# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Zn_MOF
_database_code_depnum_ccdc_archive 'CCDC 2099125'
loop_
_audit_author_name
_audit_author_address
'Ai-Xin Zhu'
;Yunnan Normal University
China
;
_audit_update_record             
;
2021-07-25 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H16 N3 O8 S4 Zn2'
_chemical_formula_weight         721.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   14.3455(5)
_cell_length_b                   27.8054(11)
_cell_length_c                   27.7080(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.205(2)
_cell_angle_gamma                90
_cell_volume                     11052.2(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    73181
_cell_measurement_theta_min      3.177
_cell_measurement_theta_max      72.303

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.867
_exptl_crystal_F_000             2904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.714
_shelx_estimated_absorpt_T_min   0.425
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4532
_exptl_absorpt_correction_T_max  0.7621
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            135067
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.179
_diffrn_reflns_theta_max         72.694
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10980
_reflns_number_gt                10112
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.1000P)²+250.8000P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10980
_refine_ls_number_parameters     362
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.1137
_refine_ls_wR_factor_ref         0.2794
_refine_ls_wR_factor_gt          0.2747
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.138
_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 0.24142(7) 0.29927(3) 0.45305(4) 0.0280(3) Uani 1 1 d . . . . .
Zn2 Zn 0.64705(6) 0.25370(3) 0.49648(4) 0.0193(2) Uani 1 1 d . . . . .
S1 S 0.0926(2) 0.47526(10) 0.4702(2) 0.1065(17) Uani 1 1 d . U . . .
S2 S 0.11224(18) 0.58646(9) 0.48250(19) 0.0870(13) Uani 1 1 d . U . . .
S3 S 0.0950(3) 0.2854(3) 0.27592(13) 0.133(2) Uani 1 1 d . U . . .
S4 S 0.1126(2) 0.2681(3) 0.16421(12) 0.1236(19) Uani 1 1 d . U . . .
O1 O 0.2632(5) 0.3680(2) 0.4678(3) 0.0523(17) Uani 1 1 d . . . . .
O2 O 0.1144(7) 0.3751(3) 0.4598(6) 0.126(5) Uani 1 1 d . U . . .
O3 O 0.3205(4) 0.6748(2) 0.4988(4) 0.062(2) Uani 1 1 d . . . . .
O4 O 0.1683(4) 0.6814(2) 0.4934(4) 0.065(2) Uani 1 1 d . . . . .
O5 O 0.2635(6) 0.2876(3) 0.3851(2) 0.0578(19) Uani 1 1 d . . . . .
O6 O 0.1168(9) 0.2958(6) 0.3759(4) 0.131(5) Uani 1 1 d . U . . .
O7 O 0.3203(5) 0.2580(3) 0.0748(2) 0.058(2) Uani 1 1 d . . . . .
O8 O 0.1708(5) 0.2504(3) 0.0688(2) 0.059(2) Uani 1 1 d . U . . .
N1 N 0.3582(4) 0.2700(2) 0.4808(2) 0.0270(13) Uani 1 1 d . . . . .
N2 N 0.3650(5) 0.2346(3) 0.5149(2) 0.0336(15) Uani 1 1 d . . . . .
N3 N 0.5074(4) 0.2541(2) 0.4960(3) 0.0257(13) Uani 1 1 d . . . . .
C1 C 0.1899(8) 0.3912(4) 0.4672(5) 0.066(3) Uani 1 1 d . . . . .
C2 C 0.2010(7) 0.4446(4) 0.4740(5) 0.062(3) Uani 1 1 d . . . . .
C3 C 0.2713(7) 0.4738(3) 0.4811(5) 0.060(3) Uani 1 1 d D . . . .
C4 C 0.2453(8) 0.5231(3) 0.4843(5) 0.056(3) Uani 1 1 d . . . . .
C5 C 0.1500(8) 0.5282(4) 0.4792(5) 0.066(3) Uani 1 1 d . U . . .
