# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2128435'
loop_
_audit_author_name
_audit_author_address
'Jaheon JKim'
;Soongsil University
South Korea
;
_audit_update_record             
;
2021-12-12 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[di(2-methylimidazole)di(sulphate)zinc(II)] [bis(dimethylammonium)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H12 N4 O8 S2 Zn, 2(C2 H8 N)'
_chemical_formula_sum            'C12 H28 N6 O8 S2 Zn'
_chemical_formula_weight         513.89

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 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1212 0.1207 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3195 1.4276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.426(3)
_cell_length_b                   10.493(2)
_cell_length_c                   14.810(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2241.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27555
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.006
_exptl_absorpt_coefficient_mu    1.280
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15716
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.364
_diffrn_reflns_theta_max         27.816
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             5404
_reflns_number_gt                5101
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.958

_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0821P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5404
_refine_ls_number_parameters     268
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_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
Zn1 Zn 0.36366(3) 0.33599(4) 0.40848(4) 0.01163(15) Uani 1 1 d . . . . .
S1 S 0.49284(7) 0.17634(10) 0.29165(8) 0.0110(2) Uani 1 1 d . . . . .
S2 S 0.23556(7) 0.17966(10) 0.52801(8) 0.0129(2) Uani 1 1 d . . . . .
O1 O 0.4161(2) 0.2738(3) 0.2936(2) 0.0187(7) Uani 1 1 d . . . . .
O2 O 0.5480(2) 0.1923(3) 0.3759(2) 0.0159(6) Uani 1 1 d . . . . .
O3 O 0.5493(2) 0.1999(3) 0.2124(2) 0.0169(7) Uani 1 1 d . . . . .
O4 O 0.4513(2) 0.0498(3) 0.2913(3) 0.0200(7) Uani 1 1 d . . . . .
O5 O 0.3078(2) 0.1799(3) 0.4548(3) 0.0189(8) Uani 1 1 d . . . . .
O6 O 0.2338(2) 0.0513(3) 0.5671(3) 0.0218(8) Uani 1 1 d . . . . .
O7 O 0.1448(2) 0.2053(4) 0.4853(3) 0.0175(7) Uani 1 1 d . . . . .
O8 O 0.2576(2) 0.2772(4) 0.5939(3) 0.0249(8) Uani 1 1 d . . . . .
N1 N 0.2739(2) 0.4636(4) 0.3594(3) 0.0153(8) Uani 1 1 d . . . . .
N2 N 0.1818(3) 0.6270(4) 0.3407(3) 0.0184(8) Uani 1 1 d . . . . .
H2 H 0.147465 0.694074 0.353049 0.022 Uiso 1 1 calc R U . . .
N3 N 0.4468(2) 0.4350(4) 0.4895(3) 0.0140(8) Uani 1 1 d . . . . .
N4 N 0.5384(3) 0.5892(4) 0.5317(3) 0.0163(8) Uani 1 1 d . . . . .
H4 H 0.575860 0.655242 0.528829 0.020 Uiso 1 1 calc R U . . .
N1A N 0.5143(3) -0.0081(5) 0.4982(3) 0.0290(11) Uani 1 1 d . . . . .
H1AA H 0.566837 -0.056024 0.498167 0.035 Uiso 1 1 calc R U . . .
H1AB H 0.515193 0.041826 0.447907 0.035 Uiso 1 1 calc R U . . .
N2A N 0.2422(3) 0.0543(5) 0.7526(3) 0.0271(10) Uani 1 1 d . . . . .
H2AA H 0.194252 0.097219 0.778407 0.033 Uiso 1 1 calc R U . . .
H2AB H 0.232929 0.053707 0.691815 0.033 Uiso 1 1 calc R U . . .
C1 C 0.2300(3) 0.5578(4) 0.4017(3) 0.0144(8) Uani 1 1 d . . . . .
C2 C 0.1949(3) 0.5758(5) 0.2569(3) 0.0180(9) Uani 1 1 d . . . . .
H2A H 0.169284 0.605309 0.201616 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2519(3) 0.4746(5) 0.2683(3) 0.0154(9) Uani 1 1 d . . . . .
H3 H 0.273304 0.419859 0.221650 0.018 Uiso 1 1 calc R U . . .
C4 C 0.2344(3) 0.5867(5) 0.4996(4) 0.0210(10) Uani 1 1 d . . . . .
H4A H 0.244182 0.507592 0.533499 0.032 Uiso 1 1 calc R U . . .
H4B H 0.176148 0.626270 0.518850 0.032 Uiso 1 1 calc R U . . .
H4C H 0.285935 0.645371 0.511290 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4967(3) 0.5336(4) 0.4608(3) 0.0144(9) Uani 1 1 d . . . . .
C6 C 0.5136(3) 0.5271(5) 0.6090(3) 0.0200(10) Uani 1 1 d . . . . .
H6 H 0.531753 0.547634 0.668911 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4569(3) 0.4290(5) 0.5825(3) 0.0174(9) Uani 1 1 d . . . . .
H7 H 0.429404 0.367475 0.621203 0.021 Uiso 1 1 calc R U . . .
C8 C 0.5051(3) 0.5796(5) 0.3664(3) 0.0207(10) Uani 1 1 d . . . . .
H8A H 0.450588 0.630910 0.351000 0.031 Uiso 1 1 calc R U . . .
H8B H 0.509165 0.506500 0.325481 0.031 Uiso 1 1 calc R U . . .
H8C H 0.561089 0.631875 0.360520 0.031 Uiso 1 1 calc R U . . .
C1A C 0.5139(4) 0.0739(6) 0.5787(4) 0.0300(12) Uani 1 1 d . . . . .
H1AC H 0.456764 0.124486 0.579795 0.045 Uiso 1 1 calc R U . . .
H1AD H 0.567552 0.131149 0.576915 0.045 Uiso 1 1 calc R U . . .
H1AE H 0.517059 0.020857 0.633050 0.045 Uiso 1 1 calc R U . . .
C2A C 0.4321(4) -0.0942(6) 0.4941(5) 0.0324(13) Uani 1 1 d . . . . .
H2AC H 0.433760 -0.143310 0.437817 0.049 Uiso 1 1 calc R U . . .
H2AD H 0.375211 -0.043236 0.496098 0.049 Uiso 1 1 calc R U . . .
H2AE H 0.433328 -0.152695 0.545669 0.049 Uiso 1 1 calc R U . . .
C3A C 0.3300(4) 0.1219(6) 0.7727(4) 0.0321(13) Uani 1 1 d . . . . .
H3AA H 0.329384 0.205721 0.743628 0.048 Uiso 1 1 calc R U . . .
H3AB H 0.382376 0.072011 0.749742 0.048 Uiso 1 1 calc R U . . .
H3AC H 0.336313 0.132545 0.838195 0.048 Uiso 1 1 calc R U . . .
C4A C 0.2426(4) -0.0775(6) 0.7860(5) 0.0426(17) Uani 1 1 d . . . . .
H4AA H 0.295794 -0.123117 0.760472 0.064 Uiso 1 1 calc R U . . .
H4AB H 0.185137 -0.120082 0.767802 0.064 Uiso 1 1 calc R U . . .
H4AC H 0.247246 -0.077163 0.852015 0.064 Uiso 1 1 calc R U . . .


_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 1.950(3) . ?
Zn1 O1 1.973(3) . ?
Zn1 N3 1.990(4) . ?
Zn1 N1 1.999(4) . ?
S1 O3 1.450(3) . ?
S1 O4 1.456(3) . ?
S1 O2 1.489(4) . ?
S1 O1 1.508(3) . ?
S2 O8 1.450(4) . ?
S2 O6 1.466(4) . ?
S2 O7 1.479(3) . ?
S2 O5 1.504(4) . ?
N1 C1 1.331(6) . ?
N1 C3 1.391(6) . ?
N2 C1 1.351(6) . ?
N2 C2 1.367(7) . ?
N3 C5 1.330(6) . ?
N3 C7 1.387(6) . ?
N4 C5 1.343(6) . ?
N4 C6 1.365(6) . ?
N1A C1A 1.471(8) . ?
N1A C2A 1.492(8) . ?
N2A C4A 1.468(8) . ?
N2A C3A 1.482(7) . ?
C1 C4 1.483(7) . ?
C2 C3 1.353(6) . ?
C5 C8 1.484(6) . ?
C6 C7 1.371(7) . ?

