# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cu_176DGA15_0m_5
_database_code_depnum_ccdc_archive 'CCDC 2116896'
loop_
_audit_author_name
_audit_author_address
'Diego Martinez Otero'
;UNAM
Mexico
;
_audit_update_record             
;
2021-11-11 deposited with the CCDC.	2022-03-15 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         'C44 H22 O16 Zn3, 3.106(C2 H6 O), 1.3(H2 O)'
_chemical_formula_sum            'C50.21 H43.23 O20.41 Zn3'
_chemical_formula_weight         1169.23


# start Validation Reply Form
_vrf_PLAT260_cu_176DGA15_0m_5    
;
PROBLEM: Large Average Ueq of Residue Including       O11      0.336 Check 
RESPONSE: Due the solvent is disordered and it not present strong interactions 
;
_vrf_PLAT420_cu_176DGA15_0m_5    
;
PROBLEM: D-H Bond Without Acceptor  O11      --H11O     .     Please Check 
RESPONSE: Due the solvent is disordered and it not present strong interactions
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   10.1439(6)
_cell_length_b                   28.6171(15)
_cell_length_c                   18.2650(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.938(3)
_cell_angle_gamma                90
_cell_volume                     5301.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      70.03

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             2391
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    2.235
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.463252
_exptl_absorpt_correction_T_max  0.753298
_exptl_absorpt_process_details   
; 
 ' SADABS-2012/1, Sheldrick'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4909
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.088
_diffrn_reflns_theta_max         70.096
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4909
_reflns_number_gt                4326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component 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)+(0.1459P)²+44.8230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Bruker SHELXT 2018/2'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00055(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4909
_refine_ls_number_parameters     452
_refine_ls_number_restraints     540
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0881
_refine_ls_wR_factor_ref         0.2577
_refine_ls_wR_factor_gt          0.2486
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.500000 0.000000 0.0327(4) Uani 1 2 d S . P . .
Zn2 Zn 0.19690(8) 0.08592(3) 0.46720(5) 0.0377(3) Uani 1 1 d . . . . .
O1 O 0.6036(4) 0.48595(16) 0.0923(2) 0.0384(10) Uani 1 1 d . . . . .
O2 O 0.6851(5) 0.41406(16) 0.0765(3) 0.0426(11) Uani 1 1 d . . . . .
O3 O 0.7068(6) 0.55909(19) 0.3348(3) 0.0538(13) Uani 1 1 d . . . . .
H3 H 0.760490 0.555111 0.300861 0.081 Uiso 1 1 calc DR U . . .
O4 O 0.6663(4) 0.51900(16) 0.4326(2) 0.0381(10) Uani 1 1 d . . . . .
O5 O 1.0367(5) 0.12346(17) 0.4376(3) 0.0431(11) Uani 1 1 d . . . . .
O6 O 0.9188(4) 0.06687(16) 0.4895(3) 0.0403(10) Uani 1 1 d . . . . .
O7 O 0.3328(5) 0.1338(2) 0.4436(3) 0.0519(13) Uani 1 1 d . . . . .
O8 O 0.4314(6) 0.0691(2) 0.4728(4) 0.0670(17) Uani 1 1 d . . . . .
C1 C 0.6822(7) 0.3939(3) 0.3030(4) 0.0432(15) Uani 1 1 d . . . . .
C2 C 0.6751(7) 0.3994(2) 0.2276(4) 0.0434(15) Uani 1 1 d . . . . .
H2 H 0.677594 0.372745 0.196627 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6644(7) 0.4437(2) 0.1973(4) 0.0404(14) Uani 1 1 d . . . . .
C4 C 0.6639(6) 0.4827(2) 0.2418(4) 0.0376(13) Uani 1 1 d . . . . .
H4 H 0.655387 0.512913 0.220601 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6758(6) 0.4782(2) 0.3170(4) 0.0391(14) Uani 1 1 d . . . . .
