# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Susumu Kitagawa'
_publ_contact_author_address     
;
Department of Synthetic Chemistry and Biological Chemistry
Kyoto University, Graduate School of Engineering
Katsura, Nishikyo-ku
Kyoto
Kyoto
615-8510
JAPAN
;

_publ_contact_author_email       KITAGAWA@SBCHEM.KYOTO-U.AC.JP

_publ_section_title              
;
Coordination pillared layer-type compounds having pore
surface functionalization by anionic sulfonate groups
;
loop_
_publ_author_name
'Susumu Kitagawa'
'Sareeya Bureekaew'
'Satoshi Horike'

data_crystalclear
_database_code_depnum_ccdc_archive 'CCDC 663301'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H28 N3 O14 S Zn3'
_chemical_formula_weight         822.64

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'
S S 0.1246 0.1234 '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           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   23.1451(14)
_cell_length_b                   27.3976(16)
_cell_length_c                   10.5482(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6688.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(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          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3336
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_T_max  0.6602
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       w\
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61380
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5991
_reflns_number_gt                5750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       teXsan
_computing_cell_refinement       teXsan
_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^)+(0.1226P)^2^+51.4482P] 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         5991
_refine_ls_number_parameters     405
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2396
_refine_ls_wR_factor_gt          0.2361
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.169
_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 0.80428(3) 0.04145(3) 0.58679(8) 0.0222(3) Uani 1 1 d . . .
Zn2 Zn 0.73062(3) -0.04152(3) 0.43758(8) 0.0216(3) Uani 1 1 d . . .
Zn3 Zn 0.72913(4) 0.04411(3) 0.25709(8) 0.0234(3) Uani 1 1 d . . .
S1 S 1.09990(8) 0.06768(7) 0.7528(2) 0.0321(5) Uani 1 1 d . . .
O1 O 0.7918(2) -0.03793(17) 0.5680(5) 0.0234(10) Uani 1 1 d . . .
O2 O 0.7433(2) -0.03091(17) 0.2537(4) 0.0215(10) Uani 1 1 d . . .
O3 O 0.8602(2) -0.04253(17) 0.7903(5) 0.0253(11) Uani 1 1 d . . .
O4 O 1.1486(2) -0.03727(18) 1.0031(5) 0.0301(12) Uani 1 1 d . . .
O5 O 1.1688(2) -0.04066(17) 0.7974(5) 0.0277(11) Uani 1 1 d . . .
O6 O 0.8791(2) 0.02983(18) 0.6961(5) 0.0288(11) Uani 1 1 d . . .
O7 O 0.7388(2) 0.03840(16) 0.4521(5) 0.0221(10) Uani 1 1 d . . .
H1 H 0.704(3) 0.049(2) 0.495(7) 0.018(18) Uiso 1 1 d . . .
O8 O 0.8697(3) 0.0448(2) 0.4417(5) 0.0331(13) Uani 1 1 d D . .
H2 H 0.861(4) 0.044(3) 0.362(7) 0.04(3) Uiso 1 1 d D . .
H3 H 0.883(5) 0.014(3) 0.461(11) 0.07(3) Uiso 1 1 d D . .
C1 C 1.1353(3) -0.0334(3) 0.8881(7) 0.0267(16) Uani 1 1 d . . .
N1 N 0.7354(3) 0.1206(2) 0.2625(5) 0.0248(13) Uani 1 1 d . . .
N2 N 0.8068(3) 0.1196(2) 0.5957(6) 0.0262(13) Uani 1 1 d . . .
C2 C 0.9554(3) -0.0116(3) 0.8010(7) 0.0270(15) Uani 1 1 d . . .
C3 C 1.0529(3) 0.0193(3) 0.7962(7) 0.0248(15) Uani 1 1 d . . .
C4 C 0.8079(3) 0.2237(3) 0.5917(7) 0.0269(16) Uani 1 1 d . . .
N3 N 0.7281(3) -0.1201(2) 0.4285(6) 0.0274(14) Uani 1 1 d . . .
C5 C 1.0727(3) -0.0227(3) 0.8606(7) 0.0279(15) Uani 1 1 d . . .