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 O1 100.60(15) . . ?
O5 Zn1 N3 118.41(17) . . ?
O1 Zn1 N3 117.51(15) . . ?
O5 Zn1 N1 115.00(15) . . ?
O1 Zn1 N1 98.97(15) . . ?
N3 Zn1 N1 105.07(17) . . ?
O3 S1 O4 112.6(2) . . ?
O3 S1 O2 110.99(19) . . ?
O4 S1 O2 109.0(2) . . ?
O3 S1 O1 108.2(2) . . ?
O4 S1 O1 108.43(19) . . ?
O2 S1 O1 107.5(2) . . ?
O8 S2 O6 112.7(2) . . ?
O8 S2 O7 110.7(2) . . ?
O6 S2 O7 108.7(2) . . ?
O8 S2 O5 109.4(2) . . ?
O6 S2 O5 107.4(2) . . ?
O7 S2 O5 107.7(2) . . ?
S1 O1 Zn1 121.5(2) . . ?
S2 O5 Zn1 122.8(2) . . ?
C1 N1 C3 106.7(4) . . ?
C1 N1 Zn1 129.4(3) . . ?
C3 N1 Zn1 123.8(3) . . ?
C1 N2 C2 109.0(4) . . ?
C5 N3 C7 107.2(4) . . ?
C5 N3 Zn1 122.7(3) . . ?
C7 N3 Zn1 129.7(3) . . ?
C5 N4 C6 109.3(4) . . ?
C1A N1A C2A 112.6(4) . . ?
C4A N2A C3A 112.3(5) . . ?
N1 C1 N2 109.2(4) . . ?
N1 C1 C4 126.3(4) . . ?
N2 C1 C4 124.5(4) . . ?
C3 C2 N2 106.2(4) . . ?
C2 C3 N1 109.0(4) . . ?
N3 C5 N4 109.3(4) . . ?
N3 C5 C8 126.7(4) . . ?
N4 C5 C8 124.0(4) . . ?
N4 C6 C7 106.0(4) . . ?
C6 C7 N3 108.2(4) . . ?

_refine_diff_density_max         1.456
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.117


_chemical_compound_source        'Solvothermal reaction'
####################################################################### 
# 
# 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_MISF-2
_database_code_depnum_ccdc_archive 'CCDC 2128438'
loop_
_audit_author_name
_audit_author_address
'Jaheon JKim'
;Soongsil University
South Korea
;
_audit_update_record             
;
2021-12-12 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_MISF-2              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         N4 Check
RESPONSE: The dimethylammonium ion composed of N4, C4, and C5 is disordered severely and has large thermal ellipsoids. It was not possible to build acceptable statistical disorder models using the current X-ray data.
;
# Added during the CSD deposition process: Sunday 12 December 2021 05:26 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[(2-nitroimidazolate)(sulphate)zinc(II)][diethylammonium]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H2 N3 O6 S Zn, C2 H8 N'
_chemical_formula_sum            'C5 H10 N4 O6 S Zn'
_chemical_formula_weight         319.60

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 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1212 0.1207 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3195 1.4276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   15.217(2)
_cell_length_b                   15.217(2)
_cell_length_c                   20.632(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4777.5(17)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23082
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.168
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6972
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.638
_diffrn_reflns_theta_max         29.992
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3646
_reflns_number_gt                3498
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1168P)²+6.6700P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3646
_refine_ls_number_parameters     167
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1556
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.092
_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
Zn1 Zn 0.18237(3) 0.45968(3) 0.11807(2) 0.02206(13) Uani 1 1 d . . . . .
O1 O 0.06913(19) 0.3713(2) 0.20353(15) 0.0383(7) Uani 1 1 d . . . . .
O2 O -0.07298(18) 0.3517(2) 0.20226(15) 0.0340(6) Uani 1 1 d . . . . .
N1 N 0.0564(2) 0.4958(2) 0.11072(14) 0.0234(5) Uani 1 1 d . . . . .
N2 N -0.0918(2) 0.4846(2) 0.11533(13) 0.0224(5) Uani 1 1 d . . . . .
N3 N -0.00520(19) 0.3888(2) 0.18381(14) 0.0252(6) Uani 1 1 d . . . . .
C1 C -0.0139(2) 0.4562(2) 0.13648(15) 0.0235(6) Uani 1 1 d . . . . .
C2 C 0.0198(2) 0.5554(2) 0.06918(15) 0.0255(6) Uani 1 1 d . . . . .
H2 H 0.051455 0.595291 0.042513 0.031 Uiso 1 1 calc R U . . .
C3 C -0.0701(2) 0.5484(2) 0.07222(16) 0.0245(6) Uani 1 1 d . . . . .
H3 H -0.110592 0.582700 0.048001 0.029 Uiso 1 1 calc R U . . .
S1 S 0.2741(2) 0.54653(13) 0.24332(10) 0.0323(4) Uani 0.5 1 d . . P A .
O3 O 0.2417(3) 0.5357(2) 0.18128(15) 0.0537(11) Uani 1 1 d . . . . .
O4 O 0.2341(2) 0.4719(2) 0.28678(14) 0.0413(7) Uani 1 1 d . . . . .
O5 O 0.3647(7) 0.5195(9) 0.2321(6) 0.084(4) Uani 0.5 1 d . . P A .
O6 O 0.2553(13) 0.6319(7) 0.2699(7) 0.096(5) Uani 0.5 1 d . U P A .
S1' S 0.22847(18) 0.54950(12) 0.25209(9) 0.0281(4) Uani 0.5 1 d . . P A 1
O5' O 0.1436(7) 0.5892(6) 0.2577(4) 0.058(2) Uani 0.5 1 d . . P A 1
O6' O 0.2992(7) 0.6076(6) 0.2768(5) 0.055(2) Uani 0.5 1 d . U P A 1
N4 N 0.2216(13) 0.7630(15) 0.4070(11) 0.267(11) Uiso 1 1 d D . . . .
H4A H 0.210507 0.811116 0.431891 0.320 Uiso 1 1 calc R U . . .
H4B H 0.215260 0.714512 0.432357 0.320 Uiso 1 1 calc R U . . .
C4 C 0.3170(9) 0.7675(8) 0.3818(5) 0.098(3) Uiso 1 1 d D . . . .
H4C H 0.357626 0.769815 0.418562 0.147 Uiso 1 1 calc R U . . .
H4D H 0.329535 0.715226 0.355585 0.147 Uiso 1 1 calc R U . . .
H4E H 0.324367 0.820264 0.355078 0.147 Uiso 1 1 calc R U . . .
C5 C 0.155(2) 0.759(2) 0.3515(12) 0.292(15) Uiso 1 1 d D . . . .
H5A H 0.095620 0.756488 0.369321 0.438 Uiso 1 1 calc R U . . .
H5B H 0.161216 0.811967 0.324584 0.438 Uiso 1 1 calc R U . . .
H5C H 0.166384 0.706929 0.325090 0.438 Uiso 1 1 calc R U . . .


_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 1.963(3) . ?
Zn1 O4 1.977(3) 8_454 ?
Zn1 N2 1.992(3) 14 ?
Zn1 N1 2.000(3) . ?
O1 N3 1.231(4) . ?
O2 N3 1.236(4) . ?
N1 C1 1.337(5) . ?
N1 C2 1.366(4) . ?
N2 C1 1.335(4) . ?
N2 C3 1.357(4) . ?
N3 C1 1.422(4) . ?
C2 C3 1.373(5) . ?
S1 S1' 0.718(3) . ?
S1 O6' 1.220(8) . ?
S1 O3 1.381(3) . ?
S1 O6 1.440(11) . ?
S1 O5 1.457(12) . ?
S1 O4 1.570(4) . ?
S1 O5' 2.109(10) . ?
O3 S1' 1.490(4) . ?
O4 S1' 1.384(4) . ?
O5 S1' 2.162(11) . ?
O6 O6' 0.778(17) . ?
O6 S1' 1.370(13) . ?
S1' O5' 1.430(9) . ?
S1' O6' 1.484(8) . ?
N4 C4 1.543(16) . ?
N4 C5 1.527(18) . ?

