# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

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

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 1920873'
loop_
_audit_author_name
_audit_author_address
'Chang Seop Hong'
;Korea University
South Korea
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H13 O10 S Zn0.50'
_chemical_formula_weight         321.92

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'
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      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                   6.5970(13)
_cell_length_b                   7.4350(15)
_cell_length_c                   13.278(3)
_cell_angle_alpha                74.22(3)
_cell_angle_beta                 88.27(3)
_cell_angle_gamma                77.73(3)
_cell_volume                     612.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13405
_cell_measurement_theta_min      0.40107
_cell_measurement_theta_max      33.7489

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.266
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8328
_exptl_absorpt_correction_T_max  0.8838
_exptl_absorpt_process_details   HKL3000-Scalepack
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.850
_diffrn_radiation_type           synchrotron
_diffrn_source                   'bending magnet beamline'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7149
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         41.744
_diffrn_reflns_theta_full        30.664
_diffrn_measured_fraction_theta_max 0.738
_diffrn_measured_fraction_theta_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.738
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_point_group_measured_fraction_full 0.916
_reflns_number_total             3646
_reflns_number_gt                3520
_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 ADSC Quantum-210'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_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)+(0.1138P)²+0.3201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3646
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1519
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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
C1 C 0.7144(3) 1.0097(3) 0.82896(13) 0.0126(3) Uani 1 1 d . . . . .
C2 C 0.7428(3) 0.8536(3) 0.91616(14) 0.0131(3) Uani 1 1 d . . . . .
C3 C 0.7603(3) 0.8796(3) 1.01598(13) 0.0131(3) Uani 1 1 d . . . . .
C4 C 0.7517(3) 1.0645(3) 1.02662(14) 0.0139(3) Uani 1 1 d . . . . .
C5 C 0.7184(3) 1.2220(3) 0.93728(15) 0.0150(3) Uani 1 1 d . . . . .
C6 C 0.6997(3) 1.1945(3) 0.83956(14) 0.0142(3) Uani 1 1 d . . . . .
C7 C 0.7869(3) 0.7168(3) 1.11052(14) 0.0144(3) Uani 1 1 d . . . . .
S1 S 0.71653(6) 0.97613(6) 0.70250(3) 0.01162(13) Uani 1 1 d . . . . .
O1 O 0.6553(2) 0.7938(2) 0.71406(11) 0.0161(3) Uani 1 1 d . . . . .
O2 O 0.9313(2) 0.9677(2) 0.66868(11) 0.0155(3) Uani 1 1 d . . . . .
O3 O 0.5733(2) 1.1402(2) 0.63690(11) 0.0161(3) Uani 1 1 d . . . . .
O4 O 0.7750(2) 0.5514(2) 1.09537(11) 0.0177(3) Uani 1 1 d . . . . .
O5 O 0.8164(2) 0.7356(2) 1.19815(11) 0.0175(3) Uani 1 1 d . . . . .
O6 O 0.7721(2) 1.0997(2) 1.11949(11) 0.0179(3) Uani 1 1 d . . . . .
Zn1 Zn 0.000000 0.500000 0.500000 0.01121(12) Uani 1 2 d S . P . .
O7 O 0.1652(2) 0.2182(2) 0.55322(11) 0.0164(3) Uani 1 1 d . . . . .
O8 O 0.2673(2) 0.5902(2) 0.52662(11) 0.0158(3) Uani 1 1 d . . . . .
O9 O -0.0989(2) 0.4961(2) 0.64950(10) 0.0150(3) Uani 1 1 d . . . . .
H1 H 0.752(5) 0.718(5) 0.912(2) 0.016(7) Uiso 1 1 d . . . . .
H2 H 0.706(5) 1.350(5) 0.942(2) 0.018(7) Uiso 1 1 d . . . . .
H3 H 0.673(6) 1.316(5) 0.774(3) 0.025(8) Uiso 1 1 d . . . . .
H4 H 0.773(7) 0.451(7) 1.162(4) 0.047(12) Uiso 1 1 d . . . . .
H5 H 0.774(7) 0.989(6) 1.170(3) 0.039(10) Uiso 1 1 d . . . . .
O10 O 0.2772(2) 0.6806(2) 0.71917(11) 0.0154(3) 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
C1 C2 1.383(3) . ?
C1 C6 1.401(3) . ?
C1 S1 1.7629(18) . ?
C2 C3 1.402(2) . ?
C3 C4 1.409(3) . ?
C3 C7 1.473(3) . ?
C4 O6 1.345(2) . ?
C4 C5 1.406(3) . ?
C5 C6 1.380(3) . ?
C7 O5 1.235(2) . ?
C7 O4 1.317(3) . ?
S1 O3 1.4564(16) . ?
S1 O1 1.4630(16) . ?
S1 O2 1.4668(14) . ?
Zn1 O9 2.0655(14) . ?
Zn1 O9 2.0655(14) 2_566 ?
Zn1 O7 2.0849(17) 2_566 ?
Zn1 O7 2.0849(17) . ?
Zn1 O8 2.0862(15) . ?
Zn1 O8 2.0863(15) 2_566 ?

