0.018 Uiso 1 1 calc R U . . .
C17 C 0.7708(13) 0.2822(12) 0.9276(9) 0.014(2) Uani 1 1 d . . . . .
C18 C 0.8368(13) 0.2501(13) 0.8233(9) 0.018(2) Uani 1 1 d . . . . .
H18 H 0.9393 0.2109 0.8368 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8224(13) 0.2276(13) 0.5894(10) 0.017(2) Uani 1 1 d . . . . .
C20 C 0.8382(13) 0.2442(13) 1.0547(9) 0.015(2) Uani 1 1 d . U . . .
C21 C 0.4037(15) 0.4744(15) 0.7870(9) 0.031(3) Uani 1 1 d . . . . .
H21A H 0.3413 0.4508 0.8435 0.037 Uiso 1 1 calc R U . . .
H21B H 0.4546 0.5803 0.8229 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1874(9) 0.5603(8) 0.6369(6) 0.0224(15) Uani 1 1 d . . . . .
H22 H 0.2694 0.6452 0.6396 0.027 Uiso 1 1 calc R U . . .
C23 C 0.0390(15) 0.5051(12) 0.4999(10) 0.022(2) Uani 1 1 d . U . . .
C24 C 0.1070(9) 0.6117(9) 0.7465(7) 0.0390(18) Uani 1 1 d . . . . .
H24A H 0.0372 0.5270 0.7514 0.058 Uiso 1 1 calc R U . . .
H24B H 0.0329 0.6808 0.7239 0.058 Uiso 1 1 calc R U . . .
H24C H 0.2006 0.6596 0.8327 0.058 Uiso 1 1 calc R U . . .
O1 O 0.2190(10) -0.1002(9) 0.2544(7) 0.0212(17) Uani 1 1 d . . . . .
O2 O 0.2809(11) -0.3235(11) 0.1852(9) 0.063(3) Uani 1 1 d . . . . .
O3 O -0.0845(9) -0.1702(8) 0.0506(6) 0.0222(15) Uani 1 1 d . . . . .
O4 O -0.4974(9) 0.0789(10) 0.2047(6) 0.0199(17) Uani 1 1 d . . . . .
O5 O -0.7744(10) 0.0361(10) 0.0568(6) 0.0261(18) Uani 1 1 d . U . . .
O6 O -0.7616(10) 0.0722(10) -0.3990(7) 0.0242(18) Uani 1 1 d . . . . .
O7 O -0.5377(10) -0.0037(10) -0.4568(7) 0.029(2) Uani 1 1 d . . . . .
O8 O 0.0089(10) 0.3708(9) 0.4280(6) 0.0207(17) Uani 1 1 d . . . . .
O9 O -0.0534(12) 0.5950(10) 0.4639(8) 0.045(2) Uani 1 1 d . . . . .
O10 O 0.2794(9) 0.4408(8) 0.6507(6) 0.0210(15) Uani 1 1 d . . . . .
O11 O 0.7066(10) 0.1990(10) 0.4695(6) 0.0229(18) Uani 1 1 d . . . . .
O12 O 0.9787(9) 0.2188(10) 0.6144(7) 0.0231(17) Uani 1 1 d . . . . .
O13 O 0.7516(10) 0.2648(9) 1.1313(7) 0.0210(17) Uani 1 1 d . . . . .
O14 O 0.9761(11) 0.1867(10) 1.0755(7) 0.029(2) Uani 1 1 d . . . . .
O15 O 0.2840(9) 0.1952(9) 0.3729(6) 0.0140(16) Uani 1 1 d D . . . .
H151 H 0.365(6) 0.259(5) 0.365(6) 0.021 Uiso 1 1 d D U . . .
O16 O -0.0701(10) 0.0772(9) 0.3098(7) 0.0199(17) Uani 1 1 d D . . . .
H161 H -0.120(8) -0.017(3) 0.292(7) 0.030 Uiso 1 1 d D U . . .
O17 O -0.3840(11) 0.4054(11) 0.3273(8) 0.042(2) Uani 1 1 d . . . . .
H171 H -0.3067 0.4696 0.3233 0.063 Uiso 1 1 d R U . . .
H172 H -0.4867 0.4056 0.2746 0.063 Uiso 1 1 d R U . . .
O18 O 0.6065(11) -0.1254(10) 0.3430(8) 0.037(2) Uani 1 1 d . . . . .
H181 H 0.5304 -0.2048 0.2933 0.055 Uiso 1 1 d R U . . .
H182 H 0.6524 -0.1315 0.4224 0.055 Uiso 1 1 d R U . . .
O19 O 0.8934(12) 0.8794(10) 0.5674(9) 0.061(3) Uani 1 1 d . U . . .
H191 H 0.9836 0.9496 0.6130 0.092 Uiso 1 1 d R U . . .
H192 H 0.9154 0.7941 0.5373 0.092 Uiso 1 1 d R U . . .
O20 O 0.3273(12) 0.3881(12) 0.0967(9) 0.055(3) Uani 1 1 d . . . . .
H201 H 0.2970 0.4655 0.1361 0.083 Uiso 1 1 d R U . . .
H202 H 0.2352 0.3241 0.0794 0.083 Uiso 1 1 d R U . . .
O21 O 0.389(3) 0.542(3) 0.434(3) 0.225(14) Uani 0.5 1 d . . P . .
H211 H 0.2922 0.5469 0.3773 0.338 Uiso 0.5 1 d R U P . .
H212 H 0.4679 0.6173 0.4506 0.338 Uiso 0.5 1 d R U P . .
Zn1 Zn 0.08303(11) 0.06287(11) 0.19059(8) 0.0179(3) Uani 1 1 d . . . . .
