# Electronic Supplementary Material (ESI) for ChemComm.
# 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).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Please retain this information to preserve the provenance of 
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data_e2839n
_database_code_depnum_ccdc_archive 'CCDC 1520777'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H34 O12 Zn2'
_chemical_formula_sum            'C32 H34 O12 Zn2'
_chemical_formula_weight         741.33

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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.8323(7)
_cell_length_b                   18.8323(7)
_cell_length_c                   38.4958(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11823.6(10)
_cell_formula_units_Z            9
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.937
_exptl_crystal_F_000             3438
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.951
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14980
_diffrn_reflns_av_unetI/netI     0.1288
_diffrn_reflns_av_sigmaI/netI    0.1296
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.356
_diffrn_reflns_theta_max         30.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14980
_reflns_number_gt                6377
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_max     0.934
_reflns_Friedel_fraction_full    0.992

_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.
Because we didn't identify the solvents we used the squeeze
command. We let the two chains in isotrop and we didn't put 
the hydrogen on the chains because of the disorder.
;

_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 (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)+(0.1086P)²+0.4040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2369 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(15)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         14980
_refine_ls_number_parameters     272
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2331
_refine_ls_wR_factor_gt          0.2153
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.004
_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 0.80750(10) 0.61532(9) -0.00060(2) 0.0486(5) Uani 1 1 d . . . A 1
Zn3 Zn 0.85916(10) 0.71830(8) -0.06469(2) 0.0472(4) Uani 1 1 d . . . A 1
O1 O 0.9663(7) 0.7759(6) -0.0351(3) 0.080(3) Uani 1 1 d . . . A 1
O2 O 0.9257(7) 0.6952(7) 0.0107(3) 0.099(4) Uani 1 1 d . . . A 1
