# Electronic Supplementary Material (ESI) for Sensors & Diagnostics.
# 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_as-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2282500'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H25 N3 O8 S Zn, C2 H6 O S [+ solvent]'
_chemical_formula_sum            'C28 H31 N3 O9 S2 Zn [+ solvent]'
_chemical_formula_weight         683.07
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   18.1952(6)
_cell_length_b                   8.3525(2)
_cell_length_c                   21.6671(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.039(3)
_cell_angle_gamma                90
_cell_volume                     3284.69(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13930
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.0980
_cell_measurement_theta_min      3.1200
_shelx_estimated_absorpt_T_max   0.306
_shelx_estimated_absorpt_T_min   1.000
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.30627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38109
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.020
_diffrn_reflns_theta_min         3.115
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  10.00   0.50    6.68    --   -5.21 -57.00 -30.00  174
  2  ω    -23.00  27.00   0.50    6.68    --   -5.21 -99.00   0.00  100
  3  ω    -70.00  18.00   0.50    6.68    --    5.37 -19.00-180.00  176
  4  ω    -23.00  38.00   0.50    6.68    --    5.37 -99.00-120.00  122
  5  ω    -41.00  18.00   0.50    6.68    --    5.37 -19.00-120.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6253
_reflns_number_total             10491
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.197
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         8794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1290P)²+6.9984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), C22(H22), C20(H20), C19(H19), C23(H23), C11(H11), C5(H5),
 C2(H2A), C12(H12), C15(H15), C14(H14)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.02277(2) 0.61221(5) 0.42859(2) 0.02647(15) Uani 1 1 d . . . . .
S1 S 0.12769(5) 0.89269(12) 0.40765(5) 0.0303(2) Uani 1 1 d . . . . .
S2 S 0.46400(8) 0.30792(19) 0.67331(7) 0.0560(4) Uani 1 1 d . . . . .
O6 O 0.09060(14) 0.5675(3) 0.49982(13) 0.0305(6) Uani 1 1 d . . . . .
O7 O 0.07982(14) 0.3440(4) 0.55471(14) 0.0330(6) Uani 1 1 d . . . . .
O8 O 0.04760(14) 0.8337(3) 0.40645(14) 0.0327(6) Uani 1 1 d . . . . .
O3 O 0.45358(16) 0.4235(4) 0.42806(14) 0.0350(6) Uani 1 1 d . . . . .
O5 O 0.51642(17) -0.4491(4) 0.86473(15) 0.0393(7) Uani 1 1 d . . . . .
O2 O 0.70486(15) -0.0651(4) 0.60011(15) 0.0390(7) Uani 1 1 d . . . . .
O4 O 0.62918(17) -0.5375(4) 0.85269(15) 0.0401(7) Uani 1 1 d . . . . .
O1 O 0.71103(17) 0.2414(4) 0.40099(15) 0.0433(8) Uani 1 1 d . . . . .
O9 O 0.44965(17) 0.1491(4) 0.64062(14) 0.0396(7) Uani 1 1 d . . . . .
N1 N 0.55557(17) 0.1561(4) 0.52856(15) 0.0265(6) Uani 1 1 d . . . . .
N3 N 0.41928(16) 0.2854(4) 0.51281(15) 0.0276(7) Uani 1 1 d . . . . .
H3 H 0.436504 0.220346 0.542319 0.033 Uiso 1 1 calc R U . . .
N2 N 0.58514(17) -0.0462(4) 0.62579(15) 0.0290(7) Uani 1 1 d . . . . .
H2 H 0.542850 0.000253 0.614670 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1171(2) 0.4421(5) 0.52620(18) 0.0275(7) Uani 1 1 d . . . . .
C18 C 0.3450(2) 0.3324(5) 0.51493(17) 0.0268(7) Uani 1 1 d . . . . .
C17 C 0.4674(2) 0.3289(5) 0.47050(17) 0.0270(7) Uani 1 1 d . . . . .
C21 C 0.1971(2) 0.4080(5) 0.52334(18) 0.0274(8) Uani 1 1 d . . . . .
C3 C 0.6230(2) 0.0926(5) 0.53534(19) 0.0284(8) Uani 1 1 d . . . . .
C4 C 0.5414(2) 0.2511(5) 0.47892(18) 0.0282(8) Uani 1 1 d . . . . .
C22 C 0.2372(2) 0.4798(5) 0.47899(18) 0.0297(8) Uani 1 1 d . . . . .
H22 H 0.213955 0.556246 0.451644 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6421(2) -0.0137(5) 0.58994(19) 0.0304(8) Uani 1 1 d . . . . .
C20 C 0.2315(2) 0.2991(5) 0.56420(18) 0.0302(8) Uani 1 1 d . . . . .
H20 H 0.204411 0.249214 0.594810 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3052(2) 0.2631(5) 0.56037(18) 0.0307(8) Uani 1 1 d . . . . .
