# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431807'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O2W    ..  O2W     ..       2.43 Ang.
RESPONSE: O atom of water molecule is disordered and hydrogen atoms were not located on Fourier map.
;
_vrf_PLAT306_1                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check
RESPONSE: H atoms were not located on Fourier map hence the oxygen is present as an isolated atom.
;
_vrf_PLAT306_1_2                 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W Check
RESPONSE: H atoms were not located on Fourier map hence the oxygen is present as an isolated atom.
;
_vrf_PLAT430_1_2                 
;
PROBLEM: Short Inter D...A Contact  O1W    ..  O2W     ..       2.59 Ang.
RESPONSE: O atom of water molecule is disordered and hydrogen atoms were not located on Fourier map.
;
# Added during the CSD deposition process: Wednesday 27 September 2017 06:19 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Zn2(SO3)2(C2O4)0.5(C6N2H13)].(H2O)2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7  H17  N2  O10  S2  Zn2'
_chemical_formula_sum            'C7 H17 N2 O10 S2 Zn2'
_chemical_formula_weight         484.08

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   8.6184(7)
_cell_length_b                   23.503(2)
_cell_length_c                   8.0444(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.128(4)
_cell_angle_gamma                90
_cell_volume                     1487.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4524
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      30.5

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    3.561
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5414
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25327
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.590
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4524
_reflns_number_gt                3933
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+0.7605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4524
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_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_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 0.34483(2) 0.10220(2) 0.87313(3) 0.01876(6) Uani 1 1 d . . . . .
Zn2 Zn 0.51557(3) 0.24210(2) 0.51518(3) 0.01993(7) Uani 1 1 d . . . . .
S2 S 0.65845(5) 0.15980(2) 0.85067(6) 0.01679(9) Uani 1 1 d . . . . .
S1 S 0.28647(5) 0.18826(2) 1.14648(6) 0.01950(9) Uani 1 1 d . . . . .
N2 N -0.16039(19) 0.13417(8) 0.3548(2) 0.0249(3) Uani 1 1 d . . . . .
H2 H -0.2645 0.1412 0.2454 0.030 Uiso 1 1 calc R U . . .
N1 N 0.10926(18) 0.11637(6) 0.6383(2) 0.0175(3) Uani 1 1 d . . . . .
O1 O 0.27275(18) 0.12936(6) 1.0632(2) 0.0274(3) Uani 1 1 d . . . . .
O4 O 0.47125(17) 0.14310(7) 0.75253(19) 0.0301(3) Uani 1 1 d . . . . .
O7 O 0.57619(16) 0.06776(6) 1.07390(19) 0.0252(3) Uani 1 1 d . . . . .
O5 O 0.68395(16) 0.20094(6) 0.71894(18) 0.0230(3) Uani 1 1 d . . . . .
O3 O 0.46229(18) 0.19021(6) 0.30517(19) 0.0278(3) Uani 1 1 d . . . . .
O6 O 0.66776(17) 0.19512(6) 1.01375(18) 0.0251(3) Uani 1 1 d . . . . .
O2 O 0.30137(17) 0.22879(6) 1.0056(2) 0.0264(3) Uani 1 1 d . . . . .
C1 C 0.5786(2) 0.01496(8) 1.0711(2) 0.0188(3) Uani 1 1 d . . . . .
C5 C -0.2017(2) 0.09842(9) 0.4841(3) 0.0278(4) Uani 1 1 d . . . . .
H5A H -0.2513 0.0627 0.4268 0.033 Uiso 1 1 calc R U . . .
H5B H -0.2831 0.1179 0.5189 0.033 Uiso 1 1 calc R U . . .
C3 C -0.0352(2) 0.10366(10) 0.3024(3) 0.0286(4) Uani 1 1 d . . . . .
H3A H -0.0106 0.1260 0.2146 0.034 Uiso 1 1 calc R U . . .
H3B H -0.0811 0.0672 0.2477 0.034 Uiso 1 1 calc R U . . .
