# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  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_sad
#TrackingRef 'sad.cif'


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.003 -0.023 -0.019 16733 2815 ' '
_platon_squeeze_details          
;
The Platon SQUEEZE procedure was applied to recover 2815 electrons per
unit cell in one void (total volume 16733 ^A^3); that is 176 electrons
per formula unit. Lattice solvent water molecules (10 electrons/H2O) and
N,N-Dimethylformamide (40 electrons/DMF) were present, and the electrons
recovered by SQUEEZE have been assigned as 1 water molecules and 4 DMF
molecules per formula unit. These water molecules have been included
in the formula for the calculation of intensive properties.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C27 H22.25 N6 O17.13 Zn3'
_chemical_formula_sum            'C27 H22.25 N6 O17.13 Zn3'
_chemical_formula_weight         900.87

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'
N N 0.0061 0.0033 '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           tetragonal
_symmetry_space_group_name_H-M   I4/m

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

_cell_length_a                   26.855(4)
_cell_length_b                   26.855(4)
_cell_length_c                   38.127(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     27496(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15950
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7252
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_T_max  0.6594
_exptl_absorpt_process_details   Process-auto

_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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            128185
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.49
_reflns_number_total             15950
_reflns_number_gt                11285
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0990P)^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         15950
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1700
_refine_ls_wR_factor_gt          0.1590
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.45035(2) -0.209596(18) 0.0000 0.03702(14) Uani 1 2 d S . .
Zn2 Zn 0.119046(13) 0.170901(13) 0.355307(9) 0.03675(11) Uani 1 1 d . . .
Zn3 Zn 0.43272(2) -0.100089(18) 0.0000 0.03632(14) Uani 1 2 d S . .
Zn4 Zn 0.163397(13) 0.235652(13) 0.299090(9) 0.03587(11) Uani 1 1 d . . .
O1 O 0.38455(10) -0.12291(9) 0.03775(6) 0.0572(7) Uani 1 1 d . . .
O1W O 0.4161(2) -0.02856(14) 0.0000 0.0959(16) Uani 1 2 d S . .
O2 O 0.39755(11) -0.20455(10) 0.03716(7) 0.0658(8) Uani 1 1 d . . .
O2W O 0.4632(2) -0.28136(14) 0.0000 0.1014(17) Uani 1 2 d S . .
O3W O 0.08139(13) 0.13471(13) 0.39194(8) 0.0890(11) Uani 1 1 d . . .
O3 O 0.32108(12) -0.31146(10) 0.12502(7) 0.0682(8) Uani 1 1 d . . .
O4W O 0.20250(13) 0.26717(12) 0.26052(8) 0.0866(10) Uani 1 1 d . . .
O4 O 0.27684(11) -0.27831(10) 0.16783(6) 0.0650(8) Uani 1 1 d . . .
O5 O 0.23237(9) -0.09337(9) 0.27908(7) 0.0552(6) Uani 1 1 d . . .
O6 O 0.17976(11) -0.06424(9) 0.31954(6) 0.0633(7) Uani 1 1 d . . .
O7 O 0.14545(11) 0.11391(10) 0.32629(6) 0.0631(7) Uani 1 1 d . . .
O8 O 0.17119(10) 0.16386(9) 0.28341(7) 0.0587(7) Uani 1 1 d . . .
O9 O 0.35947(10) 0.21002(9) 0.16730(7) 0.0593(7) Uani 1 1 d . . .
O10 O 0.39569(11) 0.25918(10) 0.12801(8) 0.0676(8) Uani 1 1 d . . .
O11 O 0.50064(12) 0.18595(11) 0.03718(8) 0.0735(8) Uani 1 1 d . . .
O12 O 0.51219(10) 0.10479(10) 0.03702(7) 0.0644(7) Uani 1 1 d . . .
N1 N 0.33021(14) -0.03018(12) 0.12907(9) 0.0688(10) Uani 1 1 d . . .