H19 H 0.328848 0.190353 0.589056 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5860(2) -0.1450(5) 0.67837(19) 0.0312(8) Uani 1 1 d . . . . .
C23 C 0.3104(2) 0.4423(5) 0.4737(2) 0.0317(8) Uani 1 1 d . . . . .
H23 H 0.336943 0.490650 0.442462 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5764(2) -0.4496(5) 0.83697(19) 0.0329(8) Uani 1 1 d . . . . .
C13 C 0.5796(2) -0.3397(5) 0.78277(19) 0.0323(8) Uani 1 1 d . . . . .
C11 C 0.6499(2) -0.2221(5) 0.7034(2) 0.0332(8) Uani 1 1 d . . . . .
H11 H 0.695588 -0.207815 0.685322 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5918(2) 0.2814(5) 0.43483(19) 0.0324(8) Uani 1 1 d . . . . .
H5 H 0.578719 0.347023 0.399955 0.039 Uiso 1 1 calc R U . . .
C2 C 0.6779(2) 0.1181(5) 0.4946(2) 0.0343(9) Uani 1 1 d . . . . .
H2A H 0.725273 0.071184 0.502118 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6454(2) -0.3196(5) 0.7548(2) 0.0351(9) Uani 1 1 d . . . . .
H12 H 0.688244 -0.373797 0.771285 0.042 Uiso 1 1 calc R U . . .
C1 C 0.6622(2) 0.2128(6) 0.4431(2) 0.0363(9) Uani 1 1 d . . . . .
C15 C 0.5198(2) -0.1645(6) 0.7065(2) 0.0363(9) Uani 1 1 d . . . . .
H15 H 0.476527 -0.111829 0.689955 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5171(2) -0.2600(6) 0.7581(2) 0.0366(9) Uani 1 1 d . . . . .
H14 H 0.471953 -0.271560 0.777143 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1210(3) 1.0949(5) 0.4316(3) 0.0396(10) Uani 1 1 d . . . . .
H26A H 0.083(4) 1.134(7) 0.407(3) 0.059 Uiso 1 1 d . U . . .
H26B H 0.167(4) 1.149(8) 0.433(3) 0.059 Uiso 1 1 d . U . . .
H26C H 0.107(4) 1.089(7) 0.472(3) 0.059 Uiso 1 1 d . U . . .
C25 C 0.1448(3) 0.9219(6) 0.3283(2) 0.0430(10) Uani 1 1 d . . . . .
H25A H 0.150273 0.817742 0.308346 0.064 Uiso 1 1 calc R U . . .
H25B H 0.190096 0.984229 0.325651 0.064 Uiso 1 1 calc R U . . .
H25C H 0.103361 0.979907 0.307341 0.064 Uiso 1 1 calc R U . . .
C27 C 0.5618(3) 0.3309(8) 0.6809(3) 0.0560(13) Uani 1 1 d . . . . .
H27A H 0.596(4) 0.223(9) 0.707(3) 0.084 Uiso 1 1 d . U . . .
H27B H 0.571(4) 0.412(9) 0.716(4) 0.084 Uiso 1 1 d . U . . .
H27C H 0.568(4) 0.350(9) 0.625(3) 0.084 Uiso 1 1 d . U . . .
C28 C 0.4467(4) 0.2661(11) 0.7533(3) 0.080(2) Uani 1 1 d . . . . .
H28A H 0.398954 0.212680 0.754880 0.120 Uiso 1 1 calc R U . . .
H28B H 0.446297 0.366716 0.776567 0.120 Uiso 1 1 calc R U . . .
H28C H 0.485688 0.196317 0.771709 0.120 Uiso 1 1 calc R U . . .
C6 C 0.7854(4) 0.1732(10) 0.4138(4) 0.079(2) Uani 1 1 d . . . . .
H6A H 0.782088 0.056681 0.421446 0.094 Uiso 1 1 calc R U . . .
H6B H 0.810138 0.224252 0.450910 0.094 Uiso 1 1 calc R U . . .
C8 C 0.9079(9) 0.1103(19) 0.3920(8) 0.176(6) Uiso 1 1 d . . . . .
H8A H 0.901603 0.090605 0.435869 0.264 Uiso 1 1 calc R U . . .
H8B H 0.950786 0.179561 0.387965 0.264 Uiso 1 1 calc R U . . .
H8C H 0.915560 0.008182 0.371051 0.264 Uiso 1 1 calc R U . . .
C7 C 0.8286(6) 0.2044(16) 0.3579(5) 0.125(4) Uiso 1 1 d . . . . .
H7A H 0.835849 0.319710 0.349720 0.151 Uiso 1 1 calc R U . . .
H7B H 0.807854 0.149452 0.320075 0.151 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 O6 1.943(3) . ?
Zn1 O7 1.961(3) 3_566 ?
Zn1 O8 1.972(3) . ?