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
C2 C1 C6 120.57(16) . . ?
C2 C1 S1 120.09(14) . . ?
C6 C1 S1 119.15(14) . . ?
C1 C2 C3 119.85(17) . . ?
C2 C3 C4 119.70(17) . . ?
C2 C3 C7 121.18(17) . . ?
C4 C3 C7 119.12(16) . . ?
O6 C4 C5 117.40(18) . . ?
O6 C4 C3 122.99(17) . . ?
C5 C4 C3 119.61(17) . . ?
C6 C5 C4 120.04(18) . . ?
C5 C6 C1 120.19(17) . . ?
O5 C7 O4 122.55(18) . . ?
O5 C7 C3 121.81(18) . . ?
O4 C7 C3 115.63(16) . . ?
O3 S1 O1 113.80(9) . . ?
O3 S1 O2 112.07(9) . . ?
O1 S1 O2 111.43(9) . . ?
O3 S1 C1 106.93(9) . . ?
O1 S1 C1 106.25(9) . . ?
O2 S1 C1 105.75(9) . . ?
O9 Zn1 O9 180.0 . 2_566 ?
O9 Zn1 O7 89.35(6) . 2_566 ?
O9 Zn1 O7 90.65(6) 2_566 2_566 ?
O9 Zn1 O7 90.65(6) . . ?
O9 Zn1 O7 89.35(6) 2_566 . ?
O7 Zn1 O7 180.00(5) 2_566 . ?
O9 Zn1 O8 91.51(6) . . ?
O9 Zn1 O8 88.49(6) 2_566 . ?
O7 Zn1 O8 91.49(6) 2_566 . ?
O7 Zn1 O8 88.51(6) . . ?
O9 Zn1 O8 88.49(6) . 2_566 ?
O9 Zn1 O8 91.51(6) 2_566 2_566 ?
O7 Zn1 O8 88.51(6) 2_566 2_566 ?
O7 Zn1 O8 91.49(6) . 2_566 ?
O8 Zn1 O8 180.0 . 2_566 ?

_refine_diff_density_max         1.011
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.180

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1920874'
loop_
_audit_author_name
_audit_author_address
'Chang Seop Hong'
;Korea University
South Korea
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H30 O22 S2 Zn'
_chemical_formula_weight         679.87

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'
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      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                   6.520(6)
_cell_length_b                   7.123(6)
_cell_length_c                   14.542(13)
_cell_angle_alpha                92.562(8)
_cell_angle_beta                 96.661(8)
_cell_angle_gamma                102.857(8)
_cell_volume                     652.2(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16273
_cell_measurement_theta_min      2.828
_cell_measurement_theta_max      28.3775

