# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_239DGA15_0m
_database_code_depnum_ccdc_archive 'CCDC 2241940'
loop_
_audit_author_name
_audit_author_address
'Diego Martinez Otero'
;UNAM
Mexico
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-06-02 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         'C28 H24 O14 Zn3, 0.6(C2 H6 O)'
_chemical_formula_sum            'C29.20 H27.60 O14.60 Zn3'
_chemical_formula_weight         808.22

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      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                   20.1166(14)
_cell_length_b                   10.6178(7)
_cell_length_c                   16.0756(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.3899(12)
_cell_angle_gamma                90
_cell_volume                     3258.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.54

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             1638
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    2.260
_shelx_estimated_absorpt_T_min   0.570
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            34640
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.134
_diffrn_reflns_theta_max         27.443
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3718
_reflns_number_gt                3404
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0659P)²+16.8498P] 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         3718
_refine_ls_number_parameters     326
_refine_ls_number_restraints     361
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.061
_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 0.42547(2) 0.65968(3) 0.59051(2) 0.02774(14) Uani 1 1 d . . . . .
Zn2 Zn 0.2500 1.2500 1.0000 0.02543(15) Uani 1 2 d S . P . .
O1 O 0.41304(15) 0.7606(3) 0.68548(17) 0.0383(6) Uani 1 1 d . . . . .
O2 O 0.31611(17) 0.8570(2) 0.60054(16) 0.0399(7) Uani 1 1 d . . . . .
O3 O 0.32768(16) 1.2709(2) 0.94008(18) 0.0392(6) Uani 1 1 d . . . . .
O4 O 0.44050(16) 1.2273(2) 1.00157(16) 0.0380(6) Uani 1 1 d . . . . .
C1 C 0.3649(2) 0.8464(3) 0.6698(2) 0.0291(7) Uani 1 1 d . . . . .
C2 C 0.37095(19) 0.9412(3) 0.7412(2) 0.0291(7) Uani 1 1 d . . . . .
C3 C 0.4312(2) 0.9487(3) 0.8131(2) 0.0322(7) Uani 1 1 d . . . . .
H3 H 0.4692 0.8929 0.8181 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4356(2) 1.0383(3) 0.8776(2) 0.0330(7) Uani 1 1 d . . . . .
H4 H 0.4771 1.0453 0.9262 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3791(2) 1.1178(3) 0.8713(2) 0.0298(7) Uani 1 1 d . . . . .
C6 C 0.3190(2) 1.1099(4) 0.7993(3) 0.0419(9) Uani 1 1 d . . . . .
H6 H 0.2805 1.1641 0.7947 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3156(2) 1.0218(4) 0.7336(3) 0.0410(9) Uani 1 1 d . . . . .
H7 H 0.2750 1.0174 0.6835 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3823(2) 1.2111(3) 0.9426(2) 0.0330(8) Uani 1 1 d . . . . .
O5 O 0.3921(4) 0.4958(9) 0.5711(5) 0.0290(11) Uani 0.5 1 d D U P A -1
O6 O 0.2916(4) 0.5802(10) 0.5712(7) 0.0264(13) Uani 0.5 1 d D U P A -1
C9 C 0.3276(5) 0.4897(9) 0.5579(7) 0.0281(10) Uani 0.5 1 d D U P A -1