C6 C 0.2904(7) 0.5709(3) 0.4898(6) 0.066(4) Uani 1 1 d D . . . .
C7 C 0.2283(7) 0.6052(3) 0.4901(4) 0.050(2) Uani 1 1 d . . . . .
C8 C 0.3717(10) 0.4601(5) 0.4823(7) 0.097(5) Uani 1 1 d D U . . .
H8A H 0.3784 0.4258 0.4799 0.145 Uiso 1 1 d R U . . .
H8B H 0.3964 0.4750 0.4538 0.145 Uiso 1 1 d R U . . .
H8C H 0.4050 0.4715 0.5101 0.145 Uiso 1 1 d R U . . .
C9 C 0.3889(7) 0.5765(4) 0.4957(7) 0.084(4) Uani 1 1 d D U . . .
H9A H 0.4191 0.5449 0.4940 0.126 Uiso 1 1 calc R U . . .
H9B H 0.4132 0.5972 0.4701 0.126 Uiso 1 1 calc R U . . .
H9C H 0.4019 0.5912 0.5272 0.126 Uiso 1 1 calc R U . . .
C10 C 0.2405(6) 0.6586(2) 0.4944(3) 0.0385(19) Uani 1 1 d . . . . .
C11 C 0.1941(9) 0.2878(7) 0.3600(4) 0.085(5) Uani 1 1 d . . . . .
C12 C 0.2035(9) 0.2794(7) 0.3077(4) 0.084(5) Uani 1 1 d . . . . .
C13 C 0.2737(8) 0.2742(6) 0.2776(4) 0.075(4) Uani 1 1 d D . . . .
C14 C 0.2444(8) 0.2704(5) 0.2270(3) 0.062(3) Uani 1 1 d . . . . .
C15 C 0.1527(9) 0.2686(9) 0.2219(4) 0.124(8) Uani 1 1 d . . . . .
C16 C 0.2903(7) 0.2661(7) 0.1816(4) 0.087(5) Uani 1 1 d D . . . .
C17 C 0.2277(6) 0.2604(5) 0.1442(3) 0.057(3) Uani 1 1 d . . . . .
C18 C 0.3794(12) 0.2689(9) 0.2892(7) 0.126(7) Uani 1 1 d D U . . .
H18A H 0.4143 0.2656 0.2590 0.190 Uiso 1 1 calc R U . . .
H18B H 0.4012 0.2974 0.3066 0.190 Uiso 1 1 calc R U . . .
H18C H 0.3894 0.2402 0.3091 0.190 Uiso 1 1 calc R U . . .
C19 C 0.3901(8) 0.2621(7) 0.1721(5) 0.095(5) Uani 1 1 d D U . . .
H19A H 0.4003 0.2597 0.1372 0.143 Uiso 1 1 calc R U . . .
H19B H 0.4222 0.2907 0.1846 0.143 Uiso 1 1 calc R U . . .
H19C H 0.4149 0.2334 0.1881 0.143 Uiso 1 1 calc R U . . .
C20 C 0.2402(6) 0.2565(3) 0.0910(3) 0.0339(18) Uani 1 1 d . . . . .
C21 C 0.4694(6) 0.3205(4) 0.4345(4) 0.047(2) Uani 1 1 d . . . . .
H21A H 0.5372 0.3235 0.4313 0.071 Uiso 1 1 calc R U . . .
H21B H 0.4420 0.3126 0.4031 0.071 Uiso 1 1 calc R U . . .
H21C H 0.4436 0.3510 0.4461 0.071 Uiso 1 1 calc R U . . .
C22 C 0.4467(5) 0.2803(3) 0.4708(3) 0.0303(17) Uani 1 1 d . . . . .
C23 C 0.4536(6) 0.2255(3) 0.5217(4) 0.038(2) Uani 1 1 d . . . . .