Zn2 Zn -0.24028(11) 0.22268(11) 0.30003(8) 0.0182(3) Uani 1 1 d . . . . .
Zn3 Zn 0.13409(11) 0.20685(11) 0.49316(8) 0.0182(3) Uani 1 1 d . . . . .
Zn4 Zn 0.45797(11) 0.04871(11) 0.37794(8) 0.0184(3) 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
C1 C6 1.357(14) . ?
C1 C2 1.392(13) . ?
C1 C7 1.514(15) . ?
C2 C3 1.353(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(13) . ?
C3 C12 1.537(13) . ?
C4 C5 1.434(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(14) . ?
C5 C11 1.505(13) . ?
C6 H6 0.9300 . ?
C7 O3 1.413(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O3 1.445(10) . ?
C8 C10 1.486(9) . ?
C8 C9 1.556(13) . ?
C8 H8 0.9800 . ?
C9 O2 1.222(14) . ?
C9 O1 1.254(15) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O5 1.252(12) . ?
C11 O4 1.278(11) . ?
C12 O6 1.239(13) . ?
C12 O7 1.248(12) . ?
C13 C18 1.342(13) . ?
C13 C14 1.409(14) . ?
C13 C19 1.479(13) . ?
C14 C15 1.412(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(13) . ?
C15 C21 1.487(15) . ?
C16 C17 1.416(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(13) . ?
C17 C20 1.479(12) . ?
C18 H18 0.9300 . ?
C19 O12 1.226(12) . ?
C19 O11 1.287(11) . ?
C20 O13 1.247(12) . ?
C20 O14 1.276(13) . ?
C21 O10 1.439(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O10 1.435(10) . ?
C22 C23 1.511(12) . ?
C22 C24 1.538(8) . ?
C22 H22 0.9800 . ?
C23 O9 1.250(13) . ?
C23 O8 1.262(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O1 Zn4 2.088(8) . ?
O1 Zn1 2.127(8) . ?
O3 Zn1 2.318(7) . ?
O4 Zn4 2.126(6) 1_455 ?
O4 Zn2 2.144(7) . ?
O5 Zn1 2.121(7) 1_455 ?
O6 Zn3 2.029(8) 1_454 ?
O7 Zn4 1.991(7) 1_454 ?
O8 Zn3 2.099(8) . ?
O8 Zn2 2.149(8) . ?
O10 Zn3 2.337(7) . ?
O11 Zn2 2.097(6) 1_655 ?
O11 Zn4 2.119(8) . ?
O12 Zn3 2.096(6) 1_655 ?
O13 Zn2 1.975(6) 1_656 ?
O14 Zn1 2.002(8) 1_656 ?
O15 Zn3 2.051(6) . ?
O15 Zn4 2.078(7) . ?
O15 Zn1 2.101(7) . ?
O15 H151 0.888(12) . ?
O16 Zn2 2.048(8) . ?
O16 Zn1 2.062(7) . ?
O16 Zn3 2.112(7) . ?
O16 H161 0.887(12) . ?
O17 Zn2 2.195(9) . ?
O17 H171 0.8500 . ?
O17 H172 0.8500 . ?
O18 Zn4 2.167(9) . ?
O18 H181 0.8500 . ?
O18 H182 0.8500 . ?
O19 H191 0.8500 . ?
O19 H192 0.8500 . ?
O20 H201 0.8500 . ?
O20 H202 0.8500 . ?
O21 H211 0.8500 . ?
O21 H212 0.8500 . ?
Zn1 O14 2.002(8) 1_454 ?
Zn1 O5 2.121(7) 1_655 ?
Zn1 Zn3 3.1068(7) . ?
Zn1 Zn4 3.1194(14) . ?
Zn2 O13 1.975(6) 1_454 ?
Zn2 O11 2.097(6) 1_455 ?
Zn2 Zn3 3.1441(15) . ?
Zn3 O6 2.029(8) 1_656 ?
Zn3 O12 2.096(6) 1_455 ?
Zn4 O7 1.991(7) 1_656 ?
Zn4 O4 2.126(6) 1_655 ?

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
C6 C1 C2 119.0(11) . . ?
C6 C1 C7 120.8(9) . . ?
C2 C1 C7 120.2(9) . . ?
C3 C2 C1 121.5(9) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.7(9) . . ?
C2 C3 C12 120.6(8) . . ?
C4 C3 C12 117.2(9) . . ?
C3 C4 C5 115.7(9) . . ?
C3 C4 H4 122.1 . . ?
C5 C4 H4 122.1 . . ?
C6 C5 C4 121.4(9) . . ?
C6 C5 C11 119.9(9) . . ?
C4 C5 C11 118.3(9) . . ?
C1 C6 C5 120.6(10) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O3 C7 C1 110.1(8) . . ?
O3 C7 H7A 109.6 . . ?
C1 C7 H7A 109.6 . . ?
O3 C7 H7B 109.6 . . ?
C1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
O3 C8 C10 108.6(6) . . ?
O3 C8 C9 108.1(7) . . ?
C10 C8 C9 109.9(6) . . ?
O3 C8 H8 110.1 . . ?
C10 C8 H8 110.1 . . ?
C9 C8 H8 110.1 . . ?
O2 C9 O1 127.6(12) . . ?
O2 C9 C8 118.0(12) . . ?
O1 C9 C8 114.3(10) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O4 123.9(9) . . ?
O5 C11 C5 118.3(9) . . ?
O4 C11 C5 117.6(9) . . ?
O6 C12 O7 127.7(9) . . ?
O6 C12 C3 117.8(8) . . ?
O7 C12 C3 114.4(9) . . ?
