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

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

data_kbag067
_database_code_depnum_ccdc_archive 'CCDC 2182946'
loop_
_audit_author_name
_audit_author_address
'Kumar Biradha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-09-13 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            'C20 H25 N3 O22 Zn3'
_chemical_formula_weight         855.54

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   22.013(3)
_cell_length_b                   11.4171(16)
_cell_length_c                   11.6725(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2933.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5064
_cell_measurement_theta_min      3.107
_cell_measurement_theta_max      26.404

_exptl_crystal_description       'Rectangular shape'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    2.536
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12212
_diffrn_reflns_av_unetI/netI     0.2009
_diffrn_reflns_av_R_equivalents  0.1653
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.107
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.850
_reflns_number_total             5064
_reflns_number_gt                2537
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.635
_reflns_Friedel_fraction_max     0.688
_reflns_Friedel_fraction_full    0.707

_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 656 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5064
_refine_ls_number_parameters     409
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2084
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.917
_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
Zn01 Zn 0.80960(10) 0.95068(18) 0.7417(2) 0.0171(5) Uani 1 1 d . . . . .
Zn02 Zn 0.81126(10) 0.22624(18) 0.7403(3) 0.0180(5) Uani 1 1 d . . . . .
Zn03 Zn 0.69490(9) 1.0888(2) 0.57914(17) 0.0183(5) Uani 1 1 d . U . . .
O4A O 0.7549(6) 0.8189(11) 0.6892(12) 0.018(3) Uani 1 1 d . U . . .
O1H O 0.7774(5) 1.0867(12) 0.6357(11) 0.017(2) Uani 1 1 d . U . . .
O5B O 0.7496(6) 0.4901(12) 0.3745(14) 0.023(3) Uani 1 1 d . U . . .
O1F O 0.8683(6) 0.0856(12) 0.7942(13) 0.025(3) Uani 1 1 d . U . . .
O4W O 0.8621(6) 0.3322(13) 0.8483(14) 0.030(4) Uani 1 1 d . . . . .
O5W O 0.6211(7) 1.0824(14) 0.6847(15) 0.037(4) Uani 1 1 d . . . . .
O3B O 0.8328(6) 0.5951(12) 0.9192(12) 0.021(2) Uani 1 1 d . U . . .
O3A O 0.6847(5) 0.8967(11) 0.5729(14) 0.021(2) Uani 1 1 d . U . . .
O4B O 0.7373(6) 0.5759(11) 0.8576(12) 0.019(2) Uani 1 1 d . U . . .
O2W O 0.8584(6) 0.8382(12) 0.8558(12) 0.021(3) Uani 1 1 d . . . . .
O5A O 0.7565(6) 0.3593(11) 0.6902(13) 0.020(3) Uani 1 1 d . U . . .
O6B O 0.7548(6) 0.6850(11) 0.3671(13) 0.019(3) Uani 1 1 d . U . . .
O6A O 0.6846(5) 0.2786(10) 0.5806(13) 0.021(3) Uani 1 1 d . U . . .
O1W O 0.8694(6) 0.8988(16) 0.6134(13) 0.038(5) Uani 1 1 d . . . . .
O7W O 0.5712(6) 0.2735(12) 0.7797(15) 0.036(4) Uani 1 1 d . . . . .
O1A O 0.4951(6) 0.4939(13) 0.5731(15) 0.036(2) Uani 1 1 d . U . . .
O1B O 1.0021(7) 0.5493(13) 0.6693(14) 0.036(2) Uani 1 1 d . U . . .
O2F O 0.9553(6) 0.1749(12) 0.8511(14) 0.030(3) Uani 1 1 d . U . . .
N1A N 0.5207(8) 0.5849(17) 0.5993(18) 0.035(2) Uani 1 1 d . U . . .
C1F C 0.9238(9) 0.087(2) 0.827(2) 0.029(3) Uani 1 1 d . U . . .
H1F H 0.9428 0.0141 0.8340 0.035 Uiso 1 1 calc R U . . .
O2A O 0.4940(7) 0.6754(14) 0.6260(14) 0.035(2) Uani 1 1 d . U . . .