C6 C 0.7366(3) 0.2232(3) 0.2705(7) 0.0312(17) Uani 1 1 d . . .
C7 C 0.7273(3) -0.2234(3) 0.4246(7) 0.0282(16) Uani 1 1 d . . .
C8 C 0.8927(3) -0.0075(3) 0.7590(7) 0.0244(15) Uani 1 1 d . . .
O9 O 1.0644(2) 0.1115(2) 0.7549(7) 0.0481(17) Uani 1 1 d . . .
C9 C 1.0319(3) -0.0563(3) 0.9018(8) 0.0303(16) Uani 1 1 d . . .
H4 H 1.0438 -0.0831 0.9507 0.036 Uiso 1 1 calc R . .
O10 O 1.1205(3) 0.0572(3) 0.6251(7) 0.0560(18) Uani 1 1 d . . .
C10 C 0.9948(3) 0.0235(3) 0.7660(7) 0.0278(16) Uani 1 1 d . . .
H5 H 0.9820 0.0510 0.7207 0.033 Uiso 1 1 calc R . .
O11 O 1.1457(3) 0.0684(2) 0.8456(7) 0.0510(17) Uani 1 1 d . . .
C11 C 0.7771(3) -0.1467(3) 0.4348(9) 0.0361(19) Uani 1 1 d . . .
H6 H 0.8124 -0.1299 0.4392 0.043 Uiso 1 1 calc R . .
C12 C 0.6878(4) 0.1460(3) 0.2811(11) 0.050(3) Uani 1 1 d . . .
H7 H 0.6529 0.1290 0.2917 0.060 Uiso 1 1 calc R . .
C13 C 0.9741(3) -0.0510(3) 0.8721(8) 0.0308(17) Uani 1 1 d . . .
H8 H 0.9473 -0.0743 0.9005 0.037 Uiso 1 1 calc R . .
C14 C 0.8564(3) 0.1453(3) 0.5880(9) 0.0361(19) Uani 1 1 d . . .
H9 H 0.8913 0.1279 0.5842 0.043 Uiso 1 1 calc R . .
C15 C 0.6795(4) -0.1452(3) 0.4182(8) 0.0369(18) Uani 1 1 d . . .
H10 H 0.6446 -0.1278 0.4120 0.044 Uiso 1 1 calc R . .
C16 C 0.6771(3) -0.1963(3) 0.4158(8) 0.0344(18) Uani 1 1 d . . .
H11 H 0.6413 -0.2122 0.4082 0.041 Uiso 1 1 calc R . .
C17 C 0.7565(3) 0.1965(3) 0.6005(8) 0.0328(17) Uani 1 1 d . . .
H12 H 0.7208 0.2127 0.6056 0.039 Uiso 1 1 calc R . .
C18 C 0.7785(4) -0.1969(3) 0.4351(9) 0.0373(19) Uani 1 1 d . . .
H13 H 0.8140 -0.2133 0.4425 0.045 Uiso 1 1 calc R . .
C19 C 0.7847(4) 0.1462(3) 0.2538(9) 0.042(2) Uani 1 1 d . . .
H14 H 0.8197 0.1290 0.2459 0.050 Uiso 1 1 calc R . .
C20 C 0.8589(4) 0.1957(3) 0.5853(9) 0.040(2) Uani 1 1 d . . .
H15 H 0.8949 0.2115 0.5791 0.048 Uiso 1 1 calc R . .
C21 C 0.7581(3) 0.1464(3) 0.6017(8) 0.0315(17) Uani 1 1 d . . .
H16 H 0.7228 0.1296 0.6071 0.038 Uiso 1 1 calc R . .
C22 C 0.6865(4) 0.1962(3) 0.2859(11) 0.049(2) Uani 1 1 d . . .
H17 H 0.6513 0.2123 0.2998 0.059 Uiso 1 1 calc R . .
C23 C 0.7865(4) 0.1964(3) 0.2559(9) 0.040(2) Uani 1 1 d . . .
H18 H 0.8221 0.2126 0.2473 0.048 Uiso 1 1 calc R . .
O12 O 0.4615(8) 0.2500 0.7139(18) 0.117(5) Uiso 1 2 d S . .
