# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_as
_audit_block_doi                 10.5517/ccdc.csd.cc1mxngn
_database_code_depnum_ccdc_archive 'CCDC 1517092'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H18 O11 Zn2'
_chemical_formula_weight         649.15

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.3800(15)
_cell_length_b                   28.290(6)
_cell_length_c                   22.470(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.13(3)
_cell_angle_gamma                90
_cell_volume                     4631.9(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12007
_cell_measurement_theta_min      2.3332
_cell_measurement_theta_max      31.0697

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.931
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.071
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Molybdenum
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29923
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             8233
_reflns_number_gt                5418
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.1298P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8233
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.2264
_refine_ls_wR_factor_gt          0.2117
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
C1 C -0.0896(6) 0.08731(18) 0.2554(2) 0.0238(12) Uani 1 1 d . . . . .
C2 C 0.0634(6) 0.12059(17) 0.2798(2) 0.0207(11) Uani 1 1 d . . . . .
C3 C 0.0210(7) 0.16242(18) 0.3070(2) 0.0264(12) Uani 1 1 d . . . . .
H3 H -0.1014 0.1692 0.3085 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1542(7) 0.19446(17) 0.3319(2) 0.0254(12) Uani 1 1 d . . . . .
C5 C 0.3378(7) 0.18303(19) 0.3278(3) 0.0316(14) Uani 1 1 d . . . . .
H5 H 0.4306 0.2039 0.3435 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3830(7) 0.1416(2) 0.3010(3) 0.0374(15) Uani 1 1 d . . . . .
H6 H 0.5056 0.1352 0.2992 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2509(7) 0.10932(17) 0.2769(2) 0.0230(12) Uani 1 1 d . . . . .
C8 C 0.1120(7) 0.23982(17) 0.3612(2) 0.0267(12) Uani 1 1 d . . . . .
C9 C -0.0465(7) 0.26561(18) 0.3418(3) 0.0273(13) Uani 1 1 d . . . . .
H9 H -0.1321 0.2539 0.3104 0.033 Uiso 1 1 calc R U . . .
C10 C -0.0801(7) 0.30849(18) 0.3681(2) 0.0244(12) Uani 1 1 d . . . . .
C11 C 0.0531(7) 0.3265(2) 0.4146(3) 0.0332(14) Uani 1 1 d . . . . .
H11 H 0.0342 0.3556 0.4318 0.040 Uiso 1 1 calc R U . . .
C12 C 0.2145(7) 0.30086(19) 0.4354(3) 0.0326(14) Uani 1 1 d . . . . .
C13 C 0.2378(7) 0.25780(18) 0.4076(3) 0.0319(14) Uani 1 1 d . . . . .
H13 H 0.3433 0.2404 0.4209 0.038 Uiso 1 1 calc R U . . .
C14 C -0.2478(7) 0.33654(17) 0.3464(2) 0.0243(12) Uani 1 1 d . . . . .
C15 C -0.4162(7) 0.31398(19) 0.3317(3) 0.0346(14) Uani 1 1 d . . . . .
H15 H -0.4197 0.2812 0.3340 0.042 Uiso 1 1 calc R U . . .
C16 C -0.5815(8) 0.3385(2) 0.3134(3) 0.0415(16) Uani 1 1 d . . . . .
H16 H -0.6930 0.3225 0.3063 0.050 Uiso 1 1 calc R U . . .
C17 C -0.5737(7) 0.3874(2) 0.3062(3) 0.0358(14) Uani 1 1 d . . . . .
C18 C -0.4065(7) 0.41142(19) 0.3175(3) 0.0296(13) Uani 1 1 d . . . . .
C19 C -0.2470(7) 0.38505(18) 0.3381(3) 0.0290(13) Uani 1 1 d . . . . .
H19 H -0.1356 0.4010 0.3466 0.035 Uiso 1 1 calc R U . . .
C20 C -0.3916(8) 0.46233(19) 0.3087(3) 0.0319(14) Uani 1 1 d . . . . .
C21 C 0.3600(7) 0.3204(2) 0.4830(3) 0.0345(14) Uani 1 1 d . . . . .
C22 C 0.3227(7) 0.34952(19) 0.5302(3) 0.0332(14) Uani 1 1 d . . . . .