C7A C 0.7103(9) 0.8156(18) 0.631(2) 0.017(2) Uani 1 1 d . U . . .
C7B C 0.7930(9) 0.5824(19) 0.8417(18) 0.0187(19) Uani 1 1 d . U . . .
C1A C 0.5860(3) 0.5862(11) 0.6048(12) 0.023(2) Uani 1 1 d G U . . .
C2A C 0.6165(5) 0.6927(9) 0.6089(12) 0.017(2) Uani 1 1 d G U . . .
H2A H 0.5948 0.7625 0.6046 0.021 Uiso 1 1 calc R U . . .
C3A C 0.6794(5) 0.6949(9) 0.6193(12) 0.014(2) Uani 1 1 d G U . . .
C4A C 0.7117(3) 0.5906(11) 0.6257(12) 0.014(2) Uani 1 1 d G U . . .
C5A C 0.6812(5) 0.4841(9) 0.6216(13) 0.017(2) Uani 1 1 d G U . . .
C6A C 0.6183(5) 0.4819(9) 0.6112(13) 0.020(2) Uani 1 1 d G U . . .
H6A H 0.5979 0.4106 0.6084 0.024 Uiso 1 1 calc R U . . .
N1B N 0.9713(8) 0.5666(17) 0.5893(19) 0.036(2) Uani 1 1 d . U . . .
C8A C 0.7115(10) 0.3676(18) 0.632(2) 0.019(2) Uani 1 1 d . U . . .
C1B C 0.9064(4) 0.5742(11) 0.5988(11) 0.024(2) Uani 1 1 d G U . . .
C2B C 0.8804(5) 0.5752(11) 0.7074(9) 0.020(2) Uani 1 1 d G U . . .
H2B H 0.9050 0.5709 0.7721 0.023 Uiso 1 1 calc R U . . .
C3B C 0.8177(5) 0.5828(12) 0.7194(8) 0.016(2) Uani 1 1 d G U . . .
C4B C 0.7809(4) 0.5893(12) 0.6228(10) 0.015(2) Uani 1 1 d G U . . .
C5B C 0.8069(5) 0.5883(12) 0.5143(8) 0.017(2) Uani 1 1 d G U . . .
C6B C 0.8696(5) 0.5808(12) 0.5023(8) 0.019(2) Uani 1 1 d G U . . .
H6B H 0.8869 0.5801 0.4296 0.023 Uiso 1 1 calc R U . . .
O6W O 0.6696(7) 0.3760(14) 0.8997(14) 0.036(4) Uani 1 1 d . . . . .
C8B C 0.7668(9) 0.588(2) 0.4078(18) 0.020(2) Uani 1 1 d . U . . .
O2B O 0.9929(7) 0.5743(14) 0.4925(14) 0.036(2) Uani 1 1 d . U . . .
O100 O 0.8698(8) 0.2590(17) 0.6028(17) 0.057(4) Uani 1 1 d . U . . .
N100 N 0.9475(11) 0.281(2) 0.481(2) 0.068(4) Uani 1 1 d . U . . .
C100 C 0.9214(13) 0.269(3) 0.583(3) 0.062(4) Uani 1 1 d . U . . .
H100 H 0.9473 0.2685 0.6460 0.075 Uiso 1 1 calc R U . . .
C102 C 0.9080(13) 0.281(3) 0.385(3) 0.068(4) Uani 1 1 d . U . . .
H10A H 0.9064 0.2040 0.3524 0.102 Uiso 1 1 calc R U . . .
H10B H 0.9227 0.3355 0.3287 0.102 Uiso 1 1 calc R U . . .
H10C H 0.8680 0.3041 0.4090 0.102 Uiso 1 1 calc R U . . .
C101 C 1.0101(12) 0.287(3) 0.457(3) 0.068(4) Uani 1 1 d . U . . .
H10D H 1.0326 0.2829 0.5273 0.102 Uiso 1 1 calc R U . . .
H10E H 1.0190 0.3589 0.4183 0.102 Uiso 1 1 calc R U . . .
