# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Chen, Banglin'
_publ_contact_author_email       banglin.chen@utsa.edu

_publ_section_title              
;
A Rod Packing Microporous Metal-Organic
Framework with Open Metal Sites for Selective Guest Sorption
and Sensing of Nitrobenzene
;
loop_
_publ_author_name
'Zhangjing Zhang'
'Guodong Qian'
'Banglin Chen'

# Attachment 'h.cif'

data_h
_database_code_depnum_ccdc_archive 'CCDC 774968'
#TrackingRef 'h.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H12 N0 O16 Zn4'
_chemical_formula_weight         745.76

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   10.9180(6)
_cell_length_b                   17.1253(14)
_cell_length_c                   17.2092(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3217.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    3.005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3794
_exptl_absorpt_correction_T_max  0.6960
_exptl_absorpt_process_details   SADABS

_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 X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5837
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5837
_reflns_number_gt                5647
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SAINT+'
_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.

SQUEEZE routine of PLATON was applied to remove the contributions to the
scattering from the solvent molecules.

Checkcif output:

Terminal oxygen atom coordinated to zinc ion has slightly high thermal
motion.

The unit cell includes a large region of disordered solvent molecules,
which could not be modeled as discrete atomic sites. We employed
PLATON/SQUEEZE to calculate the diffraction contribution of the
solvent molecules and, thereby, to produce a set of solvent-free d
iffraction intensities. The final density were calculated from
the SQUEEZE results, which is the density for the framework.

;