H23A H 0.4764 0.2011 0.5426 0.046 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 1.938(7) . ?
Zn1 N2 2.003(7) 7_556 ?
Zn1 O1 1.980(6) . ?
Zn1 N1 2.012(6) . ?
Zn2 N3 2.004(6) . ?
Zn2 O4 2.036(7) 3_545 ?
Zn2 O7 2.034(7) 2_655 ?
Zn2 O3 2.047(6) 5_666 ?
Zn2 O8 2.035(7) 8_556 ?
Zn2 Zn2 2.9666(16) 7_656 ?
S1 C5 1.704(11) . ?
S1 C2 1.776(11) . ?
S2 C5 1.712(11) . ?
S2 C7 1.756(10) . ?
S3 C15 1.775(15) . ?
S3 C12 1.794(14) . ?
S4 C15 1.698(12) . ?
S4 C17 1.756(10) . ?
O1 C1 1.232(13) . ?
O2 C1 1.189(14) . ?
O3 C10 1.238(10) . ?
O3 Zn2 2.047(6) 5_666 ?
O4 C10 1.213(11) . ?
O4 Zn2 2.036(7) 3_455 ?
O5 C11 1.212(14) . ?
O6 C11 1.215(16) . ?
O7 C20 1.236(11) . ?
O7 Zn2 2.035(7) 2_655 ?
O8 C20 1.181(11) . ?
O8 Zn2 2.035(7) 8_455 ?
N1 C22 1.332(10) . ?
N1 N2 1.368(9) . ?
N2 C23 1.309(10) . ?
N2 Zn1 2.003(7) 7_556 ?
N3 C23 1.319(11) . ?
N3 C22 1.332(11) . ?
C1 C2 1.504(14) . ?
C2 C3 1.309(14) . ?
C3 C4 1.424(12) . ?
C3 C8 1.490(16) . ?
C4 C5 1.381(16) . ?
C4 C6 1.486(12) . ?
C6 C7 1.306(14) . ?
C6 C9 1.431(13) . ?
C7 C10 1.500(11) . ?
C8 H8A 0.9601 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.474(16) . ?
C12 C13 1.318(17) . ?
C13 C14 1.464(14) . ?
C13 C18 1.557(18) . ?
C14 C15 1.324(16) . ?
C14 C16 1.427(14) . ?
C16 C17 1.379(15) . ?
C16 C19 1.461(14) . ?
C17 C20 1.490(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.537(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9500 . ?

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 N2 118.6(3) . 7_556 ?
O5 Zn1 O1 109.6(3) . . ?
N2 Zn1 O1 118.8(3) 7_556 . ?
O5 Zn1 N1 99.5(3) . . ?
N2 Zn1 N1 106.0(2) 7_556 . ?
O1 Zn1 N1 100.5(3) . . ?
N3 Zn2 O4 99.0(2) . 3_545 ?
N3 Zn2 O7 103.1(3) . 2_655 ?
O4 Zn2 O7 89.0(4) 3_545 2_655 ?
N3 Zn2 O3 102.8(2) . 5_666 ?
O4 Zn2 O3 158.2(2) 3_545 5_666 ?
O7 Zn2 O3 87.2(4) 2_655 5_666 ?
N3 Zn2 O8 99.8(3) . 8_556 ?
O4 Zn2 O8 87.8(4) 3_545 8_556 ?
O7 Zn2 O8 157.1(2) 2_655 8_556 ?
O3 Zn2 O8 87.4(4) 5_666 8_556 ?
N3 Zn2 Zn2 175.0(2) . 7_656 ?
O4 Zn2 Zn2 77.58(17) 3_545 7_656 ?
O7 Zn2 Zn2 80.53(19) 2_655 7_656 ?
O3 Zn2 Zn2 80.61(17) 5_666 7_656 ?
O8 Zn2 Zn2 76.60(19) 8_556 7_656 ?