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 99.71(14) . 8_454 ?
O3 Zn1 N2 103.45(15) . 14 ?
O4 Zn1 N2 114.49(14) 8_454 14 ?
O3 Zn1 N1 109.24(17) . . ?
O4 Zn1 N1 96.21(13) 8_454 . ?
N2 Zn1 N1 130.03(12) 14 . ?
C1 N1 C2 102.9(3) . . ?
C1 N1 Zn1 127.7(2) . . ?
C2 N1 Zn1 128.3(2) . . ?
C1 N2 C3 103.3(3) . . ?
C1 N2 Zn1 127.9(2) . 16 ?
C3 N2 Zn1 128.1(2) . 16 ?
O1 N3 O2 124.5(3) . . ?
O1 N3 C1 117.9(3) . . ?
O2 N3 C1 117.6(3) . . ?
N2 C1 N1 115.7(3) . . ?
N2 C1 N3 122.7(3) . . ?
N1 C1 N3 121.6(3) . . ?
N1 C2 C3 109.0(3) . . ?
N2 C3 C2 109.1(3) . . ?
S1' S1 O6' 96.5(6) . . ?
S1' S1 O3 84.1(3) . . ?
O6' S1 O3 136.8(5) . . ?
S1' S1 O6 69.8(8) . . ?
O6' S1 O6 32.7(8) . . ?
O3 S1 O6 113.0(7) . . ?
S1' S1 O5 166.3(6) . . ?
O6' S1 O5 90.4(8) . . ?
O3 S1 O5 99.0(6) . . ?
O6 S1 O5 120.2(9) . . ?
S1' S1 O4 61.8(3) . . ?
O6' S1 O4 110.4(5) . . ?
O3 S1 O4 107.7(2) . . ?
O6 S1 O4 111.0(7) . . ?
O5 S1 O4 104.7(5) . . ?
S1' S1 O5' 15.5(3) . . ?
O6' S1 O5' 89.0(7) . . ?
O3 S1 O5' 80.3(4) . . ?
O6 S1 O5' 58.8(9) . . ?
O5 S1 O5' 178.2(5) . . ?
O4 S1 O5' 77.1(3) . . ?
S1 O3 S1' 28.65(13) . . ?
S1 O3 Zn1 148.2(2) . . ?
S1' O3 Zn1 132.2(2) . . ?
S1' O4 S1 27.22(12) . . ?
S1' O4 Zn1 136.5(2) . 2 ?
S1 O4 Zn1 122.5(2) . 2 ?
S1 O5 S1' 4.52(18) . . ?
O6' O6 S1' 82.4(11) . . ?
O6' O6 S1 57.9(10) . . ?
S1' O6 S1 29.5(2) . . ?
S1 S1' O6 80.7(8) . . ?
S1 S1' O4 91.0(3) . . ?
O6 S1' O4 128.6(7) . . ?
S1 S1' O5' 156.8(5) . . ?
O6 S1' O5' 82.0(9) . . ?
O4 S1' O5' 111.9(4) . . ?
S1 S1' O6' 54.8(5) . . ?
O6 S1' O6' 31.3(7) . . ?
O4 S1' O6' 106.6(4) . . ?
O5' S1' O6' 112.1(6) . . ?
S1 S1' O3 67.3(3) . . ?
O6 S1' O3 110.7(7) . . ?
O4 S1' O3 112.2(2) . . ?
O5' S1' O3 105.1(4) . . ?
O6' S1' O3 108.9(4) . . ?
S1 S1' O5 9.2(4) . . ?
O6 S1' O5 87.7(8) . . ?
O4 S1' O5 81.9(4) . . ?
O5' S1' O5 166.0(5) . . ?
O6' S1' O5 59.7(6) . . ?
O3 S1' O5 69.7(4) . . ?
S1' O5' S1 7.72(16) . . ?
O6 O6' S1 89.4(14) . . ?
O6 O6' S1' 66.2(13) . . ?
S1 O6' S1' 28.8(2) . . ?
C4 N4 C5 112(2) . . ?

_refine_diff_density_max         1.168
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.195


_chemical_compound_source        'Solvothermal reaction'
####################################################################### 
# 
# 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 2128436'
loop_
_audit_author_name
_audit_author_address
'Jaheon JKim'
;Soongsil University
South Korea
;
_audit_update_record             
;
2021-12-12 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[di(2-ethylimidazole)di(sulphate)zinc(II)][bis(dimethylammonium)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H16 N4 O8 S2 Zn, 2(C2 H8 N)'
_chemical_formula_sum            'C14 H32 N6 O8 S2 Zn'
_chemical_formula_weight         541.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0012 '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 0.0047 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0086 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1019 0.0977 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3484 1.1823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.624(3)
_cell_length_b                   10.424(2)
_cell_length_c                   15.046(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2293.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34340
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.938
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16686
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.732
_diffrn_reflns_theta_max         24.826
_diffrn_reflns_theta_full        22.210
_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 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             5516
_reflns_number_gt                5487
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_max     0.947
_reflns_Friedel_fraction_full    0.956

_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0567P)²+0.4888P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0050(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2531 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5516
_refine_ls_number_parameters     287
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Zn1 Zn 0.35583(2) 0.66184(2) 0.39644(2) 0.00858(10) Uani 1 1 d . . . . .
S1 S 0.23167(4) 0.81848(6) 0.51992(5) 0.01007(15) Uani 1 1 d . . . . .
S2 S 0.48675(4) 0.82855(5) 0.28801(5) 0.00799(14) Uani 1 1 d . . . . .
O1 O 0.30625(14) 0.81619(19) 0.45043(16) 0.0170(4) Uani 1 1 d . . . . .
O2 O 0.24568(16) 0.71488(19) 0.58274(16) 0.0199(4) Uani 1 1 d . . . . .
O3 O 0.23424(14) 0.94587(18) 0.56230(15) 0.0168(4) Uani 1 1 d . . . . .
O4 O 0.14323(13) 0.8050(2) 0.47308(17) 0.0168(4) Uani 1 1 d . . . . .
O5 O 0.40439(12) 0.73944(19) 0.28693(14) 0.0145(4) Uani 1 1 d . . . . .
O6 O 0.45364(13) 0.96045(19) 0.28793(15) 0.0180(4) Uani 1 1 d . . . . .
O7 O 0.54400(13) 0.7984(2) 0.21168(14) 0.0162(4) Uani 1 1 d . . . . .
O8 O 0.53780(13) 0.80153(18) 0.37217(13) 0.0121(4) Uani 1 1 d . . . . .
N1 N 0.26515(14) 0.5366(2) 0.34680(16) 0.0111(4) Uani 1 1 d . . . . .
N2 N 0.17549(14) 0.3708(2) 0.32645(17) 0.0119(4) Uani 1 1 d . . . . .
H2 H 0.141184 0.303418 0.337973 0.014 Uiso 1 1 calc R U . . .
N3 N 0.43803(14) 0.5526(2) 0.46916(15) 0.0098(4) Uani 1 1 d . . . . .
N4 N 0.52925(14) 0.3942(2) 0.50466(17) 0.0131(4) Uani 1 1 d . . . . .
H4 H 0.566875 0.328774 0.499269 0.016 Uiso 1 1 calc R U . . .
C1 C 0.21926(15) 0.4427(2) 0.3869(2) 0.0105(4) Uani 1 1 d . . . . .
C2 C 0.19329(17) 0.4200(3) 0.24329(19) 0.0133(5) Uani 1 1 d . . . . .
H2A H 0.170849 0.388672 0.188160 0.016 Uiso 1 1 calc R U . . .
C3 C 0.24936(18) 0.5225(3) 0.2558(2) 0.0124(5) Uani 1 1 d . . . . .
H3 H 0.273711 0.575570 0.210269 0.015 Uiso 1 1 calc R U . . .
C4 C 0.21567(17) 0.4139(3) 0.48438(18) 0.0130(5) Uani 1 1 d . . . . .
H4A H 0.151202 0.401349 0.502478 0.016 Uiso 1 1 calc R U . . .
H4B H 0.240155 0.488056 0.517867 0.016 Uiso 1 1 calc R U . . .
C5 C 0.27095(19) 0.2934(3) 0.5083(2) 0.0196(6) Uani 1 1 d . . . . .
H5A H 0.250448 0.221330 0.471552 0.029 Uiso 1 1 calc R U . . .
H5B H 0.261620 0.272674 0.571201 0.029 Uiso 1 1 calc R U . . .
H5C H 0.336040 0.309365 0.497480 0.029 Uiso 1 1 calc R U . . .
C6 C 0.49085(16) 0.4596(2) 0.43686(18) 0.0107(5) Uani 1 1 d . . . . .
C7 C 0.50003(18) 0.4464(3) 0.5834(2) 0.0158(5) Uani 1 1 d . . . . .
H7 H 0.516208 0.419401 0.641571 0.019 Uiso 1 1 calc R U . . .
C8 C 0.44311(17) 0.5448(3) 0.56121(19) 0.0139(5) Uani 1 1 d . . . . .
H8 H 0.412043 0.599086 0.601963 0.017 Uiso 1 1 calc R U . . .
C9 C 0.50517(18) 0.4293(3) 0.3406(2) 0.0150(5) Uani 1 1 d . . . . .
H9A H 0.570913 0.411710 0.330745 0.018 Uiso 1 1 calc R U . . .
H9B H 0.488844 0.505823 0.305005 0.018 Uiso 1 1 calc R U . . .
C10 C 0.4497(2) 0.3147(3) 0.3066(2) 0.0187(6) Uani 1 1 d . . . . .
H10A H 0.458457 0.305847 0.242354 0.028 Uiso 1 1 calc R U . . .
H10B H 0.384696 0.328602 0.319326 0.028 Uiso 1 1 calc R U . . .
H10C H 0.470369 0.236353 0.336487 0.028 Uiso 1 1 calc R U . . .
N1A N 0.52999(16) 0.9773(2) 0.50782(18) 0.0165(5) Uani 1 1 d . . . . .
H1AA H 0.528297 0.929037 0.457440 0.020 Uiso 1 1 calc R U . . .
H1AB H 0.580035 1.028963 0.504659 0.020 Uiso 1 1 calc R U . . .
C1A C 0.4464(2) 1.0585(3) 0.5118(2) 0.0217(6) Uani 1 1 d . . . . .
H1AC H 0.444225 1.114414 0.459498 0.033 Uiso 1 1 calc R U . . .
H1AD H 0.447954 1.111091 0.565774 0.033 Uiso 1 1 calc R U . . .
H1AE H 0.392120 1.003462 0.512785 0.033 Uiso 1 1 calc R U . . .
C2A C 0.5393(3) 0.8915(3) 0.5853(2) 0.0268(7) Uani 1 1 d . . . . .
H2AA H 0.594732 0.839412 0.578787 0.040 Uiso 1 1 calc R U . . .
H2AB H 0.485840 0.835106 0.588907 0.040 Uiso 1 1 calc R U . . .
H2AC H 0.543651 0.942944 0.639641 0.040 Uiso 1 1 calc R U . . .
N2A N 0.24755(16) 0.9300(2) 0.74427(18) 0.0147(5) Uani 1 1 d . . . . .
H2AD H 0.237569 0.938837 0.684880 0.018 Uiso 1 1 calc R U . . .
H2AE H 0.200756 0.882975 0.767212 0.018 Uiso 1 1 calc R U . . .
C3A C 0.2476(2) 1.0578(3) 0.7859(3) 0.0264(7) Uani 1 1 d . . . . .
H3AA H 0.296933 1.109688 0.760342 0.040 Uiso 1 1 calc R U . . .
H3AB H 0.257284 1.048814 0.850060 0.040 Uiso 1 1 calc R U . . .
H3AC H 0.188777 1.099867 0.775038 0.040 Uiso 1 1 calc R U . . .
C4A C 0.3353(2) 0.8596(3) 0.7584(2) 0.0195(6) Uani 1 1 d . . . . .
H4AA H 0.334427 0.779494 0.724299 0.029 Uiso 1 1 calc R U . . .
H4AB H 0.342543 0.840076 0.821711 0.029 Uiso 1 1 calc R U . . .
H4AC H 0.386476 0.912994 0.738419 0.029 Uiso 1 1 calc R U . . .