O13 O 0.0778(6) 0.1622(6) 0.5118(16) 0.149(5) Uiso 1 1 d . . .
H19 H 0.0792 0.1455 0.5773 0.224 Uiso 1 1 calc R . .
C24 C 0.0553(9) 0.1333(7) 0.4098(19) 0.116(6) Uiso 1 1 d . . .
H20 H 0.0559 0.1524 0.3313 0.139 Uiso 1 1 calc R . .
H21 H 0.0798 0.1045 0.3975 0.139 Uiso 1 1 calc R . .
C25 C -0.0024(11) 0.1181(9) 0.436(2) 0.152(8) Uiso 1 1 d . . .
H22 H -0.0157 0.1338 0.5135 0.229 Uiso 1 1 calc R . .
H23 H -0.0033 0.0830 0.4472 0.229 Uiso 1 1 calc R . .
H24 H -0.0273 0.1273 0.3665 0.229 Uiso 1 1 calc R . .
O14 O 0.4723(7) 0.1580(6) 0.6068(15) 0.151(5) Uiso 1 1 d . . .
O15 O 0.1212(11) 0.2500 0.870(3) 0.176(9) Uiso 1 2 d S . .

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 0.0223(5) 0.0189(4) 0.0253(5) 0.0008(3) -0.0003(3) -0.0016(3)
Zn2 0.0208(5) 0.0206(5) 0.0234(5) 0.0001(3) 0.0000(3) -0.0012(3)
Zn3 0.0273(5) 0.0185(4) 0.0244(5) 0.0001(3) -0.0016(3) -0.0011(3)
S1 0.0206(9) 0.0233(9) 0.0523(12) 0.0052(8) 0.0036(8) -0.0010(7)
O1 0.025(3) 0.023(2) 0.022(2) 0.0007(19) -0.003(2) 0.0004(19)
O2 0.022(2) 0.021(2) 0.022(2) 0.0027(19) -0.0015(19) 0.0020(19)
O3 0.020(2) 0.026(3) 0.029(3) 0.002(2) 0.002(2) -0.0044(19)
O4 0.029(3) 0.032(3) 0.029(3) 0.000(2) -0.003(2) -0.002(2)
O5 0.022(3) 0.027(3) 0.034(3) -0.002(2) 0.000(2) -0.001(2)
O6 0.024(3) 0.026(3) 0.036(3) 0.009(2) -0.005(2) -0.004(2)
O7 0.026(3) 0.019(2) 0.021(2) -0.0002(19) -0.001(2) -0.0029(19)
O8 0.035(3) 0.038(3) 0.026(3) -0.005(2) 0.006(2) -0.001(2)
C1 0.025(4) 0.024(3) 0.032(4) -0.001(3) 0.004(3) 0.000(3)
N1 0.029(3) 0.021(3) 0.024(3) 0.002(2) -0.004(2) 0.002(2)
N2 0.029(3) 0.021(3) 0.029(3) -0.001(3) 0.003(3) -0.003(2)
C2 0.025(4) 0.030(4) 0.026(4) -0.002(3) -0.001(3) 0.000(3)
C3 0.020(3) 0.028(4) 0.027(4) -0.004(3) 0.002(3) -0.002(3)
C4 0.032(4) 0.023(4) 0.026(4) 0.002(3) 0.002(3) -0.001(3)
N3 0.031(3) 0.020(3) 0.032(3) -0.002(2) -0.001(3) -0.003(2)
C5 0.025(4) 0.032(4) 0.027(4) -0.003(3) 0.003(3) 0.003(3)
C6 0.038(4) 0.025(4) 0.030(4) -0.002(3) -0.006(3) 0.002(3)
C7 0.032(4) 0.025(4) 0.027(4) -0.005(3) -0.001(3) -0.003(3)
C8 0.022(3) 0.028(4) 0.024(3) -0.009(3) 0.000(3) -0.003(3)
O9 0.033(3) 0.023(3) 0.088(5) 0.007(3) 0.008(3) 0.002(2)