H22 H 0.2010 0.3568 0.5323 0.040 Uiso 1 1 calc R U . . .
C23 C 0.4572(7) 0.3679(2) 0.5734(3) 0.0320(14) Uani 1 1 d . . . . .
C24 C 0.6388(7) 0.3564(2) 0.5709(3) 0.0403(16) Uani 1 1 d . . . . .
C25 C 0.6834(8) 0.3269(2) 0.5251(3) 0.0511(19) Uani 1 1 d . . . . .
H25 H 0.8049 0.3194 0.5231 0.061 Uiso 1 1 calc R U . . .
C26 C 0.5451(8) 0.3096(2) 0.4841(3) 0.0430(16) Uani 1 1 d . . . . .
H26 H 0.5753 0.2892 0.4547 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4085(7) 0.39921(19) 0.6218(3) 0.0291(13) Uani 1 1 d . . . . .
O1 O 0.2966(5) 0.06872(13) 0.25272(18) 0.0308(9) Uani 1 1 d . . . . .
O2 O -0.0754(5) 0.05735(13) 0.21536(19) 0.0313(9) Uani 1 1 d . . . . .
O3 O -0.2382(5) 0.09121(13) 0.27741(18) 0.0337(10) Uani 1 1 d . . . . .
O4 O -0.7366(5) 0.41018(15) 0.2877(2) 0.0512(13) Uani 1 1 d . . . . .
H4 H -0.7162 0.4376 0.2788 0.077 Uiso 1 1 calc R U . . .
O5 O -0.5389(5) 0.48561(13) 0.2907(2) 0.0410(11) Uani 1 1 d . . . . .
O6 O -0.2363(5) 0.48133(13) 0.31958(19) 0.0375(10) Uani 1 1 d . . . . .
O7 O 0.2382(5) 0.40869(14) 0.6213(2) 0.0406(11) Uani 1 1 d . . . . .
O8 O 0.5349(5) 0.41591(16) 0.6599(2) 0.0453(12) Uani 1 1 d . . . . .
O9 O 0.7844(6) 0.3739(2) 0.6115(3) 0.0651(16) Uani 1 1 d . . . . .
H9A H 0.7457 0.3921 0.6349 0.098 Uiso 1 1 calc R U . . .
O10 O -0.4053(6) 0.01926(18) 0.3345(2) 0.0646(15) Uani 1 1 d . . . . .
H10A H -0.4708 -0.0055 0.3339 0.078 Uiso 1 1 d R U . . .
H10B H -0.2935 0.0113 0.3443 0.078 Uiso 1 1 d R U . . .
O11 O -0.0406(7) 0.02441(16) 0.0937(2) 0.0644(15) Uani 1 1 d . . . . .
H11B H -0.0029 -0.0019 0.0822 0.077 Uiso 1 1 d R U . . .
H11A H -0.0403 0.0442 0.0671 0.097 Uiso 1 1 d R U . . .
Zn1 Zn 0.13730(8) 0.04717(2) 0.17419(3) 0.0230(2) Uani 1 1 d . . . . .
Zn2 Zn -0.44598(8) 0.05087(2) 0.24499(3) 0.0252(2) 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 O2 1.252(6) . ?
C1 O3 1.278(6) . ?
C1 C2 1.506(7) . ?
C2 C3 1.390(7) . ?
C2 C7 1.431(7) . ?
C3 C4 1.388(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.410(7) . ?
C4 C8 1.498(7) . ?
C5 C6 1.383(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(7) . ?
C6 H6 0.9300 . ?
C7 O1 1.337(6) . ?
C8 C13 1.378(7) . ?
C8 C9 1.389(7) . ?
C9 C10 1.389(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.412(7) . ?
C10 C14 1.486(7) . ?
C11 C12 1.409(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(8) . ?
C12 C21 1.497(8) . ?
C13 H13 0.9300 . ?
C14 C19 1.385(7) . ?
C14 C15 1.389(7) . ?
C15 C16 1.407(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(8) . ?
C16 H16 0.9300 . ?
C17 O4 1.370(6) . ?
C17 C18 1.397(7) . ?
C18 C19 1.408(7) . ?
C18 C20 1.460(7) . ?