H10F H 1.0213 0.2220 0.4088 0.102 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
Zn01 O4A 2.022(13) . ?
Zn01 O1W 2.081(15) . ?
Zn01 O5B 2.075(15) 4_655 ?
Zn01 O1H 2.109(14) . ?
Zn01 O1F 2.103(13) 1_565 ?
Zn01 O2W 2.140(14) . ?
Zn01 Zn02 3.146(3) 1_565 ?
Zn02 O5A 2.026(13) . ?
Zn02 O4W 2.075(15) . ?
Zn02 O100 2.092(18) . ?
Zn02 O1F 2.133(13) . ?
Zn02 O6B 2.128(14) 4_645 ?
Zn02 O1H 2.142(13) 1_545 ?
Zn02 Zn01 3.146(3) 1_545 ?
Zn03 O1H 1.931(12) . ?
Zn03 O3B 1.965(14) 4_654 ?
Zn03 O5W 2.042(15) . ?
Zn03 O6A 2.179(12) 1_565 ?
Zn03 O3A 2.205(13) . ?
O4A C7A 1.19(2) . ?
O1H Zn02 2.142(13) 1_565 ?
O5B C8B 1.24(2) . ?
O5B Zn01 2.075(15) 4_644 ?
O1F C1F 1.28(2) . ?
O1F Zn01 2.103(13) 1_545 ?
O3B C7B 1.27(2) . ?
O3B Zn03 1.965(14) 4_645 ?
O3A C7A 1.28(2) . ?
O4B C7B 1.24(2) . ?
O5A C8A 1.21(2) . ?
O6B C8B 1.24(2) . ?
O6B Zn02 2.128(14) 4_654 ?
O6A C8A 1.32(2) . ?
O6A Zn03 2.179(12) 1_545 ?
O1A N1A 1.22(2) . ?
O1B N1B 1.17(2) . ?
O2F C1F 1.26(2) . ?
N1A O2A 1.23(2) . ?
N1A C1A 1.439(18) . ?
C1F H1F 0.9300 . ?
C7A C3A 1.54(2) . ?
C7B C3B 1.53(2) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C4B 1.524(10) . ?
C5A C6A 1.3900 . ?
C5A C8A 1.49(2) . ?
C6A H6A 0.9300 . ?
N1B O2B 1.23(2) . ?
N1B C1B 1.436(19) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9300 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B C8B 1.52(2) . ?
C6B H6B 0.9300 . ?
O100 C100 1.16(3) . ?
N100 C100 1.33(4) . ?
N100 C101 1.41(3) . ?
N100 C102 1.42(4) . ?
C100 H100 0.9300 . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?

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
O4A Zn01 O1W 87.0(6) . . ?
O4A Zn01 O5B 90.8(5) . 4_655 ?
O1W Zn01 O5B 175.8(6) . 4_655 ?
O4A Zn01 O1H 99.7(5) . . ?
O1W Zn01 O1H 90.0(6) . . ?
O5B Zn01 O1H 93.9(5) 4_655 . ?
O4A Zn01 O1F 178.5(6) . 1_565 ?
O1W Zn01 O1F 91.7(6) . 1_565 ?
O5B Zn01 O1F 90.6(6) 4_655 1_565 ?
O1H Zn01 O1F 80.7(5) . 1_565 ?
O4A Zn01 O2W 92.4(5) . . ?
O1W Zn01 O2W 87.6(6) . . ?
O5B Zn01 O2W 88.9(6) 4_655 . ?
O1H Zn01 O2W 167.5(5) . . ?
O1F Zn01 O2W 87.1(5) 1_565 . ?
O4A Zn01 Zn02 138.5(4) . 1_565 ?
O1W Zn01 Zn02 105.9(5) . 1_565 ?
O5B Zn01 Zn02 78.1(4) 4_655 1_565 ?
O1H Zn01 Zn02 42.7(4) . 1_565 ?
O1F Zn01 Zn02 42.4(4) 1_565 1_565 ?
O2W Zn01 Zn02 126.7(4) . 1_565 ?
O5A Zn02 O4W 93.4(5) . . ?