C4 C -0.0374(2) 0.08738(10) 0.6522(3) 0.0311(5) Uani 1 1 d . . . . .
H4A H -0.0504 0.1008 0.7598 0.037 Uiso 1 1 calc R U . . .
H4B H -0.0159 0.0468 0.6656 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0707(3) 0.17777(9) 0.6126(3) 0.0357(5) Uani 1 1 d . . . . .
H6A H 0.1666 0.1976 0.6057 0.043 Uiso 1 1 calc R U . . .
H6B H 0.0545 0.1924 0.7171 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1269(3) 0.09485(11) 0.4750(3) 0.0335(5) Uani 1 1 d . . . . .
H2A H 0.1537 0.0546 0.4902 0.040 Uiso 1 1 calc R U . . .
H2B H 0.2205 0.1143 0.4618 0.040 Uiso 1 1 calc R U . . .
C7 C -0.0872(3) 0.18961(9) 0.4413(3) 0.0332(5) Uani 1 1 d . . . . .
H7A H -0.1696 0.2103 0.4714 0.040 Uiso 1 1 calc R U . . .
H7B H -0.0583 0.2126 0.3578 0.040 Uiso 1 1 calc R U . . .
O8 O 0.30275(16) 0.01655(6) 0.8265(2) 0.0270(3) Uani 1 1 d . . . . .
O1W O 0.8489(7) -0.02300(13) 0.8584(6) 0.1420(19) Uani 1 1 d . . . . .
O2W O 0.5723(7) 0.02663(18) 0.6398(8) 0.165(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 1.9766(14) . ?
Zn1 O4 1.9790(14) . ?
Zn1 O8 2.0527(14) . ?
Zn1 O7 2.1463(13) . ?
Zn1 N1 2.1602(14) . ?
Zn2 O2 1.9406(14) 4_565 ?
Zn2 O5 1.9452(13) . ?
Zn2 O6 1.9773(14) 4_565 ?
Zn2 O3 1.9795(14) . ?
S2 O5 1.5155(14) . ?
S2 O6 1.5267(14) . ?
S2 O4 1.5293(14) . ?
S1 O1 1.5214(14) . ?
S1 O2 1.5255(15) . ?
S1 O3 1.5318(14) 1_556 ?
N2 C5 1.489(3) . ?
N2 C7 1.490(3) . ?
N2 C3 1.493(3) . ?
N1 C2 1.472(3) . ?
N1 C6 1.476(2) . ?
N1 C4 1.480(2) . ?
O7 C1 1.241(2) . ?
O3 S1 1.5318(14) 1_554 ?
O6 Zn2 1.9773(14) 4_566 ?
O2 Zn2 1.9405(14) 4_566 ?
C1 O8 1.258(2) 3_657 ?
C1 C1 1.540(3) 3_657 ?
C5 C4 1.528(3) . ?
C3 C2 1.528(3) . ?
C6 C7 1.515(3) . ?
O8 C1 1.258(2) 3_657 ?

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 O4 129.22(7) . . ?
O1 Zn1 O8 111.72(6) . . ?
O4 Zn1 O8 118.58(7) . . ?
O1 Zn1 O7 91.65(6) . . ?
O4 Zn1 O7 91.37(6) . . ?
O8 Zn1 O7 78.93(5) . . ?
O1 Zn1 N1 98.42(6) . . ?
O4 Zn1 N1 90.30(6) . . ?
O8 Zn1 N1 87.64(5) . . ?
O7 Zn1 N1 165.51(6) . . ?
O2 Zn2 O5 125.35(6) 4_565 . ?
O2 Zn2 O6 111.05(6) 4_565 4_565 ?
O5 Zn2 O6 96.19(6) . 4_565 ?
O2 Zn2 O3 107.36(6) 4_565 . ?
O5 Zn2 O3 104.22(6) . . ?
O6 Zn2 O3 112.20(6) 4_565 . ?
O5 S2 O6 106.38(8) . . ?
O5 S2 O4 103.10(8) . . ?
