# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Yuan-Gen Yao'
_publ_contact_author_email       YYG@FJIRSM.AC.CN

_publ_section_title              
;
Organically Templated Metal-Organic Framework with
2-fold Interpenetrated {33.59.63}-lcy Net
;
_publ_contact_author_address     
;
The State Key Laboratory of Structural Chemistry,
Fujian Institute of Research on the Structure of Matter,
the Chinese Academy of Sciences,
Fuzhou, Fujian 350002,
P. R. China
;
_publ_contact_author_fax         86-591-83714946
_publ_contact_author_phone       86-591-83711523
loop_
_publ_author_name
'Yuan-Gen Yao.'
'Xin-Yi Cao.'
'Zhao-Ji Li.'
'Ye-Yan Qin.'
'Jian Zhang.'
;
Lei Zhang
;

# Attachment '662784.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 662784'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 N10 O12 Zn4'
_chemical_formula_weight         1210.38

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           Cubic
_symmetry_space_group_name_H-M   Pa-3

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

_cell_length_a                   22.4395(2)
_cell_length_b                   22.4395(2)
_cell_length_c                   22.4395(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11298.99(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7597
_cell_measurement_theta_min      2.0283
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.5000
_exptl_crystal_size_min          0.4000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4912
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_T_max  0.498
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84606
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0092
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4328
_reflns_number_gt                4035
_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^)+(0.0921P)^2^+11.2435P] 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_number_reflns         4328
_refine_ls_number_parameters     223
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.005

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 0.137251(11) 0.637251(11) 0.862749(11) 0.02173(14) Uani 1 3 d S . .
Zn2 Zn 0.191955(12) 0.552149(12) 0.739843(12) 0.02872(12) Uani 1 1 d . . .
O1 O -0.10388(11) 0.33663(12) 0.76188(12) 0.0613(7) Uani 1 1 d . . .
O2 O -0.01263(10) 0.32861(9) 0.72772(9) 0.0453(5) Uani 1 1 d . . .
O3 O 0.13093(8) 0.49354(9) 0.76504(9) 0.0409(5) Uani 1 1 d . . .
O4 O 0.11652(8) 0.55007(7) 0.84514(8) 0.0342(4) Uani 1 1 d . . .
N1 N 0.27528(9) 0.63646(9) 0.87776(10) 0.0327(4) Uani 1 1 d . . .
N2 N 0.23042(8) 0.61759(9) 0.84404(9) 0.0279(4) Uani 1 1 d . . .
N3 N 0.24935(9) 0.57922(10) 0.80307(9) 0.0315(4) Uani 1 1 d . . .
N4 N 0.2900(4) 0.7900(4) 0.7100(4) 0.131(4) Uani 1 3 d SD . .
H4A H 0.3112 0.8112 0.6888 0.157 Uiso 1 3 d SR . .
C1 C 0.32576(11) 0.60926(13) 0.85788(13) 0.0377(6) Uani 1 1 d . . .
C2 C 0.30934(11) 0.57295(12) 0.81025(13) 0.0365(5) Uani 1 1 d . . .
C3 C 0.35157(14) 0.53834(17) 0.77923(17) 0.0531(8) Uani 1 1 d . . .
H3A H 0.3408 0.5136 0.7478 0.064 Uiso 1 1 calc R . .
C4 C 0.40922(15) 0.5432(2) 0.7980(2) 0.0675(11) Uani 1 1 d . . .
H4C H 0.4385 0.5215 0.7783 0.081 Uiso 1 1 calc R . .
C5 C 0.42602(14) 0.5798(2) 0.8460(2) 0.0711(12) Uani 1 1 d . . .
H5A H 0.4659 0.5812 0.8572 0.085 Uiso 1 1 calc R . .
C6 C 0.38540(13) 0.61343(17) 0.87677(18) 0.0579(9) Uani 1 1 d . . .
H6A H 0.3966 0.6377 0.9084 0.069 Uiso 1 1 calc R . .
C7 C 0.04009(10) 0.48337(10) 0.81764(10) 0.0274(4) Uani 1 1 d . . .
C8 C 0.02334(11) 0.43262(10) 0.78605(10) 0.0294(5) Uani 1 1 d . . .