_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^)+(0.0321P)^2^+3.0137P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.529(9)
_refine_ls_number_reflns         5837
_refine_ls_number_parameters     362
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0540
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_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 0.32362(2) 0.716343(16) 0.495978(17) 0.00705(7) Uani 1 1 d . . .
Zn2 Zn 0.05529(3) 0.647847(18) 0.566691(18) 0.00872(7) Uani 1 1 d . . .
Zn3 Zn 0.16522(3) 0.59836(2) 0.38969(2) 0.01599(8) Uani 1 1 d . . .
Zn4 Zn -0.21374(2) 0.604146(17) 0.490274(18) 0.00847(7) Uani 1 1 d . . .
O1 O 0.0031(2) 0.56623(13) 0.35312(13) 0.0218(5) Uani 1 1 d . . .
O1W O -0.39015(17) 0.56991(12) 0.48945(13) 0.0177(4) Uani 1 1 d . . .
O2 O -0.1675(2) 0.52335(11) 0.41039(11) 0.0161(4) Uani 1 1 d . . .
O2W O 0.2180(4) 0.48218(17) 0.4036(2) 0.0634(10) Uani 1 1 d . . .
O3 O 0.1020(2) 0.71106(12) 0.35966(12) 0.0176(4) Uani 1 1 d . . .
O4 O 0.22811(18) 0.79089(12) 0.42394(12) 0.0155(4) Uani 1 1 d . . .
O5A O 0.1666(6) 0.4240(4) 0.1269(4) 0.0330(18) Uani 0.55 1 d P . .
O5B O 0.1958(12) 0.3788(8) 0.1583(8) 0.027(3) Uani 0.20 1 d PU . .
O5C O 0.1440(13) 0.4419(9) 0.1039(8) 0.019(4) Uani 0.25 1 d PU . .
O6 O 0.06151(19) 0.32824(13) 0.07564(12) 0.0201(5) Uani 1 1 d . . .
O7 O 0.01011(19) 0.55556(13) 0.62462(13) 0.0203(5) Uani 1 1 d . . .
O8 O -0.18073(18) 0.53472(12) 0.58334(11) 0.0140(4) Uani 1 1 d . . .
O9 O 0.08637(18) 0.72069(12) 0.65112(12) 0.0153(4) Uani 1 1 d . . .
O10 O 0.21978(18) 0.79223(12) 0.58249(11) 0.0142(4) Uani 1 1 d . . .
O11 O 0.30582(19) 0.61352(17) 0.31800(14) 0.0321(6) Uani 1 1 d . . .
O12 O 0.42785(19) 0.66260(13) 0.40945(12) 0.0183(5) Uani 1 1 d . . .
O13 O -0.07118(15) 0.68024(10) 0.49352(11) 0.0085(4) Uani 1 1 d . . .
H13A H -0.0340 0.6806 0.4417 0.010 Uiso 1 1 calc R . .
O15 O 0.19837(15) 0.62590(10) 0.50059(11) 0.0108(4) Uani 1 1 d . . .
H15E H 0.2408 0.5811 0.5237 0.013 Uiso 1 1 calc R . .
C1 C -0.0988(3) 0.45589(18) 0.29962(17) 0.0128(6) Uani 1 1 d . . .
C2 C -0.2024(3) 0.40920(18) 0.29822(16) 0.0152(6) Uani 1 1 d . . .
H2A H -0.2628 0.4161 0.3357 0.018 Uiso 1 1 calc R . .
C3 C -0.2172(3) 0.35239(19) 0.24163(17) 0.0176(6) Uani 1 1 d . . .
H3A H -0.2879 0.3221 0.2407 0.021 Uiso 1 1 calc R . .
C4 C -0.1251(3) 0.34062(17) 0.18548(16) 0.0109(6) Uani 1 1 d . . .
C5 C -0.0215(3) 0.38780(19) 0.18621(18) 0.0174(6) Uani 1 1 d . . .
C6 C -0.0101(3) 0.44526(19) 0.24366(18) 0.0179(7) Uani 1 1 d . . .
H6A H 0.0591 0.4770 0.2441 0.021 Uiso 1 1 calc R . .
C7 C -0.0859(3) 0.51945(16) 0.35918(17) 0.0126(6) Uani 1 1 d . . .
C8 C 0.1511(2) 0.77618(16) 0.37146(15) 0.0103(6) Uani 1 1 d . . .
C9 C 0.0771(3) 0.3793(2) 0.1258(2) 0.0264(8) Uani 1 1 d . . .
C10 C 0.6048(3) 0.54018(16) 0.18841(16) 0.0099(5) Uani 1 1 d . . .
C11 C 0.7180(3) 0.57826(17) 0.19900(16) 0.0124(6) Uani 1 1 d . . .
H11A H 0.7842 0.5664 0.1671 0.015 Uiso 1 1 calc R . .
C12 C 0.7299(3) 0.63308(16) 0.25701(17) 0.0133(6) Uani 1 1 d . . .
H12A H 0.8053 0.6571 0.2649 0.016 Uiso 1 1 calc R . .
C13 C 0.6315(2) 0.65317(17) 0.30402(16) 0.0101(5) Uani 1 1 d . . .
C14 C 0.5182(2) 0.61552(17) 0.29308(17) 0.0109(6) Uani 1 1 d . . .
C15 C 0.5069(3) 0.55935(17) 0.23543(17) 0.0130(6) Uani 1 1 d . . .
H15A H 0.4323 0.5342 0.2284 0.016 Uiso 1 1 calc R . .
C16 C -0.0913(3) 0.52109(16) 0.62684(16) 0.0107(6) Uani 1 1 d . . .
C17 C 0.1464(2) 0.78296(17) 0.63741(16) 0.0109(6) Uani 1 1 d . . .
C18 C 0.4099(3) 0.63192(17) 0.34453(18) 0.0146(6) Uani 1 1 d . . .

