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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Yunqi Tian'
_publ_contact_author_email       YQTIAN@LNNU.EDU.CN

_publ_section_title              
;
Chiral open-frameworks of zinc(II) sulfate
synthesized by using achiral template
;
loop_
_publ_author_name
'Yunqi Tian'
'Dong-Wei Guo'
'Shi-Yan Yao'
'Gao Zhang'

# Attachment 'Compound 3.CIF'

data_3
_database_code_depnum_ccdc_archive 'CCDC 738037'
#TrackingRef 'Compound 3.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'zinc sulfate'
_chemical_melting_point          ?
_chemical_formula_moiety         (C4H12N2)[Zn(SO4)2]
_chemical_formula_sum            'C4 H12 N2 O8 S2 Zn'
_chemical_formula_weight         345.65

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   8.6159(13)
_cell_length_b                   13.762(2)
_cell_length_c                   9.6961(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.258(2)
_cell_angle_gamma                90.00
_cell_volume                     1071.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.92

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.39
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    2.717
_exptl_absorpt_correction_type   'empirical used sadabs'
_exptl_absorpt_correction_T_min  0.3745
_exptl_absorpt_correction_T_max  0.4172
_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 SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6587
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.1052
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.92
_reflns_number_total             4761
_reflns_number_gt                3432
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_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.
;