C6 C 0.6847(6) 0.4333(3) 0.3487(4) 0.0413(15) Uani 1 1 d . . . . .
H6 H 0.692313 0.429817 0.400322 0.050 Uiso 1 1 calc R U . . .
C7 C 0.6496(6) 0.4481(2) 0.1145(4) 0.0368(13) Uani 1 1 d . . . . .
C8 C 0.6821(6) 0.5215(2) 0.3632(4) 0.0393(14) Uani 1 1 d D . . . .
C9 C 0.6762(16) 0.3457(3) 0.3330(11) 0.045(2) Uani 0.5 1 d D U P A 1
C10 C 0.7697(14) 0.3297(4) 0.3833(8) 0.048(2) Uani 0.5 1 d D U P A 1
H10 H 0.831693 0.351495 0.402784 0.057 Uiso 0.5 1 calc R U P A 1
C11 C 0.7776(14) 0.2839(4) 0.4066(8) 0.049(2) Uani 0.5 1 d D U P A 1
H11 H 0.842965 0.274668 0.441557 0.059 Uiso 0.5 1 calc R U P A 1
C12 C 0.6889(17) 0.2517(4) 0.3784(11) 0.046(2) Uani 0.5 1 d D U P A 1
C13 C 0.5933(14) 0.2663(4) 0.3282(8) 0.049(2) Uani 0.5 1 d D U P A 1
H13 H 0.528153 0.244831 0.311380 0.059 Uiso 0.5 1 calc R U P A 1
C14 C 0.5913(13) 0.3117(4) 0.3024(8) 0.048(2) Uani 0.5 1 d D U P A 1
H14 H 0.532163 0.320041 0.263653 0.057 Uiso 0.5 1 calc R U P A 1
C9A C 0.6960(16) 0.3460(3) 0.3342(10) 0.046(2) Uani 0.5 1 d D U P A 2
C10A C 0.7850(14) 0.3137(4) 0.3090(8) 0.050(2) Uani 0.5 1 d D U P A 2
H10A H 0.848063 0.322756 0.273821 0.060 Uiso 0.5 1 calc R U P A 2
C11A C 0.7837(14) 0.2684(4) 0.3341(8) 0.050(2) Uani 0.5 1 d D U P A 2
H11A H 0.846234 0.246780 0.315911 0.059 Uiso 0.5 1 calc R U P A 2
C12A C 0.6929(17) 0.2534(3) 0.3856(10) 0.045(2) Uani 0.5 1 d D U P A 2
C13A C 0.6063(13) 0.2871(4) 0.4120(8) 0.047(2) Uani 0.5 1 d D U P A 2
H13A H 0.544089 0.278293 0.447781 0.056 Uiso 0.5 1 calc R U P A 2
C14A C 0.6082(13) 0.3329(4) 0.3877(8) 0.046(2) Uani 0.5 1 d D U P A 2
H14A H 0.549454 0.355230 0.407621 0.055 Uiso 0.5 1 calc R U P A 2
C15 C 0.6889(7) 0.2032(3) 0.4074(4) 0.0439(15) Uani 1 1 d D . . . .
C16 C 0.8076(7) 0.1772(2) 0.4183(4) 0.0446(16) Uani 1 1 d . . . . .
H16 H 0.890128 0.191541 0.408906 0.053 Uiso 1 1 calc R U . . .
C17 C 0.8040(7) 0.1316(3) 0.4424(4) 0.0430(15) Uani 1 1 d . . . . .
C18 C 0.6842(7) 0.1090(2) 0.4528(4) 0.0438(16) Uani 1 1 d . . . . .
H18 H 0.682099 0.077115 0.467205 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5659(7) 0.1342(3) 0.4417(4) 0.0445(16) Uani 1 1 d . . . . .
C20 C 0.5701(7) 0.1801(3) 0.4192(4) 0.0465(16) Uani 1 1 d . . . . .
H20 H 0.489651 0.196554 0.411639 0.056 Uiso 1 1 calc R U . . .