C18 C13 C14 118.7(9) . . ?
C18 C13 C19 122.8(9) . . ?
C14 C13 C19 118.5(9) . . ?
C13 C14 C15 120.5(9) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 118.5(10) . . ?
C16 C15 C21 117.9(8) . . ?
C14 C15 C21 123.6(9) . . ?
C15 C16 C17 120.9(8) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 117.9(9) . . ?
C18 C17 C20 125.3(9) . . ?
C16 C17 C20 116.7(8) . . ?
C13 C18 C17 123.1(10) . . ?
C13 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
O12 C19 O11 124.7(9) . . ?
O12 C19 C13 118.5(9) . . ?
O11 C19 C13 116.8(9) . . ?
O13 C20 O14 124.6(9) . . ?
O13 C20 C17 117.4(9) . . ?
O14 C20 C17 117.8(9) . . ?
O10 C21 C15 112.2(8) . . ?
O10 C21 H21A 109.2 . . ?
C15 C21 H21A 109.2 . . ?
O10 C21 H21B 109.2 . . ?
C15 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
O10 C22 C23 107.2(7) . . ?
O10 C22 C24 113.7(6) . . ?
C23 C22 C24 108.6(6) . . ?
O10 C22 H22 109.1 . . ?
C23 C22 H22 109.1 . . ?
C24 C22 H22 109.1 . . ?
O9 C23 O8 122.4(11) . . ?
O9 C23 C22 117.8(10) . . ?
O8 C23 C22 119.7(9) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 O1 Zn4 133.3(8) . . ?
C9 O1 Zn1 123.2(7) . . ?
Zn4 O1 Zn1 95.5(3) . . ?
C7 O3 C8 117.2(7) . . ?
C7 O3 Zn1 120.7(6) . . ?
C8 O3 Zn1 114.0(5) . . ?
C11 O4 Zn4 126.1(6) . 1_455 ?
C11 O4 Zn2 132.8(6) . . ?
Zn4 O4 Zn2 100.2(3) 1_455 . ?
C11 O5 Zn1 128.4(6) . 1_455 ?
C12 O6 Zn3 134.1(7) . 1_454 ?
C12 O7 Zn4 134.4(8) . 1_454 ?
C23 O8 Zn3 124.4(7) . . ?
C23 O8 Zn2 129.3(8) . . ?
Zn3 O8 Zn2 95.5(3) . . ?
C22 O10 C21 110.9(7) . . ?
C22 O10 Zn3 115.7(5) . . ?
C21 O10 Zn3 128.1(7) . . ?
C19 O11 Zn2 125.7(6) . 1_655 ?
C19 O11 Zn4 128.6(7) . . ?
Zn2 O11 Zn4 101.9(3) 1_655 . ?
C19 O12 Zn3 130.8(7) . 1_655 ?
C20 O13 Zn2 136.5(7) . 1_656 ?
C20 O14 Zn1 135.4(7) . 1_656 ?
Zn3 O15 Zn4 119.2(3) . . ?
Zn3 O15 Zn1 96.9(3) . . ?
Zn4 O15 Zn1 96.6(3) . . ?
Zn3 O15 H151 136(4) . . ?
Zn4 O15 H151 88(4) . . ?
Zn1 O15 H151 116(4) . . ?
Zn2 O16 Zn1 118.6(3) . . ?
Zn2 O16 Zn3 98.2(3) . . ?
Zn1 O16 Zn3 96.2(3) . . ?
Zn2 O16 H161 115(4) . . ?
Zn1 O16 H161 104(4) . . ?
Zn3 O16 H161 125(5) . . ?
Zn2 O17 H171 95.2 . . ?
Zn2 O17 H172 125.3 . . ?
H171 O17 H172 110.2 . . ?
Zn4 O18 H181 106.4 . . ?
Zn4 O18 H182 101.4 . . ?
H181 O18 H182 108.9 . . ?
H191 O19 H192 115.7 . . ?
H201 O20 H202 98.8 . . ?
H211 O21 H212 109.2 . . ?
O14 Zn1 O16 100.4(3) 1_454 . ?
O14 Zn1 O15 111.3(3) 1_454 . ?
O16 Zn1 O15 83.4(2) . . ?
O14 Zn1 O5 79.0(3) 1_454 1_655 ?
O16 Zn1 O5 175.9(3) . 1_655 ?
O15 Zn1 O5 100.6(3) . 1_655 ?
O14 Zn1 O1 160.5(3) 1_454 . ?
O16 Zn1 O1 97.3(3) . . ?
O15 Zn1 O1 78.7(3) . . ?
O5 Zn1 O1 82.8(3) 1_655 . ?
O14 Zn1 O3 99.3(3) 1_454 . ?
O16 Zn1 O3 91.2(3) . . ?
O15 Zn1 O3 149.4(3) . . ?
O5 Zn1 O3 84.9(3) 1_655 . ?
O1 Zn1 O3 72.1(3) . . ?
O14 Zn1 Zn3 112.1(2) 1_454 . ?
O16 Zn1 Zn3 42.5(2) . . ?
O15 Zn1 Zn3 40.94(17) . . ?
O5 Zn1 Zn3 141.5(2) 1_655 . ?
O1 Zn1 Zn3 86.48(19) . . ?
O3 Zn1 Zn3 126.34(16) . . ?
O14 Zn1 Zn4 138.0(3) 1_454 . ?
O16 Zn1 Zn4 105.0(2) . . ?
O15 Zn1 Zn4 41.4(2) . . ?
O5 Zn1 Zn4 77.82(18) 1_655 . ?
O1 Zn1 Zn4 41.8(2) . . ?