O5A Zn02 O100 90.6(7) . . ?
O4W Zn02 O100 91.7(7) . . ?
O5A Zn02 O1F 179.5(6) . . ?
O4W Zn02 O1F 86.7(5) . . ?
O100 Zn02 O1F 89.9(7) . . ?
O5A Zn02 O6B 87.7(5) . 4_645 ?
O4W Zn02 O6B 94.3(6) . 4_645 ?
O100 Zn02 O6B 173.9(7) . 4_645 ?
O1F Zn02 O6B 91.8(5) . 4_645 ?
O5A Zn02 O1H 100.7(5) . 1_545 ?
O4W Zn02 O1H 165.5(5) . 1_545 ?
O100 Zn02 O1H 84.8(7) . 1_545 ?
O1F Zn02 O1H 79.3(5) . 1_545 ?
O6B Zn02 O1H 89.7(5) 4_645 1_545 ?
O5A Zn02 Zn01 138.1(4) . 1_545 ?
O4W Zn02 Zn01 125.9(4) . 1_545 ?
O100 Zn02 Zn01 100.9(6) . 1_545 ?
O1F Zn02 Zn01 41.7(4) . 1_545 ?
O6B Zn02 Zn01 76.5(4) 4_645 1_545 ?
O1H Zn02 Zn01 41.9(4) 1_545 1_545 ?
O1H Zn03 O3B 128.1(5) . 4_654 ?
O1H Zn03 O5W 122.8(6) . . ?
O3B Zn03 O5W 109.1(6) 4_654 . ?
O1H Zn03 O6A 96.2(5) . 1_565 ?
O3B Zn03 O6A 86.5(6) 4_654 1_565 ?
O5W Zn03 O6A 87.0(6) . 1_565 ?
O1H Zn03 O3A 95.4(5) . . ?
O3B Zn03 O3A 88.5(6) 4_654 . ?
O5W Zn03 O3A 84.5(6) . . ?
O6A Zn03 O3A 168.1(4) 1_565 . ?
C7A O4A Zn01 133.3(14) . . ?
Zn03 O1H Zn01 121.7(7) . . ?
Zn03 O1H Zn02 120.9(6) . 1_565 ?
Zn01 O1H Zn02 95.5(5) . 1_565 ?
C8B O5B Zn01 128.4(13) . 4_644 ?
C1F O1F Zn02 130.1(13) . . ?
C1F O1F Zn01 132.8(14) . 1_545 ?
Zn02 O1F Zn01 95.9(5) . 1_545 ?
C7B O3B Zn03 117.3(13) . 4_645 ?
C7A O3A Zn03 131.0(13) . . ?
C8A O5A Zn02 135.3(14) . . ?
C8B O6B Zn02 127.8(13) . 4_654 ?
C8A O6A Zn03 136.4(13) . 1_545 ?
O2A N1A O1A 124.0(18) . . ?
O2A N1A C1A 117.2(17) . . ?
O1A N1A C1A 118.8(17) . . ?
O2F C1F O1F 127(2) . . ?
O2F C1F H1F 116.6 . . ?
O1F C1F H1F 116.6 . . ?
O4A C7A O3A 130(2) . . ?
O4A C7A C3A 116.4(17) . . ?
O3A C7A C3A 113.7(17) . . ?
O4B C7B O3B 126(2) . . ?
O4B C7B C3B 119.5(15) . . ?
O3B C7B C3B 114.8(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A N1A 119.6(11) . . ?
C6A C1A N1A 120.4(11) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A C7A 122.2(11) . . ?
C2A C3A C7A 117.6(10) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C4B 121.3(9) . . ?
C5A C4A C4B 118.3(9) . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A C8A 115.8(11) . . ?
C4A C5A C8A 124.2(11) . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
O1B N1B O2B 121.3(19) . . ?
O1B N1B C1B 122(2) . . ?
O2B N1B C1B 116.9(18) . . ?
O5A C8A O6A 124.3(18) . . ?
O5A C8A C5A 118.7(18) . . ?
O6A C8A C5A 116.9(17) . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B N1B 118.7(12) . . ?