C9 0.023(4) 0.031(4) 0.037(4) 0.008(3) -0.002(3) 0.004(3)
O10 0.060(4) 0.052(4) 0.056(4) 0.008(3) 0.028(3) -0.009(3)
C10 0.025(4) 0.027(4) 0.032(4) 0.010(3) 0.001(3) 0.001(3)
O11 0.030(3) 0.042(3) 0.081(5) 0.012(3) -0.019(3) -0.011(3)
C11 0.021(4) 0.025(4) 0.062(6) -0.002(4) -0.001(4) 0.000(3)
C12 0.027(4) 0.022(4) 0.100(8) -0.011(5) 0.007(5) 0.003(3)
C13 0.026(4) 0.030(4) 0.037(4) 0.007(3) 0.002(3) -0.008(3)
C14 0.021(4) 0.028(4) 0.060(5) -0.004(4) -0.004(4) 0.000(3)
C15 0.035(4) 0.029(4) 0.047(5) -0.005(4) -0.003(4) -0.001(3)
C16 0.030(4) 0.024(4) 0.049(5) -0.001(3) -0.003(4) -0.006(3)
C17 0.026(4) 0.024(4) 0.048(5) -0.001(3) 0.000(4) 0.007(3)
C18 0.031(4) 0.025(4) 0.056(5) 0.002(4) 0.002(4) 0.002(3)
C19 0.037(5) 0.023(4) 0.064(6) -0.008(4) 0.006(4) -0.003(3)
C20 0.026(4) 0.030(4) 0.064(6) 0.001(4) -0.001(4) -0.004(3)
C21 0.031(4) 0.022(4) 0.042(5) -0.001(3) 0.000(4) -0.005(3)
C22 0.035(5) 0.022(4) 0.091(8) -0.001(4) 0.016(5) 0.003(3)
C23 0.027(4) 0.026(4) 0.066(6) 0.005(4) 0.003(4) -0.004(3)

_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 O7 2.079(5) . ?
Zn1 O2 2.096(5) 2_655 ?
Zn1 O6 2.105(5) . ?
Zn1 N2 2.145(6) . ?
Zn1 O8 2.155(6) . ?
Zn1 O1 2.203(5) . ?
Zn1 Zn3 3.0530(11) 2_655 ?
Zn2 O1 1.977(5) . ?
Zn2 O2 1.983(5) . ?
Zn2 O4 2.001(5) 6_557 ?
Zn2 N3 2.155(6) . ?
Zn2 O7 2.203(5) . ?
Zn2 Zn3 3.0217(11) . ?
Zn3 O1 2.060(5) 2_654 ?
Zn3 O7 2.075(5) . ?
Zn3 O2 2.082(5) . ?
Zn3 O3 2.098(5) 2_654 ?
Zn3 N1 2.101(6) . ?
Zn3 O5 2.432(5) 5_756 ?
Zn3 Zn1 3.0530(11) 2_654 ?
S1 O11 1.442(6) . ?
S1 O9 1.455(6) . ?
S1 O10 1.457(7) . ?
S1 C3 1.775(7) . ?
O1 Zn3 2.060(5) 2_655 ?
O2 Zn1 2.096(5) 2_654 ?
O3 C8 1.263(9) . ?
O3 Zn3 2.098(5) 2_655 ?
O4 C1 1.257(10) . ?
O4 Zn2 2.001(5) 6_657 ?
O5 C1 1.247(9) . ?
O5 Zn3 2.432(5) 5_756 ?
O6 C8 1.260(9) . ?
C1 C5 1.508(10) . ?
N1 C12 1.319(10) . ?
N1 C19 1.342(10) . ?
N2 C21 1.346(10) . ?
N2 C14 1.348(10) . ?
C2 C10 1.375(10) . ?
C2 C13 1.383(11) . ?
C2 C8 1.521(10) . ?
C3 C10 1.388(10) . ?
C3 C5 1.411(11) . ?
C4 C17 1.407(11) . ?
C4 C20 1.407(11) . ?
C4 C4 1.443(14) 8_565 ?
N3 C15 1.324(10) . ?
N3 C11 1.350(10) . ?
C5 C9 1.388(11) . ?
C6 C23 1.377(12) . ?
C6 C22 1.384(12) . ?
C6 C6 1.469(15) 8_565 ?
