# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_MOF-1
_database_code_depnum_ccdc_archive 'CCDC 2283179'
loop_
_audit_author_name
_audit_author_address
'Ai-Xin Zhu'
;Yunnan Normal University
China
;
_audit_update_record             
;
2023-08-07 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;

# start Validation Reply Form: one Alert B issue

_vrf_PLAT430_MOF-1               
;
PROBLEM: Short Inter D...A Contact O3 ..O4  .   2.81 Ang.

RESPONSE: Ligand carboxylate groups are in close approximate to 
neighbouring carboxylate groups in paddle-wheel SBU.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H53 N7 O16 S4 Zn2'
_chemical_formula_weight         1062.86

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      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

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

_cell_length_a                   27.7261(8)
_cell_length_b                   27.7261(8)
_cell_length_c                   28.5384(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21938.5(14)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9839
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      71.56

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             5680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    3.029
_shelx_estimated_absorpt_T_min   0.516
_shelx_estimated_absorpt_T_max   0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            72161
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.831
_diffrn_reflns_theta_max         71.632
_diffrn_reflns_theta_full        67.679
_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             5275
_reflns_number_gt                3278
_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       'Bruker APEX-II CCD'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'DIAMOND (Brandenburg, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+60.0500P] 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         5275
_refine_ls_number_parameters     264
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.2136
_refine_ls_wR_factor_gt          0.1815
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.180
_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 0.04903(2) 0.20097(2) 0.125000 0.0401(2) Uani 1 2 d S T P A .
Zn2 Zn 0.000000 0.250000 0.32390(2) 0.0393(2) Uani 1 2 d S T P . .
O1 O 0.11592(14) 0.21810(17) 0.1257(2) 0.1091(17) Uani 1 1 d . . . . .
S1 S 0.22466(13) 0.2075(2) 0.20186(15) 0.144(2) Uani 0.513(3) 1 d D . P A 1
S2 S 0.33618(13) 0.2206(2) 0.19245(14) 0.1234(18) Uani 0.513(3) 1 d D . P A 1
O2 O 0.1244(2) 0.1905(3) 0.1863(2) 0.081(2) Uani 0.513(3) 1 d . . P A 1
C1 C 0.1419(4) 0.2062(4) 0.1507(4) 0.070(3) Uani 0.513(3) 1 d D . P A 1
C2 C 0.1952(4) 0.2160(3) 0.1485(3) 0.092(4) Uani 0.513(3) 1 d D . P A 1
C3 C 0.2230(6) 0.2247(6) 0.1153(6) 0.136(6) Uani 0.513(3) 1 d D U P A 1
C5 C 0.2783(4) 0.2207(5) 0.1689(4) 0.110(5) Uani 0.513(3) 1 d D . P A 1
C6 C 0.3188(6) 0.2352(5) 0.1038(7) 0.149(6) Uani 0.513(3) 1 d D U P A 1