O6 S2 O4 104.89(8) . . ?
O1 S1 O2 104.83(8) . . ?
O1 S1 O3 105.46(8) . 1_556 ?
O2 S1 O3 104.21(8) . 1_556 ?
C5 N2 C7 110.10(17) . . ?
C5 N2 C3 109.44(17) . . ?
C7 N2 C3 109.58(16) . . ?
C2 N1 C6 108.09(18) . . ?
C2 N1 C4 108.20(17) . . ?
C6 N1 C4 108.08(17) . . ?
C2 N1 Zn1 108.93(11) . . ?
C6 N1 Zn1 110.51(11) . . ?
C4 N1 Zn1 112.90(12) . . ?
S1 O1 Zn1 129.96(9) . . ?
S2 O4 Zn1 123.20(9) . . ?
C1 O7 Zn1 112.38(11) . . ?
S2 O5 Zn2 129.43(8) . . ?
S1 O3 Zn2 122.34(8) 1_554 . ?
S2 O6 Zn2 127.51(8) . 4_566 ?
S1 O2 Zn2 123.94(8) . 4_566 ?
O7 C1 O8 126.27(17) . 3_657 ?
O7 C1 C1 116.98(19) . 3_657 ?
O8 C1 C1 116.8(2) 3_657 3_657 ?
N2 C5 C4 108.33(15) . . ?
N2 C3 C2 107.85(16) . . ?
N1 C4 C5 111.44(17) . . ?
N1 C6 C7 111.96(17) . . ?
N1 C2 C3 112.00(16) . . ?
N2 C7 C6 108.37(16) . . ?
C1 O8 Zn1 114.96(12) 3_657 . ?

_refine_diff_density_max         0.589
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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 1531878'
_audit_update_record             
;
2017-02-09 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Cadmium Sulfite-Oxalate Piperazine'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6  H16  Cd2  N2  O12  S2'
_chemical_formula_sum            'C6 H16 Cd2 N2 O12 S2'
_chemical_formula_weight         597.13

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'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.2237(2)
_cell_length_b                   8.0397(3)
_cell_length_c                   16.7299(6)
_cell_angle_alpha                86.119(2)
_cell_angle_beta                 87.147(3)
_cell_angle_gamma                71.784(2)
_cell_volume                     792.97(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5024
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      30.45

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.501
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    3.009
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6168
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15470
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.671
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4824
_reflns_number_gt                4094
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'ShelXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+0.5244P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_secondary   'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4824
_refine_ls_number_parameters     235
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.039
_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_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
Cd1 Cd -0.10857(4) 0.80844(3) 0.77135(2) 0.01038(8) Uani 1 1 d . . . . .
Cd2 Cd 0.25259(4) 1.03893(3) 0.86398(2) 0.01053(8) Uani 1 1 d . . . . .
S2 S 0.76123(15) 0.96125(11) 0.93804(5) 0.00969(16) Uani 1 1 d . . . . .
S1 S 0.12157(17) 0.37768(12) 0.76729(6) 0.01392(18) Uani 1 1 d . . . . .
O5 O 0.0525(5) 0.5322(3) 0.82169(17) 0.0157(5) Uani 1 1 d . . . . .
O6 O 0.3555(5) 0.2666(4) 0.79536(18) 0.0179(6) Uani 1 1 d . . . . .
O3 O 0.0762(5) 0.7366(4) 0.65051(17) 0.0179(6) Uani 1 1 d . . . . .
O9 O 0.7648(5) 0.8466(3) 1.01472(16) 0.0125(5) Uani 1 1 d . . . . .
O1 O 0.2670(5) 0.8564(4) 0.76361(17) 0.0187(6) Uani 1 1 d . . . . .
O10 O 0.9992(4) 0.8928(4) 0.89982(17) 0.0151(5) Uani 1 1 d . . . . .
O8 O 0.6247(4) 0.8955(3) 0.87974(15) 0.0115(5) Uani 1 1 d . . . . .