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 0.00594(13) 0.00757(14) 0.00763(14) 0.00044(12) -0.00041(12) 0.00003(10)
Zn2 0.00712(14) 0.00972(14) 0.00932(16) 0.00120(12) -0.00014(12) -0.00077(12)
Zn3 0.00955(15) 0.01575(16) 0.02269(18) -0.00997(14) 0.00343(14) -0.00247(13)
Zn4 0.00850(14) 0.00866(14) 0.00826(15) 0.00002(12) -0.00180(12) -0.00084(11)
O1 0.0190(11) 0.0231(12) 0.0234(12) -0.0110(10) 0.0016(9) -0.0111(9)
O1W 0.0100(9) 0.0199(10) 0.0232(12) 0.0013(9) -0.0008(9) -0.0028(8)
O2 0.0203(10) 0.0151(10) 0.0129(10) -0.0060(8) 0.0026(9) -0.0015(9)
O2W 0.081(2) 0.0285(16) 0.081(3) -0.0078(16) -0.013(2) 0.0126(15)
O3 0.0219(11) 0.0136(11) 0.0172(11) -0.0027(9) -0.0046(9) -0.0032(9)
O4 0.0158(10) 0.0129(10) 0.0178(11) 0.0043(8) -0.0073(9) -0.0037(8)
O5A 0.022(3) 0.036(4) 0.042(4) -0.026(4) 0.023(3) -0.022(3)
O5B 0.027(3) 0.028(3) 0.027(3) -0.0010(10) -0.0004(10) -0.0005(10)
O5C 0.019(4) 0.019(4) 0.019(4) 0.0000(10) 0.0004(10) 0.0001(10)
O6 0.0136(10) 0.0298(12) 0.0167(11) -0.0112(9) 0.0066(9) -0.0055(9)
O7 0.0163(11) 0.0243(12) 0.0204(12) 0.0109(9) -0.0054(9) -0.0060(9)
O8 0.0135(10) 0.0168(10) 0.0117(9) 0.0054(8) -0.0060(8) -0.0008(8)
O9 0.0178(11) 0.0142(10) 0.0138(10) -0.0042(9) 0.0038(8) -0.0042(9)
O10 0.0130(9) 0.0145(10) 0.0150(10) -0.0055(8) 0.0063(9) -0.0017(8)
O11 0.0090(10) 0.0622(18) 0.0251(12) -0.0201(12) 0.0038(9) -0.0047(11)
O12 0.0124(10) 0.0292(12) 0.0133(11) -0.0123(9) 0.0036(8) -0.0031(9)
O13 0.0074(8) 0.0103(8) 0.0077(9) -0.0007(8) 0.0015(8) 0.0012(7)
O15 0.0082(8) 0.0108(9) 0.0135(9) 0.0032(8) 0.0005(8) 0.0004(6)
C1 0.0140(14) 0.0146(14) 0.0099(14) -0.0020(11) 0.0005(11) -0.0007(11)
C2 0.0122(14) 0.0226(16) 0.0108(13) -0.0075(12) 0.0035(11) -0.0039(12)
C3 0.0150(14) 0.0214(15) 0.0165(15) -0.0049(13) 0.0078(12) -0.0084(13)
C4 0.0105(13) 0.0149(14) 0.0073(13) -0.0021(11) -0.0001(11) 0.0050(11)
C5 0.0113(14) 0.0226(16) 0.0182(15) -0.0077(13) 0.0022(11) 0.0004(12)
C6 0.0100(13) 0.0260(17) 0.0177(16) -0.0087(13) 0.0026(12) -0.0059(12)
C7 0.0123(14) 0.0125(14) 0.0131(14) -0.0003(11) -0.0039(11) 0.0003(11)
C8 0.0059(12) 0.0152(14) 0.0098(13) 0.0008(11) 0.0060(11) 0.0005(11)
C9 0.0152(15) 0.0301(18) 0.034(2) -0.0214(16) 0.0103(14) -0.0073(13)
C10 0.0115(13) 0.0095(13) 0.0088(13) -0.0028(11) -0.0034(11) 0.0002(11)
C11 0.0072(12) 0.0185(15) 0.0114(14) 0.0012(11) 0.0050(11) -0.0003(11)
C12 0.0116(13) 0.0147(14) 0.0135(14) -0.0012(11) -0.0010(11) -0.0058(11)
C13 0.0098(13) 0.0109(13) 0.0096(13) 0.0014(11) -0.0045(11) -0.0006(11)
C14 0.0057(12) 0.0129(14) 0.0140(14) 0.0008(11) -0.0002(11) -0.0002(10)
C15 0.0103(13) 0.0120(14) 0.0166(15) -0.0027(12) -0.0012(11) -0.0033(11)
C16 0.0137(14) 0.0096(13) 0.0088(13) -0.0016(11) 0.0011(11) 0.0000(11)
C17 0.0075(13) 0.0156(14) 0.0095(13) -0.0011(11) 0.0006(10) 0.0028(11)
C18 0.0098(13) 0.0184(15) 0.0156(15) -0.0014(12) 0.0005(11) -0.0018(11)