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_F_000             352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.199
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8695
_exptl_absorpt_correction_T_max  0.8895
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14888
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.828
_diffrn_reflns_theta_max         28.455
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3244
_reflns_number_gt                2887
_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 SMART APEXll'
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_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)+(0.0968P)²+0.5526P] 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         3244
_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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 0.500000 0.500000 1.000000 0.01250(15) Uani 1 2 d S . P . .
O1 O 0.2661(3) 0.2572(3) 1.02053(13) 0.0165(4) Uani 1 1 d . . . . .
O2 O 0.3007(3) 0.6773(3) 1.02702(14) 0.0192(4) Uani 1 1 d . . . . .
O3 O 0.3788(3) 0.4811(3) 0.85884(13) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.6005(4) 0.8378(3) 0.64367(17) 0.0116(4) Uani 1 1 d . . . . .
C2 C 0.3837(4) 0.7626(3) 0.64520(19) 0.0148(5) Uani 1 1 d . . . . .
H2 H 0.324811 0.763670 0.701936 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2553(4) 0.6865(4) 0.56317(18) 0.0150(5) Uani 1 1 d . . . . .
H3 H 0.107638 0.636608 0.563510 0.018 Uiso 1 1 calc R U . . .
C4 C 0.3425(4) 0.6832(3) 0.48066(17) 0.0126(5) Uani 1 1 d . . . . .
C5 C 0.5602(4) 0.7612(3) 0.47870(17) 0.0120(5) Uani 1 1 d . . . . .
C6 C 0.6875(4) 0.8378(3) 0.56137(17) 0.0125(5) Uani 1 1 d . . . . .
H6 H 0.834798 0.890241 0.561211 0.015 Uiso 1 1 calc R U . . .
S1 S 0.77073(9) 0.92508(8) 0.74717(4) 0.01115(17) Uani 1 1 d . . . . .
O4 O 0.6382(3) 0.9331(3) 0.82036(13) 0.0159(4) Uani 1 1 d . . . . .
O5 O 0.9101(3) 0.7916(3) 0.76301(14) 0.0172(4) Uani 1 1 d . . . . .
O6 O 0.8946(3) 1.1166(2) 0.73076(13) 0.0150(4) Uani 1 1 d . . . . .
C7 C 0.6529(4) 0.7608(3) 0.39112(18) 0.0135(5) Uani 1 1 d . . . . .
O8 O 0.8582(3) 0.8332(3) 0.40134(13) 0.0194(4) Uani 1 1 d . . . . .
H8 H 0.904940 0.818097 0.350741 0.029 Uiso 1 1 calc R U . . .
O9 O 0.5479(3) 0.6967(3) 0.31570(13) 0.0171(4) Uani 1 1 d . . . . .
O7 O 0.2126(3) 0.6009(3) 0.40349(13) 0.0170(4) Uani 1 1 d . . . . .
H7 H 0.283249 0.602025 0.358656 0.026 Uiso 1 1 calc R U . . .
O10 O 0.7374(3) 0.0508(3) 0.10245(14) 0.0178(4) Uani 1 1 d . . . . .
O11 O 0.0480(3) 0.5504(3) 0.16187(14) 0.0177(4) 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 O2 2.060(2) 2_667 ?
Zn1 O2 2.060(2) . ?
Zn1 O1 2.094(2) 2_667 ?
Zn1 O1 2.094(2) . ?
Zn1 O3 2.099(2) . ?
Zn1 O3 2.099(2) 2_667 ?
C1 C6 1.383(4) . ?
C1 C2 1.399(4) . ?
C1 S1 1.762(3) . ?
C2 C3 1.388(4) . ?
C3 C4 1.388(4) . ?
C4 O7 1.349(3) . ?
C4 C5 1.408(3) . ?
C5 C6 1.393(3) . ?
C5 C7 1.472(4) . ?
S1 O4 1.453(2) . ?
S1 O5 1.462(2) . ?
S1 O6 1.468(2) . ?
C7 O9 1.234(3) . ?
C7 O8 1.311(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O2 180.00(7) 2_667 . ?
O2 Zn1 O1 90.37(10) 2_667 2_667 ?
O2 Zn1 O1 89.63(10) . 2_667 ?
O2 Zn1 O1 89.63(10) 2_667 . ?
O2 Zn1 O1 90.37(10) . . ?
O1 Zn1 O1 180.0 2_667 . ?
O2 Zn1 O3 91.04(8) 2_667 . ?
O2 Zn1 O3 88.96(8) . . ?
O1 Zn1 O3 89.77(8) 2_667 . ?
O1 Zn1 O3 90.23(8) . . ?
O2 Zn1 O3 88.96(8) 2_667 2_667 ?
O2 Zn1 O3 91.04(8) . 2_667 ?
O1 Zn1 O3 90.23(8) 2_667 2_667 ?
O1 Zn1 O3 89.77(8) . 2_667 ?
O3 Zn1 O3 180.0 . 2_667 ?
C6 C1 C2 120.7(2) . . ?
C6 C1 S1 118.47(19) . . ?
C2 C1 S1 120.8(2) . . ?
C3 C2 C1 119.5(2) . . ?
C4 C3 C2 120.0(2) . . ?
O7 C4 C3 117.8(2) . . ?
O7 C4 C5 121.6(2) . . ?
C3 C4 C5 120.6(2) . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 C7 120.3(2) . . ?
C4 C5 C7 120.8(2) . . ?
C1 C6 C5 120.3(2) . . ?
O4 S1 O5 113.08(12) . . ?
O4 S1 O6 112.30(11) . . ?
O5 S1 O6 110.29(13) . . ?
O4 S1 C1 107.36(13) . . ?
O5 S1 C1 106.75(12) . . ?
O6 S1 C1 106.66(12) . . ?
O9 C7 O8 123.4(2) . . ?
O9 C7 C5 123.2(2) . . ?
O8 C7 C5 113.4(2) . . ?