_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^+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    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   0.459(17)
_refine_ls_number_reflns         4761
_refine_ls_number_parameters     308
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_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 0.09145(10) 0.91013(6) 0.81641(9) 0.0218(2) Uani 1 1 d . . .
Zn2 Zn -0.13914(11) 0.61376(6) 0.68306(9) 0.0234(2) Uani 1 1 d . . .
S1 S 0.2819(2) 1.00196(13) 1.1103(2) 0.0235(4) Uani 1 1 d . . .
S2 S 0.1750(2) 1.06317(13) 0.6336(2) 0.0229(4) Uani 1 1 d . . .
S3 S 0.1642(2) 0.70583(14) 0.9318(2) 0.0203(4) Uani 1 1 d . . .
S4 S -0.2135(2) 0.82160(14) 0.5878(2) 0.0230(4) Uani 1 1 d . . .
O1 O 0.2552(7) 1.0135(4) 1.2525(5) 0.0359(15) Uani 1 1 d . . .
O2 O 0.3578(7) 1.0885(4) 1.0786(6) 0.0433(16) Uani 1 1 d . . .
O3 O 0.3897(6) 0.9186(4) 1.1227(5) 0.0314(13) Uani 1 1 d . . .
O4 O 0.1166(6) 0.9846(4) 0.9950(5) 0.0291(13) Uani 1 1 d . . .
O5 O 0.0547(6) 1.1102(4) 0.6834(5) 0.0300(12) Uani 1 1 d . . .
O6 O 0.3247(6) 1.1184(5) 0.6630(6) 0.0403(14) Uani 1 1 d . . .
O7 O 0.2173(6) 0.9660(3) 0.7067(5) 0.0256(12) Uani 1 1 d . . .
O8 O 0.0914(8) 1.0451(4) 0.4697(6) 0.0424(16) Uani 1 1 d . . .
O9 O 0.2097(6) 0.7837(3) 0.8451(6) 0.0270(13) Uani 1 1 d . . .
O10 O -0.1478(6) 0.8923(4) 0.7134(6) 0.0281(13) Uani 1 1 d . . .
O11 O 0.0447(6) 0.7442(4) 0.9889(6) 0.0333(14) Uani 1 1 d . . .
O12 O 0.3126(7) 0.6679(4) 1.0436(5) 0.0325(14) Uani 1 1 d . . .
O13 O -0.3589(7) 0.8621(4) 0.4749(6) 0.0418(16) Uani 1 1 d . . .
O14 O -0.0806(6) 0.7943(4) 0.5360(6) 0.0333(14) Uani 1 1 d . . .
O15 O -0.2677(6) 0.7331(4) 0.6501(6) 0.0320(14) Uani 1 1 d . . .
O16 O 0.0908(6) 0.6246(4) 0.8238(5) 0.0319(14) Uani 1 1 d . . .
C1 C 0.3358(10) 0.6239(7) 0.5608(10) 0.045(2) Uani 1 1 d . . .
H1A H 0.3010 0.5636 0.5929 0.055 Uiso 1 1 calc R . .
H1B H 0.4418 0.6430 0.6345 0.055 Uiso 1 1 calc R . .
C2 C 0.2567(11) 0.7929(6) 0.4904(9) 0.035(2) Uani 1 1 d . . .
H2A H 0.1734 0.8422 0.4823 0.042 Uiso 1 1 calc R . .
H2B H 0.3626 0.8157 0.5602 0.042 Uiso 1 1 calc R . .
C3 C 0.2700(9) 0.7774(6) 0.3455(8) 0.0302(19) Uani 1 1 d . . .
H3A H 0.3041 0.8374 0.3121 0.036 Uiso 1 1 calc R . .
H3B H 0.1620 0.7591 0.2741 0.036 Uiso 1 1 calc R . .
C4 C 0.3544(10) 0.6091(7) 0.4129(10) 0.043(2) Uani 1 1 d . . .
H4A H 0.4426 0.5626 0.4242 0.051 Uiso 1 1 calc R . .
H4B H 0.2517 0.5825 0.3430 0.051 Uiso 1 1 calc R . .
C5 C 0.6001(12) 0.8284(9) 0.9055(11) 0.060(3) Uani 1 1 d . . .
H5A H 0.4961 0.8185 0.9207 0.072 Uiso 1 1 calc R . .
H5B H 0.5850 0.8070 0.8061 0.072 Uiso 1 1 calc R . .
C6 C 0.6431(11) 0.9327(7) 0.9207(9) 0.047(3) Uani 1 1 d . . .
H6A H 0.7416 0.9438 0.8966 0.057 Uiso 1 1 calc R . .
H6B H 0.5522 0.9703 0.8527 0.057 Uiso 1 1 calc R . .
C7 C 0.8096(11) 0.9078(7) 1.1802(9) 0.048(2) Uani 1 1 d . . .
H7A H 0.8250 0.9289 1.2798 0.058 Uiso 1 1 calc R . .
H7B H 0.9131 0.9181 1.1640 0.058 Uiso 1 1 calc R . .
C8 C 0.7637(13) 0.8038(7) 1.1618(13) 0.066(3) Uani 1 1 d . . .
H8A H 0.8535 0.7656 1.2299 0.080 Uiso 1 1 calc R . .
H8B H 0.6652 0.7936 1.1863 0.080 Uiso 1 1 calc R . .
N1 N 0.3929(8) 0.7000(5) 0.3545(7) 0.0287(15) Uani 1 1 d . . .
H1C H 0.3950 0.6893 0.2636 0.034 Uiso 1 1 calc R . .
H1D H 0.4948 0.7203 0.4131 0.034 Uiso 1 1 calc R . .
N2 N 0.2096(8) 0.7006(5) 0.5453(7) 0.0341(17) Uani 1 1 d . . .
H2C H 0.2003 0.7111 0.6336 0.041 Uiso 1 1 calc R . .
H2D H 0.1099 0.6805 0.4817 0.041 Uiso 1 1 calc R . .
N3 N 0.7310(10) 0.7709(6) 1.0127(13) 0.083(4) Uani 1 1 d . . .
H3C H 0.7000 0.7080 1.0047 0.099 Uiso 1 1 calc R . .