O3 Zn1 Zn4 112.84(18) . . ?
Zn3 Zn1 Zn4 69.77(3) . . ?
O13 Zn2 O16 101.0(3) 1_454 . ?
O13 Zn2 O11 165.0(3) 1_454 1_455 ?
O16 Zn2 O11 93.2(3) . 1_455 ?
O13 Zn2 O4 92.9(3) 1_454 . ?
O16 Zn2 O4 103.4(3) . . ?
O11 Zn2 O4 78.9(3) 1_455 . ?
O13 Zn2 O8 96.4(3) 1_454 . ?
O16 Zn2 O8 78.6(3) . . ?
O11 Zn2 O8 91.2(3) 1_455 . ?
O4 Zn2 O8 169.9(2) . . ?
O13 Zn2 O17 84.6(3) 1_454 . ?
O16 Zn2 O17 168.9(3) . . ?
O11 Zn2 O17 82.2(3) 1_455 . ?
O4 Zn2 O17 85.7(3) . . ?
O8 Zn2 O17 91.3(3) . . ?
O13 Zn2 Zn3 116.3(2) 1_454 . ?
O16 Zn2 Zn3 41.7(2) . . ?
O11 Zn2 Zn3 77.8(2) 1_455 . ?
O4 Zn2 Zn3 135.6(2) . . ?
O8 Zn2 Zn3 41.6(2) . . ?
O17 Zn2 Zn3 127.2(2) . . ?
O6 Zn3 O15 100.1(3) 1_656 . ?
O6 Zn3 O12 80.4(3) 1_656 1_455 ?
O15 Zn3 O12 179.4(3) . 1_455 ?
O6 Zn3 O8 164.5(3) 1_656 . ?
O15 Zn3 O8 94.0(3) . . ?
O12 Zn3 O8 85.6(3) 1_455 . ?
O6 Zn3 O16 109.6(3) 1_656 . ?
O15 Zn3 O16 83.4(2) . . ?
O12 Zn3 O16 96.1(3) 1_455 . ?
O8 Zn3 O16 78.3(3) . . ?
O6 Zn3 O10 100.5(3) 1_656 . ?
O15 Zn3 O10 98.4(3) . . ?
O12 Zn3 O10 81.9(3) 1_455 . ?
O8 Zn3 O10 70.8(3) . . ?
O16 Zn3 O10 149.2(3) . . ?
O6 Zn3 Zn1 109.4(2) 1_656 . ?
O15 Zn3 Zn1 42.18(19) . . ?
O12 Zn3 Zn1 137.3(2) 1_455 . ?
O8 Zn3 Zn1 85.49(19) . . ?
O16 Zn3 Zn1 41.28(19) . . ?
O10 Zn3 Zn1 133.05(16) . . ?
O6 Zn3 Zn2 137.5(2) 1_656 . ?
O15 Zn3 Zn2 102.97(18) . . ?
O12 Zn3 Zn2 76.5(2) 1_455 . ?
O8 Zn3 Zn2 42.9(2) . . ?
O16 Zn3 Zn2 40.1(2) . . ?
O10 Zn3 Zn2 110.74(17) . . ?
Zn1 Zn3 Zn2 68.84(3) . . ?
O7 Zn4 O15 100.7(3) 1_656 . ?
O7 Zn4 O1 93.8(3) 1_656 . ?
O15 Zn4 O1 80.1(3) . . ?
O7 Zn4 O11 96.2(3) 1_656 . ?
O15 Zn4 O11 101.2(3) . . ?
O1 Zn4 O11 169.5(3) . . ?
O7 Zn4 O4 166.9(3) 1_656 1_655 ?
O15 Zn4 O4 92.2(3) . 1_655 ?
O1 Zn4 O4 90.7(3) . 1_655 ?
O11 Zn4 O4 78.8(3) . 1_655 ?
O7 Zn4 O18 86.3(3) 1_656 . ?
O15 Zn4 O18 169.0(3) . . ?
O1 Zn4 O18 91.0(3) . . ?
O11 Zn4 O18 86.3(3) . . ?
O4 Zn4 O18 81.3(3) 1_655 . ?
O7 Zn4 Zn1 114.7(2) 1_656 . ?
O15 Zn4 Zn1 42.00(19) . . ?
O1 Zn4 Zn1 42.7(2) . . ?
O11 Zn4 Zn1 133.7(2) . . ?
O4 Zn4 Zn1 76.70(19) 1_655 . ?
O18 Zn4 Zn1 127.2(2) . . ?

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
O15 H151 O17 0.888(12) 2.555(19) 3.436(12) 171(5) 1_655
O15 H151 O21 0.888(12) 2.56(6) 3.15(3) 124(5) .
O16 H161 O18 0.887(12) 2.63(5) 3.270(11) 129(5) 1_455
O17 H171 O9 0.85 2.13 2.780(13) 133.0 .
O17 H172 O20 0.85 2.00 2.797(10) 155.6 1_455
O18 H181 O2 0.85 2.02 2.808(13) 153.8 .
