# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2022312'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2021-03-22 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         'C18 H31 N11 O5 S2 Zn2'
_chemical_formula_sum            'C18 H31 N11 O5 S2 Zn2'
_chemical_formula_weight         676.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.2129(9)
_cell_length_b                   9.9156(10)
_cell_length_c                   17.7795(18)
_cell_angle_alpha                80.589(3)
_cell_angle_beta                 77.092(3)
_cell_angle_gamma                64.355(3)
_cell_volume                     1423.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      25.131

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.882
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39040
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.357
_diffrn_reflns_theta_max         25.131
_diffrn_reflns_theta_full        25.131
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5066
_reflns_number_gt                4579
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_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)+(0.0343P)²+0.9589P] 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         5045
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
N7 N 0.7746(8) 0.7524(6) 0.1049(5) 0.0638(15) Uani 0.599(7) 1 d . . P A 1
N8 N 0.7347(8) 0.8544(8) 0.0601(4) 0.119(3) Uani 0.599(7) 1 d . . P A 1
S1 S 0.3684(2) 0.8725(2) 0.17859(12) 0.0415(5) Uani 0.599(7) 1 d . . P A 1
N7A N 0.8279(11) 0.7491(11) 0.1398(6) 0.063(2) Uani 0.401(7) 1 d . . P A 2
N8A N 0.8596(14) 0.8441(11) 0.1431(6) 0.113(4) Uani 0.401(7) 1 d . . P A 2
S1A S 0.3394(9) 0.8691(7) 0.1661(3) 0.1175(16) Uani 0.401(7) 1 d . . P A 2
C17 C 0.2002(6) 0.9957(4) 0.1284(2) 0.1175(16) Uani 1 1 d . . . . .
H17A H 0.242276 1.035889 0.080034 0.176 Uiso 1 1 calc R U . A 1
H17B H 0.143965 0.939852 0.118999 0.176 Uiso 1 1 calc R U . A 1
H17C H 0.125766 1.076393 0.159796 0.176 Uiso 1 1 calc R U . A 1
C18 C 0.4194(6) 1.0078(5) 0.2012(3) 0.1082(16) Uani 1 1 d . . . . .
H18A H 0.474150 1.043584 0.155345 0.162 Uiso 1 1 calc R U . A 1
H18B H 0.321932 1.089842 0.221930 0.162 Uiso 1 1 calc R U . A 1
H18C H 0.490514 0.965186 0.238955 0.162 Uiso 1 1 calc R U . A 1
Zn1 Zn 0.36755(3) 0.59386(3) 0.30037(2) 0.03219(9) Uani 1 1 d . . . . .
Zn2 Zn 0.73371(3) 0.50216(3) 0.20049(2) 0.04479(10) Uani 1 1 d . . . . .
S2 S 0.47241(8) 0.23580(7) 0.33563(4) 0.04487(16) Uani 1 1 d . . . . .
O4 O 0.52215(19) 0.49756(19) 0.19815(10) 0.0422(4) Uani 1 1 d . . . . .
O3 O 0.4500(2) 0.38123(18) 0.36291(10) 0.0472(4) Uani 1 1 d . . . . .
O2 O 0.2851(2) 0.82100(19) 0.25039(11) 0.0535(5) Uani 1 1 d . . . . .
O1 O 0.2304(3) 0.8397(2) 0.50103(11) 0.0549(5) Uani 1 1 d . . . . .
N2 N 0.1887(2) 0.5695(2) 0.25823(12) 0.0381(4) Uani 1 1 d . . . . .
N6 N 0.8078(5) 0.6487(5) 0.1373(3) 0.0980(11) Uani 1 1 d . . . . .
N11 N 1.0514(4) 0.2717(4) 0.33660(19) 0.0833(9) Uani 1 1 d . . . . .
N1 N 0.1651(2) 0.6730(2) 0.40356(11) 0.0362(4) Uani 1 1 d . . . . .
N3 N 0.5930(2) 0.6032(2) 0.30646(13) 0.0467(5) Uani 1 1 d . . . . .
O5 O 0.7680(2) 0.3768(3) 0.09149(12) 0.0665(6) Uani 1 1 d . . . . .
C10 C 0.4604(4) 0.2986(4) 0.02878(17) 0.0638(8) Uani 1 1 d . . . . .
H10 H 0.448139 0.253225 -0.009799 0.077 Uiso 1 1 calc R U . . .
C14 C 0.9089(4) 0.3133(5) 0.03560(19) 0.0804(11) Uani 1 1 d . . . . .
H14A H 0.996944 0.329485 0.046987 0.121 Uiso 1 1 calc R U . . .
H14B H 0.939072 0.207494 0.036556 0.121 Uiso 1 1 calc R U . . .
H14C H 0.886598 0.359607 -0.014784 0.121 Uiso 1 1 calc R U . . .
C16 C 0.4092(5) 0.1414(4) 0.4213(2) 0.0737(9) Uani 1 1 d . . . . .
H16A H 0.419259 0.046266 0.409544 0.111 Uiso 1 1 calc R U . . .
H16B H 0.476813 0.125680 0.458677 0.111 Uiso 1 1 calc R U . . .