H3D H 0.8249 0.7753 0.9926 0.099 Uiso 1 1 calc R . .
N4 N 0.6743(9) 0.9634(5) 1.0716(8) 0.0420(19) Uani 1 1 d . . .
H4C H 0.5806 0.9559 1.0912 0.050 Uiso 1 1 calc R . .
H4D H 0.7008 1.0269 1.0806 0.050 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 0.0224(5) 0.0211(4) 0.0224(5) -0.0011(4) 0.0088(4) 0.0003(4)
Zn2 0.0268(5) 0.0221(5) 0.0214(5) -0.0010(4) 0.0090(4) -0.0024(4)
S1 0.0289(11) 0.0203(9) 0.0214(10) -0.0008(8) 0.0091(9) 0.0016(8)
S2 0.0252(11) 0.0197(9) 0.0259(10) 0.0031(8) 0.0118(8) -0.0002(8)
S3 0.0223(11) 0.0187(10) 0.0189(10) 0.0004(8) 0.0062(8) 0.0029(8)
S4 0.0197(10) 0.0231(10) 0.0238(10) -0.0015(8) 0.0048(8) -0.0005(8)
O1 0.051(4) 0.037(3) 0.025(3) -0.005(3) 0.019(3) 0.021(3)
O2 0.048(4) 0.023(3) 0.061(4) 0.006(3) 0.022(3) -0.010(3)
O3 0.038(3) 0.026(3) 0.036(3) 0.001(3) 0.020(3) 0.014(3)
O4 0.026(3) 0.037(3) 0.022(3) -0.012(2) 0.006(2) 0.003(3)
O5 0.027(3) 0.029(3) 0.037(3) 0.003(3) 0.015(2) 0.006(3)
O6 0.028(3) 0.031(3) 0.067(4) 0.006(3) 0.024(3) -0.007(3)
O7 0.033(3) 0.019(3) 0.030(3) 0.011(2) 0.017(3) 0.005(2)
O8 0.066(4) 0.042(4) 0.021(3) 0.003(3) 0.018(3) -0.016(3)
O9 0.035(3) 0.021(3) 0.032(3) 0.004(2) 0.020(3) 0.008(2)
O10 0.022(3) 0.025(3) 0.036(3) -0.011(2) 0.009(2) -0.001(2)
O11 0.031(3) 0.040(4) 0.036(3) 0.000(3) 0.021(3) 0.008(3)
O12 0.035(4) 0.032(3) 0.022(3) 0.003(3) 0.001(3) 0.008(3)
O13 0.032(4) 0.044(4) 0.034(4) 0.002(3) -0.006(3) 0.008(3)
O14 0.025(3) 0.037(4) 0.037(3) -0.009(3) 0.011(3) 0.000(3)
O15 0.034(3) 0.025(3) 0.044(4) 0.003(3) 0.023(3) -0.007(3)
O16 0.028(3) 0.023(3) 0.033(3) -0.009(3) -0.003(2) -0.004(3)
C1 0.025(5) 0.050(6) 0.062(6) 0.028(5) 0.017(4) 0.009(5)
C2 0.042(5) 0.035(5) 0.038(5) -0.008(4) 0.027(4) 0.000(4)
C3 0.027(4) 0.027(4) 0.037(5) 0.008(4) 0.011(4) -0.001(4)
C4 0.037(5) 0.027(4) 0.073(6) -0.003(5) 0.030(5) 0.001(4)
C5 0.035(6) 0.095(9) 0.047(6) -0.055(6) 0.010(5) -0.010(6)
C6 0.045(6) 0.071(8) 0.031(5) 0.021(5) 0.021(4) 0.014(5)
C7 0.047(5) 0.061(6) 0.027(5) -0.002(5) 0.001(4) -0.008(6)
C8 0.058(8) 0.040(6) 0.091(9) 0.038(6) 0.016(6) 0.010(5)
N1 0.022(4) 0.042(4) 0.030(3) -0.003(3) 0.019(3) -0.011(3)
N2 0.039(4) 0.054(5) 0.020(3) -0.006(3) 0.023(3) -0.009(4)
N3 0.045(6) 0.033(5) 0.186(12) -0.046(7) 0.061(7) -0.012(4)
N4 0.046(5) 0.021(4) 0.073(6) -0.005(4) 0.039(4) -0.005(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 1.932(5) . ?
Zn1 O10 1.953(5) . ?
Zn1 O4 1.956(5) . ?
Zn1 O9 1.985(5) . ?
Zn2 O8 1.923(5) 2_546 ?
Zn2 O1 1.935(5) 2_547 ?
Zn2 O15 1.941(5) . ?
Zn2 O16 1.962(5) . ?
S1 O2 1.444(5) . ?
S1 O3 1.454(5) . ?
S1 O4 1.476(5) . ?
S1 O1 1.486(5) . ?
S2 O6 1.435(6) . ?
S2 O5 1.445(5) . ?
S2 O7 1.496(5) . ?
S2 O8 1.509(5) . ?
S3 O11 1.435(5) . ?
S3 O12 1.441(5) . ?
S3 O9 1.499(5) . ?
S3 O16 1.506(5) . ?
S4 O13 1.444(5) . ?
S4 O14 1.456(5) . ?
S4 O10 1.500(5) . ?
S4 O15 1.507(5) . ?
O1 Zn2 1.935(5) 2_557 ?
O8 Zn2 1.923(5) 2_556 ?
C1 N2 1.484(10) . ?
C1 C4 1.513(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.466(10) . ?
C2 N2 1.489(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.482(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N1 1.460(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.459(13) . ?
C5 C6 1.476(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.451(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N4 1.471(10) . ?
C7 C8 1.479(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.443(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
N2 H2C 0.9000 . ?
N2 H2D 0.9000 . ?
N3 H3C 0.9000 . ?
N3 H3D 0.9000 . ?
N4 H4C 0.9000 . ?
N4 H4D 0.9000 . ?