_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 O6 2.009(2) 2_565 ?
Zn1 O4 2.063(2) . ?
Zn1 O15 2.0677(17) . ?
Zn1 O12 2.088(2) . ?
Zn1 O13 2.1186(17) 3_566 ?
Zn1 O10 2.2784(19) . ?
Zn1 Zn4 3.1102(5) 3_566 ?
Zn2 O7 1.933(2) . ?
Zn2 O9 1.945(2) . ?
Zn2 O13 1.9493(18) . ?
Zn2 O15 1.9686(18) . ?
Zn3 O1 1.957(2) . ?
Zn3 O11 1.986(2) . ?
Zn3 O15 1.999(2) . ?
Zn3 O2W 2.085(3) . ?
Zn3 O3 2.114(2) . ?
Zn4 O1W 2.0134(19) . ?
Zn4 O2 2.0148(19) . ?
Zn4 O8 2.0270(19) . ?
Zn4 O13 2.0307(17) . ?
Zn4 O10 2.290(2) 3_466 ?
Zn4 O4 2.411(2) 3_466 ?
Zn4 Zn1 3.1102(5) 3_466 ?
O1 C7 1.264(4) . ?
O2 C7 1.255(4) . ?
O3 C8 1.254(4) . ?
O4 C8 1.259(3) . ?
O4 Zn4 2.411(2) 3_566 ?
O5A O5C 0.559(13) . ?
O5A O5B 0.995(15) . ?
O5A C9 1.241(6) . ?
O5B C9 1.411(14) . ?
O5B O5C 1.538(16) . ?
O5C C9 1.351(16) . ?
O6 C9 1.240(4) . ?
O6 Zn1 2.009(2) 2_564 ?
O7 C16 1.256(4) . ?
O8 C16 1.252(3) . ?
O9 C17 1.274(4) . ?
O10 C17 1.249(3) . ?
O10 Zn4 2.290(2) 3_566 ?
O11 C18 1.265(4) . ?
O12 C18 1.250(4) . ?
O13 Zn1 2.1186(17) 3_466 ?
O13 H13A 0.9800 . ?
O15 H15E 0.9800 . ?
C1 C6 1.378(4) . ?
C1 C2 1.385(4) . ?
C1 C7 1.502(4) . ?
C2 C3 1.386(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.409(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.390(4) . ?
C4 C8 1.503(4) 4_545 ?
C5 C6 1.400(4) . ?
C5 C9 1.504(4) . ?
C6 H6A 0.9300 . ?
C8 C4 1.503(4) 4 ?
C10 C15 1.380(4) . ?
C10 C11 1.410(4) . ?
C10 C16 1.498(4) 2_564 ?
C11 C12 1.376(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.388(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.408(4) . ?
C13 C17 1.496(4) 3_566 ?
C14 C15 1.387(4) . ?
C14 C18 1.503(4) . ?
C15 H15A 0.9300 . ?
C16 C10 1.498(4) 2_565 ?
C17 C13 1.496(4) 3_466 ?