_refine_diff_density_max         1.032
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.185

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

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 1920875'
loop_
_audit_author_name
_audit_author_address
'Chang Seop Hong'
;Korea University
South Korea
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 O16 S2 Zn'
_chemical_formula_weight         567.74

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'
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           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                   29.1076(10)
_cell_length_b                   5.2452(2)
_cell_length_c                   20.7121(8)
_cell_angle_alpha                90
_cell_angle_beta                 133.431(4)
_cell_angle_gamma                90
_cell_volume                     2296.41(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    27914
_cell_measurement_theta_min      2.7085
_cell_measurement_theta_max      27.475

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.326
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8265
_exptl_absorpt_correction_T_max  0.8904
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26036
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.708
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2850
_reflns_number_gt                2283
_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 SMART APEXll'
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_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)+(0.0795P)²+0.5766P] 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         2850
_refine_ls_number_parameters     144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.181
_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 0.000000 0.000000 0.000000 0.03035(16) Uani 1 2 d S . P . .
O1 O 0.04980(7) 0.3157(3) 0.01055(11) 0.0330(4) Uani 1 1 d . . . . .
O6 O 0.07273(8) 0.7668(3) 0.03370(12) 0.0374(4) Uani 1 1 d . . . . .
O7 O 0.04444(10) 0.0181(3) 0.13081(14) 0.0429(5) Uani 1 1 d . . . . .
C1 C 0.16495(10) 0.4599(4) 0.10374(15) 0.0242(4) Uani 1 1 d . . . . .
S1 S 0.09280(3) 0.51321(8) 0.07451(4) 0.02408(17) Uani 1 1 d . . . . .
O2 O 0.10540(10) 0.5027(3) 0.15515(13) 0.0414(5) Uani 1 1 d . . . . .
C2 C 0.21542(10) 0.6246(4) 0.16495(14) 0.0279(4) Uani 1 1 d . . . . .
H2 H 0.210299 0.757353 0.189290 0.034 Uiso 1 1 calc R U . . .
C3 C 0.27251(10) 0.5926(5) 0.18956(15) 0.0301(5) Uani 1 1 d . . . . .