C6B C1B N1B 121.3(12) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B C7B 123.4(10) . . ?
C2B C3B C7B 116.6(10) . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C4A 124.4(9) . . ?
C5B C4B C4A 115.5(9) . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C8B 120.4(11) . . ?
C6B C5B C8B 119.5(11) . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
O5B C8B O6B 128.4(18) . . ?
O5B C8B C5B 115.9(18) . . ?
O6B C8B C5B 115.6(18) . . ?
C100 O100 Zn02 140(2) . . ?
C100 N100 C101 127(3) . . ?
C100 N100 C102 116(3) . . ?
C101 N100 C102 116(2) . . ?
O100 C100 N100 127(4) . . ?
O100 C100 H100 116.3 . . ?
N100 C100 H100 116.3 . . ?
N100 C102 H10A 109.5 . . ?
N100 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
N100 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N100 C101 H10D 109.5 . . ?
N100 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
N100 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?

_refine_diff_density_max         1.513
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.176



####################################################################### 
# 
# 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_kb_ag_113_0m
_database_code_depnum_ccdc_archive 'CCDC 2182948'
loop_
_audit_author_name
_audit_author_address
'Kumar Biradha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-09-13 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            'C32 H28 N4 O48 S Zn6'
_chemical_formula_weight         1660.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'

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

_cell_length_a                   11.683(5)
_cell_length_b                   20.206(13)
_cell_length_c                   11.397(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2690(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4372
_cell_measurement_theta_min      2.014
_cell_measurement_theta_max      31.380

_exptl_crystal_description       'Rectangular shaped'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    2.804
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34463
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         31.380
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4372
_reflns_number_gt                3432
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0693P)²+1.9807P] 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         4372
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1237
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Zn01 Zn 0.49310(3) 0.81708(2) 0.35922(3) 0.01788(10) Uani 1 1 d . . . . .
Zn02 Zn 0.83229(4) 0.80679(2) 0.0000 0.02037(12) Uani 1 2 d S T P . .
S1 S 0.55313(15) 0.95696(8) 0.5000 0.0181(3) Uani 0.5 2 d S T P . .
O1H O 0.8939(2) 0.71664(13) 0.0000 0.0183(5) Uani 1 2 d S T P . .
O2A O 0.44279(18) 0.75719(10) 0.22923(18) 0.0249(4) Uani 1 1 d . . . . .
O4B O 0.6733(2) 0.83712(14) 0.0000 0.0225(6) Uani 1 2 d S T P . .
O5B O 0.6118(2) 0.73339(14) 0.0000 0.0258(6) Uani 1 2 d S T P . .
O1W O 0.61037(18) 0.86692(10) 0.25593(19) 0.0255(4) Uani 1 1 d . . . . .
O3B O 0.12563(17) 0.74916(9) -0.09761(19) 0.0232(4) Uani 1 1 d . . . . .
O3A O 0.32575(18) 0.68220(10) 0.30731(19) 0.0266(4) Uani 1 1 d . . . . .
O2W O 0.37087(19) 0.88874(11) 0.3216(2) 0.0333(5) Uani 1 1 d . . . . .
O4W O 0.1617(2) 0.83311(12) 0.2922(2) 0.0344(5) Uani 1 1 d . . . . .
O3W O 0.9412(3) 0.87978(19) 0.0000 0.0454(10) Uani 1 2 d S T P . .
N1A N 0.3494(4) 0.49996(17) 0.0000 0.0340(9) Uani 1 2 d S T P . .
C4B C 0.3782(3) 0.78105(16) 0.0000 0.0139(6) Uani 1 2 d S T P . .
O1A O 0.3455(3) 0.47156(12) -0.0934(3) 0.0641(10) Uani 1 1 d . . . . .
C1A C 0.3583(3) 0.57251(17) 0.0000 0.0206(7) Uani 1 2 d S T P . .
C5A C 0.3806(2) 0.70694(12) 0.2241(2) 0.0165(4) Uani 1 1 d . . . . .
C3A C 0.3742(2) 0.67292(12) 0.1061(2) 0.0159(4) Uani 1 1 d . . . . .