C19 H19 0.9300 . ?
C20 O6 1.254(6) . ?
C20 O5 1.281(6) . ?
C21 C26 1.397(8) . ?
C21 C22 1.404(8) . ?
C22 C23 1.376(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(8) . ?
C23 C27 1.489(7) . ?
C24 O9 1.385(7) . ?
C24 C25 1.405(8) . ?
C25 C26 1.354(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O8 1.254(6) . ?
C27 O7 1.283(6) . ?
O1 Zn2 2.000(4) 1_655 ?
O1 Zn1 2.052(4) . ?
O2 Zn1 1.966(4) . ?
O3 Zn2 1.957(3) . ?
O4 H4 0.8200 . ?
O5 Zn2 2.009(4) 2_455 ?
O6 Zn1 1.997(4) 2 ?
O7 Zn1 1.952(4) 4_566 ?
O8 Zn2 2.116(4) 4_666 ?
O9 H9A 0.8200 . ?
O10 Zn2 2.179(5) . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
O11 Zn1 2.158(5) . ?
O11 H11B 0.8501 . ?
O11 H11A 0.8199 . ?
Zn1 O7 1.951(4) 4_565 ?
Zn1 O6 1.998(4) 2_545 ?
Zn2 O1 2.000(4) 1_455 ?
Zn2 O5 2.009(4) 2_445 ?
Zn2 O8 2.115(4) 4_465 ?

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 O3 120.8(5) . . ?
O2 C1 C2 122.8(5) . . ?
O3 C1 C2 116.4(5) . . ?
C3 C2 C7 119.7(4) . . ?
C3 C2 C1 119.0(4) . . ?
C7 C2 C1 121.3(4) . . ?
C4 C3 C2 122.6(5) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 116.8(5) . . ?
C3 C4 C8 123.6(5) . . ?
C5 C4 C8 119.6(5) . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C5 121.7(5) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
O1 C7 C6 121.2(5) . . ?
O1 C7 C2 121.2(4) . . ?
C6 C7 C2 117.6(5) . . ?
C13 C8 C9 118.5(5) . . ?
C13 C8 C4 119.1(5) . . ?
C9 C8 C4 122.3(5) . . ?
C8 C9 C10 121.6(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 118.7(5) . . ?
C9 C10 C14 121.5(4) . . ?
C11 C10 C14 119.8(5) . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 117.4(5) . . ?
C13 C12 C21 121.2(5) . . ?
C11 C12 C21 121.3(5) . . ?
C8 C13 C12 123.1(5) . . ?
C8 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C19 C14 C15 116.5(5) . . ?
C19 C14 C10 123.5(4) . . ?
C15 C14 C10 120.0(5) . . ?
C14 C15 C16 123.0(5) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 118.2(5) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
O4 C17 C16 116.9(5) . . ?
O4 C17 C18 122.2(5) . . ?
C16 C17 C18 120.9(5) . . ?
C17 C18 C19 118.0(5) . . ?
C17 C18 C20 122.6(5) . . ?
C19 C18 C20 119.3(5) . . ?
C14 C19 C18 123.2(5) . . ?
C14 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
O6 C20 O5 123.0(5) . . ?
O6 C20 C18 118.8(5) . . ?
O5 C20 C18 118.2(5) . . ?
C26 C21 C22 115.1(5) . . ?
C26 C21 C12 121.3(5) . . ?
C22 C21 C12 123.6(5) . . ?
C23 C22 C21 123.3(5) . . ?
C23 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C22 C23 C24 118.4(5) . . ?
C22 C23 C27 120.6(5) . . ?
C24 C23 C27 121.0(5) . . ?
O9 C24 C23 122.9(5) . . ?
O9 C24 C25 116.5(5) . . ?
C23 C24 C25 120.6(5) . . ?
C26 C25 C24 118.4(5) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C21 124.2(6) . . ?
C25 C26 H26 117.9 . . ?
C21 C26 H26 117.9 . . ?
O8 C27 O7 123.3(5) . . ?
O8 C27 C23 118.8(5) . . ?
O7 C27 C23 117.8(5) . . ?
C7 O1 Zn2 123.8(3) . 1_655 ?
C7 O1 Zn1 117.3(3) . . ?