_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 1.943(2) . ?
Zn1 O5 1.968(2) . ?
Zn1 N3 1.984(2) . ?
Zn1 N1 2.005(2) . ?
S1 O2 1.450(2) . ?
S1 O3 1.474(2) . ?
S1 O4 1.480(2) . ?
S1 O1 1.511(2) . ?
S2 O7 1.456(2) . ?
S2 O6 1.458(2) . ?
S2 O8 1.497(2) . ?
S2 O5 1.5210(19) . ?
N1 C1 1.331(3) . ?
N1 C3 1.396(4) . ?
N2 C1 1.341(4) . ?
N2 C2 1.377(4) . ?
N3 C6 1.332(3) . ?
N3 C8 1.389(4) . ?
N4 C6 1.349(3) . ?
N4 C7 1.371(4) . ?
C1 C4 1.498(4) . ?
C2 C3 1.359(4) . ?
C4 C5 1.536(4) . ?
C6 C9 1.497(4) . ?
C7 C8 1.362(4) . ?
C9 C10 1.532(4) . ?
N1A C2A 1.476(4) . ?
N1A C1A 1.488(4) . ?
N2A C3A 1.471(4) . ?
N2A C4A 1.494(4) . ?

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 O5 98.30(9) . . ?
O1 Zn1 N3 118.07(10) . . ?
O5 Zn1 N3 118.60(9) . . ?
O1 Zn1 N1 116.64(9) . . ?
O5 Zn1 N1 101.22(9) . . ?
N3 Zn1 N1 103.43(9) . . ?
O2 S1 O3 112.68(14) . . ?
O2 S1 O4 111.29(13) . . ?
O3 S1 O4 108.32(13) . . ?
O2 S1 O1 109.72(13) . . ?
O3 S1 O1 107.17(12) . . ?
O4 S1 O1 107.45(14) . . ?
O7 S2 O6 113.21(13) . . ?
O7 S2 O8 109.87(11) . . ?
O6 S2 O8 110.11(12) . . ?
O7 S2 O5 108.38(12) . . ?
O6 S2 O5 108.24(11) . . ?
O8 S2 O5 106.80(11) . . ?
S1 O1 Zn1 124.87(12) . . ?
S2 O5 Zn1 121.86(12) . . ?
C1 N1 C3 106.5(2) . . ?
C1 N1 Zn1 130.0(2) . . ?
C3 N1 Zn1 122.89(18) . . ?
C1 N2 C2 108.5(2) . . ?
C6 N3 C8 106.9(2) . . ?
C6 N3 Zn1 124.61(19) . . ?
C8 N3 Zn1 128.01(18) . . ?
C6 N4 C7 108.8(2) . . ?
N1 C1 N2 110.1(3) . . ?
N1 C1 C4 127.5(2) . . ?
N2 C1 C4 122.4(2) . . ?
C3 C2 N2 106.3(2) . . ?
C2 C3 N1 108.6(2) . . ?
C1 C4 C5 112.0(2) . . ?
N3 C6 N4 109.5(2) . . ?
N3 C6 C9 126.0(2) . . ?
N4 C6 C9 124.5(2) . . ?
C8 C7 N4 106.1(3) . . ?
C7 C8 N3 108.7(2) . . ?
C6 C9 C10 114.4(2) . . ?
C2A N1A C1A 112.9(3) . . ?
C3A N2A C4A 112.5(2) . . ?

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.092


_chemical_compound_source        'Solvothermal reaction'
####################################################################### 
# 
# 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_MISF-1
_database_code_depnum_ccdc_archive 'CCDC 2128437'
loop_
_audit_author_name
_audit_author_address
'Jaheon JKim'
;Soongsil University
South Korea
;
_audit_update_record             
;
2021-12-12 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_MISF-1              
;
PROBLEM: Check Calcd Resid. Dens.  0.89A   From Zn1             2.54 eA-3
RESPONSE: MISF-1 crystals grow as very thin needles, which causes insufficient absorption corrections and significant residual peaks around Zn atoms.
;
# Added during the CSD deposition process: Sunday 12 December 2021 05:26 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[di(2-benzimidazolate)di(sulphate)dizinc(II)][bis(diethylammonium)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H10 N4 O8 S2 Zn2, 2(C2 H8 N)'
_chemical_formula_sum            'C36 H52 N12 O16 S4 Zn4'
_chemical_formula_weight         1298.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1020 0.0980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3260 1.1610 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   9.7390(19)
_cell_length_b                   22.092(4)
_cell_length_c                   11.364(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2445.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44410
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.009
_exptl_absorpt_coefficient_mu    1.573
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18075
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         24.834
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             5901
_reflns_number_gt                5529
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_max     0.952
_reflns_Friedel_fraction_full    0.963