C1 C 0.9737(8) 0.7593(9) -0.0045(4) 0.063(4) Uani 1 1 d . . . A 1
C2 C 1.0504(5) 0.8209(5) 0.01265(18) 0.060(4) Uani 1 1 d G . . A 1
C3 C 1.1053(6) 0.8936(6) -0.00387(16) 0.102(6) Uani 1 1 d G . . A 1
H3 H 1.0940 0.9046 -0.0267 0.122 Uiso 1 1 calc R U . A 1
C4 C 1.1767(5) 0.9502(5) 0.0130(2) 0.065(4) Uani 1 1 d G . . A 1
C5 C 1.1932(4) 0.9342(5) 0.0463(2) 0.089(6) Uani 1 1 d G . . A 1
H5 H 1.2420 0.9729 0.0579 0.107 Uiso 1 1 calc R U . A 1
C6 C 1.1383(5) 0.8615(5) 0.06286(17) 0.058(3) Uani 1 1 d G . . A 1
C7 C 1.0669(5) 0.8048(5) 0.04602(19) 0.083(3) Uani 1 1 d G . . A 1
H7 H 1.0294 0.7551 0.0573 0.205 Uiso 1 1 calc R U . A 1
C8 C 0.7897(10) 0.7566(12) -0.0026(4) 0.078(6) Uani 1 1 d . . . A 1
O3 O 0.8180(6) 0.7785(6) -0.0374(2) 0.083(3) Uani 1 1 d . . . A 1
O4 O 0.7705(9) 0.6891(9) 0.0123(4) 0.123(5) Uani 1 1 d . . . A 1
C9 C 1.1672(6) 0.8429(6) 0.0967(2) 0.058(3) Uani 1 1 d G . . A 1
C10 C 1.1864(6) 0.9028(5) 0.1219(3) 0.058(3) Uani 1 1 d G . . A 1
C11 C 1.1958(6) 0.8869(6) 0.1563(2) 0.058(3) Uani 1 1 d G . . A 1
H11 H 1.2090 0.9278 0.1735 0.071 Uiso 1 1 calc R U . A 1
C12 C 1.1860(6) 0.8111(6) 0.1656(2) 0.058(3) Uani 1 1 d G . . A 1
C13 C 1.1667(6) 0.7513(5) 0.1404(3) 0.058(3) Uani 1 1 d G . . A 1
C14 C 1.1573(6) 0.7671(6) 0.1060(2) 0.058(3) Uani 1 1 d G . . A 1
H14 H 1.1442 0.7262 0.0888 0.071 Uiso 1 1 calc R U . A 1
O9 O 1.1501(7) 0.6708(6) 0.1507(3) 0.058(3) Uani 1 1 d G . . A 1
C15 C 1.1796(9) 0.6153(8) 0.1648(4) 0.116 Uiso 1 1 d D U . A 1
H15A H 1.2038 0.5984 0.1460 0.140 Uiso 1 1 calc R U . A 1
H15B H 1.2219 0.6441 0.1829 0.140 Uiso 1 1 calc R U . A 1
C16 C 1.1078(10) 0.5432(8) 0.1797(4) 0.116 Uiso 1 1 d D U . . .
H16 H 1.0665 0.5580 0.1878 0.140 Uiso 1 1 calc R U . A 1
C17 C 1.0690(9) 0.4727(9) 0.1527(4) 0.116 Uiso 1 1 d D U . . .
C18 C 1.1349(10) 0.5079(9) 0.2105(3) 0.116 Uiso 1 1 d D U . . .
C19 C 1.1449(10) 0.4525(10) 0.1495(4) 0.116 Uiso 1 1 d D U . . .
O10 O 1.2254(6) 0.9931(6) 0.1160(3) 0.058(3) Uani 1 1 d G . . A 1
C20 C 1.2340(11) 1.0465(9) 0.1455(4) 0.116 Uiso 1 1 d D U . . .
H20A H 1.2874 1.0663 0.1573 0.140 Uiso 1 1 calc R U . . .
H20B H 1.1895 1.0167 0.1626 0.140 Uiso 1 1 calc R U . . .
C21 C 1.2286(10) 1.1172(8) 0.1299(4) 0.116 Uiso 1 1 d D U . . .
H21 H 1.1762 1.0940 0.1166 0.140 Uiso 1 1 calc R U . . .
C23 C 1.2337(10) 1.1851(10) 0.1535(4) 0.116 Uiso 1 1 d D U . . .
C22 C 1.2986(10) 1.1553(9) 0.1042(4) 0.116 Uiso 1 1 d D U . . .
C24 C 1.3219(9) 1.2700(8) 0.1383(4) 0.116 Uiso 1 1 d D U . . .
O5 O 0.8908(5) 0.6327(4) -0.07572(18) 0.053(2) Uani 1 1 d . . . . .