C8 C 0.2123(3) 0.2356(4) 0.0805(4) 0.072(3) Uani 0.513(3) 1 d D U P A 1
H8A H 0.241050 0.240139 0.061047 0.107 Uiso 0.513(3) 1 calc R U P A 1
H8B H 0.191853 0.210499 0.066598 0.107 Uiso 0.513(3) 1 calc R U P A 1
H8C H 0.194213 0.265882 0.082223 0.107 Uiso 0.513(3) 1 calc R U P A 1
C9 C 0.3264(3) 0.2502(4) 0.0698(4) 0.074(3) Uani 0.513(3) 1 d D U P A 1
H9A H 0.296414 0.252911 0.051890 0.111 Uiso 0.513(3) 1 calc R U P A 1
H9B H 0.340819 0.282252 0.073590 0.111 Uiso 0.513(3) 1 calc R U P A 1
H9C H 0.348995 0.229137 0.053129 0.111 Uiso 0.513(3) 1 calc R U P A 1
S1' S 0.22365(11) 0.20328(18) 0.05082(11) 0.1190(17) Uani 0.487(3) 1 d D . P A
2
S2' S 0.33528(11) 0.21649(19) 0.05801(10) 0.1003(14) Uani 0.487(3) 1 d D . P A
2
O2' O 0.1241(2) 0.1896(3) 0.0643(3) 0.095(3) Uani 0.487(3) 1 d . . P A 2
C1' C 0.1406(4) 0.2069(4) 0.1006(3) 0.067(3) Uani 0.487(3) 1 d D . P A 2
C2' C 0.1950(4) 0.2127(3) 0.1035(3) 0.081(4) Uani 0.487(3) 1 d D . P A 2
C3' C 0.2214(6) 0.2230(6) 0.1411(7) 0.124(7) Uiso 0.487(3) 1 d D . P A 2
C5' C 0.2778(3) 0.2153(4) 0.0807(4) 0.091(4) Uani 0.487(3) 1 d D . P A 2
C6' C 0.3206(3) 0.2341(4) 0.1530(4) 0.067(3) Uani 0.487(3) 1 d D U P A 2
C8' C 0.2084(6) 0.2335(6) 0.1807(7) 0.151(8) Uani 0.487(3) 1 d D U P A 2
H8'A H 0.236713 0.238965 0.200526 0.226 Uiso 0.487(3) 1 calc R U P A 2
H8'B H 0.188796 0.262906 0.179635 0.226 Uiso 0.487(3) 1 calc R U P A 2
H8'C H 0.189130 0.207046 0.193751 0.226 Uiso 0.487(3) 1 calc R U P A 2
C9' C 0.3227(8) 0.2500(7) 0.1916(7) 0.155(10) Uani 0.487(3) 1 d D U P A 2
H9'A H 0.290785 0.248123 0.206360 0.232 Uiso 0.487(3) 1 calc R U P A 2
H9'B H 0.345863 0.231294 0.210087 0.232 Uiso 0.487(3) 1 calc R U P A 2
H9'C H 0.333071 0.283772 0.190321 0.232 Uiso 0.487(3) 1 calc R U P A 2
O3 O 0.42887(11) 0.24052(16) 0.08579(11) 0.0869(12) Uani 1 1 d . . . . .
O4 O 0.42882(12) 0.24032(16) 0.16130(11) 0.0894(12) Uani 1 1 d . . . . .
N1 N 0.01735(11) 0.23289(12) 0.18101(10) 0.0441(7) Uani 1 1 d . . . . .
N2 N 0.000000 0.250000 0.25417(14) 0.0450(10) Uani 1 2 d S T P . .
C10 C 0.40875(16) 0.23762(18) 0.12365(16) 0.0625(11) Uani 1 1 d D . . . .
C11 C 0.02664(15) 0.22365(15) 0.22514(13) 0.0538(10) Uani 1 1 d . . . . .
H11A H 0.049836 0.200679 0.235242 0.065 Uiso 1 1 calc R U . . .
C4 C 0.27366(17) 0.2262(3) 0.1258(2) 0.0962(19) Uani 1 1 d D . . . .
C7 C 0.35560(18) 0.2318(2) 0.1259(2) 0.0948(19) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.915(4) 8 ?
Zn1 O1 1.915(4) . ?
Zn1 N1 2.027(3) 8 ?
Zn1 N1 2.027(3) . ?
Zn2 N2 1.990(4) . ?
Zn2 O3 2.018(3) 12_454 ?
Zn2 O3 2.018(3) 3_545 ?
Zn2 O4 2.036(3) 25 ?
Zn2 O4 2.036(3) 18_556 ?
Zn2 Zn2 2.9169(12) 19_566 ?
O1 C1' 1.038(11) . ?
O1 C1 1.067(11) . ?
S1 C2 1.745(11) . ?
S1 C5 1.798(12) . ?
S2 C5 1.739(11) . ?
S2 C7 1.998(7) . ?
O2 C1 1.207(11) . ?
C1 C2 1.502(14) . ?
C2 C3 1.245(17) . ?
C3 C8 1.081(16) . ?
C3 C4 1.437(16) . ?
C5 C4 1.245(12) . ?
C6 C9 1.076(16) . ?
C6 C7 1.204(16) . ?
C6 C4 1.422(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
S1' C2' 1.720(11) . ?
S1' C5' 1.758(9) . ?
S2' C5' 1.722(10) . ?
S2' C7 2.062(7) . ?
O2' C1' 1.230(12) . ?
C1' C2' 1.518(13) . ?