Zn2 O1 Zn1 105.83(18) 1_655 . ?
C1 O2 Zn1 126.9(3) . . ?
C1 O3 Zn2 118.4(3) . . ?
C17 O4 H4 109.5 . . ?
C20 O5 Zn2 126.1(4) . 2_455 ?
C20 O6 Zn1 136.5(4) . 2 ?
C27 O7 Zn1 126.6(3) . 4_566 ?
C27 O8 Zn2 136.1(4) . 4_666 ?
C24 O9 H9A 109.5 . . ?
Zn2 O10 H10A 109.2 . . ?
Zn2 O10 H10B 109.5 . . ?
H10A O10 H10B 108.2 . . ?
Zn1 O11 H11B 109.4 . . ?
Zn1 O11 H11A 109.6 . . ?
H11B O11 H11A 109.8 . . ?
O7 Zn1 O2 127.11(17) 4_565 . ?
O7 Zn1 O6 117.95(18) 4_565 2_545 ?
O2 Zn1 O6 114.46(17) . 2_545 ?
O7 Zn1 O1 96.42(17) 4_565 . ?
O2 Zn1 O1 86.74(16) . . ?
O6 Zn1 O1 93.64(15) 2_545 . ?
O7 Zn1 O11 85.44(19) 4_565 . ?
O2 Zn1 O11 90.75(19) . . ?
O6 Zn1 O11 87.00(17) 2_545 . ?
O1 Zn1 O11 177.45(19) . . ?
O3 Zn2 O1 121.30(15) . 1_455 ?
O3 Zn2 O5 132.46(16) . 2_445 ?
O1 Zn2 O5 105.87(15) 1_455 2_445 ?
O3 Zn2 O8 90.78(17) . 4_465 ?
O1 Zn2 O8 92.19(16) 1_455 4_465 ?
O5 Zn2 O8 93.17(19) 2_445 4_465 ?
O3 Zn2 O10 84.87(18) . . ?
O1 Zn2 O10 90.97(18) 1_455 . ?
O5 Zn2 O10 89.0(2) 2_445 . ?
O8 Zn2 O10 175.53(17) 4_465 . ?

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
O2 C1 C2 C3 157.6(5) . . . . ?
O3 C1 C2 C3 -22.0(7) . . . . ?
O2 C1 C2 C7 -24.1(8) . . . . ?
O3 C1 C2 C7 156.3(5) . . . . ?
C7 C2 C3 C4 0.1(8) . . . . ?
C1 C2 C3 C4 178.5(5) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C2 C3 C4 C8 179.8(5) . . . . ?
C3 C4 C5 C6 -0.9(9) . . . . ?
C8 C4 C5 C6 -179.9(6) . . . . ?
C4 C5 C6 C7 0.0(10) . . . . ?
C5 C6 C7 O1 -178.1(6) . . . . ?
C5 C6 C7 C2 0.9(9) . . . . ?
C3 C2 C7 O1 178.0(5) . . . . ?
C1 C2 C7 O1 -0.3(8) . . . . ?
C3 C2 C7 C6 -1.0(8) . . . . ?
C1 C2 C7 C6 -179.3(5) . . . . ?
C3 C4 C8 C13 149.3(6) . . . . ?
C5 C4 C8 C13 -31.7(8) . . . . ?
C3 C4 C8 C9 -33.5(8) . . . . ?
C5 C4 C8 C9 145.6(6) . . . . ?
C13 C8 C9 C10 -0.3(8) . . . . ?
C4 C8 C9 C10 -177.6(5) . . . . ?
C8 C9 C10 C11 1.6(8) . . . . ?
C8 C9 C10 C14 178.7(5) . . . . ?
C9 C10 C11 C12 -2.0(9) . . . . ?
C14 C10 C11 C12 -179.1(5) . . . . ?
C10 C11 C12 C13 1.0(9) . . . . ?
C10 C11 C12 C21 177.6(5) . . . . ?
C9 C8 C13 C12 -0.7(9) . . . . ?
C4 C8 C13 C12 176.6(5) . . . . ?
C11 C12 C13 C8 0.4(9) . . . . ?
C21 C12 C13 C8 -176.3(6) . . . . ?