H8A H 0.0505 0.4140 0.7609 0.035 Uiso 1 1 calc R . .
C9 C -0.03389(11) 0.40969(11) 0.79198(11) 0.0306(5) Uani 1 1 d . . .
C10 C -0.07467(11) 0.43773(12) 0.82917(13) 0.0366(5) Uani 1 1 d . . .
H10A H -0.1132 0.4228 0.8326 0.044 Uiso 1 1 calc R . .
C11 C -0.05800(12) 0.48791(13) 0.86110(14) 0.0415(6) Uani 1 1 d . . .
H11A H -0.0852 0.5065 0.8862 0.050 Uiso 1 1 calc R . .
C12 C -0.00066(12) 0.51048(11) 0.85554(12) 0.0363(5) Uani 1 1 d . . .
H12A H 0.0105 0.5439 0.8773 0.044 Uiso 1 1 calc R . .
C13 C 0.10017(10) 0.51091(10) 0.80919(11) 0.0288(4) Uani 1 1 d . . .
C14 C -0.05254(13) 0.35482(12) 0.75874(12) 0.0376(6) Uani 1 1 d . . .
C16 C 0.2656(9) 0.8754(6) 0.7858(8) 0.299(12) Uani 1 1 d D . .
C15 C 0.2635(11) 0.8145(8) 0.7704(8) 0.330(12) Uani 1 1 d 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 0.02173(14) 0.02173(14) 0.02173(14) -0.00307(8) -0.00307(8) 0.00307(8)
Zn2 0.02717(16) 0.03185(17) 0.02714(17) -0.00983(10) 0.00258(9) 0.00297(10)
O1 0.0462(12) 0.0636(15) 0.0741(16) -0.0226(13) -0.0033(11) -0.0257(11)
O2 0.0512(11) 0.0356(10) 0.0490(11) -0.0165(9) -0.0002(9) -0.0147(9)
O3 0.0346(9) 0.0398(10) 0.0484(11) -0.0151(8) 0.0102(8) -0.0080(8)
O4 0.0377(9) 0.0264(8) 0.0384(9) -0.0069(7) -0.0065(7) -0.0062(7)
N1 0.0237(9) 0.0351(11) 0.0392(11) -0.0094(8) -0.0055(8) 0.0008(8)
N2 0.0228(9) 0.0313(9) 0.0296(9) -0.0075(8) -0.0026(7) 0.0003(7)
N3 0.0255(9) 0.0364(11) 0.0325(10) -0.0098(8) 0.0015(8) 0.0046(8)
N4 0.131(4) 0.131(4) 0.131(4) -0.027(5) -0.027(5) 0.027(5)
C1 0.0233(11) 0.0431(14) 0.0467(14) -0.0095(11) -0.0043(10) 0.0035(10)
C2 0.0260(11) 0.0406(13) 0.0428(14) -0.0089(11) -0.0005(10) 0.0042(10)
C3 0.0350(14) 0.0629(19) 0.0614(19) -0.0244(16) 0.0031(13) 0.0108(13)
C4 0.0320(15) 0.084(3) 0.086(3) -0.028(2) 0.0055(16) 0.0182(16)
C5 0.0256(14) 0.088(3) 0.100(3) -0.027(2) -0.0111(16) 0.0099(16)
C6 0.0273(13) 0.070(2) 0.076(2) -0.0269(18) -0.0126(14) 0.0048(13)
C7 0.0290(10) 0.0243(10) 0.0288(10) -0.0048(8) -0.0008(8) -0.0009(8)
C8 0.0336(11) 0.0253(10) 0.0292(11) -0.0067(8) -0.0011(9) 0.0000(9)
C9 0.0345(12) 0.0277(11) 0.0294(11) -0.0013(9) -0.0076(9) -0.0038(9)
C10 0.0271(11) 0.0386(13) 0.0442(14) -0.0010(11) -0.0012(10) -0.0027(10)
C11 0.0335(13) 0.0411(14) 0.0499(16) -0.0104(12) 0.0090(11) 0.0040(11)
C12 0.0371(13) 0.0302(12) 0.0415(13) -0.0140(10) 0.0039(10) -0.0008(10)
C13 0.0298(11) 0.0251(10) 0.0315(11) -0.0035(8) -0.0029(8) -0.0003(8)
C14 0.0479(15) 0.0311(12) 0.0339(13) -0.0023(10) -0.0088(11) -0.0103(10)
C16 0.44(3) 0.137(9) 0.31(2) -0.064(12) 0.22(2) -0.084(14)
C15 0.44(3) 0.27(2) 0.28(2) -0.081(18) 0.10(2) 0.07(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 O4 2.0492(17) 11_466 ?