C2A C 0.3619(2) 0.60471(12) 0.1059(3) 0.0194(5) Uani 1 1 d . . . . .
H2A H 0.3563 0.5813 0.1759 0.023 Uiso 1 1 calc R U . . .
C7B C 0.1645(3) 0.76641(16) 0.0000 0.0154(6) Uani 1 2 d S T P . .
C3B C 0.2693(3) 0.80954(17) 0.0000 0.0212(7) Uani 1 2 d S T P . .
C4A C 0.3815(3) 0.70739(16) 0.0000 0.0133(6) Uani 1 2 d S T P . .
O5W O 0.0441(3) 0.93545(16) 0.1816(4) 0.0690(11) Uani 1 1 d . . . . .
C5B C 0.4750(3) 0.82153(18) 0.0000 0.0237(8) Uani 1 2 d S T P . .
C8A C 0.5951(3) 0.79429(18) 0.0000 0.0176(7) Uani 1 2 d S T P . .
O3S O 0.5645(5) 1.0182(3) 0.5000 0.0313(14) Uani 0.5 2 d S T P . .
O2S O 0.6118(4) 0.9785(2) 0.6061(5) 0.0346(11) Uani 0.5 1 d . . P . .
O1B O 0.2519(4) 1.0067(2) 0.1214(6) 0.0435(14) Uani 0.5 1 d . . P . .
O2B O 0.4317(4) 1.0094(2) 0.1268(5) 0.0355(11) Uani 0.5 1 d . . P . .
C2B C 0.2568(4) 0.8766(2) 0.0000 0.107(5) Uani 1 2 d S T P . .
H2B H 0.1801 0.8963 0.0000 0.128 Uiso 1 2 calc R U P . .
N1B N 0.3436(4) 0.9807(2) 0.1000(6) 0.0296(12) Uani 0.5 1 d . . P . .
C6B C 0.4634(4) 0.8875(2) 0.0384(5) 0.0182(9) Uani 0.5 1 d . . P . .
C1B C 0.3544(4) 0.9128(2) 0.0532(5) 0.0186(10) Uani 0.5 1 d . . P . .
O1S O 0.5595(3) 0.88394(12) 0.5000 0.0248(6) Uani 1 2 d S T P . .


_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
Zn01 O2A 2.001(2) . ?
Zn01 O1W 2.068(2) . ?
Zn01 O2W 2.079(2) . ?
Zn01 O1H 2.0932(18) 7_576 ?
Zn01 O3B 2.105(2) 7_676 ?
Zn01 O1S 2.236(2) . ?
Zn02 O3W 1.948(3) . ?
Zn02 O4B 1.956(3) . ?
Zn02 O1H 1.959(3) . ?
Zn02 O3A 2.209(2) 4_565 ?
Zn02 O3A 2.209(2) 7_675 ?
S1 O3S 1.244(6) . ?
S1 O2S 1.457(5) 6_556 ?
S1 O2S 1.457(5) . ?
S1 O3S 1.463(6) 5_676 ?
S1 O1S 1.477(3) . ?
S1 S1 2.137(4) 5_676 ?
O1H Zn01 2.0932(18) 4_565 ?
O1H Zn01 2.0932(18) 7_675 ?
O2A C5A 1.250(3) . ?
O4B C8A 1.258(4) . ?
O5B C8A 1.246(5) . ?
O3B C7B 1.251(3) . ?
O3B Zn01 2.105(2) 7_575 ?
O3A C5A 1.249(3) . ?
O3A Zn02 2.209(2) 7_576 ?
N1A O1A 1.210(3) 6 ?
N1A O1A 1.211(3) . ?
N1A C1A 1.470(5) . ?
C4B C5B 1.396(5) . ?
C4B C3B 1.396(5) . ?
C4B C4A 1.489(4) . ?
C1A C2A 1.372(3) . ?
C1A C2A 1.372(3) 6 ?
C5A C3A 1.513(4) . ?
C3A C2A 1.386(3) . ?
C3A C4A 1.398(3) . ?