C7 C16 1.381(11) . ?
C7 C18 1.396(11) . ?
C7 C7 1.456(15) 8 ?
C9 C13 1.382(10) . ?
C11 C18 1.374(11) . ?
C12 C22 1.375(12) . ?
C14 C20 1.383(11) . ?
C15 C16 1.402(11) . ?
C17 C21 1.372(11) . ?
C19 C23 1.377(12) . ?
O13 C24 1.43(2) . ?
C24 C25 1.43(3) . ?

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
O7 Zn1 O2 100.70(19) . 2_655 ?
O7 Zn1 O6 165.5(2) . . ?
O2 Zn1 O6 87.2(2) 2_655 . ?
O7 Zn1 N2 95.2(2) . . ?
O2 Zn1 N2 96.6(2) 2_655 . ?
O6 Zn1 N2 96.0(2) . . ?
O7 Zn1 O8 91.6(2) . . ?
O2 Zn1 O8 166.2(2) 2_655 . ?
O6 Zn1 O8 79.5(2) . . ?
N2 Zn1 O8 88.3(2) . . ?
O7 Zn1 O1 78.66(18) . . ?
O2 Zn1 O1 82.58(18) 2_655 . ?
O6 Zn1 O1 90.43(19) . . ?
N2 Zn1 O1 173.5(2) . . ?
O8 Zn1 O1 94.0(2) . . ?
O7 Zn1 Zn3 100.75(13) . 2_655 ?
O2 Zn1 Zn3 42.87(13) 2_655 2_655 ?
O6 Zn1 Zn3 76.71(13) . 2_655 ?
N2 Zn1 Zn3 138.41(17) . 2_655 ?
O8 Zn1 Zn3 128.95(16) . 2_655 ?
O1 Zn1 Zn3 42.41(13) . 2_655 ?
O1 Zn2 O2 124.6(2) . . ?
O1 Zn2 O4 117.3(2) . 6_557 ?
O2 Zn2 O4 115.9(2) . 6_557 ?
O1 Zn2 N3 95.7(2) . . ?
O2 Zn2 N3 96.1(2) . . ?
O4 Zn2 N3 92.6(2) 6_557 . ?
O1 Zn2 O7 80.83(19) . . ?
O2 Zn2 O7 84.82(19) . . ?
O4 Zn2 O7 90.1(2) 6_557 . ?
N3 Zn2 O7 176.3(2) . . ?
O1 Zn2 Zn3 114.07(14) . . ?
O2 Zn2 Zn3 43.25(14) . . ?
O4 Zn2 Zn3 98.10(15) 6_557 . ?
N3 Zn2 Zn3 138.34(17) . . ?
O7 Zn2 Zn3 43.37(13) . . ?
O1 Zn3 O7 168.3(2) 2_654 . ?
O1 Zn3 O2 86.50(18) 2_654 . ?
O7 Zn3 O2 85.74(18) . . ?
O1 Zn3 O3 85.9(2) 2_654 2_654 ?
O7 Zn3 O3 86.5(2) . 2_654 ?
O2 Zn3 O3 97.89(18) . 2_654 ?
O1 Zn3 N1 97.2(2) 2_654 . ?
O7 Zn3 N1 92.3(2) . . ?
O2 Zn3 N1 167.0(2) . . ?
O3 Zn3 N1 94.8(2) 2_654 . ?
O1 Zn3 O5 89.81(19) 2_654 5_756 ?
O7 Zn3 O5 97.28(19) . 5_756 ?
O2 Zn3 O5 78.75(18) . 5_756 ?
O3 Zn3 O5 174.70(19) 2_654 5_756 ?
N1 Zn3 O5 88.7(2) . 5_756 ?
O1 Zn3 Zn2 123.29(13) 2_654 . ?
O7 Zn3 Zn2 46.81(13) . . ?
O2 Zn3 Zn2 40.75(13) . . ?
O3 Zn3 Zn2 83.68(14) 2_654 . ?
N1 Zn3 Zn2 139.15(16) . . ?
O5 Zn3 Zn2 96.18(12) 5_756 . ?
O1 Zn3 Zn1 46.16(13) 2_654 2_654 ?
