# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         2(C25
_chemical_formula_sum            'C50 H32 O27 Zn4'
_chemical_formula_weight         1326.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.493(4)
_cell_length_b                   15.092(3)
_cell_length_c                   23.745(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.06(3)
_cell_angle_gamma                90.00
_cell_volume                     6221(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8498
_exptl_absorpt_correction_T_max  0.8627
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41060
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         25.50
_reflns_number_total             10884
_reflns_number_gt                7931
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10884
_refine_ls_number_parameters     370
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0962
_refine_ls_wR_factor_ref         0.3490
_refine_ls_wR_factor_gt          0.3157
_refine_ls_goodness_of_fit_ref   1.449
_refine_ls_restrained_S_all      1.464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.16625(3) 0.86669(4) 0.48219(3) 0.0871(3) Uani 1 1 d . . .
Zn2 Zn 0.31019(3) 0.93353(3) 0.41030(3) 0.0858(3) Uani 1 1 d . . .
O1 O 0.1917(2) 0.7697(2) 0.4370(2) 0.1054(14) Uani 1 1 d . . .
O2 O 0.3005(2) 0.8052(2) 0.40310(18) 0.0923(11) Uani 1 1 d . . .
O3 O 0.2432(2) 0.5994(3) 0.04255(19) 0.1087(13) Uani 1 1 d . . .
O4 O 0.3448(3) 0.5715(3) -0.00283(19) 0.1050(14) Uani 1 1 d . . .
O5 O 0.5992(3) 0.4589(5) 0.1985(3) 0.150(2) Uani 1 1 d . . .
O6 O 0.5862(2) 0.4698(2) 0.10404(17) 0.0896(11) Uani 1 1 d . . .
O7 O -0.0773(3) 0.2890(3) 0.4743(3) 0.1272(17) Uani 1 1 d U . .
O8 O -0.0702(2) 0.1441(2) 0.4873(2) 0.1007(13) Uani 1 1 d . . .
O9 O 0.2497(2) 0.0419(3) 0.4188(2) 0.1086(14) Uani 1 1 d . . .
O10 O 0.1448(2) -0.0264(2) 0.4370(2) 0.1047(14) Uani 1 1 d . . .
O11 O 0.3315(2) 0.5485(3) 0.24357(18) 0.1007(12) Uani 1 1 d . . .
O12 O 0.1817(3) 0.3566(2) 0.4019(2) 0.1180(17) Uani 1 1 d . . .
O1W O 0.2584(4) 0.9338(4) 0.3224(2) 0.1377(19) Uani 1 1 d . . .
H1WA H 0.3048 0.9406 0.3160 0.206 Uiso 1 1 d R . .
H1WB H 0.2548 0.9833 0.3051 0.206 Uiso 1 1 d R . .
O2W O 0.9347(7) 0.4680(8) 0.4724(6) 0.146(4) Uani 0.50 1 d PU . .
H2WA H 0.9506 0.4570 0.5069 0.219 Uiso 0.50 1 d PR . .
H2WB H 0.8867 0.4605 0.4630 0.219 Uiso 0.50 1 d PR . .
C1 C 0.2482(3) 0.7514(3) 0.4122(2) 0.0799(14) Uani 1 1 d . . .
C2 C 0.2541(3) 0.6576(3) 0.3925(2) 0.0759(13) Uani 1 1 d . . .
C3 C 0.3099(3) 0.6342(3) 0.3581(2) 0.0785(13) Uani 1 1 d . . .
H3 H 0.3441 0.6767 0.3478 0.094 Uiso 1 1 calc R . .
C4 C 0.3145(3) 0.5484(3) 0.3394(2) 0.0817(14) Uani 1 1 d . . .
C5 C 0.2634(4) 0.4850(3) 0.3556(3) 0.0959(18) Uani 1 1 d . . .
H5 H 0.2660 0.4269 0.3428 0.115 Uiso 1 1 calc R . .
C6 C 0.2091(4) 0.5083(3) 0.3906(3) 0.0950(18) Uani 1 1 d . . .
C7 C 0.2052(3) 0.5938(3) 0.4093(2) 0.0785(13) Uani 1 1 d . . .