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
O6 Zn1 O4 163.97(8) 2_565 . ?
O6 Zn1 O15 95.85(8) 2_565 . ?
O4 Zn1 O15 98.76(7) . . ?
O6 Zn1 O12 88.79(9) 2_565 . ?
O4 Zn1 O12 96.88(9) . . ?
O15 Zn1 O12 93.31(8) . . ?
O6 Zn1 O13 85.47(8) 2_565 3_566 ?
O4 Zn1 O13 78.93(7) . 3_566 ?
O15 Zn1 O13 168.95(7) . 3_566 ?
O12 Zn1 O13 97.69(8) . 3_566 ?
O6 Zn1 O10 94.68(8) 2_565 . ?
O4 Zn1 O10 77.77(8) . . ?
O15 Zn1 O10 94.19(7) . . ?
O12 Zn1 O10 171.37(8) . . ?
O13 Zn1 O10 74.76(7) 3_566 . ?
O6 Zn1 Zn4 113.93(7) 2_565 3_566 ?
O4 Zn1 Zn4 50.77(6) . 3_566 ?
O15 Zn1 Zn4 130.60(5) . 3_566 ?
O12 Zn1 Zn4 124.16(6) . 3_566 ?
O13 Zn1 Zn4 40.39(5) 3_566 3_566 ?
O10 Zn1 Zn4 47.25(5) . 3_566 ?
O7 Zn2 O9 100.58(9) . . ?
O7 Zn2 O13 112.65(8) . . ?
O9 Zn2 O13 115.07(8) . . ?
O7 Zn2 O15 110.15(8) . . ?
O9 Zn2 O15 114.56(8) . . ?
O13 Zn2 O15 104.07(8) . . ?
O1 Zn3 O11 122.40(9) . . ?
O1 Zn3 O15 122.48(8) . . ?
O11 Zn3 O15 114.97(8) . . ?
O1 Zn3 O2W 91.07(13) . . ?
O11 Zn3 O2W 89.00(14) . . ?
O15 Zn3 O2W 93.75(12) . . ?
O1 Zn3 O3 83.26(9) . . ?
O11 Zn3 O3 88.93(10) . . ?
O15 Zn3 O3 94.42(7) . . ?
O2W Zn3 O3 171.69(12) . . ?
O1W Zn4 O2 92.01(9) . . ?
O1W Zn4 O8 90.28(8) . . ?
O2 Zn4 O8 95.26(8) . . ?
O1W Zn4 O13 156.97(8) . . ?
O2 Zn4 O13 105.51(8) . . ?
O8 Zn4 O13 102.61(8) . . ?
O1W Zn4 O10 85.33(8) . 3_466 ?
O2 Zn4 O10 103.80(8) . 3_466 ?
O8 Zn4 O10 160.55(8) . 3_466 ?
O13 Zn4 O10 76.16(7) . 3_466 ?
O1W Zn4 O4 88.25(8) . 3_466 ?
O2 Zn4 O4 174.71(8) . 3_466 ?
O8 Zn4 O4 90.01(8) . 3_466 ?
O13 Zn4 O4 72.94(7) . 3_466 ?
O10 Zn4 O4 70.95(7) 3_466 3_466 ?
O1W Zn4 Zn1 114.45(6) . 3_466 ?
O2 Zn4 Zn1 134.25(6) . 3_466 ?
O8 Zn4 Zn1 119.76(6) . 3_466 ?
O13 Zn4 Zn1 42.53(5) . 3_466 ?
O10 Zn4 Zn1 46.94(5) 3_466 3_466 ?
O4 Zn4 Zn1 41.51(5) 3_466 3_466 ?
C7 O1 Zn3 147.9(2) . . ?
C7 O2 Zn4 133.91(19) . . ?
C8 O3 Zn3 129.24(19) . . ?
C8 O4 Zn1 130.15(19) . . ?
C8 O4 Zn4 139.82(19) . 3_566 ?
Zn1 O4 Zn4 87.72(7) . 3_566 ?
O5C O5A O5B 162(2) . . ?
O5C O5A C9 89(2) . . ?
O5B O5A C9 77.4(8) . . ?
O5A O5B C9 59.1(7) . . ?
O5A O5B O5C 6.4(8) . . ?
C9 O5B O5C 54.3(9) . . ?