O7 Zn3 Zn1 123.54(13) . 2_654 ?
O2 Zn3 Zn1 43.23(13) . 2_654 ?
O3 Zn3 Zn1 80.37(14) 2_654 2_654 ?
N1 Zn3 Zn1 143.06(16) . 2_654 ?
O5 Zn3 Zn1 94.42(12) 5_756 2_654 ?
Zn2 Zn3 Zn1 77.13(3) . 2_654 ?
O11 S1 O9 113.2(4) . . ?
O11 S1 O10 112.9(4) . . ?
O9 S1 O10 111.2(4) . . ?
O11 S1 C3 106.5(4) . . ?
O9 S1 C3 105.4(3) . . ?
O10 S1 C3 107.0(4) . . ?
Zn2 O1 Zn3 120.1(3) . 2_655 ?
Zn2 O1 Zn1 101.9(2) . . ?
Zn3 O1 Zn1 91.43(18) 2_655 . ?
Zn2 O2 Zn3 96.0(2) . . ?
Zn2 O2 Zn1 136.4(3) . 2_654 ?
Zn3 O2 Zn1 93.91(19) . 2_654 ?
C8 O3 Zn3 124.0(5) . 2_655 ?
C1 O4 Zn2 122.6(5) . 6_657 ?
C1 O5 Zn3 142.3(5) . 5_756 ?
C8 O6 Zn1 128.1(4) . . ?
Zn3 O7 Zn1 138.8(3) . . ?
Zn3 O7 Zn2 89.82(18) . . ?
Zn1 O7 Zn2 98.6(2) . . ?
O5 C1 O4 125.1(7) . . ?
O5 C1 C5 118.8(7) . . ?
O4 C1 C5 116.0(6) . . ?
C12 N1 C19 116.5(7) . . ?
C12 N1 Zn3 118.2(5) . . ?
C19 N1 Zn3 125.3(5) . . ?
C21 N2 C14 115.5(6) . . ?
C21 N2 Zn1 121.6(5) . . ?
C14 N2 Zn1 122.8(5) . . ?
C10 C2 C13 118.9(7) . . ?
C10 C2 C8 120.2(7) . . ?
C13 C2 C8 120.9(7) . . ?
C10 C3 C5 119.5(7) . . ?
C10 C3 S1 118.2(6) . . ?
C5 C3 S1 122.3(5) . . ?
C17 C4 C20 115.1(7) . . ?
C17 C4 C4 122.0(4) . 8_565 ?
C20 C4 C4 122.9(4) . 8_565 ?
C15 N3 C11 115.9(7) . . ?
C15 N3 Zn2 123.1(5) . . ?
C11 N3 Zn2 121.0(5) . . ?
C9 C5 C3 118.1(7) . . ?
C9 C5 C1 117.6(7) . . ?
C3 C5 C1 124.3(7) . . ?
C23 C6 C22 115.4(7) . . ?
C23 C6 C6 122.2(5) . 8_565 ?
C22 C6 C6 122.4(5) . 8_565 ?
C16 C7 C18 116.0(7) . . ?
C16 C7 C7 122.5(4) . 8 ?
C18 C7 C7 121.4(5) . 8 ?
O6 C8 O3 127.2(6) . . ?
O6 C8 C2 116.8(6) . . ?
O3 C8 C2 115.9(6) . . ?
C13 C9 C5 121.2(7) . . ?
C2 C10 C3 121.5(7) . . ?
N3 C11 C18 124.1(7) . . ?
N1 C12 C22 123.4(8) . . ?
C9 C13 C2 120.5(7) . . ?
N2 C14 C20 124.0(7) . . ?
N3 C15 C16 123.6(8) . . ?
C7 C16 C15 120.3(7) . . ?
C21 C17 C4 120.5(7) . . ?
C11 C18 C7 120.0(8) . . ?
N1 C19 C23 123.0(8) . . ?
C14 C20 C4 120.5(7) . . ?
N2 C21 C17 124.6(7) . . ?
C12 C22 C6 120.9(8) . . ?
C6 C23 C19 120.7(8) . . ?
C25 C24 O13 110.7(18) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.813
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.183