H7 H 0.1693 0.6089 0.4335 0.094 Uiso 1 1 calc R . .
C8 C 0.3694(3) 0.5253(4) 0.2968(3) 0.0934(19) Uani 1 1 d . . .
H8A H 0.4171 0.5583 0.3048 0.112 Uiso 1 1 calc R . .
H8B H 0.3811 0.4625 0.2982 0.112 Uiso 1 1 calc R . .
C9 C 0.3134(4) 0.5780(4) 0.0405(3) 0.0943(17) Uani 1 1 d . . .
C10 C 0.5620(4) 0.4752(4) 0.1515(3) 0.0936(18) Uani 1 1 d . . .
C11 C 0.3608(4) 0.5563(3) 0.0953(3) 0.0913(17) Uani 1 1 d . . .
C12 C 0.4367(3) 0.5270(3) 0.0983(2) 0.0791(14) Uani 1 1 d . . .
H12 H 0.4594 0.5222 0.0650 0.095 Uiso 1 1 calc R . .
C13 C 0.4782(3) 0.5052(3) 0.1482(3) 0.0860(16) Uani 1 1 d . . .
C14 C 0.4456(4) 0.5116(4) 0.1996(3) 0.0930(16) Uani 1 1 d . . .
H14 H 0.4743 0.4970 0.2340 0.112 Uiso 1 1 calc R . .
C15 C 0.3710(4) 0.5397(4) 0.1979(3) 0.0923(17) Uani 1 1 d . . .
C16 C 0.3262(4) 0.5614(4) 0.1460(3) 0.0987(19) Uani 1 1 d . . .
H16 H 0.2751 0.5787 0.1453 0.118 Uiso 1 1 calc R . .
C17 C 0.1508(4) 0.4412(3) 0.4084(4) 0.112(2) Uani 1 1 d . . .
H17A H 0.1427 0.4509 0.4476 0.135 Uiso 1 1 calc R . .
H17B H 0.1018 0.4473 0.3847 0.135 Uiso 1 1 calc R . .
C18 C 0.1834(3) 0.0412(3) 0.4294(3) 0.0931(17) Uani 1 1 d . . .
C19 C -0.0452(4) 0.2198(4) 0.4722(3) 0.102(2) Uani 1 1 d . . .
C20 C 0.1405(3) 0.1288(3) 0.4299(3) 0.0876(16) Uani 1 1 d . . .
C21 C 0.0694(3) 0.1332(3) 0.4486(3) 0.0888(16) Uani 1 1 d . . .
H21 H 0.0448 0.0816 0.4580 0.107 Uiso 1 1 calc R . .
C22 C 0.0347(3) 0.2134(3) 0.4533(3) 0.0875(15) Uani 1 1 d . . .
C23 C 0.0697(3) 0.2907(3) 0.4371(3) 0.0960(18) Uani 1 1 d . . .
H23 H 0.0450 0.3450 0.4390 0.115 Uiso 1 1 calc R . .
C24 C 0.1410(3) 0.2865(4) 0.4183(3) 0.0975(18) Uani 1 1 d . . .
C25 C 0.1753(3) 0.2055(3) 0.4137(3) 0.0983(19) Uani 1 1 d . . .