N2 N 0.27114(15) -0.02075(12) 0.17477(9) 0.0732(11) Uani 1 1 d . . .
N3 N 0.31622(16) 0.04970(11) 0.15428(9) 0.0737(11) Uani 1 1 d . . .
N4 N 0.28283(15) -0.09563(12) 0.14984(9) 0.0728(11) Uani 1 1 d . . .
H4 H 0.2589 -0.1034 0.1638 0.080 Uiso 1 1 calc . . .
N5 N 0.26228(17) 0.05756(12) 0.19987(10) 0.0873(14) Uani 1 1 d . . .
H5A H 0.2671 0.0889 0.1965 0.080 Uiso 1 1 calc . . .
N6 N 0.37570(15) 0.03672(12) 0.11084(9) 0.0731(11) Uani 1 1 d . . .
H6 H 0.3893 0.0146 0.0977 0.080 Uiso 1 1 calc . . .
C1 C 0.29644(17) -0.04727(14) 0.15048(10) 0.0648(12) Uani 1 1 d . . .
C2 C 0.28311(18) 0.02715(15) 0.17548(11) 0.0711(13) Uani 1 1 d . . .
C3 C 0.33937(18) 0.01925(14) 0.13260(10) 0.0687(12) Uani 1 1 d . . .
C4 C 0.30206(17) -0.13561(14) 0.12962(10) 0.0620(11) Uani 1 1 d . . .
C5 C 0.32900(16) -0.13013(14) 0.09890(10) 0.0577(10) Uani 1 1 d . . .
H5 H 0.3353 -0.0985 0.0900 0.080 Uiso 1 1 calc . . .
C6 C 0.34649(14) -0.17148(13) 0.08154(9) 0.0501(9) Uani 1 1 d . . .
C7 C 0.33737(15) -0.21910(13) 0.09441(9) 0.0523(9) Uani 1 1 d . . .
H7 H 0.3495 -0.2469 0.0826 0.080 Uiso 1 1 calc . . .
C8 C 0.30980(15) -0.22489(13) 0.12535(9) 0.0520(9) Uani 1 1 d . . .
C9 C 0.29227(17) -0.18356(14) 0.14259(9) 0.0604(11) Uani 1 1 d . . .
H9 H 0.2738 -0.1874 0.1630 0.080 Uiso 1 1 calc . . .
C10 C 0.37814(14) -0.16591(13) 0.04940(8) 0.0462(8) Uani 1 1 d . . .
C11 C 0.30217(16) -0.27580(14) 0.14057(9) 0.0534(9) Uani 1 1 d . . .
C12 C 0.23421(16) 0.04589(14) 0.22962(10) 0.0600(11) Uani 1 1 d . . .
C13 C 0.23176(15) -0.00164(13) 0.24425(10) 0.0582(10) Uani 1 1 d . . .
H13 H 0.2468 -0.0284 0.2330 0.080 Uiso 1 1 calc . . .
C14 C 0.20638(13) -0.00872(13) 0.27596(9) 0.0478(8) Uani 1 1 d . . .
C15 C 0.18414(13) 0.03079(13) 0.29281(8) 0.0437(8) Uani 1 1 d . . .
H15 H 0.1675 0.0257 0.3139 0.080 Uiso 1 1 calc . . .
C16 C 0.18655(13) 0.07770(13) 0.27846(9) 0.0479(8) Uani 1 1 d . . .
C17 C 0.21217(15) 0.08505(13) 0.24709(10) 0.0519(9) Uani 1 1 d . . .
H17 H 0.2144 0.1170 0.2378 0.080 Uiso 1 1 calc . . .
C18 C 0.20606(14) -0.05967(13) 0.29257(9) 0.0467(8) Uani 1 1 d . . .
C19 C 0.16616(13) 0.12187(14) 0.29728(9) 0.0478(8) Uani 1 1 d . . .
C20 C 0.39458(16) 0.08551(13) 0.10653(10) 0.0568(10) Uani 1 1 d . . .