O6 O 0.8554(7) 0.5550(6) -0.0303(2) 0.076(3) Uani 1 1 d . . . . .
C25 C 0.8824(9) 0.5701(7) -0.0574(3) 0.065(4) Uani 1 1 d . . . . .
O7 O 0.7023(6) 0.5532(6) -0.0284(2) 0.070(3) Uani 1 1 d . . . . .
O8 O 0.7436(6) 0.6318(6) -0.0766(2) 0.074(3) Uani 1 1 d . . . . .
C26 C 0.6915(9) 0.5676(8) -0.0587(4) 0.061(4) Uani 1 1 d . . . . .
C27 C 0.5303(6) 0.4720(5) -0.12726(16) 0.177(13) Uani 1 1 d G . . . .
C28 C 0.6015(5) 0.5280(4) -0.11012(19) 0.059(4) Uani 1 1 d G . . . .
H28 H 0.6416 0.5756 -0.1219 0.071 Uiso 1 1 calc R U . . .
C29 C 0.6140(4) 0.5143(4) -0.0758(2) 0.097(6) Uani 1 1 d G . . . .
C30 C 0.5553(5) 0.4447(5) -0.05853(15) 0.041(2) Uani 1 1 d G . . . .
H30 H 0.5638 0.4354 -0.0350 0.049 Uiso 1 1 calc R U . . .
C31 C 0.4840(5) 0.3888(4) -0.0757(2) 0.061(4) Uani 1 1 d G . . . .
C32 C 0.4715(5) 0.4024(5) -0.1100(2) 0.089(6) Uani 1 1 d G . . . .
H32 H 0.4228 0.3642 -0.1217 0.107 Uiso 1 1 calc R U . . .
O12 O 0.9004(9) 0.8048(11) -0.1023(4) 0.172(8) Uani 1 1 d . . . . .
O13 O 0.7778(7) 0.5554(6) 0.0436(3) 0.095(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
Zn1 O4 1.906(13) . ?
Zn1 O13 1.963(9) . ?
Zn1 O2 2.015(12) . ?
Zn1 O7 2.030(8) . ?
Zn1 O6 2.106(10) . ?
Zn1 Zn3 2.9848(9) . ?
Zn3 O3 1.967(9) . ?
Zn3 O8 2.013(8) . ?
Zn3 O12 2.021(13) . ?
Zn3 O5 2.023(8) . ?
Zn3 O1 2.087(10) . ?
O1 C1 1.245(16) . ?
O2 C1 1.235(17) . ?
C1 C2 1.481(13) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 C8 1.553(14) 2_765 ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C9 1.519(10) . ?
C7 H7 0.9500 . ?
C8 O4 1.271(19) . ?
C8 O3 1.424(16) . ?
C8 C4 1.55(3) 3_675 ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 O10 1.495(12) . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 C27 1.582(10) 4 ?
C13 C14 1.3900 . ?
C13 O9 1.440(11) . ?
C14 H14 0.9500 . ?
O9 C15 1.510(14) . ?
C15 C16 1.472(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.553(16) . ?
C16 C18 1.564(16) . ?
C16 H16 1.0000 . ?
C17 C19 1.657(17) . ?
C18 C28 2.00(8) 5_655 ?
O10 C20 1.470(15) . ?
C20 C21 1.510(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.512(17) . ?
C21 C23 1.531(16) . ?
C21 H21 1.0000 . ?
C23 C24 1.733(17) . ?
O5 C25 1.314(14) . ?
O6 C25 1.135(14) . ?
C25 C31 1.46(3) 3_665 ?
O7 C26 1.239(14) . ?
O8 C26 1.307(15) . ?
C26 C29 1.450(15) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C27 C12 1.58(5) 7_444 ?
C28 C29 1.3900 . ?
C28 C18 2.000(17) 9_664 ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 C25 1.461(15) 2_655 ?
C32 H32 0.9500 . ?