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 O10 117.9(2) . . ?
O7 Zn1 O4 112.0(2) . . ?
O10 Zn1 O4 106.0(2) . . ?
O7 Zn1 O9 93.7(2) . . ?
O10 Zn1 O9 110.8(2) . . ?
O4 Zn1 O9 116.7(2) . . ?
O8 Zn2 O1 100.2(2) 2_546 2_547 ?
O8 Zn2 O15 123.9(2) 2_546 . ?
O1 Zn2 O15 109.0(2) 2_547 . ?
O8 Zn2 O16 97.4(2) 2_546 . ?
O1 Zn2 O16 109.8(2) 2_547 . ?
O15 Zn2 O16 115.0(2) . . ?
O2 S1 O3 110.0(3) . . ?
O2 S1 O4 111.0(3) . . ?
O3 S1 O4 110.3(3) . . ?
O2 S1 O1 110.1(3) . . ?
O3 S1 O1 108.5(3) . . ?
O4 S1 O1 106.8(3) . . ?
O6 S2 O5 113.5(4) . . ?
O6 S2 O7 109.4(3) . . ?
O5 S2 O7 108.9(3) . . ?
O6 S2 O8 110.3(3) . . ?
O5 S2 O8 107.4(3) . . ?
O7 S2 O8 107.0(3) . . ?
O11 S3 O12 114.1(3) . . ?
O11 S3 O9 108.9(3) . . ?
O12 S3 O9 109.9(3) . . ?
O11 S3 O16 111.3(3) . . ?
O12 S3 O16 106.7(3) . . ?
O9 S3 O16 105.6(3) . . ?
O13 S4 O14 114.4(4) . . ?
O13 S4 O10 109.5(3) . . ?
O14 S4 O10 109.6(3) . . ?
O13 S4 O15 107.9(3) . . ?
O14 S4 O15 109.0(3) . . ?
O10 S4 O15 106.2(3) . . ?
S1 O1 Zn2 130.3(3) . 2_557 ?
S1 O4 Zn1 121.5(3) . . ?
S2 O7 Zn1 121.8(3) . . ?
S2 O8 Zn2 125.2(3) . 2_556 ?
S3 O9 Zn1 118.7(3) . . ?
S4 O10 Zn1 121.0(3) . . ?
S4 O15 Zn2 120.6(3) . . ?
S3 O16 Zn2 127.1(3) . . ?
N2 C1 C4 109.0(7) . . ?
N2 C1 H1A 109.9 . . ?
C4 C1 H1A 109.9 . . ?
N2 C1 H1B 109.9 . . ?
C4 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C3 C2 N2 110.2(6) . . ?
C3 C2 H2A 109.6 . . ?
N2 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
N2 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 N1 110.5(6) . . ?
C2 C3 H3A 109.6 . . ?
N1 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
N1 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 C1 111.7(7) . . ?
N1 C4 H4A 109.3 . . ?
C1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C1 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C6 110.8(7) . . ?
N3 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N4 C6 C5 109.4(7) . . ?
N4 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N4 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N4 C7 C8 108.0(7) . . ?
N4 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
N4 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N3 C8 C7 111.8(8) . . ?
N3 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
N3 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C4 N1 C3 112.4(6) . . ?
C4 N1 H1C 109.1 . . ?
C3 N1 H1C 109.1 . . ?
C4 N1 H1D 109.1 . . ?
C3 N1 H1D 109.1 . . ?
H1C N1 H1D 107.9 . . ?
C1 N2 C2 111.0(6) . . ?
C1 N2 H2C 109.4 . . ?
C2 N2 H2C 109.4 . . ?
C1 N2 H2D 109.4 . . ?
C2 N2 H2D 109.4 . . ?
H2C N2 H2D 108.0 . . ?
C8 N3 C5 111.3(7) . . ?
C8 N3 H3C 109.4 . . ?
C5 N3 H3C 109.4 . . ?
C8 N3 H3D 109.4 . . ?
C5 N3 H3D 109.4 . . ?
H3C N3 H3D 108.0 . . ?
C6 N4 C7 112.3(7) . . ?
C6 N4 H4C 109.1 . . ?
C7 N4 H4C 109.1 . . ?
C6 N4 H4D 109.1 . . ?
C7 N4 H4D 109.1 . . ?
H4C N4 H4D 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.92
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.130