C21 C 0.37867(15) 0.12665(14) 0.12599(10) 0.0551(9) Uani 1 1 d . . .
H21 H 0.3551 0.1230 0.1437 0.080 Uiso 1 1 calc . . .
C22 C 0.39874(13) 0.17323(13) 0.11846(9) 0.0492(8) Uani 1 1 d . . .
C23 C 0.43407(14) 0.17937(13) 0.09228(9) 0.0525(9) Uani 1 1 d . . .
H23 H 0.4465 0.2108 0.0870 0.080 Uiso 1 1 calc . . .
C24 C 0.45069(14) 0.13734(14) 0.07399(9) 0.0509(9) Uani 1 1 d . . .
C25 C 0.43045(15) 0.09117(13) 0.08103(9) 0.0554(10) Uani 1 1 d . . .
H25 H 0.4412 0.0635 0.0684 0.080 Uiso 1 1 calc . . .
C26 C 0.38301(13) 0.21779(14) 0.13951(10) 0.0502(9) Uani 1 1 d . . .
C27 C 0.49077(14) 0.14349(14) 0.04726(9) 0.0506(9) Uani 1 1 d . . .
O5W O 0.45313(15) 0.96786(13) 0.08842(9) 0.1011(12) Uani 1 1 d . . .
O6W O 0.0000 0.0000 0.3990(3) 0.064(3) Uani 0.50 4 d SP . .
O7W O 0.2086(2) 0.8667(2) 0.19925(15) 0.135(3) Uani 0.75 1 d P . .
O7W' O 0.1642(6) 0.8868(5) 0.2022(3) 0.092(5) Uani 0.25 1 d P . .

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 0.0476(3) 0.0214(3) 0.0420(3) 0.000 0.000 -0.0011(2)
Zn2 0.0330(2) 0.0333(2) 0.0439(2) 0.00792(15) 0.00703(15) 0.00238(15)
Zn3 0.0465(3) 0.0221(3) 0.0404(3) 0.000 0.000 0.0001(2)
Zn4 0.0315(2) 0.0318(2) 0.0443(2) 0.00665(14) 0.00533(14) 0.00227(15)
O1 0.0683(18) 0.0479(16) 0.0555(15) 0.0049(11) 0.0167(12) -0.0013(13)
O1W 0.154(5) 0.027(2) 0.106(3) 0.000 0.000 0.003(3)
O2 0.088(2) 0.0420(15) 0.0675(17) -0.0039(12) 0.0289(15) -0.0020(14)
O2W 0.134(5) 0.024(2) 0.146(4) 0.000 0.000 0.014(2)
O3W 0.108(3) 0.084(2) 0.076(2) 0.0191(17) 0.0366(18) -0.025(2)
O3 0.093(2) 0.0378(15) 0.0743(17) 0.0043(13) 0.0198(16) 0.0023(15)
O4W 0.096(3) 0.074(2) 0.090(2) 0.0373(17) 0.0277(18) 0.0015(18)
O4 0.090(2) 0.0481(16) 0.0565(16) 0.0035(12) 0.0178(14) -0.0147(15)
O5 0.0521(16) 0.0392(14) 0.0741(16) 0.0079(12) 0.0136(12) 0.0041(12)
O6 0.086(2) 0.0422(15) 0.0618(16) 0.0041(12) 0.0212(15) -0.0029(14)
O7 0.079(2) 0.0504(16) 0.0598(15) 0.0018(12) 0.0219(14) 0.0146(14)
O8 0.0634(17) 0.0335(14) 0.0791(17) -0.0003(12) 0.0206(14) 0.0051(12)
O9 0.0658(18) 0.0429(15) 0.0691(17) -0.0081(12) 0.0112(14) 0.0078(13)
O10 0.0715(19) 0.0351(15) 0.096(2) -0.0077(14) 0.0273(16) 0.0000(13)
O11 0.083(2) 0.0536(18) 0.0835(19) 0.0014(15) 0.0351(16) -0.0050(16)
O12 0.0646(18) 0.0546(17) 0.0741(17) -0.0081(13) 0.0259(14) -0.0063(14)
N1 0.095(3) 0.0409(18) 0.070(2) -0.0037(15) 0.0410(19) -0.0085(18)