_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1037P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2300 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5901
_refine_ls_number_parameters     355
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Zn1 Zn 0.75396(5) 0.32846(2) 0.24371(6) 0.01038(19) Uani 1 1 d . . . . .
Zn2 Zn 0.25999(5) 0.16854(2) 0.24743(5) 0.00975(19) Uani 1 1 d . . . . .
S1 S 0.53141(10) 0.23023(5) 0.22341(19) 0.0119(3) Uani 1 1 d . . . . .
S2 S 1.03079(11) 0.26323(5) 0.18443(19) 0.0119(3) Uani 1 1 d . . . . .
O1 O 0.5945(3) 0.27907(17) 0.2973(3) 0.0182(7) Uani 1 1 d . . . . .
O2 O 0.5772(4) 0.23641(16) 0.1016(4) 0.0173(7) Uani 1 1 d . . . . .
O3 O 0.3793(3) 0.24049(14) 0.2298(3) 0.0142(7) Uani 1 1 d . . . . .
O4 O 0.5624(4) 0.17091(16) 0.2746(4) 0.0232(8) Uani 1 1 d . . . . .
O5 O 0.8787(3) 0.26163(14) 0.2001(4) 0.0157(7) Uani 1 1 d . . . . .
O6 O 1.0857(3) 0.21514(17) 0.2645(4) 0.0177(7) Uani 1 1 d . . . . .
O7 O 1.0611(4) 0.24793(17) 0.0614(4) 0.0174(7) Uani 1 1 d . . . . .
O8 O 1.0851(4) 0.32229(16) 0.2183(4) 0.0207(8) Uani 1 1 d . . . . .
N1 N 0.7805(5) 0.3701(2) 0.3954(4) 0.0135(8) Uani 1 1 d . . . . .
N2 N 0.7287(4) 0.3724(2) 0.0940(4) 0.0123(8) Uani 1 1 d . . . . .
N3 N 0.2610(4) 0.1277(2) 0.4008(4) 0.0123(9) Uani 1 1 d . . . . .
N4 N 0.2641(4) 0.1237(2) 0.0981(4) 0.0121(8) Uani 1 1 d . . . . .
C1 C 0.7257(5) 0.3476(2) 0.4940(5) 0.0135(9) Uani 1 1 d . . . . .
H1 H 0.660000 0.317000 0.492923 0.014(14) Uiso 1 1 d R . . . .
C2 C 1.0498(5) 0.4878(2) 0.4354(5) 0.0197(10) Uani 1 1 d . . . . .
H2 H 1.111909 0.512691 0.396316 0.021(15) Uiso 1 1 d R . . . .
C3 C 0.9647(5) 0.4500(2) 0.3703(5) 0.0166(9) Uani 1 1 d . . . . .
H3 H 0.968362 0.449033 0.286796 0.025(17) Uiso 1 1 calc R . . . .
C4 C 0.8739(5) 0.4135(2) 0.4329(5) 0.0138(9) Uani 1 1 d . . . . .
C5 C 0.4570(5) 0.4892(2) 0.0600(5) 0.0195(10) Uani 1 1 d . . . . .
H5 H 0.398955 0.515190 0.100962 0.029(17) Uiso 1 1 d R . . . .
C6 C 0.5471(5) 0.4534(2) 0.1223(5) 0.0179(9) Uani 1 1 d . . . . .
H6 H 0.551253 0.454674 0.205809 0.028(18) Uiso 1 1 calc R . . . .
C7 C 0.6323(5) 0.41499(19) 0.0570(4) 0.0134(9) Uani 1 1 d . . . . .
C8 C 0.2067(5) 0.1526(2) 0.4978(4) 0.0125(8) Uani 1 1 d . . . . .
H8 H 0.153627 0.187536 0.495375 0.009(12) Uiso 1 1 d R . . . .
C9 C 0.4714(5) -0.0106(2) 0.4460(5) 0.0193(10) Uani 1 1 d . . . . .
H9 H 0.526122 -0.039272 0.408767 0.04(2) Uiso 1 1 d R . . . .
C10 C 0.4111(5) 0.0347(2) 0.3799(5) 0.0178(9) Uani 1 1 d . . . . .
H10 H 0.422624 0.036518 0.297015 0.012(12) Uiso 1 1 calc R . . . .
C11 C 0.3327(5) 0.0776(2) 0.4397(5) 0.0152(10) Uani 1 1 d . . . . .
C12 C 0.0476(5) -0.0149(2) 0.0680(5) 0.0183(10) Uani 1 1 d . . . . .
H12 H 0.007422 -0.046587 0.109461 0.032(18) Uiso 1 1 d R . . . .
C13 C 0.1253(5) 0.0278(2) 0.1285(4) 0.0165(8) Uani 1 1 d . . . . .
H13 H 0.137684 0.025269 0.211250 0.05(2) Uiso 1 1 calc R . . . .
C14 C 0.1843(5) 0.0742(2) 0.0631(4) 0.0136(9) Uani 1 1 d . . . . .
N1A N 0.7085(5) 0.17338(17) 0.4941(4) 0.0173(9) Uani 1 1 d . . . . .
H1AA H 0.738181 0.205047 0.535242 0.013(14) Uiso 1 1 d R . . . .
H1AB H 0.637861 0.185587 0.450392 0.020(15) Uiso 1 1 d R . . . .
C1A C 0.6610(5) 0.1257(2) 0.5764(5) 0.0222(10) Uani 1 1 d . . . . .
H1AC H 0.738707 0.111497 0.623836 0.04(2) Uiso 1 1 calc R . . . .
H1AD H 0.623053 0.091684 0.531509 0.05(2) Uiso 1 1 calc R . . . .
H1AE H 0.590024 0.142255 0.628282 0.028(17) Uiso 1 1 calc R . . . .
C2A C 0.8191(5) 0.1521(2) 0.4148(5) 0.0226(10) Uani 1 1 d . . . . .
H2AA H 0.898818 0.139884 0.461757 0.006(12) Uiso 1 1 calc R . . . .
H2AB H 0.845520 0.184959 0.361424 0.034(18) Uiso 1 1 calc R . . . .
H2AC H 0.786177 0.117518 0.368900 0.04(2) Uiso 1 1 calc R . . . .
N2A N 0.2766(4) 0.32227(18) 0.4147(4) 0.0179(9) Uani 1 1 d . . . . .
H2AD H 0.237877 0.311721 0.346743 0.010(13) Uiso 1 1 d R . . . .
H2AE H 0.330947 0.292011 0.437323 0.06(2) Uiso 1 1 d R . . . .
C3A C 0.1669(6) 0.3310(2) 0.5037(6) 0.0255(12) Uani 1 1 d . . . . .
H3AA H 0.208251 0.334346 0.582025 0.06(3) Uiso 1 1 calc R . . . .
H3AB H 0.104132 0.296386 0.501876 0.05(2) Uiso 1 1 calc R . . . .
H3AC H 0.115940 0.368166 0.485846 0.023(15) Uiso 1 1 calc R . . . .
C4A C 0.3609(6) 0.3771(2) 0.3961(7) 0.0348(14) Uani 1 1 d . . . . .
H4AA H 0.430639 0.368867 0.335996 0.026(16) Uiso 1 1 calc R . . . .
H4AB H 0.405935 0.388296 0.469999 0.07(3) Uiso 1 1 calc R . . . .
H4AC H 0.301876 0.410373 0.369816 0.033(18) Uiso 1 1 calc R . . . .


_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 N1 1.971(5) . ?
Zn1 N2 1.974(5) . ?
Zn1 O5 1.975(3) . ?
Zn1 O1 1.993(4) . ?
Zn2 N3 1.963(5) . ?
Zn2 N4 1.966(5) . ?
Zn2 O3 1.979(3) . ?
Zn2 O6 1.994(3) 1_455 ?
S1 O2 1.461(4) . ?
S1 O4 1.465(4) . ?
S1 O1 1.499(4) . ?
S1 O3 1.500(3) . ?
S2 O8 1.460(3) . ?
S2 O7 1.469(4) . ?
S2 O5 1.493(3) . ?
S2 O6 1.498(4) . ?
N1 C1 1.337(7) . ?
N1 C4 1.388(6) . ?
N2 C1 1.338(7) 3_654 ?
N2 C7 1.394(6) . ?
N3 C8 1.341(6) . ?
N3 C11 1.381(6) . ?
N4 C8 1.336(7) 3_554 ?
N4 C14 1.399(6) . ?
C2 C3 1.390(7) . ?
C2 C5 1.418(7) 3_655 ?
C3 C4 1.392(7) . ?
C4 C7 1.411(6) 3_655 ?
C5 C6 1.378(7) . ?
C6 C7 1.400(6) . ?
C9 C10 1.382(7) . ?
C9 C12 1.402(7) 3 ?
C10 C11 1.393(6) . ?
C11 C14 1.415(6) 3 ?
C12 C13 1.390(7) . ?
C13 C14 1.391(6) . ?
N1A C2A 1.480(6) . ?
N1A C1A 1.484(6) . ?
N2A C4A 1.477(7) . ?
N2A C3A 1.484(7) . ?