H25 H 0.2225 0.2020 0.3996 0.118 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0726(5) 0.0614(4) 0.1437(6) -0.0224(3) 0.0793(4) -0.0201(2)
Zn2 0.0733(5) 0.0596(4) 0.1407(6) -0.0152(3) 0.0784(4) -0.0169(2)
O1 0.110(3) 0.0632(19) 0.163(4) -0.024(2) 0.097(3) -0.0177(19)
O2 0.078(2) 0.0604(18) 0.153(3) -0.0197(18) 0.075(2) -0.0176(15)
O3 0.075(2) 0.131(3) 0.134(3) 0.014(3) 0.070(2) 0.035(2)
O4 0.094(3) 0.109(3) 0.129(3) 0.025(2) 0.081(2) 0.031(2)
O5 0.112(4) 0.221(7) 0.133(4) 0.025(4) 0.072(3) 0.069(4)
O6 0.073(2) 0.078(2) 0.133(3) 0.0094(18) 0.077(2) 0.0206(17)
O7 0.102(3) 0.085(3) 0.215(5) 0.010(3) 0.104(3) -0.002(2)
O8 0.088(3) 0.0673(19) 0.167(4) -0.016(2) 0.094(2) -0.0238(17)
O9 0.072(2) 0.073(2) 0.198(4) -0.003(2) 0.085(3) -0.0166(17)
O10 0.083(2) 0.066(2) 0.182(4) -0.012(2) 0.083(3) -0.0167(18)
O11 0.078(2) 0.137(3) 0.100(3) -0.005(2) 0.060(2) 0.022(2)
O12 0.110(3) 0.0603(19) 0.208(5) -0.006(2) 0.116(3) -0.0129(19)
O1W 0.125(4) 0.155(5) 0.142(4) 0.015(3) 0.053(3) -0.004(3)
O2W 0.135(7) 0.117(6) 0.195(8) -0.009(6) 0.056(6) 0.027(6)
C1 0.075(3) 0.058(2) 0.121(4) -0.006(2) 0.070(3) -0.003(2)
C2 0.076(3) 0.062(2) 0.102(3) -0.009(2) 0.060(3) -0.009(2)
C3 0.075(3) 0.063(3) 0.110(3) -0.003(2) 0.061(3) -0.011(2)
C4 0.074(3) 0.072(3) 0.113(4) -0.012(2) 0.063(3) -0.006(2)
C5 0.100(4) 0.061(3) 0.143(5) -0.017(3) 0.081(3) -0.009(2)
C6 0.102(4) 0.063(3) 0.138(4) -0.014(3) 0.090(4) -0.021(3)
C7 0.079(3) 0.057(2) 0.113(4) -0.008(2) 0.067(3) -0.002(2)
C8 0.083(4) 0.073(3) 0.141(5) -0.019(3) 0.080(4) -0.007(2)
C9 0.099(4) 0.075(3) 0.123(4) 0.011(3) 0.069(4) 0.021(3)
C10 0.088(4) 0.087(3) 0.121(5) 0.019(3) 0.072(4) 0.022(3)
C11 0.087(4) 0.078(3) 0.125(4) 0.001(3) 0.077(3) 0.018(3)
C12 0.062(3) 0.078(3) 0.111(4) 0.004(2) 0.067(3) 0.016(2)
C13 0.076(3) 0.073(3) 0.123(4) -0.002(3) 0.069(3) 0.011(2)
C14 0.085(4) 0.088(3) 0.121(4) 0.002(3) 0.071(3) 0.015(3)
C15 0.081(4) 0.090(3) 0.120(4) -0.001(3) 0.071(3) 0.013(3)
C16 0.082(4) 0.096(4) 0.135(5) -0.008(3) 0.079(4) 0.014(3)
C17 0.103(4) 0.057(3) 0.199(6) -0.021(3) 0.110(4) -0.022(3)
C18 0.084(4) 0.061(3) 0.149(5) -0.018(3) 0.072(3) -0.020(2)
C19 0.092(4) 0.064(3) 0.171(6) -0.013(3) 0.093(4) -0.017(3)
C20 0.072(3) 0.065(3) 0.141(5) -0.013(3) 0.071(3) -0.014(2)
C21 0.072(3) 0.068(3) 0.140(5) -0.015(3) 0.068(3) -0.023(2)
C22 0.065(3) 0.071(3) 0.141(4) -0.013(3) 0.072(3) -0.018(2)
C23 0.083(4) 0.066(3) 0.156(5) -0.011(3) 0.084(3) -0.013(2)
C24 0.079(3) 0.073(3) 0.156(5) -0.017(3) 0.080(3) -0.024(2)
C25 0.077(3) 0.065(3) 0.172(5) -0.005(3) 0.091(3) -0.013(2)

_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 1.901(3) . ?
Zn1 O3 1.911(5) 4_576 ?
Zn1 O8 1.917(3) 3_566 ?
Zn1 O10 1.948(5) 1_565 ?
Zn2 O2 1.949(3) . ?