C21 C 0.9290(7) 0.1049(2) 0.4566(4) 0.0381(14) Uani 1 1 d . . . . .
C22 C 0.4361(8) 0.1105(3) 0.4549(5) 0.0509(18) Uani 1 1 d . . . . .
O9 O 0.476(3) 0.6307(7) 0.2582(18) 0.128(9) Uani 0.463(13) 1 d D U P B -1
H9A H 0.483(5) 0.6028(7) 0.244(3) 0.192 Uiso 0.463(13) 1 d D U P B -1
C23 C 0.383(3) 0.6518(9) 0.2072(15) 0.109(7) Uani 0.463(13) 1 d D U P B -1
H23A H 0.381900 0.633164 0.161529 0.131 Uiso 0.463(13) 1 calc R U P B -1
H23B H 0.414842 0.683489 0.194936 0.131 Uiso 0.463(13) 1 calc R U P B -1
C24 C 0.242(3) 0.6555(10) 0.2354(17) 0.109(8) Uani 0.463(13) 1 d D U P B -1
H24A H 0.185287 0.670105 0.197720 0.163 Uiso 0.463(13) 1 calc R U P B -1
H24B H 0.208164 0.624225 0.246386 0.163 Uiso 0.463(13) 1 calc R U P B -1
H24C H 0.241169 0.674645 0.279857 0.163 Uiso 0.463(13) 1 calc R U P B -1
O10 O 0.526(2) -0.0094(7) 0.4058(12) 0.175(12) Uani 0.65(3) 1 d D U P C 1
H10B H 0.578(3) 0.0088(12) 0.428(3) 0.210 Uiso 0.65(3) 1 d D U P C 1
H10C H 0.474(3) -0.0230(14) 0.434(2) 0.210 Uiso 0.65(3) 1 d D U P C 1
O11 O 0.291(4) 0.2804(17) 0.450(2) 0.336(15) Uani 0.75(2) 1 d D U P D 1
H11O H 0.28(3) 0.299(8) 0.415(13) 0.504 Uiso 0.75(2) 1 d D U P D 1
C25 C 0.190(6) 0.245(2) 0.440(3) 0.336(15) Uani 0.75(2) 1 d D U P D 1
H25A H 0.114812 0.252962 0.471951 0.403 Uiso 0.75(2) 1 calc R U P D 1
H25B H 0.225174 0.214682 0.455729 0.403 Uiso 0.75(2) 1 calc R U P D 1
C26 C 0.137(5) 0.2408(19) 0.360(3) 0.336(15) Uani 0.75(2) 1 d D U P D 1
H26A H 0.068506 0.216458 0.357145 0.504 Uiso 0.75(2) 1 calc R U P D 1
H26B H 0.098573 0.270646 0.343643 0.504 Uiso 0.75(2) 1 calc R U P D 1
H26C H 0.209131 0.232298 0.327392 0.504 Uiso 0.75(2) 1 calc R U P D 1
O12 O 0.946(3) 0.5563(7) 0.252(2) 0.176(16) Uani 0.34(2) 1 d D U P E -1
H12 H 0.905(4) 0.5506(13) 0.2125(17) 0.264 Uiso 0.34(2) 1 d D U P E -1
C27 C 1.004(6) 0.5118(9) 0.2726(16) 0.175(16) Uani 0.34(2) 1 d D U P E -1
H27A H 0.958461 0.500245 0.316550 0.210 Uiso 0.34(2) 1 calc R U P E -1
H27B H 1.097539 0.517240 0.286903 0.210 Uiso 0.34(2) 1 calc R U P E -1
C28 C 1.000(6) 0.4730(8) 0.2142(19) 0.175(16) Uani 0.34(2) 1 d D U P E -1
H28A H 1.041358 0.444687 0.233927 0.262 Uiso 0.34(2) 1 calc R U P E -1
H28B H 0.907896 0.466334 0.200557 0.262 Uiso 0.34(2) 1 calc R U P E -1
H28C H 1.047409 0.483383 0.170818 0.262 Uiso 0.34(2) 1 calc R U P E -1


_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 2.013(4) . ?