# Attachment 'Compound 1.CIF'

data_1
_database_code_depnum_ccdc_archive 'CCDC 761493'
#TrackingRef 'Compound 1.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'zinc sulfate'
_chemical_melting_point          ?
_chemical_formula_moiety         Zn2(SO4)3(NH4)2
_chemical_formula_sum            'H8 N2 O12 S3 Zn2'
_chemical_formula_weight         455.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   P2(1)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'

_cell_length_a                   9.9945(3)
_cell_length_b                   9.9945(3)
_cell_length_c                   9.9945(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     998.35(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      none
_cell_measurement_theta_max      none

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    3.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    5.509
_exptl_absorpt_correction_type   'empirical used sadabs'
_exptl_absorpt_correction_T_min  0.8097
_exptl_absorpt_correction_T_max  0.8097
_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 SMART CCD area detector'
_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_%        0
_diffrn_reflns_number            6284
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         29.01
_reflns_number_total             863
_reflns_number_gt                836
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_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.
;

_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^)+(0.0173P)^2^+0.0886P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(14)
_refine_ls_number_reflns         863
_refine_ls_number_parameters     70
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0448
_refine_ls_wR_factor_gt          0.0445
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_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 0.83421(3) 0.33421(3) 0.16579(3) 0.01006(12) Uani 1 3 d S . .
Zn2 Zn 0.90727(3) 0.09273(3) 0.59273(3) 0.01120(13) Uani 1 3 d S . .
S1 S 0.87509(6) 0.01605(6) 0.28328(6) 0.00795(14) Uani 1 1 d . . .
O1 O 0.9028(2) 0.15785(19) 0.2518(2) 0.0164(4) Uani 1 1 d . . .
O2 O 0.83153(19) 0.00219(19) 0.42360(19) 0.0146(4) Uani 1 1 d . . .
O3 O 0.77009(19) -0.0381(2) 0.1965(2) 0.0170(4) Uani 1 1 d . . .
O4 O 0.9989(2) -0.0605(2) 0.2602(2) 0.0172(4) Uani 1 1 d . . .
N1 N 1.1852(3) 0.1852(3) 0.1852(3) 0.0143(8) Uani 1 3 d S . .
N2 N 0.5455(3) 0.0455(3) 0.4545(3) 0.0189(9) Uani 1 3 d SD . .
H1B H 1.227(3) 0.227(3) 0.227(3) 0.005(14) Uiso 1 3 d S . .
H1A H 1.220(4) 0.105(4) 0.185(5) 0.053(15) Uiso 1 1 d . . .
H2A H 0.521(6) 0.046(6) 0.3629(19) 0.10(2) Uiso 1 1 d D . .
H2B H 0.4900(7) -0.0100(7) 0.5100(7) 0.7(2) Uiso 1 3 d SD . .