Zn2 O6 1.963(3) 2_655 ?
Zn2 O9 1.972(4) 1_565 ?
Zn2 O4 2.079(5) 4_576 ?
Zn2 O1W 2.172(6) . ?
O1 C1 1.242(5) . ?
O2 C1 1.261(5) . ?
O3 C9 1.276(7) . ?
O3 Zn1 1.911(5) 4_575 ?
O4 C9 1.229(6) . ?
O4 Zn2 2.079(5) 4_575 ?
O5 C10 1.246(8) . ?
O6 C10 1.253(7) . ?
O6 Zn2 1.963(3) 2_645 ?
O7 C19 1.189(7) . ?
O8 C19 1.289(6) . ?
O8 Zn1 1.917(3) 3_566 ?
O9 C18 1.216(6) . ?
O9 Zn2 1.972(4) 1_545 ?
O10 C18 1.249(6) . ?
O10 Zn1 1.948(5) 1_545 ?
O11 C15 1.363(6) . ?
O11 C8 1.398(8) . ?
O12 C24 1.359(6) . ?
O12 C17 1.402(6) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8501 . ?
C1 C2 1.499(6) . ?
C2 C7 1.380(6) . ?
C2 C3 1.393(6) . ?
C3 C4 1.374(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(7) . ?
C4 C8 1.517(6) . ?
C5 C6 1.383(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(7) . ?
C6 C17 1.532(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C11 1.491(10) . ?
C10 C13 1.526(8) . ?
C11 C12 1.393(7) . ?
C11 C16 1.415(7) . ?
C12 C13 1.353(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.413(7) . ?
C14 C15 1.367(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.415(10) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C20 1.521(7) . ?
C19 C22 1.522(7) . ?
C20 C21 1.374(7) . ?
C20 C25 1.382(6) . ?
C21 C22 1.365(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.394(7) . ?
C23 C24 1.376(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(8) . ?
C25 H25 0.9300 . ?

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 O3 116.0(2) . 4_576 ?
O1 Zn1 O8 115.16(15) . 3_566 ?
O3 Zn1 O8 107.97(19) 4_576 3_566 ?
O1 Zn1 O10 111.7(2) . 1_565 ?
O3 Zn1 O10 105.1(2) 4_576 1_565 ?
O8 Zn1 O10 99.19(17) 3_566 1_565 ?
O2 Zn2 O6 109.53(14) . 2_655 ?
O2 Zn2 O9 142.23(14) . 1_565 ?
O6 Zn2 O9 107.79(15) 2_655 1_565 ?
O2 Zn2 O4 93.58(18) . 4_576 ?
O6 Zn2 O4 91.14(17) 2_655 4_576 ?
O9 Zn2 O4 91.3(2) 1_565 4_576 ?
O2 Zn2 O1W 84.0(2) . . ?
O6 Zn2 O1W 96.8(2) 2_655 . ?
O9 Zn2 O1W 86.1(2) 1_565 . ?
O4 Zn2 O1W 172.09(19) 4_576 . ?
C1 O1 Zn1 133.9(3) . . ?
C1 O2 Zn2 133.0(3) . . ?
C9 O3 Zn1 129.1(4) . 4_575 ?
C9 O4 Zn2 136.8(5) . 4_575 ?
C10 O6 Zn2 126.5(4) . 2_645 ?
C19 O8 Zn1 121.5(4) . 3_566 ?
C18 O9 Zn2 123.5(4) . 1_545 ?
C18 O10 Zn1 133.2(5) . 1_545 ?
C15 O11 C8 117.7(5) . . ?
C24 O12 C17 117.0(4) . . ?
Zn2 O1W H1WA 82.9 . . ?
Zn2 O1W H1WB 117.5 . . ?
H1WA O1W H1WB 79.9 . . ?
H2WA O2W H2WB 114.9 . . ?
O1 C1 O2 125.1(4) . . ?
O1 C1 C2 116.5(4) . . ?
O2 C1 C2 118.4(4) . . ?
C7 C2 C3 119.8(4) . . ?
C7 C2 C1 120.0(4) . . ?
C3 C2 C1 120.1(4) . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 C8 120.0(4) . . ?