Zn1 O1 2.013(4) 5_665 ?
Zn1 O6 2.091(5) 8_455 ?
Zn1 O6 2.091(5) 4_655 ?
Zn1 O4 2.174(4) 2_655 ?
Zn1 O4 2.174(4) 6_565 ?
Zn2 O7 1.996(5) . ?
Zn2 O2 2.002(5) 8_456 ?
Zn2 O5 2.014(5) 1_455 ?
Zn2 O4 2.039(5) 3_445 ?
Zn2 O8 2.427(6) . ?
Zn2 C22 2.540(8) . ?
O1 C7 1.244(8) . ?
O2 C7 1.252(8) . ?
O3 C8 1.223(9) . ?
O3 H3 0.8400 . ?
O4 C8 1.282(8) . ?
O5 C21 1.269(8) . ?
O6 C21 1.247(8) . ?
O7 C22 1.256(10) . ?
O8 C22 1.231(10) . ?
C1 C2 1.386(10) . ?
C1 C6 1.403(10) . ?
C1 C9 1.486(13) . ?
C1 C9A 1.489(13) . ?
C2 C3 1.388(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(9) . ?
C3 C7 1.524(9) . ?
C4 C5 1.383(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(10) . ?
C5 C8 1.500(10) . ?
C6 H6 0.9500 . ?
C9 C10 1.388(13) . ?
C9 C14 1.409(12) . ?
C10 C11 1.380(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(13) . ?
C12 C15 1.485(11) . ?
C13 C14 1.381(12) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C9A C10A 1.379(12) . ?
C9A C14A 1.384(13) . ?
C10A C11A 1.374(12) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.394(13) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.397(13) . ?
C12A C15 1.491(11) . ?
C13A C14A 1.385(12) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15 C20 1.394(10) . ?
C15 C16 1.427(10) . ?
C16 C17 1.377(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(10) . ?
C17 C21 1.500(9) . ?
C18 C19 1.412(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(11) . ?
C19 C22 1.504(10) . ?
C20 H20 0.9500 . ?
O9 C23 1.447(19) . ?
O9 H9A 0.8400(11) . ?
C23 C24 1.538(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O10 H10B 0.8400(11) . ?
O10 H10C 0.8400(11) . ?
O11 C25 1.45(2) . ?
O11 H11O 0.841(11) . ?
C25 C26 1.56(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O12 C27 1.4500(11) . ?
O12 H12 0.840(11) . ?
C27 C28 1.5401(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
O1 Zn1 O1 180.0 . 5_665 ?
O1 Zn1 O6 95.37(19) . 8_455 ?
O1 Zn1 O6 84.63(19) 5_665 8_455 ?
O1 Zn1 O6 84.63(19) . 4_655 ?
O1 Zn1 O6 95.37(19) 5_665 4_655 ?
O6 Zn1 O6 180.0(3) 8_455 4_655 ?
O1 Zn1 O4 88.54(18) . 2_655 ?
O1 Zn1 O4 91.47(18) 5_665 2_655 ?
O6 Zn1 O4 88.44(18) 8_455 2_655 ?
O6 Zn1 O4 91.56(18) 4_655 2_655 ?
O1 Zn1 O4 91.46(18) . 6_565 ?
O1 Zn1 O4 88.53(18) 5_665 6_565 ?
O6 Zn1 O4 91.56(17) 8_455 6_565 ?
O6 Zn1 O4 88.44(18) 4_655 6_565 ?
O4 Zn1 O4 180.0(2) 2_655 6_565 ?
O7 Zn2 O2 105.5(2) . 8_456 ?
O7 Zn2 O5 97.6(2) . 1_455 ?
O2 Zn2 O5 101.9(2) 8_456 1_455 ?
O7 Zn2 O4 132.9(2) . 3_445 ?