O5A O5C C9 66.7(18) . . ?
O5A O5C O5B 11.4(15) . . ?
C9 O5C O5B 58.1(7) . . ?
C9 O6 Zn1 131.1(2) . 2_564 ?
C16 O7 Zn2 128.70(19) . . ?
C16 O8 Zn4 136.08(19) . . ?
C17 O9 Zn2 119.23(18) . . ?
C17 O10 Zn1 137.82(19) . . ?
C17 O10 Zn4 135.69(18) . 3_566 ?
Zn1 O10 Zn4 85.82(7) . 3_566 ?
C18 O11 Zn3 120.2(2) . . ?
C18 O12 Zn1 137.49(19) . . ?
Zn2 O13 Zn4 112.21(8) . . ?
Zn2 O13 Zn1 124.53(9) . 3_466 ?
Zn4 O13 Zn1 97.08(7) . 3_466 ?
Zn2 O13 H13A 107.3 . . ?
Zn4 O13 H13A 107.3 . . ?
Zn1 O13 H13A 107.3 3_466 . ?
Zn2 O15 Zn3 116.94(9) . . ?
Zn2 O15 Zn1 113.83(9) . . ?
Zn3 O15 Zn1 105.06(8) . . ?
Zn2 O15 H15E 106.8 . . ?
Zn3 O15 H15E 106.8 . . ?
Zn1 O15 H15E 106.8 . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 C7 120.4(3) . . ?
C2 C1 C7 120.5(3) . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 C8 125.9(3) . 4_545 ?
C3 C4 C8 114.7(2) . 4_545 ?
C4 C5 C6 119.1(3) . . ?
C4 C5 C9 121.3(3) . . ?
C6 C5 C9 119.5(3) . . ?
C1 C6 C5 121.6(3) . . ?
C1 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
O2 C7 O1 124.8(3) . . ?
O2 C7 C1 116.8(2) . . ?
O1 C7 C1 118.4(3) . . ?
O3 C8 O4 125.4(3) . . ?
O3 C8 C4 117.8(2) . 4 ?
O4 C8 C4 116.5(2) . 4 ?
O6 C9 O5A 123.6(4) . . ?
O6 C9 O5C 116.1(7) . . ?
O5A C9 O5C 24.5(6) . . ?
O6 C9 O5B 113.4(6) . . ?
O5A C9 O5B 43.5(6) . . ?
O5C C9 O5B 67.6(7) . . ?
O6 C9 C5 116.8(3) . . ?
O5A C9 C5 119.5(3) . . ?
O5C C9 C5 120.2(7) . . ?
O5B C9 C5 112.6(6) . . ?
C15 C10 C11 119.5(2) . . ?
C15 C10 C16 120.4(2) . 2_564 ?
C11 C10 C16 120.1(2) . 2_564 ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C14 119.3(3) . . ?
C12 C13 C17 119.3(2) . 3_566 ?
C14 C13 C17 121.3(2) . 3_566 ?
C15 C14 C13 119.4(3) . . ?
C15 C14 C18 118.8(2) . . ?
C13 C14 C18 121.8(3) . . ?
C10 C15 C14 121.1(3) . . ?
C10 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
O8 C16 O7 125.6(3) . . ?
O8 C16 C10 118.5(2) . 2_565 ?
O7 C16 C10 115.9(2) . 2_565 ?
O10 C17 O9 125.2(3) . . ?
O10 C17 C13 119.1(3) . 3_466 ?
O9 C17 C13 115.6(2) . 3_466 ?
O12 C18 O11 124.6(3) . . ?
O12 C18 C14 118.8(2) . . ?
O11 C18 C14 116.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.066