O18 H182 O19 0.85 2.06 2.781(10) 141.9 1_545
O19 H191 O6 0.85 2.33 3.048(13) 142.5 1_766
O19 H191 O12 0.85 2.56 3.095(13) 122.3 1_565
O19 H192 O9 0.85 1.93 2.775(13) 175.8 1_655
O20 H201 O2 0.85 1.96 2.761(13) 156.0 1_565
O20 H202 O14 0.85 2.34 3.177(13) 166.7 1_454

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_a
_audit_block_doi                 10.5517/ccdc.csd.cc1pjwfj
_database_code_depnum_ccdc_archive 'CCDC 1565358'
_audit_update_record             
;
2017-07-28 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'C24 H28 O20 Zn4'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 O18 Zn4, 2(H2 O)'
_chemical_formula_sum            'C24 H28 O20 Zn4'
_chemical_formula_weight         897.94

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.1097(3)
_cell_length_b                   9.5040(4)
_cell_length_c                   10.9547(4)
_cell_angle_alpha                105.0820(10)
_cell_angle_beta                 108.5090(10)
_cell_angle_gamma                95.9140(10)
_cell_volume                     757.02(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7105
_cell_measurement_theta_min      3.1575
_cell_measurement_theta_max      28.3155

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             452
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_T_max  0.5948
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;
_chemical_absolute_configuration rm
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13709
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5278
_reflns_number_gt                4450
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0268P)²+0.1145P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         5278
_refine_ls_number_parameters     456
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.017
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7581(11) 0.2682(11) 0.9848(8) 0.0169(19) Uani 1 1 d . . .
C2 C 0.6886(11) 0.3188(10) 1.0986(7) 0.0140(19) Uani 1 1 d . . .
C3 C 0.7710(10) 0.2942(10) 1.2235(7) 0.0175(19) Uani 1 1 d . . .
H3 H 0.8720 0.2530 1.2364 0.021 Uiso 1 1 calc R . .
C4 C 0.7061(10) 0.3292(10) 1.3259(8) 0.0138(18) Uani 1 1 d U . .
C5 C 0.5541(10) 0.3992(10) 1.3023(8) 0.0140(18) Uani 1 1 d . . .
H5 H 0.5060 0.4234 1.3698 0.017 Uiso 1 1 calc R . .
C6 C 0.4762(11) 0.4322(10) 1.1827(7) 0.0144(19) Uani 1 1 d . . .
C7 C 0.5507(10) 0.3868(11) 1.0821(8) 0.021(2) Uani 1 1 d . . .
H7 H 0.5011 0.4052 1.0002 0.025 Uiso 1 1 calc R . .
C8 C 0.7694(11) 0.2868(10) 1.4504(8) 0.015(2) Uani 1 1 d . . .
C9 C 0.3217(12) 0.5003(12) 1.1617(8) 0.031(2) Uani 1 1 d . . .
H9A H 0.2431 0.4588 1.1999 0.037 Uiso 1 1 calc R . .
H9B H 0.3591 0.6063 1.2087 0.037 Uiso 1 1 calc R . .
C10 C 0.1608(7) 0.5979(7) 0.9819(6) 0.0255(13) Uani 1 1 d . . .
H10 H 0.1717 0.6795 1.0618 0.031 Uiso 1 1 calc R . .
C11 C 0.2675(8) 0.6497(7) 0.9022(6) 0.0486(16) Uani 1 1 d . . .
H11A H 0.2596 0.5673 0.8267 0.073 Uiso 1 1 calc R . .
H11B H 0.3895 0.6872 0.9604 0.073 Uiso 1 1 calc R . .
H11C H 0.2197 0.7270 0.8699 0.073 Uiso 1 1 calc R . .
C12 C -0.0291(12) 0.5426(12) 0.8902(9) 0.028(2) Uani 1 1 d . . .
C13 C -0.6771(11) 0.0792(11) 0.4799(8) 0.0176(19) Uani 1 1 d U . .
C14 C -0.6197(11) 0.0290(10) 0.3641(8) 0.018(2) Uani 1 1 d . . .
C15 C -0.6970(11) 0.0590(10) 0.2444(8) 0.0166(19) Uani 1 1 d . . .
H15 H -0.7951 0.1040 0.2303 0.020 Uiso 1 1 calc R . .
C16 C -0.6209(10) 0.0187(11) 0.1443(8) 0.019(2) Uani 1 1 d . . .
C17 C -0.4797(11) -0.0441(11) 0.1607(8) 0.021(2) Uani 1 1 d . . .
H17 H -0.4304 -0.0644 0.0937 0.026 Uiso 1 1 calc R . .
C18 C -0.4070(11) -0.0791(11) 0.2797(8) 0.020(2) Uani 1 1 d . . .
C19 C -0.4702(11) -0.0437(10) 0.3822(8) 0.018(2) Uani 1 1 d . . .
H19 H -0.4185 -0.0658 0.4620 0.022 Uiso 1 1 calc R . .
C20 C -0.6948(11) 0.0610(11) 0.0133(8) 0.020(2) Uani 1 1 d . . .
C21 C -0.2559(11) -0.1686(11) 0.2857(8) 0.022(2) Uani 1 1 d U . .
H21A H -0.3070 -0.2743 0.2483 0.027 Uiso 1 1 calc R . .
H21B H -0.1906 -0.1432 0.2314 0.027 Uiso 1 1 calc R . .
C22 C -0.0398(7) -0.2539(7) 0.4339(6) 0.0272(13) Uani 1 1 d . . .
H22 H -0.1193 -0.3396 0.4326 0.033 Uiso 1 1 calc R . .
C23 C 0.0364(7) -0.3058(6) 0.3244(5) 0.0385(14) Uani 1 1 d . . .
H23A H 0.1041 -0.2216 0.3169 0.058 Uiso 1 1 calc R . .
H23B H -0.0586 -0.3553 0.2396 0.058 Uiso 1 1 calc R . .
H23C H 0.1120 -0.3736 0.3473 0.058 Uiso 1 1 calc R . .
C24 C 0.1148(12) -0.1988(12) 0.5734(9) 0.025(2) Uani 1 1 d . . .
O19 O 0.8218(9) 0.9181(9) 0.9733(9) 0.055(2) Uani 1 1 d D . .