O2 Zn2 O4 107.37(19) 8_456 3_445 ?
O5 Zn2 O4 107.4(2) 1_455 3_445 ?
O7 Zn2 O8 57.7(2) . . ?
O2 Zn2 O8 91.9(2) 8_456 . ?
O5 Zn2 O8 154.5(2) 1_455 . ?
O4 Zn2 O8 88.3(2) 3_445 . ?
O7 Zn2 C22 29.1(2) . . ?
O2 Zn2 C22 99.3(2) 8_456 . ?
O5 Zn2 C22 126.6(2) 1_455 . ?
O4 Zn2 C22 111.9(2) 3_445 . ?
O8 Zn2 C22 28.6(2) . . ?
C7 O1 Zn1 129.4(4) . . ?
C7 O2 Zn2 125.0(4) . 8 ?
C8 O3 H3 109.5 . . ?
C8 O4 Zn2 103.6(4) . 3 ?
C8 O4 Zn1 133.2(4) . 2_655 ?
Zn2 O4 Zn1 100.1(2) 3 2_655 ?
C21 O5 Zn2 113.4(4) . 1_655 ?
C21 O6 Zn1 143.8(4) . 4_645 ?
C22 O7 Zn2 100.2(5) . . ?
C22 O8 Zn2 80.8(5) . . ?
C2 C1 C6 120.0(7) . . ?
C2 C1 C9 118.0(9) . . ?
C6 C1 C9 121.8(9) . . ?
C2 C1 C9A 119.2(9) . . ?
C6 C1 C9A 120.7(9) . . ?
C1 C2 C3 120.1(7) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 C7 121.1(6) . . ?
C2 C3 C7 118.5(6) . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 C8 118.9(6) . . ?
C6 C5 C8 121.2(6) . . ?
C1 C6 C5 119.1(7) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
O1 C7 O2 127.4(6) . . ?
O1 C7 C3 115.1(6) . . ?
O2 C7 C3 117.5(6) . . ?
O3 C8 O4 119.8(7) . . ?
O3 C8 C5 119.7(6) . . ?
O4 C8 C5 120.4(6) . . ?
C10 C9 C14 116.3(9) . . ?
C10 C9 C1 121.2(10) . . ?
C14 C9 C1 121.5(12) . . ?
C11 C10 C9 123.5(11) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C10 C11 C12 119.0(10) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 119.2(9) . . ?
C11 C12 C15 119.6(11) . . ?
C13 C12 C15 120.9(11) . . ?
C14 C13 C12 121.1(10) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 120.5(11) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C10A C9A C14A 119.1(10) . . ?
C10A C9A C1 123.2(12) . . ?
C14A C9A C1 117.6(10) . . ?
C11A C10A C9A 120.8(11) . . ?
C11A C10A H10A 119.6 . . ?
C9A C10A H10A 119.6 . . ?
C10A C11A C12A 121.7(11) . . ?
C10A C11A H11A 119.1 . . ?
C12A C11A H11A 119.1 . . ?
C11A C12A C13A 116.5(9) . . ?
C11A C12A C15 120.0(11) . . ?
C13A C12A C15 123.5(11) . . ?
C14A C13A C12A 122.1(10) . . ?
C14A C13A H13A 118.9 . . ?
C12A C13A H13A 118.9 . . ?
C9A C14A C13A 119.7(10) . . ?
C9A C14A H14A 120.2 . . ?
C13A C14A H14A 120.2 . . ?
C20 C15 C16 117.5(6) . . ?
C20 C15 C12 120.2(9) . . ?
C16 C15 C12 122.1(9) . . ?
C20 C15 C12A 121.7(9) . . ?
C16 C15 C12A 120.8(9) . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.8(6) . . ?
C16 C17 C21 120.8(6) . . ?
C18 C17 C21 118.4(6) . . ?
C17 C18 C19 118.9(6) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 C22 120.6(7) . . ?
C18 C19 C22 119.4(6) . . ?