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
N1 Zn1 N2 122.73(17) . . ?
N1 Zn1 O5 119.19(18) . . ?
N2 Zn1 O5 103.17(18) . . ?
N1 Zn1 O1 95.20(17) . . ?
N2 Zn1 O1 115.81(17) . . ?
O5 Zn1 O1 98.42(15) . . ?
N3 Zn2 N4 122.34(17) . . ?
N3 Zn2 O3 117.15(18) . . ?
N4 Zn2 O3 107.77(18) . . ?
N3 Zn2 O6 98.94(17) . 1_455 ?
N4 Zn2 O6 111.19(17) . 1_455 ?
O3 Zn2 O6 95.46(14) . 1_455 ?
O2 S1 O4 113.4(2) . . ?
O2 S1 O1 109.8(2) . . ?
O4 S1 O1 109.7(2) . . ?
O2 S1 O3 109.5(2) . . ?
O4 S1 O3 108.6(2) . . ?
O1 S1 O3 105.60(19) . . ?
O8 S2 O7 112.6(2) . . ?
O8 S2 O5 110.5(2) . . ?
O7 S2 O5 107.9(2) . . ?
O8 S2 O6 110.1(2) . . ?
O7 S2 O6 110.1(2) . . ?
O5 S2 O6 105.38(19) . . ?
S1 O1 Zn1 122.9(2) . . ?
S1 O3 Zn2 117.60(18) . . ?
S2 O5 Zn1 128.50(19) . . ?
S2 O6 Zn2 127.7(2) . 1_655 ?
C1 N1 C4 105.2(4) . . ?
C1 N1 Zn1 120.4(3) . . ?
C4 N1 Zn1 132.6(4) . . ?
C1 N2 C7 104.1(4) 3_654 . ?
C1 N2 Zn1 119.3(4) 3_654 . ?
C7 N2 Zn1 132.5(4) . . ?
C8 N3 C11 105.4(4) . . ?
C8 N3 Zn2 122.6(4) . . ?
C11 N3 Zn2 130.9(4) . . ?
C8 N4 C14 104.4(4) 3_554 . ?
C8 N4 Zn2 120.0(4) 3_554 . ?
C14 N4 Zn2 128.8(3) . . ?
N2 C1 N1 115.2(4) 3_655 . ?
C3 C2 C5 121.1(5) . 3_655 ?
C2 C3 C4 117.1(5) . . ?
N1 C4 C3 131.2(5) . . ?
N1 C4 C7 107.1(4) . 3_655 ?
C3 C4 C7 121.6(5) . 3_655 ?
C6 C5 C2 122.0(5) . 3_654 ?
C5 C6 C7 116.9(5) . . ?
N2 C7 C6 130.4(5) . . ?
N2 C7 C4 108.3(4) . 3_654 ?
C6 C7 C4 121.3(4) . 3_654 ?
N4 C8 N3 114.9(4) 3 . ?
C10 C9 C12 122.0(5) . 3 ?
C9 C10 C11 117.4(4) . . ?
N3 C11 C10 131.8(5) . . ?
N3 C11 C14 107.5(4) . 3 ?
C10 C11 C14 120.8(4) . 3 ?
C13 C12 C9 121.0(4) . 3_554 ?
C12 C13 C14 117.5(4) . . ?
C13 C14 N4 130.9(5) . . ?
C13 C14 C11 121.3(4) . 3_554 ?
N4 C14 C11 107.8(4) . 3_554 ?
C2A N1A C1A 112.6(4) . . ?
C4A N2A C3A 113.0(4) . . ?

_refine_diff_density_max         2.653
_refine_diff_density_min         -1.836
_refine_diff_density_rms         0.176


_chemical_compound_source        'Solvothermal reaction'
####################################################################### 
# 
# 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_MISF-3
_database_code_depnum_ccdc_archive 'CCDC 2128439'
loop_
_audit_author_name
_audit_author_address
'Jaheon JKim'
;Soongsil University
South Korea
;
_audit_update_record             
;
2021-12-12 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_MISF-3              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.7 Ratio
RESPONSE: A free solvent (DMI) molecule in occluded pores shows large thermal motions, giving rise to inaccurate geometry values.
;
_vrf_PLAT241_MISF-3              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O15 Check
RESPONSE: A free solvent (DMI) molecule in occluded pores shows large thermal motions, giving rise to inaccurate geometry values. O15 is the O atom of the DMI solvent molecule.
;
_vrf_PLAT242_MISF-3              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Zn4 Check
RESPONSE: The Zn4 atom links zinc-imidazolate-sulphate layers. The constituent atoms in the layers are tightly held and have smaller thermal ellipsoids than those of the Zn4?s neighbors; that is, the neighbors of Zn4 are dangling water and DMI ligands that exhibit more significant thermal motions. 
;
_vrf_PLAT341_MISF-3              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02133 Ang.
RESPONSE: A free solvent (DMI) molecule in occluded pores shows large thermal motions, giving rise to inaccurate geometry values.
;
_vrf_PLAT360_MISF-3              
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C14      - C14_a    .       1.31 Ang.
RESPONSE: A free solvent (DMI) molecule in occluded pores shows large thermal motions, giving rise to inaccurate geometry values.
;
# Added during the CSD deposition process: Sunday 12 December 2021 05:26 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[di(aqua)di(1,3-dimethyl-2-imidazolidinone)zinc(II)][hexa(2-nitroimidazolate)tetra(sulphate)hexazinc(II)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H36 N22 O32 S4 Zn7, 2(C5 H10 N2 O)'
_chemical_formula_sum            'C19 H28 N13 O17 S2 Zn3.50'
_chemical_formula_weight         1003.46