C10 C 0.2924(4) 0.3643(9) 0.5327(6) 0.0286(9) Uani 0.5 1 d D U P A -1
C11 C 0.3309(4) 0.2611(8) 0.5221(5) 0.0292(10) Uani 0.5 1 d D U P A -1
H11 H 0.3799 0.2687 0.5330 0.035 Uiso 0.5 1 calc R U P A -1
C12 C 0.2980(4) 0.1464(8) 0.4954(5) 0.0287(10) Uani 0.5 1 d D U P A -1
H12 H 0.3246 0.0758 0.4880 0.034 Uiso 0.5 1 calc R U P A -1
C13 C 0.2271(4) 0.1349(9) 0.4795(6) 0.0278(9) Uani 0.5 1 d D U P A -1
C14 C 0.1889(4) 0.2351(8) 0.4975(5) 0.0291(10) Uani 0.5 1 d D U P A -1
H14 H 0.1408 0.2245 0.4919 0.035 Uiso 0.5 1 calc R U P A -1
C15 C 0.2217(4) 0.3520(8) 0.5238(5) 0.0291(10) Uani 0.5 1 d D U P A -1
H15 H 0.1960 0.4212 0.5354 0.035 Uiso 0.5 1 calc R U P A -1
C16 C 0.1922(4) 0.0100(9) 0.4517(6) 0.0266(10) Uani 0.5 1 d D U P A -1
O7 O 0.2274(4) -0.0807(10) 0.4391(6) 0.0240(13) Uani 0.5 1 d D U P A -1
O8 O 0.1269(4) 0.0061(8) 0.4446(5) 0.0293(13) Uani 0.5 1 d D U P A -1
O9 O 0.5281(3) 0.6211(6) 0.6621(4) 0.0410(14) Uani 0.690(10) 1 d D U P A 1
H9 H 0.503(3) 0.564(2) 0.672(5) 0.061 Uiso 0.690(10) 1 d D U P A 1
C17 C 0.5742(4) 0.5679(10) 0.6230(6) 0.0667(19) Uani 0.690(10) 1 d D U P A 1
H17A H 0.6001 0.6343 0.6028 0.080 Uiso 0.690(10) 1 calc R U P A 1
H17B H 0.5486 0.5153 0.5722 0.080 Uiso 0.690(10) 1 calc R U P A 1
C18 C 0.6273(4) 0.4829(9) 0.6983(6) 0.081(3) Uani 0.690(10) 1 d D U P A 1
H18A H 0.6007 0.4194 0.7187 0.121 Uiso 0.690(10) 1 calc R U P A 1
H18B H 0.6528 0.5367 0.7476 0.121 Uiso 0.690(10) 1 calc R U P A 1
H18C H 0.6607 0.4409 0.6744 0.121 Uiso 0.690(10) 1 calc R U P A 1
O9A O 0.5159(7) 0.5825(13) 0.6471(10) 0.041(2) Uani 0.310(10) 1 d D U P A 2
H9A H 0.5270(14) 0.645(2) 0.680(3) 0.061 Uiso 0.310(10) 1 d D U P A 2
C17A C 0.5704(8) 0.5089(15) 0.6477(13) 0.059(3) Uani 0.310(10) 1 d D U P A 2
H17C H 0.5609 0.4666 0.5903 0.071 Uiso 0.310(10) 1 calc R U P A 2
H17D H 0.5774 0.4433 0.6934 0.071 Uiso 0.310(10) 1 calc R U P A 2
C18A C 0.6382(7) 0.5921(19) 0.6669(11) 0.061(4) Uani 0.310(10) 1 d D U P A 2
H18D H 0.6614 0.5746 0.6230 0.092 Uiso 0.310(10) 1 calc R U P A 2
H18E H 0.6701 0.5724 0.7255 0.092 Uiso 0.310(10) 1 calc R U P A 2
H18F H 0.6253 0.6814 0.6643 0.092 Uiso 0.310(10) 1 calc R U P A 2
O10 O 0.5472(6) 0.3876(9) 0.7605(7) 0.054(3) Uani 0.300(7) 1 d D . P B -1
H10 H 0.542(11) 0.444(15) 0.795(11) 0.080 Uiso 0.300(7) 1 d D U P B -1
C19 C 0.5213(7) 0.2671(10) 0.7689(9) 0.044(4) Uani 0.300(7) 1 d D . P B -1
H19A H 0.5013 0.2652 0.8178 0.052 Uiso 0.300(7) 1 calc R U P B -1
H19B H 0.5592 0.2036 0.7803 0.052 Uiso 0.300(7) 1 calc R U P B -1
C20 C 0.4621(8) 0.2394(15) 0.6777(10) 0.055(4) Uani 0.300(7) 1 d D . P B -1
H20A H 0.4419 0.1559 0.6796 0.083 Uiso 0.300(7) 1 calc R U P B -1
H20B H 0.4252 0.3033 0.6673 0.083 Uiso 0.300(7) 1 calc R U P B -1
H20C H 0.4828 0.2421 0.6301 0.083 Uiso 0.300(7) 1 calc R U P B -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 O5 1.855(9) . ?
Zn1 O9A 1.940(13) . ?
Zn1 O1 1.945(2) . ?
Zn1 O4 1.962(2) 6_575 ?
Zn1 O9 2.063(6) . ?
Zn1 C9 2.599(9) . ?
Zn1 H9 1.97(8) . ?
Zn1 H9A 2.10(3) . ?
Zn2 O2 2.078(2) 6_576 ?
Zn2 O2 2.078(2) 4_556 ?