C7B O3B 1.251(3) 6 ?
C7B C3B 1.502(5) . ?
C3B C2B 1.362(6) . ?
C4A C3A 1.398(3) 6 ?
C5B C6B 1.409(6) . ?
C5B C6B 1.409(6) 6 ?
C5B C8A 1.507(5) . ?
O3S S1 1.463(6) 5_676 ?
O3S O2S 1.553(6) 6_556 ?
O3S O2S 1.553(6) . ?
O3S O3S 1.676(12) 5_676 ?
O1B N1B 1.218(7) . ?
O2B N1B 1.221(7) . ?
O2B O2B 1.640(10) 2_675 ?
C2B C1B 1.485(7) 6 ?
C2B C1B 1.485(7) . ?
N1B C1B 1.477(6) . ?
C6B C6B 0.875(11) 6 ?
C6B C1B 1.383(7) . ?
C6B C1B 1.724(7) 6 ?
C1B C1B 1.212(12) 6 ?
C1B C6B 1.724(7) 6 ?
O1S Zn01 2.236(2) 6_556 ?

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
O2A Zn01 O1W 93.88(9) . . ?
O2A Zn01 O2W 93.82(10) . . ?
O1W Zn01 O2W 89.90(10) . . ?
O2A Zn01 O1H 102.01(9) . 7_576 ?
O1W Zn01 O1H 164.06(8) . 7_576 ?
O2W Zn01 O1H 90.27(10) . 7_576 ?
O2A Zn01 O3B 90.26(9) . 7_676 ?
O1W Zn01 O3B 87.44(9) . 7_676 ?
O2W Zn01 O3B 175.27(8) . 7_676 ?
O1H Zn01 O3B 91.21(9) 7_576 7_676 ?
O2A Zn01 O1S 176.68(9) . . ?
O1W Zn01 O1S 83.36(9) . . ?
O2W Zn01 O1S 88.03(10) . . ?
O1H Zn01 O1S 80.72(9) 7_576 . ?
O3B Zn01 O1S 87.78(10) 7_676 . ?
O3W Zn02 O4B 112.53(16) . . ?
O3W Zn02 O1H 117.66(16) . . ?
O4B Zn02 O1H 129.82(11) . . ?
O3W Zn02 O3A 86.92(6) . 4_565 ?
O4B Zn02 O3A 86.31(6) . 4_565 ?
O1H Zn02 O3A 96.11(5) . 4_565 ?
O3W Zn02 O3A 86.92(6) . 7_675 ?
O4B Zn02 O3A 86.31(6) . 7_675 ?
O1H Zn02 O3A 96.11(5) . 7_675 ?
O3A Zn02 O3A 167.77(10) 4_565 7_675 ?
O3S S1 O2S 69.7(2) . 6_556 ?
O3S S1 O2S 69.7(2) . . ?
O2S S1 O2S 112.2(4) 6_556 . ?
O3S S1 O3S 76.0(4) . 5_676 ?
O2S S1 O3S 109.9(2) 6_556 5_676 ?
O2S S1 O3S 109.9(2) . 5_676 ?
O3S S1 O1S 171.0(3) . . ?
O2S S1 O1S 105.93(19) 6_556 . ?
O2S S1 O1S 105.92(19) . . ?
O3S S1 O1S 113.0(3) 5_676 . ?
O3S S1 S1 41.6(3) . 5_676 ?
O2S S1 S1 91.75(19) 6_556 5_676 ?
O2S S1 S1 91.75(19) . 5_676 ?
O3S S1 S1 34.4(2) 5_676 5_676 ?
O1S S1 S1 147.4(2) . 5_676 ?
Zn02 O1H Zn01 120.41(8) . 4_565 ?
Zn02 O1H Zn01 120.41(8) . 7_675 ?
Zn01 O1H Zn01 100.08(11) 4_565 7_675 ?
C5A O2A Zn01 134.15(19) . . ?
C8A O4B Zn02 118.3(3) . . ?
C7B O3B Zn01 130.70(19) . 7_575 ?
C5A O3A Zn02 134.17(18) . 7_576 ?