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
O4 Zn1 O13 95.1(5) . . ?
O4 Zn1 O2 94.0(6) . . ?
O13 Zn1 O2 97.6(5) . . ?
O4 Zn1 O7 87.2(6) . . ?
O13 Zn1 O7 102.1(4) . . ?
O2 Zn1 O7 160.1(4) . . ?
O4 Zn1 O6 161.1(5) . . ?
O13 Zn1 O6 103.7(4) . . ?
O2 Zn1 O6 84.8(5) . . ?
O7 Zn1 O6 87.8(4) . . ?
O4 Zn1 Zn3 82.0(4) . . ?
O13 Zn1 Zn3 175.6(3) . . ?
O2 Zn1 Zn3 79.3(3) . . ?
O7 Zn1 Zn3 81.2(3) . . ?
O6 Zn1 Zn3 79.3(2) . . ?
O3 Zn3 O8 90.6(4) . . ?
O3 Zn3 O12 91.3(6) . . ?
O8 Zn3 O12 108.3(6) . . ?
O3 Zn3 O5 158.3(4) . . ?
O8 Zn3 O5 86.4(4) . . ?
O12 Zn3 O5 110.1(5) . . ?
O3 Zn3 O1 88.0(5) . . ?
O8 Zn3 O1 156.5(4) . . ?
O12 Zn3 O1 95.2(6) . . ?
O5 Zn3 O1 86.3(4) . . ?
O3 Zn3 Zn1 80.7(3) . . ?
O8 Zn3 Zn1 78.0(3) . . ?
O12 Zn3 Zn1 169.9(6) . . ?
O5 Zn3 Zn1 77.6(2) . . ?
O1 Zn3 Zn1 78.6(3) . . ?
C1 O1 Zn3 125.9(9) . . ?
C1 O2 Zn1 128.4(11) . . ?
O2 C1 O1 125.2(13) . . ?
O2 C1 C2 120.3(13) . . ?
O1 C1 C2 114.4(13) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 121.4(9) . . ?
C7 C2 C1 118.6(9) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C8 125.3(9) . 2_765 ?
C5 C4 C8 114.7(9) . 2_765 ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C9 122.9(6) . . ?
C5 C6 C9 116.4(6) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O4 C8 O3 126.3(12) . . ?
O4 C8 C4 124.2(15) . 3_675 ?
O3 C8 C4 109.0(16) . 3_675 ?
C8 O3 Zn3 122.3(9) . . ?
C8 O4 Zn1 125.9(10) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C6 112.9(7) . . ?
C14 C9 C6 125.3(7) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 O10 110.2(8) . . ?
C9 C10 O10 126.8(8) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C27 128.4(7) . 4 ?
C11 C12 C27 111.6(7) . 4 ?
C12 C13 C14 120.0 . . ?
C12 C13 O9 119.6(8) . . ?
C14 C13 O9 120.2(8) . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 O9 C15 149.9(11) . . ?
C16 C15 O9 107.0(11) . . ?
C16 C15 H15A 110.3 . . ?
O9 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
O9 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
C15 C16 C17 110.4(12) . . ?
C15 C16 C18 110.1(13) . . ?
C17 C16 C18 105.1(10) . . ?
C15 C16 H16 110.4 . . ?
C17 C16 H16 110.4 . . ?
C18 C16 H16 110.4 . . ?
C16 C17 C19 98.8(11) . . ?
C16 C18 C28 139.8(16) . 5_655 ?
C20 O10 C10 119.1(11) . . ?
O10 C20 C21 105.3(12) . . ?
O10 C20 H20A 110.7 . . ?
C21 C20 H20A 110.7 . . ?
O10 C20 H20B 110.7 . . ?
C21 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
C22 C21 C20 104.5(14) . . ?
C22 C21 C23 108.5(11) . . ?
C20 C21 C23 119.8(14) . . ?
C22 C21 H21 107.8 . . ?
C20 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C21 C23 C24 101.6(10) . . ?
C25 O5 Zn3 130.7(8) . . ?
C25 O6 Zn1 128.6(10) . . ?
O6 C25 O5 123.8(14) . . ?
O6 C25 C31 121.2(17) . 3_665 ?
O5 C25 C31 114.9(16) . 3_665 ?
C26 O7 Zn1 126.2(10) . . ?
C26 O8 Zn3 129.6(9) . . ?
O7 C26 O8 124.6(13) . . ?
O7 C26 C29 119.6(11) . . ?
O8 C26 C29 115.6(10) . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C12 122(2) . 7_444 ?
C32 C27 C12 118(2) . 7_444 ?
C29 C28 C27 120.0 . . ?
C29 C28 C18 89.1(6) . 9_664 ?
C27 C28 C18 118.2(7) . 9_664 ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C18 C28 H28 62.9 9_664 . ?
C28 C29 C30 120.0 . . ?
C28 C29 C26 120.5(7) . . ?
C30 C29 C26 119.2(7) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 C25 122.7(7) . 2_655 ?
C30 C31 C25 116.9(7) . 2_655 ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?