O1 O 0.6415(8) 0.2296(7) 0.8656(5) 0.0199(14) Uani 1 1 d . . .
O2 O 0.9183(8) 0.2681(8) 1.0127(6) 0.0237(15) Uani 1 1 d . . .
O3 O 0.9069(8) 0.2344(8) 1.4711(6) 0.0232(15) Uani 1 1 d . . .
O4 O 0.6808(8) 0.3092(8) 1.5269(6) 0.0266(16) Uani 1 1 d . . .
O5 O 0.2263(7) 0.4767(7) 1.0203(5) 0.0224(13) Uani 1 1 d . . .
O6 O -0.0729(7) 0.4059(7) 0.8155(6) 0.0190(14) Uani 1 1 d . . .
O7 O -0.1372(9) 0.6284(9) 0.8873(7) 0.062(2) Uani 1 1 d . . .
O8 O -0.5642(8) 0.1089(8) 0.6004(5) 0.0232(15) Uani 1 1 d . . .
O9 O -0.8370(8) 0.0847(9) 0.4548(6) 0.0254(16) Uani 1 1 d . . .
O10 O -0.8309(8) 0.1200(8) -0.0034(6) 0.0272(16) Uani 1 1 d . . .
O11 O -0.6079(8) 0.0398(8) -0.0611(5) 0.0234(15) Uani 1 1 d . . .
O12 O -0.1392(8) -0.1362(7) 0.4206(6) 0.0238(13) Uani 1 1 d . . .
O13 O 0.1366(8) -0.0655(8) 0.6431(6) 0.0242(15) Uani 1 1 d . . .
O14 O 0.2022(10) -0.2886(8) 0.6057(6) 0.0450(16) Uani 1 1 d . . .
O15 O -0.1384(8) 0.1132(7) 0.6983(6) 0.0167(14) Uani 1 1 d . . .
O16 O 0.2157(8) 0.2298(8) 0.7616(6) 0.0180(14) Uani 1 1 d . . .
O17 O 0.5299(10) -0.0967(9) 0.7407(7) 0.0396(19) Uani 1 1 d D . .
H17A H 0.6150 -0.0839 0.8102 0.059 Uiso 1 1 calc RD . .
O18 O -0.4622(9) 0.4318(9) 0.7260(6) 0.0358(18) Uani 1 1 d D . .
H18B H -0.4908 0.4617 0.6599 0.054 Uiso 1 1 calc RD . .
Zn1 Zn 0.06271(9) 0.24342(9) 0.88030(7) 0.0174(2) Uani 1 1 d . . .
Zn2 Zn -0.31281(9) 0.25890(9) 0.69292(6) 0.0184(3) Uani 1 1 d . . .
Zn3 Zn 0.01103(9) 0.09895(9) 0.57804(7) 0.0183(3) Uani 1 1 d . . .
Zn4 Zn 0.38568(9) 0.08298(9) 0.77047(6) 0.0178(3) Uani 1 1 d . . .
H17B H 0.443(5) -0.171(4) 0.717(5) 0.027 Uiso 1 1 d D . .
H18A H -0.526(5) 0.461(5) 0.769(4) 0.027 Uiso 1 1 d D . .
H15A H -0.167(10) 0.045(9) 0.700(8) 0.027 Uiso 1 1 d . . .
H16A H 0.272(9) 0.312(9) 0.765(7) 0.027 Uiso 1 1 d . . .
O20 O 0.2566(11) 0.4274(11) 0.4997(9) 0.061(2) Uiso 1 1 d D . .
H19B H 0.866(14) 0.922(14) 0.913(8) 0.091 Uiso 1 1 d D . .
H19A H 0.917(7) 0.983(7) 0.995(8) 0.091 Uiso 1 1 d D . .
H20B H 0.220(9) 0.510(5) 0.508(8) 0.091 Uiso 1 1 d D . .
H20A H 0.228(13) 0.440(13) 0.569(6) 0.091 Uiso 1 1 d 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
C1 O2 1.237(10) . ?
C1 O1 1.277(9) . ?
C1 C2 1.514(11) . ?
C2 C7 1.335(12) . ?
C2 C3 1.412(11) . ?
C3 C4 1.365(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.445(10) . ?
C4 C8 1.473(11) . ?
C5 C6 1.393(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.412(11) . ?
C6 C9 1.451(11) . ?
C7 H7 0.9300 . ?
C8 O3 1.248(10) . ?
C8 O4 1.259(10) . ?
C9 O5 1.439(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O5 1.422(8) . ?
C10 C12 1.494(11) . ?
C10 C11 1.538(7) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O7 1.256(11) . ?
C12 O6 1.285(11) . ?
C13 O9 1.247(10) . ?
C13 O8 1.283(10) . ?
C13 C14 1.469(11) . ?
C14 C15 1.380(11) . ?
C14 C19 1.442(11) . ?
C15 C16 1.411(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.328(11) . ?
C16 C20 1.544(11) . ?
C17 C18 1.391(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.358(11) . ?
C18 C21 1.556(12) . ?
C19 H19 0.9300 . ?
C20 O11 1.229(10) . ?
C20 O10 1.273(11) . ?
C21 O12 1.411(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O12 1.455(8) . ?
C22 C23 1.513(7) . ?
C22 C24 1.553(10) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O14 1.217(11) . ?
C24 O13 1.258(11) . ?
O19 H19B 0.85(2) . ?
O19 H19A 0.86(2) . ?
O1 Zn2 2.119(5) 1_655 ?
O1 Zn4 2.147(6) . ?
O2 Zn1 2.119(5) 1_655 ?
O3 Zn3 2.030(6) 1_656 ?
O4 Zn2 1.984(5) 1_656 ?