H3 H 0.305880 0.702903 0.230519 0.036 Uiso 1 1 calc R U . . .
C4 C 0.28042(10) 0.3932(4) 0.15280(14) 0.0272(4) Uani 1 1 d . . . . .
O3 O 0.33730(7) 0.3751(4) 0.17894(12) 0.0402(4) Uani 1 1 d . . . . .
H4 H 0.336647 0.258650 0.151909 0.060 Uiso 1 1 calc R U . . .
C5 C 0.22958(9) 0.2288(4) 0.09042(13) 0.0259(4) Uani 1 1 d . . . . .
C7 C 0.23708(12) 0.0250(4) 0.04978(17) 0.0294(5) Uani 1 1 d . . . . .
O4 O 0.28750(9) -0.0146(3) 0.07028(14) 0.0398(5) Uani 1 1 d . . . . .
O5 O 0.18625(8) -0.1097(4) -0.01068(11) 0.0392(4) Uani 1 1 d . . . . .
H5 H 0.194690 -0.224440 -0.027995 0.059 Uiso 1 1 calc R U . . .
C6 C 0.17185(9) 0.2638(4) 0.06696(14) 0.0258(4) Uani 1 1 d . . . . .
H1 H 0.138198 0.154126 0.026420 0.031 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 O7 2.050(2) . ?
Zn1 O7 2.050(2) 5 ?
Zn1 O6 2.1055(15) 5_565 ?
Zn1 O6 2.1055(15) 1_545 ?
Zn1 O1 2.1109(15) 5 ?
Zn1 O1 2.1109(15) . ?
O1 S1 1.4541(16) . ?
O6 S1 1.4651(16) . ?
C1 C6 1.374(3) . ?
C1 C2 1.397(3) . ?
C1 S1 1.763(2) . ?
S1 O2 1.444(2) . ?
C2 C3 1.373(3) . ?
C3 C4 1.402(3) . ?
C4 O3 1.346(2) . ?
C4 C5 1.405(3) . ?
C5 C6 1.404(3) . ?
C5 C7 1.467(3) . ?
C7 O4 1.233(3) . ?
C7 O5 1.307(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Zn1 O7 180.00(9) . 5 ?
O7 Zn1 O6 89.33(7) . 5_565 ?
O7 Zn1 O6 90.67(7) 5 5_565 ?
O7 Zn1 O6 90.67(7) . 1_545 ?
O7 Zn1 O6 89.33(7) 5 1_545 ?
O6 Zn1 O6 180.00(11) 5_565 1_545 ?
O7 Zn1 O1 86.43(7) . 5 ?
O7 Zn1 O1 93.57(7) 5 5 ?
O6 Zn1 O1 87.65(6) 5_565 5 ?
O6 Zn1 O1 92.35(6) 1_545 5 ?
O7 Zn1 O1 93.57(7) . . ?
O7 Zn1 O1 86.43(7) 5 . ?
O6 Zn1 O1 92.35(6) 5_565 . ?
O6 Zn1 O1 87.65(6) 1_545 . ?
O1 Zn1 O1 180.0 5 . ?
S1 O1 Zn1 138.83(10) . . ?
S1 O6 Zn1 129.04(10) . 1_565 ?
C6 C1 C2 120.17(19) . . ?
C6 C1 S1 121.48(16) . . ?
C2 C1 S1 118.35(16) . . ?
O2 S1 O1 113.68(10) . . ?
O2 S1 O6 112.68(10) . . ?
O1 S1 O6 111.66(9) . . ?
O2 S1 C1 107.54(11) . . ?
O1 S1 C1 106.01(10) . . ?
O6 S1 C1 104.51(10) . . ?
C3 C2 C1 120.71(19) . . ?
C2 C3 C4 119.9(2) . . ?
O3 C4 C3 116.7(2) . . ?
O3 C4 C5 123.6(2) . . ?
C3 C4 C5 119.66(19) . . ?
C6 C5 C4 119.42(19) . . ?
C6 C5 C7 120.8(2) . . ?
C4 C5 C7 119.80(19) . . ?
O4 C7 O5 122.3(2) . . ?
O4 C7 C5 122.4(2) . . ?
O5 C7 C5 115.25(19) . . ?
C1 C6 C5 120.2(2) . . ?

_refine_diff_density_max         0.494
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.101


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.042 0.250 145.3 13.2
2 0.000 -0.078 0.750 145.3 13.2
3 0.500 -0.049 0.250 145.3 13.2
4 0.500 -0.031 0.750 145.3 13.2
_platon_squeeze_details          
;
;