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 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1212 0.1207 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   24.841(5)
_cell_length_b                   14.724(3)
_cell_length_c                   20.723(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.79(3)
_cell_angle_gamma                90
_cell_volume                     7392(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    78072
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_F_000             4048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    2.440
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17368
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.594
_diffrn_reflns_theta_max         27.817
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             8885
_reflns_number_gt                5456
_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1523P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00152(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8885
_refine_ls_number_parameters     496
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.2467
_refine_ls_wR_factor_gt          0.2241
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.088
_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
Zn1 Zn 0.13314(3) 0.39443(5) 0.49824(4) 0.0509(2) Uani 1 1 d . . . . .
Zn2 Zn 0.36831(2) 0.39542(5) 0.48422(4) 0.0517(2) Uani 1 1 d . . . . .
Zn3 Zn 0.51577(3) 0.24854(4) 0.49814(4) 0.0504(2) Uani 1 1 d . . . . .
Zn4 Zn 0.500000 0.26853(8) 0.750000 0.0587(3) Uani 1 2 d S T P . .
S1 S 0.43170(6) 0.25352(9) 0.59394(8) 0.0485(4) Uani 1 1 d . . . . .
S2 S 0.39861(6) 0.24144(10) 0.39579(8) 0.0511(4) Uani 1 1 d . . . . .
O1 O 0.1299(2) 0.5593(4) 0.4219(3) 0.0859(16) Uani 1 1 d . . . . .
O2 O 0.0835(2) 0.6850(3) 0.4224(3) 0.0754(14) Uani 1 1 d . . . . .
O3 O 0.22189(18) 0.4714(4) 0.5724(3) 0.0837(16) Uani 1 1 d . . . . .
O4 O 0.30921(18) 0.4789(4) 0.5682(3) 0.0827(16) Uani 1 1 d . . . . .
O5 O 0.60740(19) 0.3216(3) 0.5869(3) 0.0754(14) Uani 1 1 d . . . . .
O6 O 0.6473(2) 0.4540(3) 0.5939(3) 0.0780(15) Uani 1 1 d . . . . .
O7 O 0.39549(16) 0.3398(3) 0.4107(2) 0.0554(10) Uani 1 1 d . . . . .
O8 O 0.45546(15) 0.2091(3) 0.4256(2) 0.0616(11) Uani 1 1 d . . . . .
O9 O 0.35922(15) 0.1914(3) 0.4269(2) 0.0565(10) Uani 1 1 d . . . . .
O10 O 0.3863(2) 0.2255(3) 0.3262(2) 0.0678(12) Uani 1 1 d . . . . .
O11 O 0.48262(15) 0.2852(3) 0.5752(2) 0.0533(10) Uani 1 1 d . . . . .
O12 O 0.38389(15) 0.3052(3) 0.5581(2) 0.0543(10) Uani 1 1 d . . . . .
O13 O 0.42414(15) 0.1578(3) 0.5771(2) 0.0533(10) Uani 1 1 d . . . . .
O14 O 0.43663(18) 0.2678(3) 0.6640(2) 0.0618(12) Uani 1 1 d . . . . .
O15 O 0.500000 0.1303(7) 0.750000 0.156(6) Uani 1 2 d S T P . .
O16 O 0.500000 0.4112(7) 0.750000 0.161(6) Uani 1 2 d S T P . .
O17 O 0.4389(2) 0.2747(5) 0.8005(3) 0.114(3) Uani 1 1 d . . . . .
H17A H 0.440511 0.227805 0.829033 0.171 Uiso 1 1 d R U . . .
H17B H 0.405622 0.266420 0.772979 0.171 Uiso 1 1 d R U . . .
N1 N 0.09494(18) 0.4998(3) 0.5306(3) 0.0495(11) Uani 1 1 d . . . . .
N2 N 0.05155(18) 0.6318(3) 0.5316(3) 0.0498(11) Uani 1 1 d . . . . .
N3 N 0.0994(2) 0.6105(4) 0.4448(3) 0.0660(15) Uani 1 1 d . . . . .
N4 N 0.19797(18) 0.3796(4) 0.4576(3) 0.0538(12) Uani 1 1 d . . . . .
N5 N 0.28691(17) 0.3843(3) 0.4532(3) 0.0532(12) Uani 1 1 d . . . . .
N6 N 0.2604(2) 0.4550(4) 0.5453(3) 0.0632(14) Uani 1 1 d . . . . .
N7 N 0.53925(19) 0.3679(3) 0.4713(3) 0.0517(12) Uani 1 1 d . . . . .
N8 N 0.58139(18) 0.5040(3) 0.4772(3) 0.0529(12) Uani 1 1 d . . . . .
N9 N 0.6125(2) 0.3980(4) 0.5662(3) 0.0639(15) Uani 1 1 d . . . . .
N10 N 0.4558(3) -0.0038(5) 0.7522(4) 0.0834(19) Uani 1 1 d . . . . .
N11 N 0.5519(8) 0.5464(7) 0.7475(5) 0.193(8) Uani 1 1 d . . . . .
C1 C 0.0817(2) 0.5796(4) 0.5018(3) 0.0492(13) Uani 1 1 d . . . . .
C2 C 0.0450(2) 0.5816(4) 0.5847(3) 0.0578(15) Uani 1 1 d . . . . .
H2 H 0.025645 0.600019 0.617240 0.069 Uiso 1 1 calc R U . . .
C3 C 0.0710(2) 0.5002(4) 0.5828(3) 0.0563(15) Uani 1 1 d . . . . .
H3 H 0.071993 0.451755 0.613356 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2486(2) 0.4065(4) 0.4858(3) 0.0511(14) Uani 1 1 d . . . . .
C5 C 0.2582(2) 0.3406(5) 0.3979(3) 0.0610(16) Uani 1 1 d . . . . .
H5 H 0.273417 0.317079 0.363074 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2039(2) 0.3366(5) 0.4013(3) 0.0608(16) Uani 1 1 d . . . . .
H6 H 0.175122 0.308511 0.369746 0.073 Uiso 1 1 calc R U . . .
C7 C 0.5781(2) 0.4234(4) 0.5055(3) 0.0520(14) Uani 1 1 d . . . . .
C8 C 0.5414(2) 0.5012(4) 0.4213(3) 0.0561(15) Uani 1 1 d . . . . .
H8 H 0.532803 0.548552 0.389515 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5153(3) 0.4188(4) 0.4180(3) 0.0564(15) Uani 1 1 d . . . . .
H9 H 0.485166 0.400219 0.383796 0.068 Uiso 1 1 calc R U . . .
C10 C 0.500000 0.0456(10) 0.750000 0.090(4) Uani 1 2 d S T P . .
C11 C 0.4690(4) -0.0998(6) 0.7434(5) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.452670 -0.120826 0.697939 0.106 Uiso 1 1 calc R U . . .
H11B H 0.455669 -0.139072 0.775400 0.106 Uiso 1 1 calc R U . . .
C12 C 0.4004(4) 0.0302(8) 0.7359(5) 0.112(4) Uani 1 1 d . . . . .
H12A H 0.374726 -0.018437 0.741122 0.169 Uiso 1 1 calc R U . . .
H12B H 0.396806 0.080611 0.765551 0.169 Uiso 1 1 calc R U . . .
H12C H 0.391726 0.051593 0.690019 0.169 Uiso 1 1 calc R U . . .
C13 C 0.500000 0.4990(10) 0.750000 0.142(8) Uani 1 2 d S T P . .
C14 C 0.5266(18) 0.6445(11) 0.7515(15) 0.33(3) Uani 1 1 d . . . . .
H14A H 0.545603 0.673504 0.793530 0.399 Uiso 1 1 calc R U . . .
H14B H 0.534089 0.681874 0.714757 0.399 Uiso 1 1 calc R U . . .
C15 C 0.6149(11) 0.505(2) 0.7590(10) 0.300(18) Uani 1 1 d . . . . .
H15A H 0.640674 0.553116 0.754100 0.449 Uiso 1 1 calc R U . . .
H15B H 0.625670 0.478651 0.803567 0.449 Uiso 1 1 calc R U . . .
H15C H 0.615815 0.457002 0.726156 0.449 Uiso 1 1 calc R U . . .
O1S O 0.3344(4) 0.7529(9) 0.2622(6) 0.223(8) Uani 1 1 d . . . . .
N1S N 0.2567(8) 0.6518(9) 0.2623(7) 0.212(7) Uani 1 1 d D . . . .
N2S N 0.2768(4) 0.7804(8) 0.3306(7) 0.155(4) Uani 1 1 d D . . . .
C1S C 0.2938(4) 0.7293(10) 0.2807(6) 0.113(4) Uani 1 1 d D . . . .
C2S C 0.2203(8) 0.6542(12) 0.3074(12) 0.247(10) Uani 1 1 d D U . . .
H2SA H 0.231150 0.607777 0.342405 0.297 Uiso 1 1 calc R U . . .
H2SB H 0.181774 0.642220 0.283555 0.297 Uiso 1 1 calc R U . . .
C3S C 0.2250(8) 0.7457(15) 0.3364(15) 0.299(16) Uani 1 1 d D U . . .
H3SA H 0.194840 0.785058 0.312422 0.359 Uiso 1 1 calc R U . . .
H3SB H 0.222832 0.742875 0.383493 0.359 Uiso 1 1 calc R U . . .
C4S C 0.2712(12) 0.602(2) 0.2096(13) 0.356(17) Uani 1 1 d D U . . .
H4SA H 0.301652 0.632857 0.195487 0.534 Uiso 1 1 calc R U . . .
H4SB H 0.282752 0.540596 0.224799 0.534 Uiso 1 1 calc R U . . .
H4SC H 0.239218 0.598577 0.172298 0.534 Uiso 1 1 calc R U . . .
C5S C 0.3048(9) 0.8562(13) 0.3603(12) 0.282(11) Uani 1 1 d D U . . .
H5SA H 0.339874 0.862151 0.346290 0.423 Uiso 1 1 calc R U . . .
H5SB H 0.282314 0.910517 0.346997 0.423 Uiso 1 1 calc R U . . .
H5SC H 0.312181 0.849550 0.408480 0.423 Uiso 1 1 calc R U . . .