H16C H 0.297350 0.201059 0.441973 0.111 Uiso 1 1 calc R U . . .
C11 C 0.6099(4) 0.2990(4) 0.02935(17) 0.0614(8) Uani 1 1 d . . . . .
H11 H 0.698670 0.253440 -0.008792 0.074 Uiso 1 1 calc R U . . .
C15 C 0.6852(4) 0.1225(3) 0.3237(3) 0.0779(10) Uani 1 1 d . . . . .
H15A H 0.707161 0.027798 0.306323 0.117 Uiso 1 1 calc R U . . .
H15B H 0.742013 0.172106 0.286153 0.117 Uiso 1 1 calc R U . . .
H15C H 0.721661 0.106275 0.372294 0.117 Uiso 1 1 calc R U . . .
C4 C 0.2104(3) 0.6124(3) 0.48128(14) 0.0451(6) Uani 1 1 d . . . . .
H4A H 0.270912 0.504345 0.481743 0.054 Uiso 1 1 calc R U . . .
H4B H 0.111884 0.633690 0.519801 0.054 Uiso 1 1 calc R U . . .
C3 C 0.0796(3) 0.8388(3) 0.40586(15) 0.0429(6) Uani 1 1 d . . . . .
H3A H -0.020838 0.864141 0.443339 0.051 Uiso 1 1 calc R U . . .
H3B H 0.051209 0.883654 0.355520 0.051 Uiso 1 1 calc R U . . .
C2 C 0.1854(3) 0.9007(3) 0.42733(16) 0.0476(6) Uani 1 1 d . . . . .
H2A H 0.283476 0.878835 0.388470 0.057 Uiso 1 1 calc R U . . .
H2B H 0.127464 1.008867 0.427830 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6275(3) 0.3661(3) 0.08587(15) 0.0472(6) Uani 1 1 d . . . . .
N5 N 0.6351(3) 0.7676(3) 0.36997(19) 0.0781(9) Uani 1 1 d . . . . .
C1 C 0.3123(3) 0.6802(3) 0.50161(16) 0.0505(6) Uani 1 1 d . . . . .
H1A H 0.338915 0.639167 0.552629 0.061 Uiso 1 1 calc R U . . .
H1B H 0.413837 0.653176 0.464898 0.061 Uiso 1 1 calc R U . . .
C5 C 0.0529(3) 0.6107(3) 0.39070(15) 0.0476(6) Uani 1 1 d . . . . .
H5A H -0.052149 0.656950 0.423676 0.057 Uiso 1 1 calc R U . . .
H5B H 0.097114 0.503733 0.405113 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3451(3) 0.4348(3) 0.14404(14) 0.0373(5) Uani 1 1 d . . . . .
C9 C 0.3312(4) 0.3648(3) 0.08475(16) 0.0521(7) Uani 1 1 d . . . . .
H9 H 0.231072 0.363858 0.083916 0.062 Uiso 1 1 calc R U . . .
C6 C 0.0290(3) 0.6376(3) 0.30722(16) 0.0502(6) Uani 1 1 d . . . . .
H6A H -0.042141 0.593240 0.300275 0.060 Uiso 1 1 calc R U . . .
H6B H -0.021479 0.744469 0.293071 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4970(3) 0.4348(3) 0.14501(13) 0.0366(5) Uani 1 1 d . . . . .
C7 C 0.1998(3) 0.5049(3) 0.19954(14) 0.0404(5) Uani 1 1 d . . . . .
H7 H 0.104384 0.502783 0.191715 0.048 Uiso 1 1 calc R U . . .
N9 N 0.9210(3) 0.3231(3) 0.23061(16) 0.0627(7) Uani 1 1 d . . . . .
N10 N 0.9831(3) 0.2994(2) 0.28561(15) 0.0494(5) Uani 1 1 d . . . . .
N4 N 0.6146(2) 0.6877(2) 0.33795(13) 0.0438(5) 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
N7 N6 1.046(7) . ?
N7 N8 1.157(9) . ?
S1 O2 1.473(3) . ?
S1 C18 1.729(5) . ?
S1 C17 1.820(5) . ?
N7A N6 1.098(11) . ?
N7A N8A 1.114(12) . ?
S1A O2 1.537(6) . ?
S1A C17 1.544(8) . ?
S1A C18 2.047(10) . ?
Zn1 N2 2.0711(19) . ?
Zn1 O4 2.1159(16) . ?
Zn1 O3 2.1173(17) . ?
Zn1 O2 2.1460(18) . ?
Zn1 N3 2.146(2) . ?
Zn1 N1 2.2662(19) . ?
Zn2 N6 1.955(4) . ?
Zn2 N9 1.966(2) . ?
Zn2 O4 1.9790(16) . ?
Zn2 N3 2.153(2) . ?
Zn2 O5 2.361(2) . ?
S2 O3 1.5112(17) . ?
S2 C15 1.771(3) . ?
S2 C16 1.773(3) . ?
O4 C13 1.322(3) . ?
O1 C2 1.422(3) . ?
O1 C1 1.427(3) . ?
N2 C7 1.274(3) . ?