O5 Zn1 2.315(6) . ?
O6 Zn2 2.084(6) . ?
O6 Zn1 2.126(6) . ?
O8 Zn4 2.096(5) 1_455 ?
O8 Zn2 2.134(6) . ?
O9 Zn3 2.087(6) 1_455 ?
O10 Zn1 2.008(6) 1_454 ?
O11 Zn4 1.978(5) 1_454 ?
O12 Zn3 2.357(6) . ?
O13 Zn3 2.106(7) . ?
O13 Zn4 2.149(6) . ?
O15 Zn3 2.044(6) . ?
O15 Zn2 2.077(7) . ?
O15 Zn1 2.098(6) . ?
O15 H15A 0.67(8) . ?
O16 Zn1 2.054(6) . ?
O16 Zn4 2.059(6) . ?
O16 Zn3 2.121(6) . ?
O16 H16A 0.85(7) . ?
O17 Zn4 2.180(7) . ?
O17 H17A 0.8200 . ?
O17 H17B 0.865(19) . ?
O18 Zn2 2.163(7) . ?
O18 H18B 0.8200 . ?
O18 H18A 0.823(19) . ?
Zn1 O10 2.008(6) 1_656 ?
Zn1 O2 2.119(5) 1_455 ?
Zn2 O4 1.984(5) 1_454 ?
Zn2 O1 2.119(5) 1_455 ?
Zn3 O3 2.030(6) 1_454 ?
Zn3 O9 2.087(6) 1_655 ?
Zn4 O11 1.978(5) 1_656 ?
Zn4 O8 2.096(5) 1_655 ?
O20 H20B 0.87(2) . ?
O20 H20A 0.85(2) . ?

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
O2 C1 O1 125.6(7) . . ?
O2 C1 C2 119.2(7) . . ?
O1 C1 C2 115.2(7) . . ?
C7 C2 C3 119.7(7) . . ?
C7 C2 C1 120.8(7) . . ?
C3 C2 C1 119.6(8) . . ?
C4 C3 C2 121.6(8) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 116.6(7) . . ?
C3 C4 C8 124.2(8) . . ?
C5 C4 C8 118.9(7) . . ?
C6 C5 C4 122.9(7) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C7 115.7(8) . . ?
C5 C6 C9 121.3(7) . . ?
C7 C6 C9 122.9(7) . . ?
C2 C7 C6 123.4(8) . . ?
C2 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
O3 C8 O4 126.2(7) . . ?
O3 C8 C4 117.1(7) . . ?
O4 C8 C4 116.8(7) . . ?
O5 C9 C6 111.9(7) . . ?
O5 C9 H9A 109.2 . . ?
C6 C9 H9A 109.2 . . ?
O5 C9 H9B 109.2 . . ?
C6 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O5 C10 C12 108.0(6) . . ?
O5 C10 C11 108.2(5) . . ?
C12 C10 C11 108.5(5) . . ?
O5 C10 H10 110.7 . . ?
C12 C10 H10 110.7 . . ?
C11 C10 H10 110.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O7 C12 O6 122.9(9) . . ?
O7 C12 C10 120.4(9) . . ?
O6 C12 C10 116.7(8) . . ?
O9 C13 O8 123.2(7) . . ?
O9 C13 C14 117.4(8) . . ?
O8 C13 C14 119.3(8) . . ?
C15 C14 C19 120.3(7) . . ?
C15 C14 C13 121.7(8) . . ?
C19 C14 C13 117.8(7) . . ?
C14 C15 C16 117.1(8) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
C17 C16 C15 123.4(8) . . ?
C17 C16 C20 117.7(7) . . ?
C15 C16 C20 118.6(8) . . ?
C16 C17 C18 118.9(7) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 121.9(8) . . ?
C19 C18 C21 121.7(7) . . ?
C17 C18 C21 116.3(7) . . ?
C18 C19 C14 118.2(7) . . ?
C18 C19 H19 120.9 . . ?
C14 C19 H19 120.9 . . ?
O11 C20 O10 127.0(8) . . ?
O11 C20 C16 115.0(8) . . ?
O10 C20 C16 118.0(8) . . ?
O12 C21 C18 110.5(7) . . ?
O12 C21 H21A 109.6 . . ?
C18 C21 H21A 109.6 . . ?
O12 C21 H21B 109.6 . . ?
C18 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
O12 C22 C23 115.1(5) . . ?
O12 C22 C24 108.6(6) . . ?
C23 C22 C24 108.6(5) . . ?
O12 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O14 C24 O13 126.1(9) . . ?
O14 C24 C22 117.1(9) . . ?
O13 C24 C22 116.8(8) . . ?
H19B O19 H19A 61(8) . . ?
C1 O1 Zn2 125.2(5) . 1_655 ?
C1 O1 Zn4 133.2(5) . . ?
Zn2 O1 Zn4 100.2(2) 1_655 . ?
C1 O2 Zn1 128.0(5) . 1_655 ?
C8 O3 Zn3 135.1(6) . 1_656 ?
C8 O4 Zn2 134.6(6) . 1_656 ?
C10 O5 C9 118.0(7) . . ?
C10 O5 Zn1 114.9(4) . . ?
C9 O5 Zn1 120.3(6) . . ?
C12 O6 Zn2 134.7(5) . . ?
C12 O6 Zn1 120.9(5) . . ?
Zn2 O6 Zn1 96.0(3) . . ?
C13 O8 Zn4 127.3(5) . 1_455 ?
C13 O8 Zn2 128.4(5) . . ?
Zn4 O8 Zn2 101.4(2) 1_455 . ?
C13 O9 Zn3 130.7(5) . 1_455 ?