O7 O -0.0228(5) 0.2618(4) 0.79796(19) 0.0199(6) Uani 1 1 d . . . . .
O2 O 0.6072(5) 0.7531(4) 0.70157(18) 0.0207(6) Uani 1 1 d . . . . .
O1W O -0.2477(5) 1.0939(4) 0.71886(18) 0.0169(6) Uani 1 1 d D . . . .
O4 O 0.3846(6) 0.6991(6) 0.5728(2) 0.0370(9) Uani 1 1 d . . . . .
C2 C 0.2785(6) 0.7349(5) 0.6374(2) 0.0163(7) Uani 1 1 d . . . . .
N2 N 0.8322(6) 0.6278(6) 0.5438(2) 0.0299(9) Uani 1 1 d . . . . .
H2A H 0.9180 0.6725 0.5713 0.036 Uiso 1 1 calc R U . . .
H2B H 0.6881 0.6823 0.5568 0.036 Uiso 1 1 calc R U . . .
C1 C 0.3994(6) 0.7839(5) 0.7079(2) 0.0133(7) Uani 1 1 d . . . . .
C5 C 0.8718(8) 0.6596(8) 0.4565(3) 0.0324(11) Uani 1 1 d . . . . .
H5A H 0.8420 0.7842 0.4439 0.039 Uiso 1 1 calc R U . . .
H5B H 0.7701 0.6198 0.4262 0.039 Uiso 1 1 calc R U . . .
C6 C 0.8854(8) 0.4383(7) 0.5663(3) 0.0292(10) Uani 1 1 d D . . . .
H6A H 0.7847 0.3910 0.5393 0.035 Uiso 1 1 calc DR U . . .
H6B H 0.8611 0.4221 0.6236 0.035 Uiso 1 1 calc R U . . .
O2WA O 0.336(3) 0.9761(15) 0.4481(7) 0.091(6) Uani 0.60(2) 1 d DG . P A 1
H2WA H 0.2981 0.9532 0.4030 0.136 Uiso 0.60(2) 1 d DG U P A 1
H2WB H 0.3300 0.8955 0.4830 0.136 Uiso 0.60(2) 1 d DG U P A 1
O2WB O 0.152(3) 0.9760(17) 0.4562(10) 0.082(7) Uani 0.40(2) 1 d DG . P A 2
H2WC H 0.2112 0.8672 0.4513 0.124 Uiso 0.4033 1 d D U P A 2
H2WD H 0.0110 1.0058 0.4518 0.124 Uiso 0.4033 1 d D U P A 2
N1 N 0.3392(6) 0.4671(4) 0.9500(2) 0.0146(6) Uani 1 1 d . . . . .
H1A H 0.3601 0.3536 0.9617 0.017 Uiso 1 1 calc R U . . .
H1B H 0.2313 0.5045 0.9141 0.017 Uiso 1 1 calc R U . . .
C3 C 0.5532(7) 0.4907(6) 0.9149(2) 0.0171(7) Uani 1 1 d . . . . .
H3A H 0.5278 0.6129 0.8979 0.020 Uiso 1 1 calc R U . . .
H3B H 0.6010 0.4213 0.8682 0.020 Uiso 1 1 calc R U . . .
C4 C 0.2648(7) 0.5656(6) 1.0240(3) 0.0197(8) Uani 1 1 d . . . . .
H4A H 0.1283 0.5444 1.0464 0.024 Uiso 1 1 calc R U . . .
H4B H 0.2301 0.6903 1.0107 0.024 Uiso 1 1 calc R U . . .
H1WA H -0.378(5) 1.148(9) 0.735(4) 0.07(3) Uiso 1 1 d D . . . .
H1WB H -0.169(9) 1.152(7) 0.733(4) 0.05(2) Uiso 1 1 d 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
Cd1 O5 2.255(3) . ?
Cd1 O3 2.292(3) . ?
Cd1 O1W 2.313(3) . ?
Cd1 O2 2.336(3) 1_455 ?
Cd1 O8 2.383(3) 1_455 ?