C2' C3' 1.329(18) . ?
C3' C8' 1.223(18) . ?
C3' C4 1.515(18) . ?
C5' C4 1.327(12) . ?
C6' C9' 1.189(19) . ?
C6' C7 1.244(9) . ?
C6' C4 1.530(10) . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
O3 C10 1.219(5) . ?
O4 C10 1.212(5) . ?
N1 C11 1.311(5) . ?
N1 N1 1.351(6) 10_454 ?
N2 C11 1.329(5) 10_454 ?
N2 C11 1.329(5) . ?
C10 C7 1.484(6) . ?
C11 H11A 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
O1 Zn1 O1 118.7(3) 8 . ?
O1 Zn1 N1 107.7(2) 8 8 ?
O1 Zn1 N1 108.9(2) . 8 ?
O1 Zn1 N1 108.9(2) 8 . ?
O1 Zn1 N1 107.7(2) . . ?
N1 Zn1 N1 104.10(17) 8 . ?
N2 Zn2 O3 99.68(9) . 12_454 ?
N2 Zn2 O3 99.68(9) . 3_545 ?
O3 Zn2 O3 160.63(18) 12_454 3_545 ?
N2 Zn2 O4 101.98(9) . 25 ?
O3 Zn2 O4 87.85(18) 12_454 25 ?
O3 Zn2 O4 88.15(18) 3_545 25 ?
N2 Zn2 O4 101.98(9) . 18_556 ?
O3 Zn2 O4 88.15(18) 12_454 18_556 ?
O3 Zn2 O4 87.85(18) 3_545 18_556 ?
O4 Zn2 O4 156.04(18) 25 18_556 ?
N2 Zn2 Zn2 180.0 . 19_566 ?
O3 Zn2 Zn2 80.32(9) 12_454 19_566 ?
O3 Zn2 Zn2 80.32(9) 3_545 19_566 ?
O4 Zn2 Zn2 78.02(9) 25 19_566 ?
O4 Zn2 Zn2 78.02(9) 18_556 19_566 ?
C1' O1 Zn1 123.9(7) . . ?
C1 O1 Zn1 125.8(7) . . ?
C2 S1 C5 84.5(6) . . ?
C5 S2 C7 83.2(5) . . ?
O1 C1 O2 113.7(10) . . ?
O1 C1 C2 125.5(10) . . ?
O2 C1 C2 119.7(10) . . ?
C3 C2 C1 132.5(13) . . ?
C3 C2 S1 113.5(12) . . ?
C1 C2 S1 113.6(7) . . ?
C8 C3 C2 125.7(16) . . ?
C8 C3 C4 116.9(14) . . ?
C2 C3 C4 116.9(15) . . ?
C4 C5 S2 118.5(8) . . ?
C4 C5 S1 117.1(8) . . ?
S2 C5 S1 124.1(8) . . ?
C9 C6 C7 109.6(15) . . ?
C9 C6 C4 129.8(16) . . ?
C7 C6 C4 120.0(15) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
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 . . ?
C2' S1' C5' 86.6(5) . . ?
C5' S2' C7 84.4(4) . . ?
O1 C1' O2' 116.7(10) . . ?
O1 C1' C2' 125.9(9) . . ?
O2' C1' C2' 117.3(10) . . ?
C3' C2' C1' 127.8(12) . . ?
C3' C2' S1' 118.9(11) . . ?
C1' C2' S1' 113.3(7) . . ?
C8' C3' C2' 129.4(18) . . ?
C8' C3' C4 122.3(16) . . ?
C2' C3' C4 107.9(14) . . ?
C4 C5' S2' 116.1(7) . . ?
C4 C5' S1' 116.2(7) . . ?
S2' C5' S1' 127.7(7) . . ?
C9' C6' C7 123.9(13) . . ?
C9' C6' C4 124.4(12) . . ?
C7 C6' C4 109.9(8) . . ?
C3' C8' H8'A 109.5 . . ?
C3' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C3' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C6' C9' H9'A 109.5 . . ?
C6' C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C6' C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C10 O3 Zn2 127.2(3) . 11_544 ?
C10 O4 Zn2 129.6(3) . 25 ?
C11 N1 N1 106.1(2) . 10_454 ?
C11 N1 Zn1 126.0(3) . . ?
N1 N1 Zn1 127.95(9) 10_454 . ?
C11 N2 C11 102.8(4) 10_454 . ?
C11 N2 Zn2 128.6(2) 10_454 . ?
C11 N2 Zn2 128.6(2) . . ?
O4 C10 O3 124.9(4) . . ?
O4 C10 C7 115.1(5) . . ?
O3 C10 C7 120.0(4) . . ?
N1 C11 N2 112.5(4) . . ?
N1 C11 H11A 123.8 . . ?
N2 C11 H11A 123.8 . . ?
C5 C4 C6 111.5(10) . . ?
C5 C4 C3 107.7(10) . . ?
C6 C4 C3 140.6(12) . . ?
C5' C4 C6' 116.8(6) . . ?
C5' C4 C3' 110.3(9) . . ?
C6' C4 C3' 132.5(9) . . ?
C6 C7 C10 144.2(10) . . ?
C6' C7 C10 142.9(7) . . ?
C6 C7 S2 106.4(9) . . ?
C10 C7 S2 109.0(4) . . ?
C6' C7 S2' 112.5(6) . . ?
C10 C7 S2' 104.7(4) . . ?