N2 0.107(3) 0.0403(19) 0.072(2) -0.0059(15) 0.044(2) -0.0097(19)
N3 0.107(3) 0.0380(18) 0.076(2) -0.0036(16) 0.051(2) -0.0037(19)
N4 0.111(3) 0.0349(18) 0.073(2) -0.0087(15) 0.047(2) -0.0125(19)
N5 0.136(4) 0.0276(17) 0.098(3) -0.0018(16) 0.071(3) -0.004(2)
N6 0.102(3) 0.0403(18) 0.077(2) -0.0102(16) 0.049(2) -0.0152(19)
C1 0.091(3) 0.038(2) 0.066(2) -0.0063(17) 0.035(2) -0.009(2)
C2 0.094(4) 0.039(2) 0.080(3) -0.0002(19) 0.041(2) -0.005(2)
C3 0.103(4) 0.035(2) 0.068(2) -0.0011(18) 0.035(2) -0.007(2)
C4 0.089(3) 0.036(2) 0.060(2) -0.0029(16) 0.025(2) -0.011(2)
C5 0.078(3) 0.040(2) 0.055(2) 0.0019(16) 0.0216(19) -0.0073(19)
C6 0.060(2) 0.040(2) 0.050(2) 0.0001(15) 0.0100(16) -0.0030(17)
C7 0.062(2) 0.041(2) 0.055(2) -0.0019(16) 0.0039(17) -0.0003(18)
C8 0.064(2) 0.040(2) 0.052(2) 0.0026(15) 0.0119(17) -0.0134(18)
C9 0.083(3) 0.042(2) 0.057(2) -0.0049(16) 0.022(2) -0.014(2)
C10 0.055(2) 0.044(2) 0.0395(18) -0.0024(15) 0.0023(15) -0.0078(17)
C11 0.071(3) 0.039(2) 0.050(2) 0.0002(16) 0.0036(18) -0.0102(19)
C12 0.073(3) 0.038(2) 0.068(2) -0.0008(17) 0.030(2) -0.0060(19)
C13 0.071(3) 0.037(2) 0.066(2) -0.0072(17) 0.027(2) -0.0028(18)
C14 0.046(2) 0.0404(19) 0.056(2) -0.0024(15) 0.0063(16) -0.0049(16)
C15 0.0407(19) 0.0408(19) 0.0497(19) 0.0005(14) 0.0057(14) -0.0007(15)
C16 0.044(2) 0.042(2) 0.058(2) 0.0019(15) 0.0091(16) 0.0001(16)
C17 0.061(2) 0.0329(18) 0.062(2) -0.0031(15) 0.0190(18) -0.0024(16)
C18 0.047(2) 0.0355(19) 0.057(2) 0.0007(15) -0.0013(16) -0.0079(16)
C19 0.0392(19) 0.047(2) 0.057(2) -0.0027(16) 0.0061(16) 0.0037(16)
C20 0.072(3) 0.035(2) 0.063(2) 0.0002(16) 0.0217(19) -0.0030(18)
C21 0.063(3) 0.043(2) 0.059(2) -0.0007(16) 0.0179(18) 0.0016(18)
C22 0.047(2) 0.041(2) 0.060(2) -0.0042(16) 0.0110(16) -0.0004(16)
C23 0.051(2) 0.042(2) 0.065(2) -0.0030(16) 0.0067(17) -0.0032(17)
C24 0.054(2) 0.047(2) 0.051(2) -0.0040(16) 0.0113(16) -0.0049(17)
C25 0.066(3) 0.040(2) 0.060(2) -0.0071(16) 0.0193(18) -0.0017(18)
C26 0.039(2) 0.043(2) 0.069(2) -0.0084(17) 0.0031(17) 0.0050(16)
C27 0.049(2) 0.049(2) 0.054(2) -0.0031(17) 0.0063(16) -0.0030(18)
O5W 0.121(3) 0.073(2) 0.109(3) -0.0267(19) 0.008(2) 0.024(2)
O6W 0.045(4) 0.045(4) 0.101(8) 0.000 0.000 0.000
O7W 0.165(6) 0.087(4) 0.152(5) 0.033(3) 0.113(4) 0.019(4)
O7W' 0.119(11) 0.076(8) 0.081(8) -0.035(6) 0.076(8) -0.052(8)

_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 O2W 1.958(4) . ?