C9 C10 C14 C19 -136.5(6) . . . . ?
C11 C10 C14 C19 40.5(8) . . . . ?
C9 C10 C14 C15 41.9(8) . . . . ?
C11 C10 C14 C15 -141.1(6) . . . . ?
C19 C14 C15 C16 -4.4(9) . . . . ?
C10 C14 C15 C16 177.1(6) . . . . ?
C14 C15 C16 C17 4.0(10) . . . . ?
C15 C16 C17 O4 179.2(6) . . . . ?
C15 C16 C17 C18 -0.7(10) . . . . ?
O4 C17 C18 C19 178.2(6) . . . . ?
C16 C17 C18 C19 -1.9(9) . . . . ?
O4 C17 C18 C20 -1.9(10) . . . . ?
C16 C17 C18 C20 178.0(6) . . . . ?
C15 C14 C19 C18 1.6(9) . . . . ?
C10 C14 C19 C18 180.0(5) . . . . ?
C17 C18 C19 C14 1.5(9) . . . . ?
C20 C18 C19 C14 -178.5(6) . . . . ?
C17 C18 C20 O6 -179.6(6) . . . . ?
C19 C18 C20 O6 0.3(9) . . . . ?
C17 C18 C20 O5 1.0(9) . . . . ?
C19 C18 C20 O5 -179.1(6) . . . . ?
C13 C12 C21 C26 28.1(9) . . . . ?
C11 C12 C21 C26 -148.4(6) . . . . ?
C13 C12 C21 C22 -150.3(6) . . . . ?
C11 C12 C21 C22 33.2(9) . . . . ?
C26 C21 C22 C23 2.4(9) . . . . ?
C12 C21 C22 C23 -179.1(6) . . . . ?
C21 C22 C23 C24 -1.2(10) . . . . ?
C21 C22 C23 C27 179.1(6) . . . . ?
C22 C23 C24 O9 178.5(6) . . . . ?
C27 C23 C24 O9 -1.7(10) . . . . ?
C22 C23 C24 C25 0.3(10) . . . . ?
C27 C23 C24 C25 -180.0(6) . . . . ?
O9 C24 C25 C26 -179.1(7) . . . . ?
C23 C24 C25 C26 -0.7(11) . . . . ?
C24 C25 C26 C21 2.1(11) . . . . ?
C22 C21 C26 C25 -2.9(10) . . . . ?
C12 C21 C26 C25 178.6(6) . . . . ?
C22 C23 C27 O8 -178.9(6) . . . . ?
C24 C23 C27 O8 1.4(9) . . . . ?
C22 C23 C27 O7 -0.7(9) . . . . ?
C24 C23 C27 O7 179.6(6) . . . . ?
C6 C7 O1 Zn2 -2.7(7) . . . 1_655 ?
C2 C7 O1 Zn2 178.4(4) . . . 1_655 ?
C6 C7 O1 Zn1 -138.4(5) . . . . ?
C2 C7 O1 Zn1 42.7(6) . . . . ?
O3 C1 O2 Zn1 178.0(4) . . . . ?
C2 C1 O2 Zn1 -1.6(7) . . . . ?
O2 C1 O3 Zn2 -2.3(7) . . . . ?
C2 C1 O3 Zn2 177.3(3) . . . . ?
O6 C20 O5 Zn2 17.5(9) . . . 2_455 ?
C18 C20 O5 Zn2 -163.1(4) . . . 2_455 ?
O5 C20 O6 Zn1 8.6(10) . . . 2 ?
C18 C20 O6 Zn1 -170.7(4) . . . 2 ?
O8 C27 O7 Zn1 4.1(9) . . . 4_566 ?
C23 C27 O7 Zn1 -174.1(4) . . . 4_566 ?
O7 C27 O8 Zn2 16.9(9) . . . 4_666 ?
C23 C27 O8 Zn2 -165.0(4) . . . 4_666 ?

_refine_diff_density_max         2.337
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.144

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.059 0.000 0.500 1081 150 ' '
2 -0.022 0.000 1.000 177 57 ' '
3 -0.094 0.500 0.000 1081 150 ' '
4 -0.025 0.500 0.500 177 57 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_shelxl_version_number           2013-2