_refine_diff_density_max         1.230
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_MOF-2
_database_code_depnum_ccdc_archive 'CCDC 2283180'
loop_
_audit_author_name
_audit_author_address
'Ai-Xin Zhu'
;Yunnan Normal University
China
;
_audit_update_record             
;
2023-08-07 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H21 N7 O7 S2 Zn2'
_chemical_formula_weight         630.30

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      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 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+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   13.3634(4)
_cell_length_b                   13.3634(4)
_cell_length_c                   30.7634(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5493.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9746
_cell_measurement_theta_min      5.49
_cell_measurement_theta_max      77.43

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    3.990
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1178 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8006.
The λ/2 correction factor is Not present.
;
_diffrn_ambient_temperature      299(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            67790
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         5.494
_diffrn_reflns_theta_max         77.682
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2904
_reflns_number_gt                2756
_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       'Bruker APEX-II CCD'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'DIAMOND (Brandenburg, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+6.7314P] 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         2904
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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 0.47709(2) 0.91288(2) 0.54761(2) 0.03281(15) Uani 1 1 d . . . . .
S1 S 0.5504(3) 0.8486(3) 0.70881(7) 0.0774(17) Uani 0.480(13) 1 d . . P A 1
C3 C 0.4111(9) 0.9790(11) 0.7029(3) 0.068(2) Uani 0.480(13) 1 d . . P A 1
C5 C 0.3290(19) 1.0556(15) 0.6848(5) 0.139(8) Uani 0.480(13) 1 d . . P A 1
H5A H 0.295209 1.086748 0.708805 0.209 Uiso 0.480(13) 1 calc R U P A 1
H5B H 0.361204 1.105901 0.667504 0.209 Uiso 0.480(13) 1 calc R U P A 1
H5C H 0.281307 1.020005 0.667334 0.209 Uiso 0.480(13) 1 calc R U P A 1
S1' S 0.3771(3) 1.0225(2) 0.69096(7) 0.0818(17) Uani 0.520(13) 1 d . . P A 2
C3' C 0.5059(12) 0.8848(9) 0.7111(3) 0.069(2) Uani 0.520(13) 1 d . . P A 2
C5' C 0.5810(13) 0.7995(18) 0.7089(4) 0.141(8) Uani 0.520(13) 1 d . . P A 2
H5'A H 0.599559 0.779917 0.737809 0.212 Uiso 0.520(13) 1 calc R U P A 2
H5'B H 0.551469 0.743636 0.694082 0.212 Uiso 0.520(13) 1 calc R U P A 2
H5'C H 0.639437 0.821230 0.693371 0.212 Uiso 0.520(13) 1 calc R U P A 2
C1 C 0.4827(3) 0.9130(3) 0.62989(11) 0.0603(9) Uani 1 1 d . . . . .
C2 C 0.4670(3) 0.9273(3) 0.67764(10) 0.0609(9) Uani 1 1 d . . . . .
C4 C 0.4126(4) 0.9822(4) 0.74654(16) 0.100(2) Uani 1 1 d . . . . .
N2 N 0.46233(15) 0.62563(16) 0.49596(7) 0.0365(4) Uani 1 1 d . . . . .
N1 N 0.52147(16) 0.60734(16) 0.53146(7) 0.0367(4) Uani 1 1 d . . . . .
N3 N 0.48270(17) 0.76771(15) 0.53116(7) 0.0381(5) Uani 1 1 d . . . . .
O2 O 0.4224(2) 0.9565(2) 0.60458(8) 0.0703(7) Uani 1 1 d . . . . .
O1 O 0.5525(2) 0.8609(2) 0.61695(7) 0.0716(7) Uani 1 1 d . . . . .
C7 C 0.4410(2) 0.72144(18) 0.49713(9) 0.0408(6) Uani 1 1 d . . . . .
H7A H 0.401271 0.753570 0.476595 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5331(2) 0.6938(2) 0.55138(8) 0.0394(6) Uani 1 1 d . . . . .
H6A H 0.571461 0.702713 0.576321 0.047 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 O2 1.986(2) . ?
Zn1 N1 2.011(2) 4_565 ?
Zn1 N3 2.006(2) . ?
Zn1 N2 2.029(2) 12_666 ?
Zn1 O1 2.459(3) . ?
Zn1 C1 2.532(3) . ?
S1 C2 1.808(6) . ?
S1 C4 1.856(6) 7_456 ?
C3 C2 1.280(11) . ?
C3 C4 1.344(11) . ?
C3 C5 1.60(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
S1' C2 1.797(5) . ?
S1' C4 1.854(6) . ?
C3' C2 1.286(12) . ?
C3' C5' 1.52(3) . ?
C3' C4 1.390(12) 7_456 ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?
C1 O1 1.230(5) . ?
C1 O2 1.263(5) . ?
C1 C2 1.496(4) . ?
C4 C4 1.333(12) 7_456 ?
N2 C7 1.312(3) . ?
N2 N1 1.370(3) . ?
N1 C6 1.317(3) . ?
N3 C7 1.338(3) . ?
N3 C6 1.348(3) . ?
C7 H7A 0.9300 . ?
C6 H6A 0.9300 . ?