Zn2 O3 2.090(3) 7_577 ?
Zn2 O3 2.090(3) . ?
O1 C1 1.295(5) . ?
O2 C1 1.235(4) . ?
O2 Zn2 2.078(2) 4_546 ?
O3 C8 1.259(5) . ?
O4 C8 1.264(5) . ?
O4 Zn1 1.962(2) 6_576 ?
C1 C2 1.503(4) . ?
C2 C7 1.379(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(5) . ?
C5 C8 1.501(4) . ?
C6 C7 1.396(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
O5 C9 1.249(10) . ?
O6 C9 1.261(11) . ?
C9 C10 1.502(8) . ?
C10 C11 1.383(8) . ?
C10 C15 1.391(9) . ?
C11 C12 1.387(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(8) . ?
C13 C16 1.501(8) . ?
C14 C15 1.406(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 O7 1.248(10) . ?
C16 O8 1.285(10) . ?
O9 C17 1.393(8) . ?
O9 H9 0.840(10) . ?
C17 C18 1.614(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O9A C17A 1.344(14) . ?
O9A H9A 0.8400(11) . ?
C17A C18A 1.571(16) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
O10 C19 1.403(11) . ?
O10 H10 0.84(2) . ?
C19 C20 1.599(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
O5 Zn1 O1 121.3(3) . . ?
O9A Zn1 O1 101.5(4) . . ?
O5 Zn1 O4 125.6(3) . 6_575 ?
O9A Zn1 O4 105.2(4) . 6_575 ?
O1 Zn1 O4 108.82(12) . 6_575 ?
O5 Zn1 O9 98.8(3) . . ?
O1 Zn1 O9 91.45(18) . . ?
O4 Zn1 O9 99.8(2) 6_575 . ?
O5 Zn1 C9 26.4(3) . . ?
O1 Zn1 C9 105.3(3) . . ?
O4 Zn1 C9 124.0(2) 6_575 . ?
O9 Zn1 C9 122.4(3) . . ?
O5 Zn1 H9 78.2(10) . . ?
O1 Zn1 H9 91.8(13) . . ?
O4 Zn1 H9 122.0(4) 6_575 . ?
O9 Zn1 H9 23.9(4) . . ?
C9 Zn1 H9 99.5(7) . . ?
O9A Zn1 H9A 23.5(3) . . ?
O1 Zn1 H9A 80.7(6) . . ?
O4 Zn1 H9A 101.8(13) 6_575 . ?
O2 Zn2 O2 180.0 6_576 4_556 ?
O2 Zn2 O3 88.38(12) 6_576 7_577 ?
O2 Zn2 O3 91.62(12) 4_556 7_577 ?
O2 Zn2 O3 91.62(12) 6_576 . ?
O2 Zn2 O3 88.38(12) 4_556 . ?
O3 Zn2 O3 180.00(11) 7_577 . ?
C1 O1 Zn1 120.5(2) . . ?
C1 O2 Zn2 141.5(2) . 4_546 ?
C8 O3 Zn2 134.8(2) . . ?
C8 O4 Zn1 108.1(2) . 6_576 ?
O2 C1 O1 125.0(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 C2 116.6(3) . . ?
C7 C2 C3 120.4(3) . . ?
C7 C2 C1 118.7(3) . . ?
C3 C2 C1 120.9(3) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 C8 119.6(3) . . ?
C4 C5 C8 120.5(3) . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 120.2(3) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O3 C8 O4 123.2(3) . . ?
O3 C8 C5 118.8(3) . . ?
O4 C8 C5 118.0(3) . . ?
C9 O5 Zn1 112.2(6) . . ?
O5 C9 O6 123.6(7) . . ?
O5 C9 C10 117.9(7) . . ?
O6 C9 C10 118.3(7) . . ?
O5 C9 Zn1 41.4(4) . . ?
O6 C9 Zn1 82.9(5) . . ?
C10 C9 Zn1 158.8(6) . . ?
C11 C10 C15 120.4(6) . . ?
C11 C10 C9 120.1(6) . . ?
C15 C10 C9 119.4(6) . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.1(6) . . ?
C12 C13 C16 119.6(6) . . ?
C14 C13 C16 120.0(6) . . ?
C13 C14 C15 119.9(7) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 118.8(6) . . ?
C10 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
O7 C16 O8 125.3(7) . . ?
O7 C16 C13 119.7(6) . . ?
O8 C16 C13 115.0(6) . . ?
C17 O9 Zn1 121.4(5) . . ?