_refine_diff_density_max         1.223
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.122

_shelxl_version_number           2014/6



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 -0.040 -0.022 -0.003 6271 557 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_e2712b
_database_code_depnum_ccdc_archive 'CCDC 1520830'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 O12 Zn2'
_chemical_formula_sum            'C30 H30 O12 Zn2'
_chemical_formula_weight         713.28

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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.9586(7)
_cell_length_b                   18.9586(7)
_cell_length_c                   38.0589(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11846.7(10)
_cell_formula_units_Z            9
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    15000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.900
_exptl_crystal_F_000             3294
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.948
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15013
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_v_R_equivalents   0.032
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         30.068
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15013
_reflns_number_gt                7847
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.937
_reflns_Friedel_fraction_full    0.998

_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.
Because we didn't identify the solvents we use d the squeeze 
command.We let 16 atoms isotropic because there is a disorder.
We only gave one form of this disorder
;

_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 (Sheldrick 2014)'
_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)+(0.1633P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3173 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(11)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         15013
_refine_ls_number_parameters     269
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2474
_refine_ls_wR_factor_gt          0.2234
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.051

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 -0.19194(8) 0.61646(6) -0.00006(2) 0.0476(4) Uani 1 1 d . . . A 4
Zn3 Zn -0.14192(8) 0.71668(6) -0.06540(2) 0.0481(3) Uani 1 1 d . . . A 4
O1 O -0.0379(5) 0.7786(4) -0.0380(2) 0.071(2) Uani 1 1 d . . . A 4
O2 O -0.0748(5) 0.7026(7) 0.0101(3) 0.109(4) Uani 1 1 d . . . A 4
C1 C -0.0281(6) 0.7628(5) -0.0088(3) 0.051(2) Uani 1 1 d . . . A 4
C2 C 0.0527(4) 0.8220(4) 0.01146(19) 0.060(3) Uani 1 1 d G . . A 4
C3 C 0.1075(5) 0.8934(5) -0.00569(17) 0.080(4) Uani 1 1 d G . . A 4
H3 H 0.0965 0.9034 -0.0290 0.096 Uiso 1 1 calc R U . A 4
C4 C 0.1784(5) 0.9503(4) 0.0112(2) 0.084(4) Uani 1 1 d G . . A 4
C5 C 0.1945(4) 0.9357(5) 0.04524(19) 0.101(5) Uani 1 1 d G . . A 4
H5 H 0.2429 0.9746 0.0568 0.121 Uiso 1 1 calc R U . A 4
C6 C 0.1397(4) 0.8643(5) 0.06240(16) 0.103(6) Uani 1 1 d G . . A 4
C7 C 0.0688(4) 0.8074(4) 0.0455(2) 0.074(3) Uani 1 1 d G . . A 4
H7 H 0.0313 0.7586 0.0572 0.088 Uiso 1 1 calc R U . A 4
C8 C -0.2145(10) 0.7594(10) -0.0065(4) 0.085(4) Uani 1 1 d . . . A 4
O3 O -0.1915(6) 0.7739(5) -0.0380(2) 0.078(3) Uani 1 1 d . . . A 4
O4 O -0.2251(6) 0.7009(5) 0.0083(2) 0.079(3) Uani 1 1 d . . . A 4