Zn1 O4 2.0492(17) . ?
Zn1 O4 2.0492(16) 8_656 ?
Zn1 N2 2.1775(19) 11_466 ?
Zn1 N2 2.1775(19) 8_656 ?
Zn1 N2 2.1775(19) . ?
Zn2 O2 1.9468(18) 6_456 ?
Zn2 O3 1.9810(19) . ?
Zn2 N3 2.010(2) . ?
Zn2 N1 2.035(2) 11_466 ?
Zn2 C14 2.600(3) 6_456 ?
O1 C14 1.224(4) . ?
O2 C14 1.278(4) . ?
O2 Zn2 1.9468(18) 12_565 ?
O3 C13 1.269(3) . ?
O4 C13 1.248(3) . ?
N1 N2 1.329(3) . ?
N1 C1 1.362(3) . ?
N1 Zn2 2.035(2) 8_656 ?
N2 N3 1.329(3) . ?
N3 C2 1.363(3) . ?
N4 C15 1.579(13) 8_656 ?
N4 C15 1.579(13) . ?
N4 C15 1.579(13) 11_466 ?
N4 H4A 0.8250 . ?
C1 C2 1.393(4) . ?
C1 C6 1.407(4) . ?
C2 C3 1.409(4) . ?
C3 C4 1.365(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.406(6) . ?
C4 H4C 0.9300 . ?
C5 C6 1.370(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.389(3) . ?
C7 C8 1.393(3) . ?
C7 C13 1.495(3) . ?
C8 C9 1.390(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.389(4) . ?
C9 C14 1.499(3) . ?
C10 C11 1.386(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.388(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 Zn2 2.600(3) 12_565 ?
C16 C15 1.411(14) . ?

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 O4 90.64(8) 11_466 . ?
O4 Zn1 O4 90.64(8) 11_466 8_656 ?
O4 Zn1 O4 90.64(8) . 8_656 ?
O4 Zn1 N2 89.28(7) 11_466 11_466 ?
O4 Zn1 N2 87.30(8) . 11_466 ?
O4 Zn1 N2 177.93(8) 8_656 11_466 ?
O4 Zn1 N2 87.30(8) 11_466 8_656 ?
O4 Zn1 N2 177.93(8) . 8_656 ?
O4 Zn1 N2 89.28(7) 8_656 8_656 ?
N2 Zn1 N2 92.78(8) 11_466 8_656 ?
O4 Zn1 N2 177.93(8) 11_466 . ?
O4 Zn1 N2 89.28(7) . . ?
O4 Zn1 N2 87.30(8) 8_656 . ?
N2 Zn1 N2 92.78(8) 11_466 . ?
N2 Zn1 N2 92.78(8) 8_656 . ?
O2 Zn2 O3 101.99(8) 6_456 . ?
O2 Zn2 N3 115.49(9) 6_456 . ?
O3 Zn2 N3 116.24(9) . . ?
O2 Zn2 N1 118.22(9) 6_456 11_466 ?
O3 Zn2 N1 97.91(9) . 11_466 ?
N3 Zn2 N1 106.04(9) . 11_466 ?
O2 Zn2 C14 28.26(9) 6_456 6_456 ?
O3 Zn2 C14 129.34(8) . 6_456 ?
N3 Zn2 C14 101.91(9) . 6_456 ?
N1 Zn2 C14 102.36(9) 11_466 6_456 ?
C14 O2 Zn2 105.58(17) . 12_565 ?
C13 O3 Zn2 113.27(16) . . ?
C13 O4 Zn1 149.72(18) . . ?
N2 N1 C1 107.5(2) . . ?
N2 N1 Zn2 120.59(15) . 8_656 ?