Zn1 O2 2.009(3) 10 ?
Zn1 O2 2.009(3) . ?
Zn1 O11 2.036(3) 2_655 ?
Zn1 O11 2.036(3) 9_655 ?
Zn1 Zn3 2.9786(8) . ?
Zn2 O3W 1.979(3) . ?
Zn2 O7 2.017(2) . ?
Zn2 O6 2.021(2) 3 ?
Zn2 O10 2.022(3) 13 ?
Zn2 O3 2.023(3) 15 ?
Zn2 Zn4 3.0060(6) . ?
Zn3 O1W 1.972(4) . ?
Zn3 O1 2.030(2) 10 ?
Zn3 O1 2.030(2) . ?
Zn3 O12 2.049(2) 2_655 ?
Zn3 O12 2.049(2) 9_655 ?
Zn4 O4W 1.995(3) . ?
Zn4 O8 2.029(2) . ?
Zn4 O5 2.031(2) 3 ?
Zn4 O9 2.037(2) 13 ?
Zn4 O4 2.038(3) 15 ?
O1 C10 1.249(4) . ?
O2 C10 1.251(4) . ?
O3 C11 1.236(4) . ?
O3 Zn2 2.023(3) 16_545 ?
O4 C11 1.244(4) . ?
O4 Zn4 2.038(3) 16_545 ?
O5 C18 1.258(4) . ?
O5 Zn4 2.031(2) 4 ?
O6 C18 1.253(4) . ?
O6 Zn2 2.021(2) 4 ?
O7 C19 1.256(4) . ?
O8 C19 1.253(4) . ?
O9 C26 1.251(4) . ?
O9 Zn4 2.037(2) 13 ?
O10 C26 1.243(4) . ?
O10 Zn2 2.022(3) 13 ?
O11 C27 1.232(4) . ?
O11 Zn1 2.036(3) 9_655 ?
O12 C27 1.250(4) . ?
O12 Zn3 2.049(2) 9_655 ?
N1 C1 1.303(5) . ?
N1 C3 1.357(5) . ?
N2 C2 1.326(5) . ?
N2 C1 1.352(5) . ?
N3 C3 1.318(5) . ?
N3 C2 1.346(5) . ?
N4 C1 1.349(5) . ?
N4 C4 1.419(5) . ?
N4 H4 0.8600 . ?
N5 C2 1.358(5) . ?
N5 C12 1.398(5) . ?
N5 H5A 0.8600 . ?
N6 C3 1.364(5) . ?
N6 C20 1.414(5) . ?
N6 H6 0.8600 . ?
C4 C5 1.384(5) . ?
C4 C9 1.404(5) . ?
C5 C6 1.375(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(5) . ?
C6 C10 1.499(5) . ?
C7 C8 1.401(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(5) . ?
C8 C11 1.499(5) . ?
C9 H9 0.9300 . ?
C12 C17 1.378(5) . ?
C12 C13 1.394(5) . ?
C13 C14 1.401(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(5) . ?
C14 C18 1.508(5) . ?
C15 C16 1.375(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(5) . ?
C16 C19 1.491(5) . ?
C17 H17 0.9300 . ?
C20 C25 1.377(5) . ?
C20 C21 1.398(5) . ?
C21 C22 1.392(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(5) . ?
C22 C26 1.501(5) . ?
C23 C24 1.400(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(5) . ?