C19 C20 C15 121.9(6) . . ?
C19 C20 H20 119.0 . . ?
C15 C20 H20 119.0 . . ?
O6 C21 O5 125.2(6) . . ?
O6 C21 C17 116.8(6) . . ?
O5 C21 C17 117.9(5) . . ?
O8 C22 O7 121.2(7) . . ?
O8 C22 C19 121.0(7) . . ?
O7 C22 C19 117.7(7) . . ?
O8 C22 Zn2 70.6(4) . . ?
O7 C22 Zn2 50.7(4) . . ?
C19 C22 Zn2 168.3(6) . . ?
C23 O9 H9A 104.9(16) . . ?
O9 C23 C24 115(3) . . ?
O9 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
O9 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H10B O10 H10C 112.9(2) . . ?
C25 O11 H11O 104(2) . . ?
O11 C25 C26 115(2) . . ?
O11 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
O11 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O12 H12 104.6(11) . . ?
O12 C27 C28 116.27(12) . . ?
O12 C27 H27A 108.2 . . ?
C28 C27 H27A 108.2 . . ?
O12 C27 H27B 108.2 . . ?
C28 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C6 C1 C2 C3 -3.0(11) . . . . ?
C9 C1 C2 C3 172.3(9) . . . . ?
C9A C1 C2 C3 -179.0(9) . . . . ?
C1 C2 C3 C4 1.6(11) . . . . ?
C1 C2 C3 C7 -176.9(6) . . . . ?
C2 C3 C4 C5 0.8(10) . . . . ?
C7 C3 C4 C5 179.2(6) . . . . ?
C3 C4 C5 C6 -1.8(10) . . . . ?
C3 C4 C5 C8 176.8(6) . . . . ?
C2 C1 C6 C5 1.9(10) . . . . ?
C9 C1 C6 C5 -173.1(9) . . . . ?
C9A C1 C6 C5 177.9(9) . . . . ?
C4 C5 C6 C1 0.4(10) . . . . ?
C8 C5 C6 C1 -178.2(6) . . . . ?
Zn1 O1 C7 O2 27.9(10) . . . . ?
Zn1 O1 C7 C3 -152.5(4) . . . . ?
Zn2 O2 C7 O1 7.6(10) 8 . . . ?
Zn2 O2 C7 C3 -172.0(4) 8 . . . ?
C4 C3 C7 O1 -18.1(9) . . . . ?
C2 C3 C7 O1 160.3(6) . . . . ?
C4 C3 C7 O2 161.5(6) . . . . ?
C2 C3 C7 O2 -20.0(9) . . . . ?
Zn2 O4 C8 O3 -1.3(7) 3 . . . ?
Zn1 O4 C8 O3 116.9(7) 2_655 . . . ?
Zn2 O4 C8 C5 176.2(5) 3 . . . ?
Zn1 O4 C8 C5 -65.5(8) 2_655 . . . ?
C4 C5 C8 O3 -16.6(10) . . . . ?
C6 C5 C8 O3 162.0(7) . . . . ?
C4 C5 C8 O4 165.8(6) . . . . ?
C6 C5 C8 O4 -15.6(10) . . . . ?
C2 C1 C9 C10 129.0(15) . . . . ?
C6 C1 C9 C10 -56(2) . . . . ?
C2 C1 C9 C14 -39(2) . . . . ?
C6 C1 C9 C14 135.9(14) . . . . ?
C14 C9 C10 C11 -4(3) . . . . ?
C1 C9 C10 C11 -172.4(14) . . . . ?
C9 C10 C11 C12 1(3) . . . . ?
C10 C11 C12 C13 -1(3) . . . . ?
C10 C11 C12 C15 -174.9(15) . . . . ?
C11 C12 C13 C14 5(3) . . . . ?
C15 C12 C13 C14 178.5(15) . . . . ?
C12 C13 C14 C9 -8(3) . . . . ?
C10 C9 C14 C13 7(3) . . . . ?