C1 N1 Zn2 131.78(17) . 8_656 ?
N1 N2 N3 110.98(19) . . ?
N1 N2 Zn1 123.58(15) . . ?
N3 N2 Zn1 124.85(15) . . ?
N2 N3 C2 107.5(2) . . ?
N2 N3 Zn2 118.62(15) . . ?
C2 N3 Zn2 133.25(17) . . ?
C15 N4 C15 96.2(12) 8_656 . ?
C15 N4 C15 96.2(12) 8_656 11_466 ?
C15 N4 C15 96.2(12) . 11_466 ?
C15 N4 H4A 120.8 8_656 . ?
C15 N4 H4A 120.8 . . ?
C15 N4 H4A 120.8 11_466 . ?
N1 C1 C2 107.1(2) . . ?
N1 C1 C6 131.5(3) . . ?
C2 C1 C6 121.4(3) . . ?
N3 C2 C1 107.0(2) . . ?
N3 C2 C3 131.5(3) . . ?
C1 C2 C3 121.6(3) . . ?
C4 C3 C2 116.2(3) . . ?
C4 C3 H3A 121.9 . . ?
C2 C3 H3A 121.9 . . ?
C3 C4 C5 122.5(3) . . ?
C3 C4 H4C 118.7 . . ?
C5 C4 H4C 118.7 . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C1 116.4(3) . . ?
C5 C6 H6A 121.8 . . ?
C1 C6 H6A 121.8 . . ?
C12 C7 C8 119.5(2) . . ?
C12 C7 C13 119.4(2) . . ?
C8 C7 C13 121.1(2) . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 C14 119.1(2) . . ?
C8 C9 C14 121.0(2) . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 120.4(2) . . ?
C11 C12 H12A 119.8 . . ?
C7 C12 H12A 119.8 . . ?
O4 C13 O3 124.1(2) . . ?
O4 C13 C7 118.3(2) . . ?
O3 C13 C7 117.6(2) . . ?
O1 C14 O2 122.5(3) . . ?
O1 C14 C9 120.5(3) . . ?
O2 C14 C9 117.0(2) . . ?
O1 C14 Zn2 76.34(17) . 12_565 ?
O2 C14 Zn2 46.17(12) . 12_565 ?
C9 C14 Zn2 163.1(2) . 12_565 ?
C16 C15 N4 122.4(15) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.099


# Attachment '1-LT.cif'

data_1-LT1
_database_code_depnum_ccdc_archive 'CCDC 676608'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 N10 O12 Zn4'
_chemical_formula_weight         1210.38

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           Cubic
_symmetry_space_group_name_H-M   Pa-3

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

_cell_length_a                   22.3381(13)
_cell_length_b                   22.3381(13)
_cell_length_c                   22.3381(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11146.5(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(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          .20
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4912
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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            50180
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.46
_reflns_number_total             4179
_reflns_number_gt                3980
_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^)+(0.0802P)^2^+21.5267P] 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_number_reflns         4179
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.013
_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 0.139352(14) 0.639352(14) 0.860648(14) 0.01394(16) Uani 1 3 d S . .
Zn2 Zn 0.194630(14) 0.552075(15) 0.740027(15) 0.01763(14) Uani 1 1 d . . .
O1 O -0.10598(11) 0.33893(12) 0.76540(12) 0.0329(6) Uani 1 1 d . . .
O2 O -0.01316(10) 0.32806(10) 0.73252(10) 0.0263(5) Uani 1 1 d . . .
O3 O 0.13321(10) 0.49252(10) 0.76462(10) 0.0233(5) Uani 1 1 d . . .
O4 O 0.12018(9) 0.55074(9) 0.84449(9) 0.0194(4) Uani 1 1 d . . .
N1 N 0.27723(11) 0.63900(11) 0.87817(12) 0.0197(5) Uani 1 1 d . . .
N2 N 0.23258(10) 0.61958(11) 0.84393(11) 0.0178(5) Uani 1 1 d . . .
N3 N 0.25218(11) 0.58118(11) 0.80261(11) 0.0191(5) Uani 1 1 d . . .
N4 N 0.3008(6) 0.8008(6) 0.6992(6) 0.163(7) Uani 1 3 d S . .