C17 O9 H9 108.8(14) . . ?
Zn1 O9 H9 72(6) . . ?
O9 C17 C18 105.4(7) . . ?
O9 C17 H17A 110.7 . . ?
C18 C17 H17A 110.7 . . ?
O9 C17 H17B 110.7 . . ?
C18 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17A O9A Zn1 153.1(14) . . ?
C17A O9A H9A 113.7(13) . . ?
Zn1 O9A H9A 89.2(19) . . ?
O9A C17A C18A 109.3(12) . . ?
O9A C17A H17C 109.8 . . ?
C18A C17A H17C 109.8 . . ?
O9A C17A H17D 109.8 . . ?
C18A C17A H17D 109.8 . . ?
H17C C17A H17D 108.3 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C19 O10 H10 117(10) . . ?
O10 C19 C20 105.7(9) . . ?
O10 C19 H19A 110.6 . . ?
C20 C19 H19A 110.6 . . ?
O10 C19 H19B 110.6 . . ?
C20 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Zn2 O2 C1 O1 33.4(7) 4_546 . . . ?
Zn2 O2 C1 C2 -148.2(3) 4_546 . . . ?
Zn1 O1 C1 O2 13.9(5) . . . . ?
Zn1 O1 C1 C2 -164.5(2) . . . . ?
O2 C1 C2 C7 11.6(5) . . . . ?
O1 C1 C2 C7 -169.9(3) . . . . ?
O2 C1 C2 C3 -167.7(3) . . . . ?
O1 C1 C2 C3 10.8(5) . . . . ?
C7 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C3 C4 179.3(3) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C3 C4 C5 C8 177.5(3) . . . . ?
C4 C5 C6 C7 0.1(6) . . . . ?
C8 C5 C6 C7 -179.0(4) . . . . ?
C3 C2 C7 C6 -1.5(6) . . . . ?
C1 C2 C7 C6 179.1(4) . . . . ?
C5 C6 C7 C2 1.5(7) . . . . ?
Zn2 O3 C8 O4 -83.5(5) . . . . ?
Zn2 O3 C8 C5 97.8(4) . . . . ?
Zn1 O4 C8 O3 7.0(4) 6_576 . . . ?
Zn1 O4 C8 C5 -174.2(2) 6_576 . . . ?
C6 C5 C8 O3 7.6(5) . . . . ?
C4 C5 C8 O3 -171.6(3) . . . . ?
C6 C5 C8 O4 -171.2(4) . . . . ?
C4 C5 C8 O4 9.6(5) . . . . ?
O1 Zn1 O5 C9 58.0(6) . . . . ?
O4 Zn1 O5 C9 -96.0(6) 6_575 . . . ?
O9 Zn1 O5 C9 155.2(6) . . . . ?
Zn1 O5 C9 O6 -11.6(11) . . . . ?
Zn1 O5 C9 C10 174.3(6) . . . . ?
O5 C9 C10 C11 -2.1(11) . . . . ?
O6 C9 C10 C11 -176.6(8) . . . . ?
Zn1 C9 C10 C11 8.3(19) . . . . ?
O5 C9 C10 C15 175.3(8) . . . . ?
O6 C9 C10 C15 0.8(11) . . . . ?
Zn1 C9 C10 C15 -174.3(13) . . . . ?
C15 C10 C11 C12 5.3(11) . . . . ?
C9 C10 C11 C12 -177.4(7) . . . . ?
C10 C11 C12 C13 -0.1(10) . . . . ?
C11 C12 C13 C14 -5.6(11) . . . . ?
C11 C12 C13 C16 -179.3(7) . . . . ?
C12 C13 C14 C15 6.1(11) . . . . ?
C16 C13 C14 C15 179.8(6) . . . . ?
C11 C10 C15 C14 -4.7(11) . . . . ?
C9 C10 C15 C14 178.0(7) . . . . ?
C13 C14 C15 C10 -1.0(10) . . . . ?
C12 C13 C16 O7 -3.4(11) . . . . ?
C14 C13 C16 O7 -177.1(7) . . . . ?
C12 C13 C16 O8 175.1(7) . . . . ?
C14 C13 C16 O8 1.4(10) . . . . ?
Zn1 O9 C17 C18 -148.3(6) . . . . ?
Zn1 O9A C17A C18A 116(2) . . . . ?

_refine_diff_density_max         2.250
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.111



_exptl_crystal_preparation       Luminescent