C20 O10 Zn1 133.9(6) . 1_454 ?
C20 O11 Zn4 135.8(6) . 1_454 ?
C21 O12 C22 110.4(6) . . ?
C21 O12 Zn3 128.0(5) . . ?
C22 O12 Zn3 114.0(4) . . ?
C24 O13 Zn3 126.4(5) . . ?
C24 O13 Zn4 126.6(6) . . ?
Zn3 O13 Zn4 95.3(3) . . ?
Zn3 O15 Zn2 119.9(3) . . ?
Zn3 O15 Zn1 97.2(2) . . ?
Zn2 O15 Zn1 97.1(3) . . ?
Zn3 O15 H15A 110(8) . . ?
Zn2 O15 H15A 117(7) . . ?
Zn1 O15 H15A 112(7) . . ?
Zn1 O16 Zn4 118.6(3) . . ?
Zn1 O16 Zn3 96.2(2) . . ?
Zn4 O16 Zn3 97.6(3) . . ?
Zn1 O16 H16A 116(5) . . ?
Zn4 O16 H16A 108(5) . . ?
Zn3 O16 H16A 119(5) . . ?
Zn4 O17 H17A 109.5 . . ?
Zn4 O17 H17B 99(4) . . ?
H17A O17 H17B 118.2 . . ?
Zn2 O18 H18B 109.5 . . ?
Zn2 O18 H18A 141(3) . . ?
H18B O18 H18A 105.9 . . ?
O10 Zn1 O16 100.8(2) 1_656 . ?
O10 Zn1 O15 112.0(3) 1_656 . ?
O16 Zn1 O15 83.4(2) . . ?
O10 Zn1 O2 78.6(2) 1_656 1_455 ?
O16 Zn1 O2 176.3(3) . 1_455 ?
O15 Zn1 O2 100.2(2) . 1_455 ?
O10 Zn1 O6 160.5(2) 1_656 . ?
O16 Zn1 O6 97.0(2) . . ?
O15 Zn1 O6 78.0(2) . . ?
O2 Zn1 O6 83.2(2) 1_455 . ?
O10 Zn1 O5 99.4(2) 1_656 . ?
O16 Zn1 O5 91.9(2) . . ?
O15 Zn1 O5 148.6(2) . . ?
O2 Zn1 O5 84.7(2) 1_455 . ?
O6 Zn1 O5 71.7(2) . . ?
O4 Zn2 O15 100.7(2) 1_454 . ?
O4 Zn2 O6 94.5(3) 1_454 . ?
O15 Zn2 O6 79.4(2) . . ?
O4 Zn2 O1 166.5(3) 1_454 1_455 ?
O15 Zn2 O1 92.5(2) . 1_455 ?
O6 Zn2 O1 90.8(2) . 1_455 ?
O4 Zn2 O8 95.2(2) 1_454 . ?
O15 Zn2 O8 101.7(3) . . ?
O6 Zn2 O8 169.8(2) . . ?
O1 Zn2 O8 79.1(2) 1_455 . ?
O4 Zn2 O18 86.0(3) 1_454 . ?
O15 Zn2 O18 169.3(3) . . ?
O6 Zn2 O18 91.8(3) . . ?
O1 Zn2 O18 81.3(2) 1_455 . ?
O8 Zn2 O18 85.8(3) . . ?
O3 Zn3 O15 99.3(2) 1_454 . ?
O3 Zn3 O9 80.5(2) 1_454 1_655 ?
O15 Zn3 O9 179.8(3) . 1_655 ?
O3 Zn3 O13 164.6(2) 1_454 . ?
O15 Zn3 O13 94.8(2) . . ?
O9 Zn3 O13 85.4(2) 1_655 . ?
O3 Zn3 O16 109.1(3) 1_454 . ?
O15 Zn3 O16 83.1(2) . . ?
O9 Zn3 O16 97.0(2) 1_655 . ?
O13 Zn3 O16 78.7(2) . . ?
O3 Zn3 O12 100.6(2) 1_454 . ?
O15 Zn3 O12 98.2(2) . . ?
O9 Zn3 O12 81.8(2) 1_655 . ?
O13 Zn3 O12 71.1(2) . . ?
O16 Zn3 O12 149.7(2) . . ?
O11 Zn4 O16 100.8(2) 1_656 . ?
O11 Zn4 O8 166.1(3) 1_656 1_655 ?
O16 Zn4 O8 92.4(2) . 1_655 ?
O11 Zn4 O1 93.4(2) 1_656 . ?
O16 Zn4 O1 102.3(3) . . ?
O8 Zn4 O1 79.3(2) 1_655 . ?
O11 Zn4 O13 96.0(2) 1_656 . ?
O16 Zn4 O13 79.1(3) . . ?
O8 Zn4 O13 90.9(2) 1_655 . ?
O1 Zn4 O13 170.1(2) . . ?
O11 Zn4 O17 85.7(3) 1_656 . ?
O16 Zn4 O17 168.9(3) . . ?
O8 Zn4 O17 82.1(3) 1_655 . ?
O1 Zn4 O17 86.1(3) . . ?
O13 Zn4 O17 91.4(3) . . ?
H20B O20 H20A 76(9) . . ?

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
O17 H17A O19 0.82 2.02 2.835(10) 172.4 1_545
O18 H18B O20 0.82 2.16 2.772(10) 131.5 1_455
O16 H16A O18 0.85(7) 2.54(6) 3.266(9) 144(7) 1_655
O19 H19A O10 0.86(2) 2.30(3) 3.139(10) 164(8) 1_766
O20 H20B O14 0.87(2) 1.98(4) 2.787(12) 156(7) 1_565

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.069