C1 C 0.32864(13) 0.61245(14) 0.85807(14) 0.0221(6) Uani 1 1 d . . .
C2 C 0.31269(13) 0.57563(14) 0.80985(14) 0.0210(6) Uani 1 1 d . . .
C3 C 0.35580(14) 0.54204(16) 0.77827(16) 0.0277(7) Uani 1 1 d . . .
H3A H 0.3454 0.5175 0.7463 0.033 Uiso 1 1 calc R . .
C4 C 0.41393(15) 0.54745(17) 0.79734(17) 0.0328(8) Uani 1 1 d . . .
H4C H 0.4437 0.5262 0.7774 0.039 Uiso 1 1 calc R . .
C5 C 0.43020(15) 0.58420(17) 0.84633(19) 0.0351(8) Uani 1 1 d . . .
H5A H 0.4702 0.5862 0.8578 0.042 Uiso 1 1 calc R . .
C6 C 0.38821(14) 0.61721(16) 0.87747(17) 0.0294(7) Uani 1 1 d . . .
H6A H 0.3989 0.6414 0.9097 0.035 Uiso 1 1 calc R . .
C7 C 0.04183(13) 0.48481(13) 0.81825(12) 0.0177(5) Uani 1 1 d . . .
C8 C 0.02401(13) 0.43365(13) 0.78727(12) 0.0186(5) Uani 1 1 d . . .
H8A H 0.0508 0.4142 0.7621 0.022 Uiso 1 1 calc R . .
C9 C -0.03404(13) 0.41170(13) 0.79411(12) 0.0187(5) Uani 1 1 d . . .
C10 C -0.07452(13) 0.44189(13) 0.83102(14) 0.0209(6) Uani 1 1 d . . .
H10A H -0.1136 0.4280 0.8347 0.025 Uiso 1 1 calc R . .
C11 C -0.05653(14) 0.49248(14) 0.86224(14) 0.0237(6) Uani 1 1 d . . .
H11A H -0.0834 0.5122 0.8872 0.028 Uiso 1 1 calc R . .
C12 C 0.00161(14) 0.51364(13) 0.85612(13) 0.0208(6) Uani 1 1 d . . .
H12A H 0.0137 0.5473 0.8774 0.025 Uiso 1 1 calc R . .
C13 C 0.10269(12) 0.51122(12) 0.80907(12) 0.0172(5) Uani 1 1 d . . .
C14 C -0.05391(14) 0.35623(14) 0.76238(13) 0.0223(6) Uani 1 1 d . . .
C15A C 0.2956(9) 0.8622(9) 0.7281(10) 0.107(5) Uiso 0.50 1 d P . .
C16B C 0.2558(8) 0.8732(8) 0.7818(8) 0.064(4) Uiso 0.33 1 d P . .
C16C C 0.2633(7) 0.8024(7) 0.7937(7) 0.050(3) Uiso 0.33 1 d P . .
C16A C 0.2220(8) 0.8961(8) 0.7347(8) 0.066(4) Uiso 0.33 1 d P . .