Cd1 O10 2.481(3) 1_455 ?
Cd1 O1 2.481(3) . ?
Cd2 O8 2.261(3) . ?
Cd2 O9 2.268(3) 2_677 ?
Cd2 O10 2.279(3) 1_455 ?
Cd2 O1 2.284(3) . ?
Cd2 O7 2.317(3) 1_565 ?
Cd2 O6 2.335(3) 1_565 ?
Cd2 S1 2.9742(10) 1_565 ?
S2 O9 1.525(3) . ?
S2 O10 1.533(3) . ?
S2 O8 1.545(3) . ?
S1 O6 1.528(3) . ?
S1 O5 1.529(3) . ?
S1 O7 1.534(3) . ?
S1 Cd2 2.9741(10) 1_545 ?
O6 Cd2 2.335(3) 1_545 ?
O3 C2 1.263(4) . ?
O9 Cd2 2.269(3) 2_677 ?
O1 C1 1.258(5) . ?
O10 Cd2 2.279(3) 1_655 ?
O10 Cd1 2.481(3) 1_655 ?
O8 Cd1 2.383(3) 1_655 ?
O7 Cd2 2.317(3) 1_545 ?
O2 C1 1.239(5) . ?
O2 Cd1 2.336(3) 1_655 ?
O1W H1WA 0.84(2) . ?
O1W H1WB 0.827(14) . ?
O4 C2 1.240(5) . ?
C2 C1 1.566(5) . ?
N2 C6 1.480(7) . ?
N2 C5 1.487(7) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
C5 C6 1.512(7) 2_766 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C5 1.512(7) 2_766 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O2WA H2WA 0.8496 . ?
O2WA H2WB 0.8502 . ?
O2WB H2WC 0.8443 . ?
O2WB H2WD 0.8380 . ?
N1 C3 1.490(5) . ?
N1 C4 1.490(5) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C3 C4 1.505(6) 2_667 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C3 1.505(6) 2_667 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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 Cd1 O3 90.32(11) . . ?
O5 Cd1 O1W 175.84(10) . . ?
O3 Cd1 O1W 87.91(11) . . ?
O5 Cd1 O2 97.22(11) . 1_455 ?
O3 Cd1 O2 79.68(10) . 1_455 ?
O1W Cd1 O2 86.16(11) . 1_455 ?
O5 Cd1 O8 95.67(10) . 1_455 ?
O3 Cd1 O8 167.05(9) . 1_455 ?
O1W Cd1 O8 86.82(10) . 1_455 ?
O2 Cd1 O8 88.16(9) 1_455 1_455 ?
O5 Cd1 O10 84.11(10) . 1_455 ?
O3 Cd1 O10 134.18(9) . 1_455 ?
O1W Cd1 O10 94.43(10) . 1_455 ?
O2 Cd1 O10 146.13(9) 1_455 1_455 ?
O8 Cd1 O10 58.13(8) 1_455 1_455 ?
O5 Cd1 O1 89.91(10) . . ?
O3 Cd1 O1 67.74(9) . . ?
O1W Cd1 O1 85.94(10) . . ?
O2 Cd1 O1 146.70(10) 1_455 . ?
O8 Cd1 O1 123.58(9) 1_455 . ?
O10 Cd1 O1 66.81(9) 1_455 . ?
O8 Cd2 O9 89.78(9) . 2_677 ?
O8 Cd2 O10 118.27(10) . 1_455 ?
O9 Cd2 O10 94.38(10) 2_677 1_455 ?
O8 Cd2 O1 86.95(10) . . ?
O9 Cd2 O1 163.99(10) 2_677 . ?
O10 Cd2 O1 73.54(10) 1_455 . ?
O8 Cd2 O7 148.01(10) . 1_565 ?
O9 Cd2 O7 100.43(10) 2_677 1_565 ?
O10 Cd2 O7 91.32(10) 1_455 1_565 ?
O1 Cd2 O7 90.51(11) . 1_565 ?
