# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 1424543'
_audit_update_record             
;
2015-09-15 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        (ethylenediamine)Zincsulfite
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'O12 S4 Zn3, C2 H10 N2'
_chemical_formula_sum            'C2 H10 N2 O12 S4 Zn3'
_chemical_formula_weight         578.47

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   C2/c

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

_cell_length_a                   13.7379(4)
_cell_length_b                   8.3487(3)
_cell_length_c                   13.0277(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.235(2)
_cell_angle_gamma                90.00
_cell_volume                     1434.61(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2195
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      30.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    5.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13392
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         30.52
_reflns_number_total             2195
_reflns_number_gt                2020
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0298P)²+0.8717P] where P=(Fo²+2Fc²)/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         2195
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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 0.462953(16) 0.62503(3) 0.095041(17) 0.01691(7) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.99289(4) -0.2500 0.01903(8) Uani 1 2 d S . .
S1 S 0.43196(4) 0.71079(5) -0.13037(3) 0.01717(10) Uani 1 1 d . . .
S2 S 0.66268(3) 0.75363(5) 0.26537(3) 0.01558(10) Uani 1 1 d . . .
C1 C 0.26812(15) 0.1776(2) 0.03523(15) 0.0192(4) Uani 1 1 d . . .
H1D H 0.3205 0.2096 0.0987 0.023 Uiso 1 1 calc R . .
H1E H 0.2122 0.1327 0.0576 0.023 Uiso 1 1 calc R . .
N1 N 0.30890(14) 0.0552(2) -0.02435(15) 0.0216(3) Uani 1 1 d . . .
O1 O 0.37988(11) 0.71682(18) -0.04107(11) 0.0238(3) Uani 1 1 d . . .
O2 O 0.47787(13) 0.87807(16) -0.12825(12) 0.0277(3) Uani 1 1 d . . .
O3 O 0.52511(11) 0.60650(17) -0.08086(13) 0.0242(3) Uani 1 1 d . . .
O4 O 0.58648(11) 0.75073(18) 0.15374(10) 0.0211(3) Uani 1 1 d . . .
O5 O 0.63928(11) 0.60522(16) 0.32214(12) 0.0218(3) Uani 1 1 d . . .
O6 O 0.62518(12) 0.89174(17) 0.32164(11) 0.0247(3) Uani 1 1 d . . .
H1A H 0.332(3) -0.026(4) 0.018(3) 0.054(10) Uiso 1 1 d . . .
H1B H 0.257(2) 0.021(3) -0.080(2) 0.037(8) Uiso 1 1 d . . .
H1C H 0.358(2) 0.098(4) -0.049(2) 0.046(9) Uiso 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 0.01772(12) 0.01441(11) 0.01796(11) 0.00046(7) 0.00393(8) -0.00036(8)
Zn2 0.02392(17) 0.01493(15) 0.01666(15) 0.000 0.00309(12) 0.000
S1 0.0206(2) 0.0163(2) 0.01372(19) 0.00041(15) 0.00322(16) 0.00167(17)
S2 0.01361(19) 0.0176(2) 0.0155(2) -0.00016(15) 0.00408(15) -0.00150(15)
C1 0.0210(9) 0.0174(9) 0.0191(9) 0.0012(7) 0.0053(7) 0.0022(7)
N1 0.0230(8) 0.0185(8) 0.0226(8) 0.0003(6) 0.0052(7) 0.0036(7)
O1 0.0212(7) 0.0311(8) 0.0201(7) 0.0051(6) 0.0076(5) 0.0070(6)
O2 0.0429(9) 0.0160(7) 0.0256(7) 0.0044(5) 0.0117(7) -0.0011(6)
O3 0.0213(7) 0.0157(7) 0.0338(8) -0.0018(5) 0.0044(6) 0.0030(5)
O4 0.0215(7) 0.0259(7) 0.0140(6) -0.0015(5) 0.0019(5) -0.0065(6)
O5 0.0254(7) 0.0172(7) 0.0253(7) 0.0046(5) 0.0113(6) 0.0026(5)
O6 0.0312(8) 0.0196(7) 0.0189(6) -0.0047(5) -0.0002(6) 0.0055(6)

_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 O3 1.9530(14) 5_665 ?
Zn1 O4 1.9596(14) . ?
Zn1 O1 1.9755(14) . ?
Zn1 O5 2.0028(14) 2_655 ?
Zn2 O2 1.9486(14) 2_654 ?
Zn2 O2 1.9486(14) . ?
Zn2 O6 1.9644(15) 6_575 ?
Zn2 O6 1.9644(15) 5_675 ?
S1 O1 1.5275(14) . ?
S1 O2 1.5295(15) . ?
S1 O3 1.5330(15) . ?
S2 O5 1.5227(14) . ?
S2 O6 1.5308(15) . ?
S2 O4 1.5363(14) . ?
C1 N1 1.485(2) . ?
C1 C1 1.515(4) 7 ?
O3 Zn1 1.9530(14) 5_665 ?
O5 Zn1 2.0028(14) 2_655 ?
O6 Zn2 1.9644(15) 5_675 ?