C5 C4 C8 120.3(4) . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 C17 118.1(4) . . ?
C5 C6 C17 121.9(5) . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O11 C8 C4 106.1(5) . . ?
O11 C8 H8A 110.5 . . ?
C4 C8 H8A 110.5 . . ?
O11 C8 H8B 110.5 . . ?
C4 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
O4 C9 O3 125.7(7) . . ?
O4 C9 C11 117.1(6) . . ?
O3 C9 C11 117.2(5) . . ?
O5 C10 O6 126.5(6) . . ?
O5 C10 C13 119.8(5) . . ?
O6 C10 C13 113.7(6) . . ?
C12 C11 C16 118.6(6) . . ?
C12 C11 C9 122.6(5) . . ?
C16 C11 C9 118.7(6) . . ?
C13 C12 C11 121.8(5) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 C10 121.7(5) . . ?
C14 C13 C10 117.6(6) . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
O11 C15 C14 125.6(6) . . ?
O11 C15 C16 112.9(5) . . ?
C14 C15 C16 121.5(5) . . ?
C11 C16 C15 118.6(6) . . ?
C11 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
O12 C17 C6 107.0(4) . . ?
O12 C17 H17A 110.3 . . ?
C6 C17 H17A 110.3 . . ?
O12 C17 H17B 110.3 . . ?
C6 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
O9 C18 O10 125.7(5) . . ?
O9 C18 C20 118.5(4) . . ?
O10 C18 C20 115.7(5) . . ?
O7 C19 O8 126.1(5) . . ?
O7 C19 C22 121.5(4) . . ?
O8 C19 C22 112.4(5) . . ?
C21 C20 C25 119.7(5) . . ?
C21 C20 C18 120.8(4) . . ?
C25 C20 C18 119.4(4) . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 C19 120.9(4) . . ?
C23 C22 C19 118.7(5) . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
O12 C24 C25 114.9(4) . . ?
O12 C24 C23 125.8(5) . . ?
C25 C24 C23 119.2(4) . . ?
C24 C25 C20 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?

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
O3 Zn1 O1 C1 -49.8(7) 4_576 . . . ?
O8 Zn1 O1 C1 -177.3(6) 3_566 . . . ?
O10 Zn1 O1 C1 70.6(6) 1_565 . . . ?
O6 Zn2 O2 C1 174.0(5) 2_655 . . . ?
O9 Zn2 O2 C1 -15.2(7) 1_565 . . . ?
O4 Zn2 O2 C1 81.5(6) 4_576 . . . ?
O1W Zn2 O2 C1 -90.9(6) . . . . ?
Zn1 O1 C1 O2 -13.7(10) . . . . ?
Zn1 O1 C1 C2 165.7(4) . . . . ?
Zn2 O2 C1 O1 -11.1(10) . . . . ?
Zn2 O2 C1 C2 169.5(4) . . . . ?
O1 C1 C2 C7 -9.7(9) . . . . ?
O2 C1 C2 C7 169.8(5) . . . . ?
O1 C1 C2 C3 171.8(6) . . . . ?
O2 C1 C2 C3 -8.8(9) . . . . ?
C7 C2 C3 C4 2.3(9) . . . . ?
C1 C2 C3 C4 -179.1(6) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C2 C3 C4 C8 173.2(6) . . . . ?
C3 C4 C5 C6 -0.6(10) . . . . ?
C8 C4 C5 C6 -174.4(7) . . . . ?
C4 C5 C6 C7 0.2(11) . . . . ?
C4 C5 C6 C17 178.7(7) . . . . ?
C5 C6 C7 C2 1.5(10) . . . . ?
C17 C6 C7 C2 -177.2(6) . . . . ?
C3 C2 C7 C6 -2.7(9) . . . . ?
C1 C2 C7 C6 178.7(6) . . . . ?
C15 O11 C8 C4 175.6(5) . . . . ?
C3 C4 C8 O11 -81.6(7) . . . . ?
C5 C4 C8 O11 92.2(7) . . . . ?
Zn2 O4 C9 O3 -12.9(10) 4_575 . . . ?