O8 Cd2 O6 88.24(10) . 1_565 ?
O9 Cd2 O6 93.69(10) 2_677 1_565 ?
O10 Cd2 O6 152.27(10) 1_455 1_565 ?
O1 Cd2 O6 101.86(11) . 1_565 ?
O7 Cd2 O6 61.11(10) 1_565 1_565 ?
O8 Cd2 S1 118.53(7) . 1_565 ?
O9 Cd2 S1 96.94(7) 2_677 1_565 ?
O10 Cd2 S1 121.93(7) 1_455 1_565 ?
O1 Cd2 S1 98.39(8) . 1_565 ?
O7 Cd2 S1 30.61(7) 1_565 1_565 ?
O6 Cd2 S1 30.55(7) 1_565 1_565 ?
O9 S2 O10 105.51(16) . . ?
O9 S2 O8 104.30(15) . . ?
O10 S2 O8 100.41(15) . . ?
O6 S1 O5 104.44(16) . . ?
O6 S1 O7 101.14(16) . . ?
O5 S1 O7 104.67(17) . . ?
O6 S1 Cd2 50.95(11) . 1_545 ?
O5 S1 Cd2 110.72(11) . 1_545 ?
O7 S1 Cd2 50.29(11) . 1_545 ?
S1 O5 Cd1 120.98(16) . . ?
S1 O6 Cd2 98.50(14) . 1_545 ?
C2 O3 Cd1 122.1(2) . . ?
S2 O9 Cd2 120.17(14) . 2_677 ?
C1 O1 Cd2 139.5(2) . . ?
C1 O1 Cd1 115.9(2) . . ?
Cd2 O1 Cd1 104.59(11) . . ?
S2 O10 Cd2 129.50(16) . 1_655 ?
S2 O10 Cd1 97.98(13) . 1_655 ?
Cd2 O10 Cd1 104.74(11) 1_655 1_655 ?
S2 O8 Cd2 120.04(14) . . ?
S2 O8 Cd1 101.72(13) . 1_655 ?
Cd2 O8 Cd1 123.96(11) . 1_655 ?
S1 O7 Cd2 99.10(14) . 1_545 ?
C1 O2 Cd1 137.7(3) . 1_655 ?
Cd1 O1W H1WA 114(5) . . ?
Cd1 O1W H1WB 110(5) . . ?
H1WA O1W H1WB 104(4) . . ?
O4 C2 O3 124.5(4) . . ?
O4 C2 C1 118.7(3) . . ?
O3 C2 C1 116.8(3) . . ?
C6 N2 C5 111.6(4) . . ?
C6 N2 H2A 109.3 . . ?
C5 N2 H2A 109.3 . . ?
C6 N2 H2B 109.3 . . ?
C5 N2 H2B 109.3 . . ?
H2A N2 H2B 108.0 . . ?
O2 C1 O1 128.3(3) . . ?
O2 C1 C2 117.6(3) . . ?
O1 C1 C2 114.0(3) . . ?
N2 C5 C6 109.3(4) . 2_766 ?
N2 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 2_766 . ?
N2 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 2_766 . ?
H5A C5 H5B 108.3 . . ?
N2 C6 C5 110.9(4) . 2_766 ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 2_766 . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 2_766 . ?
H6A C6 H6B 108.1 . . ?
H2WA O2WA H2WB 109.5 . . ?
H2WC O2WB H2WD 111.2 . . ?
C3 N1 C4 111.5(3) . . ?
C3 N1 H1A 109.3 . . ?
C4 N1 H1A 109.3 . . ?
C3 N1 H1B 109.3 . . ?
C4 N1 H1B 109.3 . . ?
H1A N1 H1B 108.0 . . ?
N1 C3 C4 110.0(3) . 2_667 ?
N1 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 2_667 . ?
N1 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 2_667 . ?
H3A C3 H3B 108.2 . . ?
N1 C4 C3 110.7(3) . 2_667 ?
N1 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 2_667 . ?
N1 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 2_667 . ?