C1 C9 C14 C13 175.9(14) . . . . ?
C2 C1 C9A C10A 47(2) . . . . ?
C6 C1 C9A C10A -129.1(16) . . . . ?
C2 C1 C9A C14A -128.5(14) . . . . ?
C6 C1 C9A C14A 55.5(19) . . . . ?
C14A C9A C10A C11A 3(3) . . . . ?
C1 C9A C10A C11A -172.6(15) . . . . ?
C9A C10A C11A C12A 0(3) . . . . ?
C10A C11A C12A C13A -2(3) . . . . ?
C10A C11A C12A C15 175.7(15) . . . . ?
C11A C12A C13A C14A 1(3) . . . . ?
C15 C12A C13A C14A -176.5(15) . . . . ?
C10A C9A C14A C13A -3(3) . . . . ?
C1 C9A C14A C13A 172.1(14) . . . . ?
C12A C13A C14A C9A 2(3) . . . . ?
C11 C12 C15 C20 139.1(15) . . . . ?
C13 C12 C15 C20 -35(2) . . . . ?
C11 C12 C15 C16 -46(2) . . . . ?
C13 C12 C15 C16 139.9(15) . . . . ?
C11A C12A C15 C20 -140.7(15) . . . . ?
C13A C12A C15 C20 37(2) . . . . ?
C11A C12A C15 C16 41(2) . . . . ?
C13A C12A C15 C16 -141.9(16) . . . . ?
C20 C15 C16 C17 -2.4(12) . . . . ?
C12 C15 C16 C17 -177.2(11) . . . . ?
C12A C15 C16 C17 176.4(11) . . . . ?
C15 C16 C17 C18 3.5(12) . . . . ?
C15 C16 C17 C21 -177.7(7) . . . . ?
C16 C17 C18 C19 -3.0(12) . . . . ?
C21 C17 C18 C19 178.2(7) . . . . ?
C17 C18 C19 C20 1.4(11) . . . . ?
C17 C18 C19 C22 -178.2(7) . . . . ?
C18 C19 C20 C15 -0.4(12) . . . . ?
C22 C19 C20 C15 179.2(7) . . . . ?
C16 C15 C20 C19 0.9(12) . . . . ?
C12 C15 C20 C19 175.8(11) . . . . ?
C12A C15 C20 C19 -177.9(11) . . . . ?
Zn1 O6 C21 O5 -35.0(13) 4_645 . . . ?
Zn1 O6 C21 C17 148.4(6) 4_645 . . . ?
Zn2 O5 C21 O6 -1.1(9) 1_655 . . . ?
Zn2 O5 C21 C17 175.5(5) 1_655 . . . ?
C16 C17 C21 O6 168.6(7) . . . . ?
C18 C17 C21 O6 -12.6(10) . . . . ?
C16 C17 C21 O5 -8.3(11) . . . . ?
C18 C17 C21 O5 170.5(7) . . . . ?
Zn2 O8 C22 O7 -1.8(8) . . . . ?
Zn2 O8 C22 C19 -178.4(8) . . . . ?
Zn2 O7 C22 O8 2.2(10) . . . . ?
Zn2 O7 C22 C19 178.9(6) . . . . ?
C20 C19 C22 O8 177.8(8) . . . . ?
C18 C19 C22 O8 -2.5(12) . . . . ?
C20 C19 C22 O7 1.1(12) . . . . ?
C18 C19 C22 O7 -179.2(7) . . . . ?
C20 C19 C22 Zn2 5(3) . . . . ?
C18 C19 C22 Zn2 -175(3) . . . . ?

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
_geom_hbond_publ_flag
O3 H3 O12^a 0.84 2.10 2.89(3) 155.5 . yes
O10^a H10C^a O8 0.8400(11) 2.34(4) 2.83(2) 117(4) 5_656 yes

_refine_diff_density_max         1.200
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.152



_exptl_crystal_preparation       Luminescent