C24 C27 1.492(5) . ?
C25 H25 0.9300 . ?
O7W O7W' 1.313(16) . ?

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
O2W Zn1 O2 100.97(14) . 10 ?
O2W Zn1 O2 100.97(14) . . ?
O2 Zn1 O2 89.69(18) 10 . ?
O2W Zn1 O11 101.16(14) . 2_655 ?
O2 Zn1 O11 157.86(12) 10 2_655 ?
O2 Zn1 O11 86.81(13) . 2_655 ?
O2W Zn1 O11 101.16(14) . 9_655 ?
O2 Zn1 O11 86.81(13) 10 9_655 ?
O2 Zn1 O11 157.86(12) . 9_655 ?
O11 Zn1 O11 88.25(19) 2_655 9_655 ?
O2W Zn1 Zn3 179.03(17) . . ?
O2 Zn1 Zn3 79.70(8) 10 . ?
O2 Zn1 Zn3 79.70(8) . . ?
O11 Zn1 Zn3 78.16(8) 2_655 . ?
O11 Zn1 Zn3 78.16(8) 9_655 . ?
O3W Zn2 O7 101.19(13) . . ?
O3W Zn2 O6 99.31(13) . 3 ?
O7 Zn2 O6 88.58(12) . 3 ?
O3W Zn2 O10 97.70(13) . 13 ?
O7 Zn2 O10 161.10(11) . 13 ?
O6 Zn2 O10 87.73(13) 3 13 ?
O3W Zn2 O3 105.19(13) . 15 ?
O7 Zn2 O3 87.70(13) . 15 ?
O6 Zn2 O3 155.48(11) 3 15 ?
O10 Zn2 O3 87.99(13) 13 15 ?
O3W Zn2 Zn4 171.72(11) . . ?
O7 Zn2 Zn4 84.75(7) . . ?
O6 Zn2 Zn4 74.89(8) 3 . ?
O10 Zn2 Zn4 76.39(8) 13 . ?
O3 Zn2 Zn4 80.63(8) 15 . ?
O1W Zn3 O1 98.64(14) . 10 ?
O1W Zn3 O1 98.64(14) . . ?
O1 Zn3 O1 90.32(15) 10 . ?
O1W Zn3 O12 102.89(14) . 2_655 ?
O1 Zn3 O12 158.45(11) 10 2_655 ?
O1 Zn3 O12 87.31(11) . 2_655 ?
O1W Zn3 O12 102.89(14) . 9_655 ?
O1 Zn3 O12 87.31(11) 10 9_655 ?
O1 Zn3 O12 158.45(11) . 9_655 ?
O12 Zn3 O12 87.11(17) 2_655 9_655 ?
O1W Zn3 Zn1 176.10(17) . . ?
O1 Zn3 Zn1 78.65(7) 10 . ?
O1 Zn3 Zn1 78.65(7) . . ?
O12 Zn3 Zn1 79.89(8) 2_655 . ?
O12 Zn3 Zn1 79.89(8) 9_655 . ?
O4W Zn4 O8 97.57(12) . . ?
O4W Zn4 O5 103.23(12) . 3 ?
O8 Zn4 O5 86.76(11) . 3 ?
O4W Zn4 O9 108.57(13) . 13 ?
O8 Zn4 O9 153.77(10) . 13 ?
O5 Zn4 O9 89.33(11) 3 13 ?
O4W Zn4 O4 96.99(13) . 15 ?
O8 Zn4 O4 86.95(12) . 15 ?
O5 Zn4 O4 159.45(10) 3 15 ?
O9 Zn4 O4 87.72(11) 13 15 ?
O4W Zn4 Zn2 168.34(10) . . ?
O8 Zn4 Zn2 72.62(7) . . ?
O5 Zn4 Zn2 82.87(7) 3 . ?
O9 Zn4 Zn2 81.16(8) 13 . ?
O4 Zn4 Zn2 76.58(8) 15 . ?
C10 O1 Zn3 128.2(2) . . ?