C9 C 0.1643(6) 0.8430(5) 0.0987(2) 0.101 Uiso 1 1 d G U . A 4
C10 C 0.1871(5) 0.9025(4) 0.1244(2) 0.101 Uiso 1 1 d DG U . A 4
C11 C 0.1978(5) 0.8856(4) 0.1589(2) 0.101 Uiso 1 1 d G U . A 4
H11 H 0.2134 0.9262 0.1765 0.121 Uiso 1 1 calc DR U . A 4
C12 C 0.1857(6) 0.8091(5) 0.1677(2) 0.101 Uiso 1 1 d DG U . A 4
C13 C 0.1629(6) 0.7496(4) 0.1420(2) 0.101 Uiso 1 1 d DG U . A 4
C14 C 0.1522(6) 0.7665(4) 0.1075(2) 0.101 Uiso 1 1 d G U . A 4
H14 H 0.1367 0.7258 0.0899 0.121 Uiso 1 1 calc R U . A 4
O9 O 0.1627(6) 0.6819(5) 0.1518(3) 0.116 Uiso 1 1 d D U . A 4
C15 C 0.1365(8) 0.6160(5) 0.1730(3) 0.116 Uiso 1 1 d D U . A 4
H15 H 0.1114 0.6153 0.1962 0.140 Uiso 1 1 calc R U . A 4
C16 C 0.0911(8) 0.5355(6) 0.1472(3) 0.116 Uiso 1 1 d D U . A 4
H16A H 0.1115 0.4973 0.1515 0.140 Uiso 1 1 calc DR U . A 4
H16B H 0.0313 0.5064 0.1504 0.140 Uiso 1 1 calc R U . A 4
C17 C 0.1161(9) 0.5751(9) 0.1094(3) 0.116 Uiso 1 1 d D U . A 4
H17A H 0.0931 0.6107 0.1055 0.174 Uiso 1 1 calc R U . A 4
H17B H 0.0950 0.5320 0.0916 0.174 Uiso 1 1 calc R U . A 4
H17C H 0.1756 0.6071 0.1077 0.174 Uiso 1 1 calc R U . A 4
C18 C 0.2193(8) 0.6144(9) 0.1721(4) 0.116 Uiso 1 1 d D U . A 4
H18A H 0.2462 0.6352 0.1494 0.174 Uiso 1 1 calc R U . A 4
H18B H 0.2079 0.5584 0.1752 0.174 Uiso 1 1 calc DR U . A 4
H18C H 0.2550 0.6487 0.1910 0.174 Uiso 1 1 calc R U . A 4
O10 O 0.2192(6) 0.9860(5) 0.1110(3) 0.116 Uiso 1 1 d D U . A 4
C19 C 0.2596(8) 1.0606(7) 0.1352(3) 0.116 Uiso 1 1 d D U . A 4
H19 H 0.3106 1.0706 0.1473 0.140 Uiso 1 1 calc R U . A 4
C20 C 0.2679(8) 1.1279(8) 0.1097(4) 0.116 Uiso 1 1 d D U . A 4
H20A H 0.2969 1.1825 0.1207 0.140 Uiso 1 1 calc R U . A 4
H20B H 0.2960 1.1283 0.0877 0.140 Uiso 1 1 calc R U . A 4
C21 C 0.1797(8) 1.1001(9) 0.1035(4) 0.116 Uiso 1 1 d D U . A 4
H21A H 0.1694 1.0982 0.0782 0.174 Uiso 1 1 calc R U . A 4
H21B H 0.1660 1.1383 0.1147 0.174 Uiso 1 1 calc R U . A 4
H21C H 0.1460 1.0457 0.1136 0.174 Uiso 1 1 calc DR U . A 4
C22 C 0.1831(8) 1.0278(8) 0.1581(4) 0.116 Uiso 1 1 d D U . A 4
H22A H 0.1390 0.9785 0.1473 0.174 Uiso 1 1 calc DR U . A 4
H22B H 0.1667 1.0691 0.1600 0.174 Uiso 1 1 calc DR U . A 4
H22C H 0.1948 1.0148 0.1815 0.174 Uiso 1 1 calc DR U . A 4
C25 C -0.1259(9) 0.5690(6) -0.0577(4) 0.080(4) Uani 1 1 d . . . A 4
O5 O -0.1093(7) 0.6328(6) -0.0782(3) 0.096(3) Uani 1 1 d . . . A 4
O6 O -0.1552(6) 0.5490(5) -0.0268(2) 0.074(2) Uani 1 1 d . . . A 4
O7 O -0.2972(6) 0.5533(6) -0.0281(3) 0.094(3) Uani 1 1 d . . . A 4
O8 O -0.2583(5) 0.6329(4) -0.07597(19) 0.082(3) Uani 1 1 d . . . A 4
C26 C -0.3103(12) 0.5678(12) -0.0611(4) 0.112(6) Uani 1 1 d . . . A 4
C27 C -0.4685(6) 0.4704(5) -0.12695(18) 0.115(7) Uani 1 1 d G . . A 4
C28 C -0.3973(6) 0.5261(5) -0.1099(2) 0.124(7) Uani 1 1 d G . . A 4
H28 H -0.3573 0.5728 -0.1221 0.149 Uiso 1 1 calc R U . A 4
C29 C -0.3846(4) 0.5135(5) -0.0751(2) 0.121(7) Uani 1 1 d G . . A 4
C30 C -0.4431(5) 0.4451(5) -0.05725(16) 0.069(3) Uani 1 1 d G . . A 4
H30 H -0.4345 0.4365 -0.0334 0.083 Uiso 1 1 calc R U . A 4
C31 C -0.5143(4) 0.3894(4) -0.0743(2) 0.080(4) Uani 1 1 d G . . A 4
C32 C -0.5270(5) 0.4020(5) -0.1091(2) 0.096(5) Uani 1 1 d G . . A 4
H32 H -0.5757 0.3639 -0.1208 0.116 Uiso 1 1 calc R U . A 4
O12 O -0.1121(7) 0.7818(7) -0.1083(3) 0.143(6) Uani 1 1 d . . . A 4
O13 O -0.2207(7) 0.5655(6) 0.0473(2) 0.094(3) Uani 1 1 d . . . A 4