_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 O9 1.978(4) 7_556 ?
Zn1 N4 1.988(5) . ?
Zn1 N1 2.009(5) . ?
Zn1 O13 2.018(4) 7_556 ?
Zn2 O7 1.975(4) . ?
Zn2 N8 1.988(5) 5_666 ?
Zn2 N5 1.988(4) . ?
Zn2 O12 1.999(4) . ?
Zn3 O8 1.961(4) . ?
Zn3 N7 1.971(5) . ?
Zn3 N2 1.988(5) 3_545 ?
Zn3 O11 2.026(4) . ?
Zn4 O17 2.027(6) 2_656 ?
Zn4 O17 2.027(6) . ?
Zn4 O15 2.035(10) . ?
Zn4 O14 2.101(4) . ?
Zn4 O14 2.101(4) 2_656 ?
Zn4 O16 2.101(11) . ?
S1 O14 1.445(5) . ?
S1 O13 1.453(4) . ?
S1 O12 1.467(4) . ?
S1 O11 1.478(4) . ?
S2 O10 1.427(5) . ?
S2 O9 1.481(4) . ?
S2 O7 1.486(4) . ?
S2 O8 1.489(4) . ?
O1 N3 1.236(7) . ?
O2 N3 1.222(7) . ?
O3 N6 1.236(7) . ?
O4 N6 1.252(6) . ?
O5 N9 1.221(7) . ?
O6 N9 1.239(7) . ?
O15 C10 1.248(16) . ?
O16 C13 1.293(17) . ?
N1 C1 1.326(7) . ?
N1 C3 1.346(8) . ?
N2 C1 1.319(7) . ?
N2 C2 1.364(8) . ?
N3 C1 1.422(8) . ?
N4 C4 1.325(7) . ?
N4 C6 1.364(8) . ?
N5 C4 1.324(7) . ?
N5 C5 1.370(8) . ?
N6 C4 1.398(8) . ?
N7 C7 1.340(7) . ?
N7 C9 1.358(8) . ?
N8 C7 1.335(8) . ?
N8 C8 1.349(7) . ?
N9 C7 1.405(8) . ?
N10 C10 1.326(10) . ?
N10 C12 1.433(11) . ?
N10 C11 1.472(11) . ?
N11 C13 1.476(16) . ?
N11 C14 1.59(3) . ?
N11 C15 1.65(3) . ?
C2 C3 1.367(8) . ?
C5 C6 1.368(8) . ?
C8 C9 1.371(9) . ?
C11 C11 1.501(18) 2_656 ?
C14 C14 1.31(8) 2_656 ?
O1S C1S 1.207(14) . ?
N1S C4S 1.426(16) . ?
N1S C2S 1.438(9) . ?
N1S C1S 1.463(14) . ?
N2S C5S 1.384(15) . ?
N2S C3S 1.414(10) . ?
N2S C1S 1.418(12) . ?
C2S C3S 1.469(17) . ?

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
O9 Zn1 N4 108.42(19) 7_556 . ?
O9 Zn1 N1 101.7(2) 7_556 . ?
N4 Zn1 N1 135.5(2) . . ?
O9 Zn1 O13 106.98(17) 7_556 7_556 ?
N4 Zn1 O13 97.41(19) . 7_556 ?
N1 Zn1 O13 104.37(18) . 7_556 ?
O7 Zn2 N8 109.12(19) . 5_666 ?
O7 Zn2 N5 102.3(2) . . ?
N8 Zn2 N5 134.1(2) 5_666 . ?
O7 Zn2 O12 105.88(18) . . ?
N8 Zn2 O12 100.89(19) 5_666 . ?
N5 Zn2 O12 101.72(19) . . ?
O8 Zn3 N7 105.7(2) . . ?
O8 Zn3 N2 102.6(2) . 3_545 ?
N7 Zn3 N2 137.09(19) . 3_545 ?
O8 Zn3 O11 107.98(17) . . ?
N7 Zn3 O11 100.50(19) . . ?
N2 Zn3 O11 100.6(2) 3_545 . ?
O17 Zn4 O17 174.9(5) 2_656 . ?
O17 Zn4 O15 92.6(2) 2_656 . ?
O17 Zn4 O15 92.6(2) . . ?
O17 Zn4 O14 93.9(2) 2_656 . ?
O17 Zn4 O14 86.1(2) . . ?
O15 Zn4 O14 89.71(13) . . ?
O17 Zn4 O14 86.1(2) 2_656 2_656 ?
O17 Zn4 O14 93.9(2) . 2_656 ?
O15 Zn4 O14 89.71(13) . 2_656 ?
O14 Zn4 O14 179.4(3) . 2_656 ?
O17 Zn4 O16 87.4(2) 2_656 . ?
O17 Zn4 O16 87.4(2) . . ?
O15 Zn4 O16 180.0 . . ?
O14 Zn4 O16 90.29(13) . . ?
O14 Zn4 O16 90.29(13) 2_656 . ?
O14 S1 O13 111.1(3) . . ?
O14 S1 O12 108.2(3) . . ?
O13 S1 O12 109.5(2) . . ?
O14 S1 O11 109.3(3) . . ?
O13 S1 O11 108.4(2) . . ?
O12 S1 O11 110.3(3) . . ?
O10 S2 O9 110.1(3) . . ?
O10 S2 O7 111.2(3) . . ?
O9 S2 O7 108.9(2) . . ?
O10 S2 O8 109.8(3) . . ?
O9 S2 O8 108.5(3) . . ?
O7 S2 O8 108.3(3) . . ?
S2 O7 Zn2 127.4(3) . . ?
S2 O8 Zn3 135.8(3) . . ?
S2 O9 Zn1 134.5(2) . 7_556 ?
S1 O11 Zn3 130.1(3) . . ?
S1 O12 Zn2 136.9(3) . . ?
S1 O13 Zn1 125.9(2) . 7_556 ?
S1 O14 Zn4 137.2(3) . . ?
C10 O15 Zn4 180.0 . . ?
C13 O16 Zn4 180.0 . . ?
C1 N1 C3 104.4(5) . . ?
C1 N1 Zn1 128.5(4) . . ?
C3 N1 Zn1 126.6(4) . . ?
C1 N2 C2 104.1(5) . . ?
C1 N2 Zn3 126.6(4) . 3_455 ?
C2 N2 Zn3 128.7(4) . 3_455 ?
O2 N3 O1 125.1(6) . . ?
O2 N3 C1 118.0(5) . . ?
O1 N3 C1 116.9(6) . . ?
C4 N4 C6 104.2(5) . . ?
C4 N4 Zn1 124.0(4) . . ?
C6 N4 Zn1 131.7(4) . . ?
C4 N5 C5 104.1(5) . . ?
C4 N5 Zn2 127.5(4) . . ?
C5 N5 Zn2 127.8(4) . . ?
O3 N6 O4 123.7(6) . . ?
O3 N6 C4 118.0(5) . . ?
O4 N6 C4 118.3(5) . . ?
C7 N7 C9 103.2(5) . . ?
C7 N7 Zn3 128.1(4) . . ?
C9 N7 Zn3 128.2(4) . . ?
C7 N8 C8 104.2(5) . . ?
C7 N8 Zn2 125.4(4) . 5_666 ?
C8 N8 Zn2 130.2(4) . 5_666 ?
O5 N9 O6 124.4(6) . . ?
O5 N9 C7 118.1(5) . . ?
O6 N9 C7 117.4(6) . . ?
C10 N10 C12 124.0(9) . . ?
C10 N10 C11 108.3(8) . . ?
C12 N10 C11 122.4(8) . . ?
C13 N11 C14 94.0(18) . . ?
C13 N11 C15 128.8(14) . . ?
C14 N11 C15 135(2) . . ?
N2 C1 N1 114.5(5) . . ?
N2 C1 N3 121.0(5) . . ?
N1 C1 N3 124.4(5) . . ?
N2 C2 C3 108.1(6) . . ?
N1 C3 C2 108.8(6) . . ?
N5 C4 N4 114.9(6) . . ?
N5 C4 N6 122.8(5) . . ?
N4 C4 N6 122.3(5) . . ?
C6 C5 N5 108.2(6) . . ?
N4 C6 C5 108.6(6) . . ?
N8 C7 N7 114.6(6) . . ?
N8 C7 N9 123.1(5) . . ?
N7 C7 N9 122.3(6) . . ?
N8 C8 C9 108.7(6) . . ?
N7 C9 C8 109.3(6) . . ?
O15 C10 N10 123.3(6) . . ?
O15 C10 N10 123.3(6) . 2_656 ?
N10 C10 N10 113.4(13) . 2_656 ?
N10 C11 C11 103.0(5) . 2_656 ?
O16 C13 N11 118.2(9) . 2_656 ?
O16 C13 N11 118.2(8) . . ?
N11 C13 N11 123.6(17) 2_656 . ?
C14 C14 N11 113.9(16) 2_656 . ?
C4S N1S C2S 144(2) . . ?
C4S N1S C1S 110(2) . . ?
C2S N1S C1S 105.2(8) . . ?
C5S N2S C3S 129.2(16) . . ?
C5S N2S C1S 123.4(15) . . ?
C3S N2S C1S 107.0(9) . . ?
O1S C1S N2S 118.9(14) . . ?
O1S C1S N1S 131.6(15) . . ?
N2S C1S N1S 109.4(10) . . ?
N1S C2S C3S 106.4(8) . . ?
N2S C3S C2S 106.8(8) . . ?

_refine_diff_density_max         1.685
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.222


_chemical_compound_source        'Solvothermal reaction'