C15B C 0.3122(12) 0.8537(12) 0.7843(13) 0.145(8) Uiso 0.50 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 0.01394(16) 0.01394(16) 0.01394(16) -0.00192(11) -0.00192(11) 0.00192(11)
Zn2 0.01587(19) 0.0193(2) 0.0177(2) -0.00576(11) 0.00134(11) 0.00139(11)
O1 0.0232(11) 0.0386(14) 0.0368(13) -0.0100(11) -0.0005(10) -0.0111(10)
O2 0.0265(11) 0.0231(11) 0.0295(11) -0.0107(9) 0.0006(9) -0.0077(9)
O3 0.0200(10) 0.0244(11) 0.0256(11) -0.0080(8) 0.0043(8) -0.0032(8)
O4 0.0213(10) 0.0160(9) 0.0208(10) -0.0025(7) -0.0040(8) -0.0006(7)
N1 0.0146(11) 0.0203(12) 0.0242(12) -0.0031(9) -0.0039(9) 0.0009(9)
N2 0.0154(11) 0.0192(11) 0.0187(11) -0.0043(9) -0.0013(9) 0.0007(9)
N3 0.0163(11) 0.0203(12) 0.0208(11) -0.0059(9) 0.0008(9) 0.0027(9)
N4 0.163(7) 0.163(7) 0.163(7) -0.028(9) -0.028(9) 0.028(9)
C1 0.0182(14) 0.0220(14) 0.0260(15) -0.0032(11) -0.0017(11) 0.0022(11)
C2 0.0174(13) 0.0223(14) 0.0234(14) -0.0024(11) -0.0002(10) 0.0020(11)
C3 0.0200(14) 0.0319(16) 0.0313(17) -0.0075(13) 0.0020(12) 0.0047(12)
C4 0.0203(15) 0.0369(18) 0.0413(19) -0.0071(15) 0.0039(13) 0.0090(13)
C5 0.0155(14) 0.0404(19) 0.049(2) -0.0062(16) -0.0037(14) 0.0019(13)
C6 0.0190(14) 0.0312(17) 0.0379(18) -0.0071(14) -0.0046(13) 0.0007(12)
C7 0.0197(13) 0.0170(12) 0.0166(12) -0.0010(10) -0.0023(10) 0.0008(10)
C8 0.0211(13) 0.0180(12) 0.0167(12) -0.0024(10) -0.0016(10) -0.0003(10)
C9 0.0213(13) 0.0183(13) 0.0164(12) 0.0011(10) -0.0046(10) 0.0002(11)
C10 0.0152(12) 0.0225(14) 0.0251(14) 0.0018(11) -0.0004(11) -0.0001(10)
C11 0.0224(14) 0.0220(14) 0.0269(15) -0.0024(11) 0.0026(11) 0.0048(11)
C12 0.0236(14) 0.0174(13) 0.0213(13) -0.0045(10) -0.0004(11) 0.0017(11)
C13 0.0180(12) 0.0152(12) 0.0184(12) -0.0012(9) -0.0040(10) 0.0007(10)
C14 0.0253(15) 0.0226(14) 0.0189(13) -0.0002(11) -0.0053(11) -0.0054(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 O4 2.057(2) 8_656 ?
Zn1 O4 2.057(2) . ?
Zn1 O4 2.057(2) 11_466 ?
Zn1 N2 2.161(2) 8_656 ?
Zn1 N2 2.161(2) . ?
Zn1 N2 2.161(2) 11_466 ?
Zn2 O2 1.946(2) 6_456 ?
Zn2 O3 1.989(2) . ?
Zn2 N3 2.007(3) . ?
Zn2 N1 2.030(3) 11_466 ?
O1 C14 1.228(4) . ?
O2 C14 1.292(4) . ?
O2 Zn2 1.946(2) 12_565 ?
O3 C13 1.275(4) . ?
O4 C13 1.248(3) . ?
N1 N2 1.330(3) . ?
N1 C1 1.368(4) . ?
N1 Zn2 2.030(3) 8_656 ?
N2 N3 1.334(3) . ?
N3 C2 1.367(4) . ?
N4 C15A 1.52(2) . ?
N4 C15A 1.52(2) 11_466 ?
N4 C15A 1.52(2) 8_656 ?
C1 C2 1.401(4) . ?
C1 C6 1.403(4) . ?
C2 C3 1.410(4) . ?
C3 C4 1.372(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.415(5) . ?
C4 H4C 0.9300 . ?
C5 C6 1.381(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.392(4) . ?
C7 C8 1.394(4) . ?
C7 C13 1.496(4) . ?
C8 C9 1.395(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.397(4) . ?
C9 C14 1.495(4) . ?
C10 C11 1.387(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.389(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C15A C15B 1.32(3) . ?
C15A C16B 1.51(3) . ?
C15A C16A 1.82(3) . ?
C16B C15B 1.34(3) . ?
C16B C16A 1.39(3) . ?
C16B C16C 1.61(2) . ?
C16C C15B 1.60(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
O4 Zn1 O4 90.29(9) 8_656 . ?
O4 Zn1 O4 90.29(9) 8_656 11_466 ?
O4 Zn1 O4 90.29(9) . 11_466 ?
O4 Zn1 N2 88.49(9) 8_656 8_656 ?