Zn2 O4 C9 C11 165.1(4) 4_575 . . . ?
Zn1 O3 C9 O4 -3.4(10) 4_575 . . . ?
Zn1 O3 C9 C11 178.6(4) 4_575 . . . ?
Zn2 O6 C10 O5 0.3(10) 2_645 . . . ?
Zn2 O6 C10 C13 -179.8(3) 2_645 . . . ?
O4 C9 C11 C12 -2.1(9) . . . . ?
O3 C9 C11 C12 176.0(5) . . . . ?
O4 C9 C11 C16 -178.8(5) . . . . ?
O3 C9 C11 C16 -0.7(9) . . . . ?
C16 C11 C12 C13 -1.3(8) . . . . ?
C9 C11 C12 C13 -178.1(5) . . . . ?
C11 C12 C13 C14 -0.1(9) . . . . ?
C11 C12 C13 C10 -178.5(5) . . . . ?
O5 C10 C13 C12 177.3(7) . . . . ?
O6 C10 C13 C12 -2.6(8) . . . . ?
O5 C10 C13 C14 -1.1(9) . . . . ?
O6 C10 C13 C14 178.9(5) . . . . ?
C12 C13 C14 C15 0.5(9) . . . . ?
C10 C13 C14 C15 178.9(6) . . . . ?
C8 O11 C15 C14 -1.3(9) . . . . ?
C8 O11 C15 C16 177.5(5) . . . . ?
C13 C14 C15 O11 179.3(6) . . . . ?
C13 C14 C15 C16 0.6(9) . . . . ?
C12 C11 C16 C15 2.3(9) . . . . ?
C9 C11 C16 C15 179.2(5) . . . . ?
O11 C15 C16 C11 179.2(5) . . . . ?
C14 C15 C16 C11 -2.0(9) . . . . ?
C24 O12 C17 C6 176.6(6) . . . . ?
C7 C6 C17 O12 -159.8(6) . . . . ?
C5 C6 C17 O12 21.6(10) . . . . ?
Zn2 O9 C18 O10 1.0(11) 1_545 . . . ?
Zn2 O9 C18 C20 -174.7(4) 1_545 . . . ?
Zn1 O10 C18 O9 47.1(10) 1_545 . . . ?
Zn1 O10 C18 C20 -137.1(5) 1_545 . . . ?
Zn1 O8 C19 O7 -1.2(11) 3_566 . . . ?
Zn1 O8 C19 C22 175.8(4) 3_566 . . . ?
O9 C18 C20 C21 -171.6(6) . . . . ?
O10 C18 C20 C21 12.3(10) . . . . ?
O9 C18 C20 C25 5.4(10) . . . . ?
O10 C18 C20 C25 -170.7(6) . . . . ?
C25 C20 C21 C22 -2.6(10) . . . . ?
C18 C20 C21 C22 174.4(6) . . . . ?
C20 C21 C22 C23 2.6(10) . . . . ?
C20 C21 C22 C19 178.2(6) . . . . ?
O7 C19 C22 C21 -176.9(7) . . . . ?
O8 C19 C22 C21 5.9(10) . . . . ?
O7 C19 C22 C23 -1.2(11) . . . . ?
O8 C19 C22 C23 -178.5(6) . . . . ?
C21 C22 C23 C24 -2.5(11) . . . . ?
C19 C22 C23 C24 -178.2(6) . . . . ?
C17 O12 C24 C25 -176.9(7) . . . . ?
C17 O12 C24 C23 4.8(11) . . . . ?
C22 C23 C24 O12 -179.3(6) . . . . ?
C22 C23 C24 C25 2.5(11) . . . . ?
O12 C24 C25 C20 179.0(7) . . . . ?
C23 C24 C25 C20 -2.6(11) . . . . ?
C21 C20 C25 C24 2.7(11) . . . . ?
C18 C20 C25 C24 -174.4(7) . . . . ?

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
O1W H1WA O5 0.85 1.78 2.626(8) 177.8 2_655
O1W H1WA O6 0.85 2.56 3.095(7) 122.0 2_655

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.109
_database_code_depnum_ccdc_archive 'CCDC 962887'