# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1012510'
_audit_update_record             
;
2014-07-07 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_audit_creation_date             2014-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'H12 O6 Zn, 2(H O4 S), 2(H2 O)'
_chemical_formula_sum            ?
_chemical_formula_weight         ?
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.265(7)
_cell_length_b                   12.524(16)
_cell_length_c                   9.236(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.60(5)
_cell_angle_gamma                90
_cell_volume                     694.5(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2018
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_shelx_estimated_absorpt_T_max   0.673
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3904
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.253
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.036161
_diffrn_orient_matrix_UB_12      -0.128347
_diffrn_orient_matrix_UB_13      0.099825
_diffrn_orient_matrix_UB_21      -0.053736
_diffrn_orient_matrix_UB_22      -0.044940
_diffrn_orient_matrix_UB_23      -0.038314
_diffrn_orient_matrix_UB_31      0.083558
_diffrn_orient_matrix_UB_32      -0.057255
_diffrn_orient_matrix_UB_33      -0.050034
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.825
_reflns_Friedel_fraction_max     0.841
_reflns_number_gt                1962
_reflns_number_total             2231
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.299
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.17(10)
_refine_ls_extinction_coef       0.019(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2231
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1852P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.2197
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1S(H1SA,H1SB), O2S(H2SA,H2SB)
2.b Rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B)
2.c Idealised tetrahedral OH refined as rotating group:
 O7(H7), O12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5003(2) 0.41572(15) 0.75017(15) 0.0208(6) Uani 1 1 d . . . . .
S1 S 0.2389(5) 0.5526(2) 0.1575(3) 0.0224(9) Uani 1 1 d . . . . .
S2 S 0.2403(5) 0.7782(2) 0.6572(3) 0.0213(8) Uani 1 1 d . . . . .
O1S O 0.1470(18) 1.0693(10) 0.6176(13) 0.047(3) Uani 1 1 d . . . . .
H1SA H 0.0629 1.0751 0.6749 0.071 Uiso 1 1 d G . . . .
H1SB H 0.1434 1.0053 0.5862 0.071 Uiso 1 1 d G . . . .
O1 O 0.5362(14) 0.5278(8) 0.5863(7) 0.028(2) Uani 1 1 d . . . . .
H1A H 0.4825 0.5915 0.6000 0.042 Uiso 1 1 d GR . . . .
H1B H 0.4650 0.5072 0.4928 0.042 Uiso 1 1 d GR . . . .
O2S O 0.1389(17) 0.2658(11) 0.1151(11) 0.047(3) Uani 1 1 d . . . . .
H2SA H 0.2710 0.2582 0.1723 0.070 Uiso 1 1 d G . . . .
H2SB H 0.1181 0.2238 0.0400 0.070 Uiso 1 1 d G . . . .
O2 O 0.3321(12) 0.3079(9) 0.5788(8) 0.026(2) Uani 1 1 d . . . . .
H2A H 0.3918 0.3064 0.5013 0.040 Uiso 1 1 d GR . . . .
H2B H 0.1877 0.3248 0.5397 0.040 Uiso 1 1 d GR . . . .
O3 O 0.8010(12) 0.3478(8) 0.7486(9) 0.026(2) Uani 1 1 d . . . . .
H3A H 0.8923 0.3443 0.8397 0.040 Uiso 1 1 d GR . . . .
H3B H 0.8651 0.3852 0.6931 0.040 Uiso 1 1 d GR . . . .
O4 O 0.2000(14) 0.4839(9) 0.7493(9) 0.030(2) Uani 1 1 d . . . . .
H4A H 0.1914 0.5522 0.7216 0.045 Uiso 1 1 d GR . . . .
H4B H 0.1780 0.4816 0.8403 0.045 Uiso 1 1 d GR . . . .
O5 O 0.4683(13) 0.3051(7) 0.9137(9) 0.030(2) Uani 1 1 d . . . . .
H5A H 0.5571 0.3211 1.0033 0.045 Uiso 1 1 d GR . . . .
H5B H 0.5023 0.2404 0.8911 0.045 Uiso 1 1 d GR . . . .
O6 O 0.6636(13) 0.5244(9) 0.9217(9) 0.033(2) Uani 1 1 d . . . . .
H6A H 0.5677 0.5548 0.9577 0.049 Uiso 1 1 d GR . . . .
H6B H 0.7315 0.5720 0.8852 0.049 Uiso 1 1 d GR . . . .
O7 O 0.1201(15) 0.4805(8) 0.0281(9) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.2025 0.4312 0.0211 0.049 Uiso 1 1 calc GR . . . .
O8 O 0.0901(14) 0.6440(10) 0.1606(11) 0.036(2) Uani 1 1 d . . . . .