H4A C4 H4B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 S1 O5 Cd1 136.28(18) . . . . ?
O7 S1 O5 Cd1 -117.84(18) . . . . ?
Cd2 S1 O5 Cd1 -170.46(11) 1_545 . . . ?
O5 S1 O6 Cd2 105.17(15) . . . 1_545 ?
O7 S1 O6 Cd2 -3.33(17) . . . 1_545 ?
O10 S2 O9 Cd2 110.51(17) . . . 2_677 ?
O8 S2 O9 Cd2 -144.17(16) . . . 2_677 ?
O9 S2 O10 Cd2 -123.7(2) . . . 1_655 ?
O8 S2 O10 Cd2 128.2(2) . . . 1_655 ?
O9 S2 O10 Cd1 119.68(13) . . . 1_655 ?
O8 S2 O10 Cd1 11.52(15) . . . 1_655 ?
O9 S2 O8 Cd2 97.59(17) . . . . ?
O10 S2 O8 Cd2 -153.30(16) . . . . ?
O9 S2 O8 Cd1 -121.25(13) . . . 1_655 ?
O10 S2 O8 Cd1 -12.14(15) . . . 1_655 ?
O6 S1 O7 Cd2 3.36(17) . . . 1_545 ?
O5 S1 O7 Cd2 -104.95(15) . . . 1_545 ?
Cd1 O3 C2 O4 -179.0(4) . . . . ?
Cd1 O3 C2 C1 0.1(5) . . . . ?
Cd1 O2 C1 O1 -4.3(7) 1_655 . . . ?
Cd1 O2 C1 C2 173.1(3) 1_655 . . . ?
Cd2 O1 C1 O2 21.4(7) . . . . ?
Cd1 O1 C1 O2 -161.9(3) . . . . ?
Cd2 O1 C1 C2 -156.0(3) . . . . ?
Cd1 O1 C1 C2 20.6(4) . . . . ?
O4 C2 C1 O2 -13.3(6) . . . . ?
O3 C2 C1 O2 167.4(4) . . . . ?
O4 C2 C1 O1 164.4(4) . . . . ?
O3 C2 C1 O1 -14.8(5) . . . . ?
C6 N2 C5 C6 -57.0(5) . . . 2_766 ?
C5 N2 C6 C5 57.8(5) . . . 2_766 ?
C4 N1 C3 C4 56.9(5) . . . 2_667 ?
C3 N1 C4 C3 -57.2(5) . . . 2_667 ?

_refine_diff_density_max         2.259
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.203


_exptl_crystal_recrystallization_method heating
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1431808'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[C4N2H12]0.5[Zn2(SO3)2(C2O4)0.5(H2O)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H10 N O10 S2 Zn2'
_chemical_formula_sum            'C3 H10 N O10 S2 Zn2'
_chemical_formula_weight         414.98

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_space_group_name_Hall           '-P 4n 2n'

_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.
;

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

_cell_length_a                   11.091(2)
_cell_length_b                   11.091(2)
_cell_length_c                   8.915(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1096.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    934
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      30.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.513
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    4.804
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5708
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7950
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.597
_diffrn_reflns_theta_max         30.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             934
_reflns_number_gt                764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.8628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         934
_refine_ls_number_parameters     61
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.132
_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_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
Zn2 Zn 0.5000 0.0000 0.2500 0.0115(2) Uani 1 4 d S T P . .
Zn1 Zn 0.82245(6) -0.17755(6) 0.0000 0.0106(2) Uani 1 4 d S T P . .
S1 S 0.68336(13) 0.06862(12) 0.0000 0.0120(3) Uani 1 2 d S T P . .
O2 O 0.6086(3) 0.1087(3) 0.1373(3) 0.0144(5) Uani 1 1 d . . . . .
O1 O 0.6737(4) -0.0668(4) 0.0000 0.0154(8) Uani 1 2 d S T P . .
O1W O 0.7370(3) -0.2630(3) 0.1786(5) 0.0179(9) Uani 1 2 d S T P . .