C10 O2 Zn1 127.8(2) . . ?
C11 O3 Zn2 125.5(2) . 16_545 ?
C11 O4 Zn4 130.4(3) . 16_545 ?
C18 O5 Zn4 122.5(2) . 4 ?
C18 O6 Zn2 133.7(3) . 4 ?
C19 O7 Zn2 120.6(2) . . ?
C19 O8 Zn4 136.0(2) . . ?
C26 O9 Zn4 124.4(2) . 13 ?
C26 O10 Zn2 131.8(2) . 13 ?
C27 O11 Zn1 130.2(3) . 9_655 ?
C27 O12 Zn3 126.8(2) . 9_655 ?
C1 N1 C3 114.1(3) . . ?
C2 N2 C1 113.8(3) . . ?
C3 N3 C2 114.2(3) . . ?
C1 N4 C4 129.8(3) . . ?
C1 N4 H4 115.1 . . ?
C4 N4 H4 115.1 . . ?
C2 N5 C12 130.0(3) . . ?
C2 N5 H5A 115.0 . . ?
C12 N5 H5A 115.0 . . ?
C3 N6 C20 130.2(3) . . ?
C3 N6 H6 114.9 . . ?
C20 N6 H6 114.9 . . ?
N1 C1 N4 121.1(3) . . ?
N1 C1 N2 126.4(4) . . ?
N4 C1 N2 112.5(3) . . ?
N2 C2 N3 125.8(4) . . ?
N2 C2 N5 119.8(3) . . ?
N3 C2 N5 114.4(4) . . ?
N3 C3 N1 125.7(4) . . ?
N3 C3 N6 120.4(3) . . ?
N1 C3 N6 114.0(3) . . ?
C5 C4 C9 119.6(3) . . ?
C5 C4 N4 124.7(3) . . ?
C9 C4 N4 115.7(3) . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 C10 120.4(3) . . ?
C7 C6 C10 118.7(3) . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 C11 120.3(3) . . ?
C7 C8 C11 120.0(3) . . ?
C8 C9 C4 120.5(3) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
O1 C10 O2 125.2(3) . . ?
O1 C10 C6 117.5(3) . . ?
O2 C10 C6 117.3(3) . . ?
O3 C11 O4 125.7(3) . . ?
O3 C11 C8 117.7(3) . . ?
O4 C11 C8 116.6(3) . . ?
C17 C12 C13 119.0(3) . . ?
C17 C12 N5 116.9(3) . . ?
C13 C12 N5 123.7(3) . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 C18 120.1(3) . . ?
C13 C14 C18 119.2(3) . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 C19 121.3(3) . . ?
C17 C16 C19 118.8(3) . . ?
C12 C17 C16 121.2(3) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
O6 C18 O5 125.6(3) . . ?
O6 C18 C14 115.9(3) . . ?
O5 C18 C14 118.5(3) . . ?
O8 C19 O7 124.9(3) . . ?
O8 C19 C16 118.3(3) . . ?
O7 C19 C16 116.8(3) . . ?
C25 C20 C21 120.1(3) . . ?
C25 C20 N6 115.8(3) . . ?
C21 C20 N6 124.1(3) . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 C26 118.8(3) . . ?
C21 C22 C26 119.8(3) . . ?
C22 C23 C24 118.7(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 C27 121.1(3) . . ?
C23 C24 C27 118.8(3) . . ?
C20 C25 C24 120.8(3) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
O10 C26 O9 125.9(3) . . ?
O10 C26 C22 116.6(3) . . ?
O9 C26 C22 117.5(3) . . ?
O11 C27 O12 125.0(3) . . ?
O11 C27 C24 118.1(3) . . ?
O12 C27 C24 117.0(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O7W 0.86 2.07 2.924(5) 169.8 1_545
N6 H6 O5W 0.86 2.15 2.911(5) 146.7 1_545

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.504
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.081

#=========================END



_database_code_depnum_ccdc_archive 'CCDC 921364'