O9 O 0.2815(15) 0.4937(10) 0.2954(9) 0.044(3) Uani 1 1 d . . . . .
O10 O 0.4524(14) 0.5918(7) 0.1351(10) 0.032(2) Uani 1 1 d . . . . .
O11 O 0.1271(14) 0.8468(7) 0.5304(8) 0.0288(19) Uani 1 1 d . . . . .
O12 O 0.4482(12) 0.7379(7) 0.6337(11) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.4890 0.6846 0.6859 0.046 Uiso 1 1 calc GR . . . .
O13 O 0.2861(15) 0.8395(11) 0.7983(9) 0.044(3) Uani 1 1 d . . . . .
O14 O 0.0937(13) 0.6869(10) 0.6617(10) 0.036(2) Uani 1 1 d . . . . .


_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 2.123(8) . ?
Zn1 O2 2.118(9) . ?
Zn1 O3 2.071(8) . ?
Zn1 O4 2.064(9) . ?
Zn1 O5 2.101(8) . ?
Zn1 O6 2.118(9) . ?
S1 O7 1.512(9) . ?
S1 O8 1.482(11) . ?
S1 O9 1.430(11) . ?
S1 O10 1.494(9) . ?
S2 O11 1.462(9) . ?
S2 O12 1.470(9) . ?
S2 O13 1.469(11) . ?
S2 O14 1.475(12) . ?
O1S H1SA 0.8501 . ?
O1S H1SB 0.8498 . ?
O1 H1A 0.8889 . ?
O1 H1B 0.8895 . ?
O2S H2SA 0.8502 . ?
O2S H2SB 0.8500 . ?
O2 H2A 0.8974 . ?
O2 H2B 0.8981 . ?
O3 H3A 0.8731 . ?
O3 H3B 0.8723 . ?
O4 H4A 0.8899 . ?
O4 H4B 0.8899 . ?
O5 H5A 0.8784 . ?
O5 H5B 0.8778 . ?
O6 H6A 0.8546 . ?
O6 H6B 0.8548 . ?
O7 H7 0.8200 . ?
O12 H12 0.8200 . ?

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
O2 Zn1 O1 91.1(4) . . ?
O3 Zn1 O1 89.1(3) . . ?
O3 Zn1 O2 89.5(3) . . ?
O3 Zn1 O5 90.4(4) . . ?
O3 Zn1 O6 91.3(4) . . ?
O4 Zn1 O1 90.3(4) . . ?
O4 Zn1 O2 90.2(4) . . ?
O4 Zn1 O3 179.4(5) . . ?
O4 Zn1 O5 90.1(3) . . ?
O4 Zn1 O6 89.0(4) . . ?
O5 Zn1 O1 179.4(4) . . ?
O5 Zn1 O2 89.3(4) . . ?
O5 Zn1 O6 90.6(4) . . ?
O6 Zn1 O1 88.9(4) . . ?
O6 Zn1 O2 179.1(4) . . ?
O8 S1 O7 107.8(6) . . ?
O8 S1 O10 110.0(6) . . ?
O9 S1 O7 108.7(7) . . ?
O9 S1 O8 109.9(6) . . ?
O9 S1 O10 110.3(6) . . ?
O10 S1 O7 110.2(6) . . ?
O11 S2 O12 109.3(6) . . ?
O11 S2 O13 109.3(7) . . ?
O11 S2 O14 108.3(6) . . ?
O12 S2 O14 108.8(6) . . ?
O13 S2 O12 110.7(6) . . ?
O13 S2 O14 110.2(6) . . ?
H1SA O1S H1SB 109.5 . . ?
Zn1 O1 H1A 111.7 . . ?
Zn1 O1 H1B 112.0 . . ?
H1A O1 H1B 107.1 . . ?
H2SA O2S H2SB 109.5 . . ?
Zn1 O2 H2A 112.2 . . ?
Zn1 O2 H2B 112.3 . . ?
H2A O2 H2B 106.6 . . ?
Zn1 O3 H3A 111.1 . . ?
Zn1 O3 H3B 110.9 . . ?
H3A O3 H3B 108.0 . . ?
Zn1 O4 H4A 112.2 . . ?
Zn1 O4 H4B 111.7 . . ?
H4A O4 H4B 106.9 . . ?
Zn1 O5 H5A 111.2 . . ?
Zn1 O5 H5B 111.0 . . ?
H5A O5 H5B 107.6 . . ?
Zn1 O6 H6A 109.5 . . ?
Zn1 O6 H6B 110.0 . . ?
H6A O6 H6B 109.2 . . ?
S1 O7 H7 109.5 . . ?
S2 O12 H12 109.5 . . ?