C1 C 1.0000 0.0000 0.0851(8) 0.0146(15) Uani 1 4 d S T P . .
O4 O 0.9287(3) -0.0713(3) 0.1484(5) 0.0272(11) Uani 1 2 d S T P . .
N1 N 0.9115(8) 0.9115(8) 0.5000 0.145(12) Uani 1 4 d DS T P . .
H1A H 0.9031 0.9031 0.5987 0.174 Uiso 0.5 2 calc R U P . .
H1B H 0.8609 0.8609 0.4547 0.174 Uiso 0.5 2 calc R U P . .
C2 C 0.8854(10) 1.0352(10) 0.4558(13) 0.064(5) Uani 0.5 1 d D . P . .
H2A H 0.8015 1.0542 0.4756 0.077 Uiso 0.5 1 calc R U P . .
H2B H 0.9005 1.0459 0.3495 0.077 Uiso 0.5 1 calc R U P . .
H1W H 0.695(5) -0.223(5) 0.227(6) 0.040(18) Uiso 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
Zn2 O2 1.978(3) 2_655 ?
Zn2 O2 1.978(3) 16_666 ?
Zn2 O2 1.978(3) 15_656 ?
Zn2 O2 1.978(3) . ?
Zn1 O1 2.056(4) 13_645 ?
Zn1 O1 2.056(4) . ?
Zn1 O1W 2.081(4) 10 ?
Zn1 O1W 2.081(4) . ?
Zn1 O4 2.128(4) 10 ?
Zn1 O4 2.128(4) . ?
S1 O1 1.506(4) . ?
S1 O2 1.543(3) 10 ?
S1 O2 1.543(3) . ?
C1 O4 1.252(5) . ?
C1 O4 1.252(5) 2_755 ?
C1 C1 1.518(15) 9_755 ?
N1 C2 1.457(11) 13 ?
N1 C2 1.457(11) . ?
C2 C2 1.474(19) 5_776 ?

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 Zn2 O2 104.96(7) 2_655 16_666 ?
O2 Zn2 O2 104.96(7) 2_655 15_656 ?
O2 Zn2 O2 118.93(15) 16_666 15_656 ?
O2 Zn2 O2 118.93(15) 2_655 . ?
O2 Zn2 O2 104.96(7) 16_666 . ?
O2 Zn2 O2 104.96(7) 15_656 . ?
O1 Zn1 O1 163.3(2) 13_645 . ?
O1 Zn1 O1W 84.65(8) 13_645 10 ?
O1 Zn1 O1W 84.65(8) . 10 ?
O1 Zn1 O1W 84.65(8) 13_645 . ?
O1 Zn1 O1W 84.65(8) . . ?
O1W Zn1 O1W 99.9(3) 10 . ?
O1 Zn1 O4 96.52(9) 13_645 10 ?
O1 Zn1 O4 96.52(9) . 10 ?
O1W Zn1 O4 91.64(17) 10 10 ?
O1W Zn1 O4 168.50(18) . 10 ?
O1 Zn1 O4 96.52(9) 13_645 . ?
O1 Zn1 O4 96.52(9) . . ?
O1W Zn1 O4 168.51(18) 10 . ?
O1W Zn1 O4 91.63(17) . . ?
O4 Zn1 O4 76.9(2) 10 . ?
O1 S1 O2 104.41(16) . 10 ?
O1 S1 O2 104.41(16) . . ?
O2 S1 O2 104.9(2) 10 . ?
S1 O2 Zn2 123.69(17) . . ?
S1 O1 Zn1 122.6(3) . . ?
O4 C1 O4 126.5(7) . 2_755 ?
O4 C1 C1 116.8(4) . 9_755 ?
O4 C1 C1 116.8(4) 2_755 9_755 ?
C1 O4 Zn1 114.8(4) . . ?
C2 N1 C2 107.5(12) 13 . ?
N1 C2 C2 107.4(9) . 5_776 ?

_refine_diff_density_max         1.421
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.186