O4 Zn1 N2 177.38(9) . 8_656 ?
O4 Zn1 N2 87.40(9) 11_466 8_656 ?
O4 Zn1 N2 87.40(9) 8_656 . ?
O4 Zn1 N2 88.49(9) . . ?
O4 Zn1 N2 177.38(9) 11_466 . ?
N2 Zn1 N2 93.76(9) 8_656 . ?
O4 Zn1 N2 177.38(9) 8_656 11_466 ?
O4 Zn1 N2 87.40(9) . 11_466 ?
O4 Zn1 N2 88.49(9) 11_466 11_466 ?
N2 Zn1 N2 93.76(9) 8_656 11_466 ?
N2 Zn1 N2 93.76(9) . 11_466 ?
O2 Zn2 O3 102.54(9) 6_456 . ?
O2 Zn2 N3 114.23(10) 6_456 . ?
O3 Zn2 N3 117.79(10) . . ?
O2 Zn2 N1 117.44(10) 6_456 11_466 ?
O3 Zn2 N1 98.26(10) . 11_466 ?
N3 Zn2 N1 106.01(10) . 11_466 ?
C14 O2 Zn2 106.89(19) . 12_565 ?
C13 O3 Zn2 111.40(18) . . ?
C13 O4 Zn1 149.0(2) . . ?
N2 N1 C1 107.4(2) . . ?
N2 N1 Zn2 119.92(18) . 8_656 ?
C1 N1 Zn2 132.6(2) . 8_656 ?
N1 N2 N3 111.2(2) . . ?
N1 N2 Zn1 123.83(18) . . ?
N3 N2 Zn1 124.55(18) . . ?
N2 N3 C2 107.5(2) . . ?
N2 N3 Zn2 118.68(18) . . ?
C2 N3 Zn2 133.3(2) . . ?
C15A N4 C15A 114.8(9) . 11_466 ?
C15A N4 C15A 114.8(9) . 8_656 ?
C15A N4 C15A 114.8(9) 11_466 8_656 ?
N1 C1 C2 107.1(3) . . ?
N1 C1 C6 131.4(3) . . ?
C2 C1 C6 121.5(3) . . ?
N3 C2 C1 106.8(3) . . ?
N3 C2 C3 131.6(3) . . ?
C1 C2 C3 121.6(3) . . ?
C4 C3 C2 116.4(3) . . ?
C4 C3 H3A 121.8 . . ?
C2 C3 H3A 121.8 . . ?
C3 C4 C5 122.3(3) . . ?
C3 C4 H4C 118.9 . . ?
C5 C4 H4C 118.9 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C1 116.6(3) . . ?
C5 C6 H6A 121.7 . . ?
C1 C6 H6A 121.7 . . ?
C12 C7 C8 119.8(3) . . ?
C12 C7 C13 119.2(3) . . ?
C8 C7 C13 121.0(3) . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 C14 121.0(3) . . ?
C10 C9 C14 119.2(3) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 H12A 119.8 . . ?
C7 C12 H12A 119.8 . . ?
O4 C13 O3 123.9(3) . . ?
O4 C13 C7 118.5(3) . . ?
O3 C13 C7 117.6(2) . . ?
O1 C14 O2 122.9(3) . . ?
O1 C14 C9 121.1(3) . . ?
O2 C14 C9 116.1(3) . . ?
C15B C15A C16B 55.7(16) . . ?
C15B C15A N4 104.6(18) . . ?
C16B C15A N4 121.9(18) . . ?
C15B C15A C16A 103.7(19) . . ?
C16B C15A C16A 48.4(11) . . ?
N4 C15A C16A 118.7(14) . . ?
C15B C16B C16A 132(2) . . ?
C15B C16B C15A 55.0(15) . . ?
C16A C16B C15A 77.3(15) . . ?
C15B C16B C16C 64.9(15) . . ?
C16A C16B C16C 122.8(16) . . ?
C15A C16B C16C 84.9(14) . . ?
C15B C16C C16B 49.1(12) . . ?
C16B C16A C15A 54.3(12) . . ?
C15A C15B C16B 69.3(19) . . ?
C15A C15B C16C 92(2) . . ?
C16B C15B C16C 66.0(15) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.244