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 0.01006(12) 0.01006(12) 0.01006(12) -0.00008(12) -0.00008(12) 0.00008(12)
Zn2 0.01120(13) 0.01120(13) 0.01120(13) -0.00068(12) 0.00068(12) 0.00068(12)
S1 0.0078(3) 0.0081(3) 0.0080(3) 0.0005(2) -0.0009(2) 0.0005(2)
O1 0.0190(9) 0.0113(9) 0.0189(9) 0.0052(8) -0.0034(8) -0.0014(9)
O2 0.0171(10) 0.0177(10) 0.0089(9) -0.0001(8) 0.0039(8) -0.0048(9)
O3 0.0148(10) 0.0194(10) 0.0169(10) 0.0007(8) -0.0071(8) -0.0038(8)
O4 0.0118(9) 0.0195(11) 0.0203(10) -0.0027(9) 0.0002(8) 0.0087(8)
N1 0.0143(8) 0.0143(8) 0.0143(8) -0.0014(11) -0.0014(11) -0.0014(11)
N2 0.0189(9) 0.0189(9) 0.0189(9) -0.0004(10) -0.0004(10) 0.0004(10)

_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 2.078(2) 11_556 ?
Zn1 O1 2.0775(19) 8_645 ?
Zn1 O1 2.0775(19) . ?
Zn1 O4 2.106(2) 3_755 ?
Zn1 O4 2.106(2) 9_654 ?
Zn1 O4 2.106(2) 6_565 ?
Zn2 O2 2.061(2) . ?
Zn2 O2 2.061(2) 7_665 ?
Zn2 O2 2.061(2) 10_646 ?
Zn2 O3 2.125(2) 9_655 ?
Zn2 O3 2.125(2) 8_645 ?
Zn2 O3 2.125(2) 2_655 ?
S1 O3 1.465(2) . ?
S1 O4 1.473(2) . ?
S1 O2 1.4750(18) . ?
S1 O1 1.478(2) . ?
O3 Zn2 2.125(2) 2_654 ?
O4 Zn1 2.106(2) 3_745 ?

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 O1 93.75(8) 11_556 8_645 ?
O1 Zn1 O1 93.75(8) 11_556 . ?
O1 Zn1 O1 93.75(8) 8_645 . ?
O1 Zn1 O4 173.98(8) 11_556 3_755 ?
O1 Zn1 O4 82.23(8) 8_645 3_755 ?
O1 Zn1 O4 90.99(8) . 3_755 ?
O1 Zn1 O4 90.99(8) 11_556 9_654 ?
O1 Zn1 O4 173.98(8) 8_645 9_654 ?
O1 Zn1 O4 82.23(8) . 9_654 ?
O4 Zn1 O4 93.32(8) 3_755 9_654 ?
O1 Zn1 O4 82.23(8) 11_556 6_565 ?
O1 Zn1 O4 90.99(8) 8_645 6_565 ?
O1 Zn1 O4 173.98(8) . 6_565 ?
O4 Zn1 O4 93.32(8) 3_755 6_565 ?
O4 Zn1 O4 93.32(8) 9_654 6_565 ?
O2 Zn2 O2 95.87(7) . 7_665 ?
O2 Zn2 O2 95.87(7) . 10_646 ?
O2 Zn2 O2 95.87(7) 7_665 10_646 ?
O2 Zn2 O3 173.04(8) . 9_655 ?
O2 Zn2 O3 88.64(8) 7_665 9_655 ?
O2 Zn2 O3 88.91(8) 10_646 9_655 ?
O2 Zn2 O3 88.64(8) . 8_645 ?
O2 Zn2 O3 88.91(8) 7_665 8_645 ?
O2 Zn2 O3 173.04(8) 10_646 8_645 ?
O3 Zn2 O3 86.14(8) 9_655 8_645 ?
O2 Zn2 O3 88.91(8) . 2_655 ?
O2 Zn2 O3 173.04(8) 7_665 2_655 ?
O2 Zn2 O3 88.64(8) 10_646 2_655 ?
O3 Zn2 O3 86.14(8) 9_655 2_655 ?
O3 Zn2 O3 86.14(8) 8_645 2_655 ?
O3 S1 O4 108.49(12) . . ?
O3 S1 O2 108.48(12) . . ?
O4 S1 O2 110.38(11) . . ?
O3 S1 O1 111.25(12) . . ?
O4 S1 O1 107.89(12) . . ?
O2 S1 O1 110.34(11) . . ?
S1 O1 Zn1 147.12(13) . . ?
S1 O2 Zn2 129.06(12) . . ?
S1 O3 Zn2 168.90(13) . 2_654 ?
S1 O4 Zn1 150.42(13) . 3_745 ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        29.01
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.098