_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 O13 1.987(8) . ?
Zn1 O6 2.011(8) . ?
Zn1 O4 2.016(9) . ?
Zn1 O2 2.031(9) . ?
Zn1 O7 2.040(10) . ?
Zn1 Zn3 2.9818(8) . ?
Zn3 O12 1.952(9) . ?
Zn3 O1 2.011(8) . ?
Zn3 O8 2.012(8) . ?
Zn3 O5 2.032(8) . ?
Zn3 O3 2.042(8) . ?
O1 C1 1.186(12) . ?
O2 C1 1.263(14) . ?
C1 C2 1.576(10) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 C8 1.489(15) 2_675 ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C9 1.575(9) . ?
C7 H7 0.9500 . ?
C8 O4 1.168(15) . ?
C8 O3 1.259(16) . ?
C8 C4 1.49(3) 3_465 ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 O10 1.474(9) . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 C27 1.503(9) 4 ?
C13 O9 1.336(8) . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
O9 C15 1.355(9) . ?
C15 C18 1.585(12) . ?
C15 C16 1.650(10) . ?
C15 H15 1.0000 . ?
C16 C17 1.581(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9834 . ?
C17 H17B 0.9834 . ?
C17 H17C 0.9834 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O10 C19 1.534(11) . ?
C19 C20 1.546(11) . ?
C19 C22 1.532(9) . ?
C19 H19 1.0000 . ?
C20 C21 1.501(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 O6 1.275(13) . ?
C25 O5 1.339(14) . ?
C25 C31 1.54(4) 3_455 ?
O7 C26 1.338(18) . ?
O8 C26 1.27(2) . ?
C26 C29 1.369(17) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C27 C12 1.50(5) 7_444 ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 C25 1.539(11) 2_565 ?
C32 H32 0.9500 . ?