O1A N1A O1A 123.2(4) 6 . ?
O1A N1A C1A 118.4(2) 6 . ?
O1A N1A C1A 118.4(2) . . ?
C5B C4B C3B 119.8(3) . . ?
C5B C4B C4A 124.4(3) . . ?
C3B C4B C4A 115.8(3) . . ?
C2A C1A C2A 123.2(3) . 6 ?
C2A C1A N1A 118.38(16) . . ?
C2A C1A N1A 118.39(16) 6 . ?
O3A C5A O2A 126.0(3) . . ?
O3A C5A C3A 117.9(2) . . ?
O2A C5A C3A 116.1(2) . . ?
C2A C3A C4A 120.0(3) . . ?
C2A C3A C5A 117.3(2) . . ?
C4A C3A C5A 122.7(2) . . ?
C1A C2A C3A 118.5(3) . . ?
O3B C7B O3B 125.5(3) . 6 ?
O3B C7B C3B 117.22(16) . . ?
O3B C7B C3B 117.22(16) 6 . ?
C2B C3B C4B 120.5(4) . . ?
C2B C3B C7B 119.3(4) . . ?
C4B C3B C7B 120.2(3) . . ?
C3A C4A C3A 119.7(3) . 6 ?
C3A C4A C4B 119.78(15) . . ?
C3A C4A C4B 119.78(15) 6 . ?
C4B C5B C6B 118.4(4) . . ?
C4B C5B C6B 118.4(4) . 6 ?
C6B C5B C6B 36.2(4) . 6 ?
C4B C5B C8A 122.7(3) . . ?
C6B C5B C8A 115.8(3) . . ?
C6B C5B C8A 115.8(3) 6 . ?
O5B C8A O4B 124.5(3) . . ?
O5B C8A C5B 120.4(3) . . ?
O4B C8A C5B 115.1(3) . . ?
S1 O3S S1 104.0(4) . 5_676 ?
S1 O3S O2S 61.6(3) . 6_556 ?
S1 O3S O2S 120.8(3) 5_676 6_556 ?
S1 O3S O2S 61.6(3) . . ?
S1 O3S O2S 120.8(3) 5_676 . ?
O2S O3S O2S 102.3(5) 6_556 . ?
S1 O3S O3S 57.9(4) . 5_676 ?
S1 O3S O3S 46.1(3) 5_676 5_676 ?
O2S O3S O3S 95.4(4) 6_556 5_676 ?
O2S O3S O3S 95.4(4) . 5_676 ?
S1 O2S O3S 48.7(3) . . ?
N1B O2B O2B 135.3(5) . 2_675 ?
C3B C2B C1B 114.1(4) . 6 ?
C3B C2B C1B 114.1(4) . . ?
C1B C2B C1B 48.2(5) 6 . ?
O1B N1B O2B 119.0(5) . . ?
O1B N1B C1B 123.3(5) . . ?
O2B N1B C1B 117.4(5) . . ?
C6B C6B C1B 97.0(3) 6 . ?
C6B C6B C5B 71.9(2) 6 . ?
C1B C6B C5B 118.4(4) . . ?
C6B C6B C1B 52.8(3) 6 6 ?
C1B C6B C1B 44.2(4) . 6 ?
C5B C6B C1B 99.4(4) . 6 ?
C1B C1B C6B 83.0(3) 6 . ?
C1B C1B N1B 111.2(3) 6 . ?
C6B C1B N1B 117.8(4) . . ?
C1B C1B C2B 65.9(2) 6 . ?
C6B C1B C2B 118.4(4) . . ?
N1B C1B C2B 122.7(4) . . ?
C1B C1B C6B 52.8(2) 6 6 ?
C6B C1B C6B 30.2(4) . 6 ?
N1B C1B C6B 123.9(4) . 6 ?
C2B C1B C6B 100.0(4) . 6 ?
S1 O1S Zn01 125.87(10) . 6_556 ?
S1 O1S Zn01 125.87(10) . . ?
Zn01 O1S Zn01 91.69(11) 6_556 . ?

_refine_diff_density_max         1.409
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.142