# Attachment 'Compound 2.CIF'

data_2
_database_code_depnum_ccdc_archive 'CCDC 761494'
#TrackingRef 'Compound 2.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'zinc sulfate'
_chemical_melting_point          ?
_chemical_formula_moiety         (NH4)2[Zn(SO4)2]
_chemical_formula_sum            'H8 N2 O8 S2 Zn'
_chemical_formula_weight         293.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
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   P2(1)2(1)2(1)
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'

_cell_length_a                   6.8592(9)
_cell_length_b                   8.9750(11)
_cell_length_c                   13.7210(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     844.68(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      24.99

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.49
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    3.423
_exptl_absorpt_correction_type   'empirical used sadabs'
_exptl_absorpt_correction_T_min  0.2642
_exptl_absorpt_correction_T_max  0.2848
_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 SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4272
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1491
_reflns_number_gt                1322
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_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.
;

_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^)+(0.0248P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.055(19)
_refine_ls_number_reflns         1491
_refine_ls_number_parameters     150
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_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 0.09850(8) 0.26468(5) 0.13392(4) 0.02016(15) Uani 1 1 d . . .
S1 S -0.11709(19) 0.07869(11) 0.27408(8) 0.0190(3) Uani 1 1 d . . .
S2 S 0.38881(18) 0.06094(11) 0.04476(8) 0.0190(2) Uani 1 1 d . . .
O1 O -0.2818(5) 0.1372(4) 0.3274(3) 0.0349(10) Uani 1 1 d . . .
O2 O 0.0672(5) 0.1132(4) 0.3189(2) 0.0300(9) Uani 1 1 d . . .
O3 O -0.1196(5) 0.1396(3) 0.1727(2) 0.0256(8) Uani 1 1 d . . .
O4 O 0.1396(5) 0.4148(3) 0.2365(2) 0.0309(9) Uani 1 1 d . . .
O5 O 0.0438(5) 0.3744(4) 0.0161(2) 0.0334(9) Uani 1 1 d . . .
O6 O 0.3531(5) 0.1669(3) 0.1270(2) 0.0305(9) Uani 1 1 d . . .
O7 O 0.2074(5) 0.0410(4) -0.0085(3) 0.0350(10) Uani 1 1 d . . .
O8 O 0.4626(5) -0.0775(3) 0.0844(3) 0.0295(9) Uani 1 1 d . . .
N1 N 0.1013(8) 0.0865(6) -0.2078(3) 0.0300(11) Uani 1 1 d . . .
N2 N 0.1316(9) 0.3506(5) 0.4603(4) 0.0322(12) Uani 1 1 d . . .
H1 H 0.145(8) 0.307(6) 0.512(4) 0.047(9) Uiso 1 1 d U . .
H2 H 0.113(9) 0.296(6) 0.422(5) 0.048(8) Uiso 1 1 d U . .
H3 H 0.042(8) 0.413(7) 0.474(4) 0.047(9) Uiso 1 1 d U . .
H4 H 0.251(8) 0.398(6) 0.452(4) 0.046(9) Uiso 1 1 d U . .
H5 H 0.135(9) 0.128(7) -0.260(5) 0.055(10) Uiso 1 1 d U . .
H6 H 0.084(10) 0.147(7) -0.176(5) 0.055(9) Uiso 1 1 d U . .
H7 H 0.006(9) 0.043(7) -0.212(5) 0.053(10) Uiso 1 1 d U . .
H8 H 0.242(9) 0.034(6) -0.185(4) 0.055(9) Uiso 1 1 d U . .