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 N1 114.09(10) . 4_565 ?
O2 Zn1 N3 121.34(10) . . ?
N1 Zn1 N3 109.09(9) 4_565 . ?
O2 Zn1 N2 103.78(10) . 12_666 ?
N1 Zn1 N2 106.28(9) 4_565 12_666 ?
N3 Zn1 N2 100.00(9) . 12_666 ?
O2 Zn1 O1 57.89(11) . . ?
N1 Zn1 O1 89.00(9) 4_565 . ?
N3 Zn1 O1 86.00(9) . . ?
N2 Zn1 O1 160.41(9) 12_666 . ?
O2 Zn1 C1 29.41(13) . . ?
N1 Zn1 C1 102.75(10) 4_565 . ?
N3 Zn1 C1 104.57(10) . . ?
N2 Zn1 C1 132.85(12) 12_666 . ?
O1 Zn1 C1 28.48(11) . . ?
C2 S1 C4 79.8(3) . 7_456 ?
C2 C3 C4 128.0(13) . . ?
C2 C3 C5 122.3(9) . . ?
C4 C3 C5 109.7(11) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 S1' C4 80.4(3) . . ?
C2 C3' C5' 124.1(11) . . ?
C2 C3' C4 122.7(13) . 7_456 ?
C5' C3' C4 113.1(10) . 7_456 ?
C3' C5' H5'A 109.5 . . ?
C3' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
C3' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
O1 C1 O2 123.0(3) . . ?
O1 C1 C2 119.8(4) . . ?
O2 C1 C2 117.2(4) . . ?
O1 C1 Zn1 72.5(2) . . ?
O2 C1 Zn1 50.57(17) . . ?
C2 C1 Zn1 167.8(3) . . ?
C3 C2 C1 138.3(8) . . ?
C3' C2 C1 132.3(8) . . ?
C3' C2 S1' 113.6(7) . . ?
C1 C2 S1' 114.1(3) . . ?
C3 C2 S1 110.6(7) . . ?
C1 C2 S1 111.1(3) . . ?
C3 C4 C4 98.5(8) . 7_456 ?
C3 C4 C3' 160.0(9) . 7_456 ?
C4 C4 C3' 101.3(8) 7_456 7_456 ?
C4 C4 S1' 121.9(5) 7_456 . ?
C3' C4 S1' 136.8(8) 7_456 . ?
C3 C4 S1 138.4(8) . 7_456 ?
C4 C4 S1 123.1(5) 7_456 7_456 ?
C3' C4 S1 22.0(7) 7_456 7_456 ?
S1' C4 S1 115.0(3) . 7_456 ?
C7 N2 N1 106.1(2) . . ?
C7 N2 Zn1 127.40(17) . 11_566 ?
N1 N2 Zn1 126.42(16) . 11_566 ?
C6 N1 N2 106.4(2) . . ?
C6 N1 Zn1 126.33(17) . 3_655 ?
N2 N1 Zn1 127.07(16) . 3_655 ?
C7 N3 C6 103.3(2) . . ?
C7 N3 Zn1 128.96(17) . . ?
C6 N3 Zn1 127.66(17) . . ?
C1 O2 Zn1 100.0(2) . . ?
C1 O1 Zn1 79.1(2) . . ?
N2 C7 N3 112.4(2) . . ?
N2 C7 H7A 123.8 . . ?
N3 C7 H7A 123.8 . . ?
N1 C6 N3 111.6(2) . . ?
N1 C6 H6A 124.2 . . ?
N3 C6 H6A 124.2 . . ?

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.064