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
O3 Zn1 O4 118.72(6) 5_665 . ?
O3 Zn1 O1 109.98(6) 5_665 . ?
O4 Zn1 O1 111.25(6) . . ?
O3 Zn1 O5 93.39(6) 5_665 2_655 ?
O4 Zn1 O5 119.68(6) . 2_655 ?
O1 Zn1 O5 101.50(6) . 2_655 ?
O2 Zn2 O2 121.06(9) 2_654 . ?
O2 Zn2 O6 108.23(7) 2_654 6_575 ?
O2 Zn2 O6 99.76(6) . 6_575 ?
O2 Zn2 O6 99.76(6) 2_654 5_675 ?
O2 Zn2 O6 108.23(7) . 5_675 ?
O6 Zn2 O6 121.28(9) 6_575 5_675 ?
O1 S1 O2 103.57(9) . . ?
O1 S1 O3 102.24(8) . . ?
O2 S1 O3 102.68(9) . . ?
O5 S2 O6 103.61(8) . . ?
O5 S2 O4 105.45(8) . . ?
O6 S2 O4 103.52(8) . . ?
N1 C1 C1 109.90(19) . 7 ?
S1 O1 Zn1 113.25(8) . . ?
S1 O2 Zn2 126.29(9) . . ?
S1 O3 Zn1 127.20(9) . 5_665 ?
S2 O4 Zn1 131.64(8) . . ?
S2 O5 Zn1 118.00(8) . 2_655 ?
S2 O6 Zn2 120.59(8) . 5_675 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.121
_exptl_crystal_recrystallization_method hydrothermal
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 1424544'
_audit_update_record             
;
2015-09-15 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        (Guanidinium)zincsulfite
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'O6 S2 Zn, 2(C H6 N3)'
_chemical_formula_sum            'C2 H12 N6 O6 S2 Zn'
_chemical_formula_weight         345.67

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   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   14.4211(13)
_cell_length_b                   12.1181(8)
_cell_length_c                   14.0692(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2458.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1109
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    2.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_T_max  0.710
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9404
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         27.52
_reflns_number_total             1109
_reflns_number_gt                939
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0287P)²+0.0000P] where P=(Fo²+2Fc²)/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   0.09(3)
_refine_ls_number_reflns         1109
_refine_ls_number_parameters     79
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.028
_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 0.2500 -0.2500 1.01900(5) 0.02092(19) Uani 1 2 d S . .
S1 S 0.16309(8) -0.13374(9) 1.18859(9) 0.0231(3) Uani 1 1 d . . .
O1 O 0.2214(2) -0.1210(3) 1.0965(2) 0.0283(8) Uani 1 1 d . . .
O2 O 0.2239(3) -0.0956(4) 1.2665(3) 0.0514(11) Uani 1 1 d . . .
O3 O 0.0917(3) -0.0427(3) 1.1738(3) 0.0467(11) Uani 1 1 d . . .
N3 N 0.4517(4) 0.1929(4) 1.2073(4) 0.0571(16) Uani 1 1 d . . .
H3A H 0.4541 0.2423 1.2511 0.069 Uiso 1 1 calc R . .
H3B H 0.4937 0.1910 1.1639 0.069 Uiso 1 1 calc R . .
C1 C 0.3837(4) 0.1202(5) 1.2066(4) 0.0395(14) Uani 1 1 d . . .
N2 N 0.3805(4) 0.0460(4) 1.1377(4) 0.0554(15) Uani 1 1 d . . .
H2A H 0.3361 -0.0012 1.1359 0.066 Uiso 1 1 calc R . .
H2B H 0.4230 0.0450 1.0948 0.066 Uiso 1 1 calc R . .
N1 N 0.3199(4) 0.1227(4) 1.2720(4) 0.0679(18) Uani 1 1 d . . .
H1A H 0.3220 0.1719 1.3160 0.081 Uiso 1 1 calc R . .
H1B H 0.2757 0.0751 1.2713 0.081 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 0.0210(4) 0.0242(4) 0.0176(3) 0.000 0.000 0.0008(4)
S1 0.0248(6) 0.0246(6) 0.0199(5) 0.0022(5) 0.0039(5) 0.0011(5)
O1 0.034(2) 0.0243(18) 0.0267(16) -0.0004(14) 0.0159(14) 0.0056(14)
O2 0.048(2) 0.076(3) 0.0306(19) -0.003(2) -0.009(2) -0.001(2)
O3 0.040(2) 0.064(3) 0.036(2) 0.023(2) 0.0166(18) 0.033(2)
N3 0.075(4) 0.053(4) 0.043(3) -0.019(3) 0.019(3) -0.029(3)
C1 0.049(3) 0.040(3) 0.030(3) -0.013(2) 0.009(2) -0.013(3)
N2 0.052(3) 0.060(4) 0.055(3) -0.036(3) 0.023(2) -0.022(3)
N1 0.080(4) 0.069(4) 0.054(3) -0.030(3) 0.037(3) -0.027(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 O1 1.950(3) . ?
Zn1 O1 1.950(3) 14_545 ?
Zn1 O3 1.952(3) 7_544 ?
Zn1 O3 1.952(3) 8_544 ?
S1 O2 1.478(4) . ?
S1 O3 1.523(3) . ?
S1 O1 1.553(3) . ?
O3 Zn1 1.952(3) 3 ?
N3 C1 1.319(7) . ?
C1 N1 1.301(7) . ?
C1 N2 1.323(6) . ?

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 112.0(2) . 14_545 ?
O1 Zn1 O3 116.92(17) . 7_544 ?
O1 Zn1 O3 108.31(15) 14_545 7_544 ?
O1 Zn1 O3 108.31(15) . 8_544 ?
O1 Zn1 O3 116.92(17) 14_545 8_544 ?
O3 Zn1 O3 93.4(2) 7_544 8_544 ?
O2 S1 O3 106.0(3) . . ?
O2 S1 O1 105.5(2) . . ?
O3 S1 O1 100.38(19) . . ?
S1 O1 Zn1 120.09(19) . . ?
S1 O3 Zn1 123.8(2) . 3 ?
N1 C1 N3 120.4(5) . . ?
N1 C1 N2 120.6(5) . . ?
N3 C1 N2 119.0(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.084
_exptl_crystal_recrystallization_method hydrothermal
_chemical_properties_physical    Heat-sensitive