C5 S1 C2 89.1(5) . . ?
C5 S2 C7 89.3(5) . . ?
C15 S3 C12 89.0(6) . . ?
C15 S4 C17 89.0(6) . . ?
C1 O1 Zn1 111.6(7) . . ?
C10 O3 Zn2 124.7(5) . 5_666 ?
C10 O4 Zn2 129.9(5) . 3_455 ?
C11 O5 Zn1 114.8(8) . . ?
C20 O7 Zn2 124.6(6) . 2_655 ?
C20 O8 Zn2 131.2(6) . 8_455 ?
C22 N1 N2 103.5(6) . . ?
C22 N1 Zn1 128.8(6) . . ?
N2 N1 Zn1 127.7(5) . . ?
C23 N2 N1 107.7(7) . . ?
C23 N2 Zn1 125.9(6) . 7_556 ?
N1 N2 Zn1 126.3(5) . 7_556 ?
C23 N3 C22 103.4(6) . . ?
C23 N3 Zn2 125.5(6) . . ?
C22 N3 Zn2 131.1(5) . . ?
O2 C1 O1 125.6(11) . . ?
O2 C1 C2 119.2(11) . . ?
O1 C1 C2 115.1(9) . . ?
C3 C2 C1 135.3(10) . . ?
C3 C2 S1 112.6(8) . . ?
C1 C2 S1 112.0(7) . . ?
C2 C3 C4 113.9(10) . . ?
C2 C3 C8 126.1(10) . . ?
C4 C3 C8 119.8(10) . . ?
C5 C4 C3 110.6(9) . . ?
C5 C4 C6 110.5(8) . . ?
C3 C4 C6 138.9(10) . . ?
C4 C5 S1 113.9(8) . . ?
C4 C5 S2 113.9(7) . . ?
S1 C5 S2 132.3(7) . . ?
C7 C6 C9 126.4(9) . . ?
C7 C6 C4 111.0(9) . . ?
C9 C6 C4 122.6(9) . . ?
C6 C7 C10 130.2(9) . . ?
C6 C7 S2 115.4(7) . . ?
C10 C7 S2 114.5(7) . . ?
C3 C8 H8A 110.4 . . ?
C3 C8 H8B 103.4 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 114.3 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 O4 127.1(7) . . ?
O3 C10 C7 118.3(8) . . ?
O4 C10 C7 114.5(7) . . ?
O6 C11 O5 122.8(12) . . ?
O6 C11 C12 118.2(12) . . ?
O5 C11 C12 119.0(11) . . ?
C13 C12 C11 135.5(12) . . ?
C13 C12 S3 111.2(9) . . ?
C11 C12 S3 112.6(10) . . ?
C12 C13 C14 113.4(11) . . ?
C12 C13 C18 128.7(12) . . ?
C14 C13 C18 117.8(11) . . ?
C15 C14 C16 111.4(10) . . ?
C15 C14 C13 112.7(10) . . ?
C16 C14 C13 135.9(10) . . ?
C14 C15 S4 115.7(9) . . ?
C14 C15 S3 111.5(9) . . ?
S4 C15 S3 129.7(10) . . ?
C14 C16 C17 111.8(9) . . ?
C14 C16 C19 128.4(12) . . ?
C17 C16 C19 119.4(11) . . ?
C16 C17 C20 132.2(9) . . ?
C16 C17 S4 111.1(7) . . ?
C20 C17 S4 116.0(7) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C20 O7 126.8(8) . . ?
O8 C20 C17 114.9(7) . . ?
O7 C20 C17 118.2(8) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 N3 113.2(7) . . ?
N1 C22 C21 119.8(8) . . ?
N3 C22 C21 127.0(7) . . ?
N2 C23 N3 112.1(8) . . ?
N2 C23 H23A 124.0 . . ?
N3 C23 H23A 124.0 . . ?

_refine_diff_density_max         2.548
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.171