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 0.0215(3) 0.0175(3) 0.0214(3) 0.0007(2) -0.0006(3) 0.0003(2)
S1 0.0229(7) 0.0155(5) 0.0187(6) 0.0017(4) 0.0007(6) -0.0009(6)
S2 0.0223(6) 0.0184(5) 0.0162(6) 0.0008(4) 0.0017(5) -0.0004(6)
O1 0.033(2) 0.040(2) 0.031(2) -0.0013(19) 0.0066(17) 0.0114(17)
O2 0.026(2) 0.036(2) 0.027(2) 0.0018(17) -0.0098(15) -0.0067(15)
O3 0.0309(19) 0.0246(16) 0.0214(18) 0.0096(13) -0.0011(17) -0.0043(16)
O4 0.055(3) 0.0132(16) 0.0248(19) -0.0054(15) -0.0062(18) 0.0053(17)
O5 0.032(2) 0.043(2) 0.025(2) 0.0098(17) -0.0057(15) 0.0074(16)
O6 0.033(2) 0.0322(18) 0.027(2) -0.0137(17) -0.0031(17) 0.0132(15)
O7 0.0240(19) 0.051(3) 0.030(2) -0.006(2) -0.0066(16) -0.0039(17)
O8 0.042(2) 0.0177(17) 0.029(2) 0.0050(15) 0.0040(16) 0.0053(15)
N1 0.029(3) 0.033(3) 0.028(3) 0.000(2) -0.002(3) 0.001(3)
N2 0.039(3) 0.031(3) 0.027(3) -0.001(2) -0.001(3) -0.001(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 O5 1.929(3) . ?
Zn1 O3 1.944(3) . ?
Zn1 O6 1.957(3) . ?
Zn1 O4 1.969(3) . ?
S1 O2 1.440(3) . ?
S1 O1 1.445(3) . ?
S1 O4 1.486(3) 3_545 ?
S1 O3 1.495(3) . ?
S2 O8 1.447(3) . ?
S2 O7 1.455(3) . ?
S2 O5 1.472(3) 4 ?
S2 O6 1.496(3) . ?
O4 S1 1.486(3) 3 ?
O5 S2 1.472(3) 4_455 ?

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
O5 Zn1 O3 111.99(14) . . ?
O5 Zn1 O6 111.21(14) . . ?
O3 Zn1 O6 116.16(14) . . ?
O5 Zn1 O4 106.11(15) . . ?
O3 Zn1 O4 108.04(14) . . ?
O6 Zn1 O4 102.35(14) . . ?
O2 S1 O1 113.1(2) . . ?
O2 S1 O4 110.2(2) . 3_545 ?
O1 S1 O4 109.2(2) . 3_545 ?
O2 S1 O3 109.2(2) . . ?
O1 S1 O3 109.2(2) . . ?
O4 S1 O3 105.63(18) 3_545 . ?
O8 S2 O7 112.5(2) . . ?
O8 S2 O5 107.4(2) . 4 ?
O7 S2 O5 112.4(2) . 4 ?
O8 S2 O6 108.6(2) . . ?
O7 S2 O6 108.5(2) . . ?
O5 S2 O6 107.2(2) 4 . ?
S1 O3 Zn1 117.2(2) . . ?
S1 O4 Zn1 126.3(2) 3 . ?
S2 O5 Zn1 144.8(2) 4_455 . ?
S2 O6 Zn1 117.89(19) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.086