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
O13 Zn1 O6 104.3(4) . . ?
O13 Zn1 O4 97.1(4) . . ?
O6 Zn1 O4 158.3(4) . . ?
O13 Zn1 O2 98.2(5) . . ?
O6 Zn1 O2 91.2(4) . . ?
O4 Zn1 O2 88.9(4) . . ?
O13 Zn1 O7 103.8(4) . . ?
O6 Zn1 O7 84.9(4) . . ?
O4 Zn1 O7 86.9(4) . . ?
O2 Zn1 O7 158.0(5) . . ?
O13 Zn1 Zn3 171.2(3) . . ?
O6 Zn1 Zn3 83.3(3) . . ?
O4 Zn1 Zn3 75.6(3) . . ?
O2 Zn1 Zn3 77.0(4) . . ?
O7 Zn1 Zn3 81.1(3) . . ?
O12 Zn3 O1 100.1(5) . . ?
O12 Zn3 O8 100.8(5) . . ?
O1 Zn3 O8 158.9(3) . . ?
O12 Zn3 O5 100.9(5) . . ?
O1 Zn3 O5 89.3(4) . . ?
O8 Zn3 O5 88.7(4) . . ?
O12 Zn3 O3 99.0(4) . . ?
O1 Zn3 O3 90.1(4) . . ?
O8 Zn3 O3 84.7(4) . . ?
O5 Zn3 O3 159.9(4) . . ?
O12 Zn3 Zn1 178.5(4) . . ?
O1 Zn3 Zn1 81.1(2) . . ?
O8 Zn3 Zn1 77.9(2) . . ?
O5 Zn3 Zn1 80.0(3) . . ?
O3 Zn3 Zn1 80.1(2) . . ?
C1 O1 Zn3 124.7(6) . . ?
C1 O2 Zn1 127.5(9) . . ?
O1 C1 O2 129.3(9) . . ?
O1 C1 C2 119.8(8) . . ?
O2 C1 C2 110.9(9) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 116.8(6) . . ?
C7 C2 C1 123.2(6) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C8 122.2(8) . 2_675 ?
C5 C4 C8 117.8(8) . 2_675 ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C9 120.2(5) . . ?
C5 C6 C9 119.3(5) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O4 C8 O3 122.9(14) . . ?
O4 C8 C4 121.3(16) . 3_465 ?
O3 C8 C4 115.8(16) . 3_465 ?
C8 O3 Zn3 124.8(9) . . ?
C8 O4 Zn1 134.7(10) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C6 114.9(6) . . ?
C14 C9 C6 124.2(6) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 O10 123.1(7) . . ?
C9 C10 O10 114.9(7) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C27 110.9(6) . 4 ?
C13 C12 C27 129.1(6) . 4 ?
O9 C13 C14 123.8(7) . . ?
O9 C13 C12 115.6(7) . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 O9 C15 151.3(11) . . ?
O9 C15 C18 95.4(10) . . ?
O9 C15 C16 106.2(8) . . ?
C18 C15 C16 91.9(8) . . ?
O9 C15 H15 119.3 . . ?
C18 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 102.1(7) . . ?
C17 C16 H16A 111.3 . . ?
C15 C16 H16A 111.4 . . ?
C17 C16 H16B 111.4 . . ?
C15 C16 H16B 111.3 . . ?
H16A C16 H16B 109.2 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 109.1 . . ?
C16 C17 H17C 109.8 . . ?
H17A C17 H17C 109.2 . . ?
H17B C17 H17C 109.1 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 O10 C19 122.0(9) . . ?
C20 C19 O10 100.5(10) . . ?
C20 C19 C22 112.2(11) . . ?
O10 C19 C22 91.8(9) . . ?
C20 C19 H19 116.3 . . ?
O10 C19 H19 116.2 . . ?
C22 C19 H19 116.4 . . ?
C21 C20 C19 100.0(11) . . ?
C21 C20 H20A 111.6 . . ?
C19 C20 H20A 111.7 . . ?
C21 C20 H20B 111.9 . . ?
C19 C20 H20B 111.9 . . ?
H20A C20 H20B 109.5 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.3 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.4 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O6 C25 O5 132.6(10) . . ?
O6 C25 C31 115.5(15) . 3_455 ?
O5 C25 C31 111.7(15) . 3_455 ?
C25 O5 Zn3 122.8(8) . . ?
C25 O6 Zn1 121.0(7) . . ?
C26 O7 Zn1 126.8(11) . . ?
C26 O8 Zn3 133.9(9) . . ?
O8 C26 O7 119.1(13) . . ?
O8 C26 C29 124.6(14) . . ?
O7 C26 C29 115.9(17) . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C12 122(2) . 7_444 ?
C32 C27 C12 118(2) . 7_444 ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C26 C29 C30 123.6(10) . . ?
C26 C29 C28 116.2(10) . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 C25 119.1(7) . 2_565 ?
C30 C31 C25 119.4(7) . 2_565 ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?

_refine_diff_density_max         1.314
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.124

_shelxl_version_number           2014/6



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 -0.036 -0.023 -0.007 6194 433 ' '
_platon_squeeze_details          
;
;