N2 C6 1.463(3) . ?
N11 N10 1.148(4) . ?
N1 C5 1.485(3) . ?
N1 C3 1.487(3) . ?
N1 C4 1.488(3) . ?
N3 N4 1.184(3) . ?
O5 C12 1.370(3) . ?
O5 C14 1.411(3) . ?
C10 C9 1.358(4) . ?
C10 C11 1.382(4) . ?
C11 C12 1.365(4) . ?
C4 C1 1.497(4) . ?
C3 C2 1.495(4) . ?
C12 C13 1.406(3) . ?
N5 N4 1.145(3) . ?
C5 C6 1.513(4) . ?
C8 C13 1.404(3) . ?
C8 C9 1.409(3) . ?
C8 C7 1.441(3) . ?
N9 N10 1.182(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
N6 N7 N8 168.4(12) . . ?
O2 S1 C18 107.6(2) . . ?
O2 S1 C17 102.8(2) . . ?
C18 S1 C17 98.2(3) . . ?
N6 N7A N8A 175.0(13) . . ?
O2 S1A C17 113.9(5) . . ?
O2 S1A C18 91.4(4) . . ?
C17 S1A C18 95.7(4) . . ?
N2 Zn1 O4 84.80(7) . . ?
N2 Zn1 O3 96.20(7) . . ?
O4 Zn1 O3 90.52(7) . . ?
N2 Zn1 O2 89.22(8) . . ?
O4 Zn1 O2 95.32(7) . . ?
O3 Zn1 O2 172.38(7) . . ?
N2 Zn1 N3 161.39(8) . . ?
O4 Zn1 N3 77.04(7) . . ?
O3 Zn1 N3 88.08(8) . . ?
O2 Zn1 N3 88.46(8) . . ?
N2 Zn1 N1 82.50(7) . . ?
O4 Zn1 N1 166.58(7) . . ?
O3 Zn1 N1 86.57(7) . . ?
O2 Zn1 N1 88.84(7) . . ?
N3 Zn1 N1 115.90(8) . . ?
N6 Zn2 N9 110.42(15) . . ?
N6 Zn2 O4 123.00(14) . . ?
N9 Zn2 O4 122.36(10) . . ?
N6 Zn2 N3 106.42(15) . . ?
N9 Zn2 N3 105.76(10) . . ?
O4 Zn2 N3 79.81(7) . . ?
N6 Zn2 O5 92.32(16) . . ?
N9 Zn2 O5 86.46(9) . . ?
O4 Zn2 O5 72.21(6) . . ?
N3 Zn2 O5 151.74(7) . . ?
O3 S2 C15 105.60(14) . . ?
O3 S2 C16 103.37(14) . . ?
C15 S2 C16 98.72(19) . . ?
C13 O4 Zn2 124.26(14) . . ?
C13 O4 Zn1 130.57(14) . . ?
Zn2 O4 Zn1 104.97(7) . . ?
S2 O3 Zn1 125.74(11) . . ?
S1 O2 Zn1 124.75(13) . . ?
S1A O2 Zn1 125.0(2) . . ?
C2 O1 C1 109.68(19) . . ?
C7 N2 C6 118.8(2) . . ?
C7 N2 Zn1 130.12(16) . . ?
C6 N2 Zn1 111.09(15) . . ?
N7 N6 Zn2 146.6(6) . . ?
N7A N6 Zn2 143.3(7) . . ?
C5 N1 C3 110.37(19) . . ?
C5 N1 C4 107.83(19) . . ?
C3 N1 C4 106.55(18) . . ?
C5 N1 Zn1 100.77(14) . . ?
C3 N1 Zn1 114.51(14) . . ?
C4 N1 Zn1 116.51(14) . . ?
N4 N3 Zn1 129.04(17) . . ?
N4 N3 Zn2 126.71(17) . . ?
Zn1 N3 Zn2 98.18(8) . . ?
C12 O5 C14 118.9(2) . . ?
C12 O5 Zn2 111.90(15) . . ?
C14 O5 Zn2 129.2(2) . . ?
C9 C10 C11 119.8(3) . . ?
C12 C11 C10 120.0(3) . . ?
N1 C4 C1 111.2(2) . . ?
N1 C3 C2 110.8(2) . . ?
O1 C2 C3 112.2(2) . . ?
C11 C12 O5 125.4(2) . . ?
C11 C12 C13 121.8(3) . . ?
O5 C12 C13 112.8(2) . . ?
O1 C1 C4 112.1(2) . . ?
N1 C5 C6 111.9(2) . . ?
C13 C8 C9 118.7(2) . . ?
C13 C8 C7 123.9(2) . . ?
C9 C8 C7 117.3(2) . . ?
C10 C9 C8 121.7(3) . . ?
N2 C6 C5 108.5(2) . . ?
O4 C13 C12 118.9(2) . . ?
O4 C13 C8 123.2(2) . . ?
C12 C13 C8 118.0(2) . . ?
N2 C7 C8 126.7(2) . . ?
N10 N9 Zn2 128.7(2) . . ?
N11 N10 N9 176.2(3) . . ?
N5 N4 N3 178.5(3) . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.061