Zn1 O5 1.940(3) 4 ?
S1 O8 1.537(3) . ?
S1 C26 1.773(5) . ?
S1 C25 1.785(5) . ?
S2 O9 1.518(4) . ?
S2 C27 1.785(6) . ?
S2 C28 1.818(7) . ?
O6 C24 1.272(5) . ?
O7 C24 1.253(5) . ?
O3 C17 1.225(5) . ?
O5 C16 1.283(5) . ?
O2 C9 1.226(5) . ?
O4 C16 1.238(5) . ?
O1 C1 1.338(5) . ?
O1 C6 1.476(8) . ?
N1 C3 1.334(5) . ?
N1 C4 1.347(5) . ?
N3 H3 0.8800 . ?
N3 C18 1.411(5) . ?
N3 C17 1.362(5) . ?
N2 H2 0.8800 . ?
N2 C9 1.365(5) . ?
N2 C10 1.406(5) . ?
C24 C21 1.489(5) . ?
C18 C19 1.389(6) . ?
C18 C23 1.399(5) . ?
C17 C4 1.495(5) . ?
C21 C22 1.384(6) . ?
C21 C20 1.388(5) . ?
C3 C9 1.500(6) . ?
C3 C2 1.397(6) . ?
C4 C5 1.392(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(5) . ?
C19 H19 0.9500 . ?
C10 C11 1.404(5) . ?
C10 C15 1.397(6) . ?
C23 H23 0.9500 . ?
C16 C13 1.495(6) . ?
C13 C12 1.389(6) . ?
C13 C14 1.392(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(6) . ?
C5 H5 0.9500 . ?
C5 C1 1.404(6) . ?
C2 H2A 0.9500 . ?
C2 C1 1.381(6) . ?
C12 H12 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.377(6) . ?
C14 H14 0.9500 . ?
C26 H26A 0.91(7) . ?
C26 H26B 0.95(6) . ?
C26 H26C 0.93(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 1.22(8) . ?
C27 H27B 1.03(8) . ?
C27 H27C 1.23(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.512(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.760(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

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
O6 Zn1 O7 116.67(12) . 3_566 ?
O6 Zn1 O8 103.29(12) . . ?
O7 Zn1 O8 96.16(12) 3_566 . ?
O5 Zn1 O6 115.73(13) 4 . ?
O5 Zn1 O7 104.66(13) 4 3_566 ?
O5 Zn1 O8 119.26(13) 4 . ?
O8 S1 C26 103.0(2) . . ?
O8 S1 C25 104.9(2) . . ?
C26 S1 C25 99.8(3) . . ?
O9 S2 C27 105.9(3) . . ?
O9 S2 C28 104.0(3) . . ?
C27 S2 C28 99.8(3) . . ?
C24 O6 Zn1 135.6(3) . . ?
C24 O7 Zn1 121.6(3) . 3_566 ?
S1 O8 Zn1 121.99(16) . . ?
C16 O5 Zn1 108.8(3) . 4_656 ?
C1 O1 C6 116.6(4) . . ?
C3 N1 C4 116.4(3) . . ?
C18 N3 H3 116.2 . . ?
C17 N3 H3 116.2 . . ?
C17 N3 C18 127.7(3) . . ?
C9 N2 H2 116.1 . . ?
C9 N2 C10 127.7(3) . . ?
C10 N2 H2 116.1 . . ?
O6 C24 C21 118.6(4) . . ?
O7 C24 O6 124.0(3) . . ?
O7 C24 C21 117.4(3) . . ?
C19 C18 N3 117.1(3) . . ?
C19 C18 C23 119.5(3) . . ?
C23 C18 N3 123.4(3) . . ?
O3 C17 N3 124.7(4) . . ?
O3 C17 C4 120.6(3) . . ?
N3 C17 C4 114.8(3) . . ?
C22 C21 C24 120.7(3) . . ?
C22 C21 C20 119.4(3) . . ?
C20 C21 C24 119.8(4) . . ?
N1 C3 C9 118.8(3) . . ?
N1 C3 C2 124.3(4) . . ?
C2 C3 C9 116.9(3) . . ?
N1 C4 C17 118.3(3) . . ?
N1 C4 C5 123.9(4) . . ?
C5 C4 C17 117.9(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
O2 C9 N2 124.3(4) . . ?
O2 C9 C3 120.7(4) . . ?
N2 C9 C3 115.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C11 C10 N2 122.9(4) . . ?
C15 C10 N2 117.4(4) . . ?
C15 C10 C11 119.6(4) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 C18 119.4(4) . . ?
C22 C23 H23 120.3 . . ?
O5 C16 C13 116.6(4) . . ?
O4 C16 O5 122.8(4) . . ?
O4 C16 C13 120.5(4) . . ?
C12 C13 C16 120.0(4) . . ?
C12 C13 C14 118.7(4) . . ?
C14 C13 C16 121.3(4) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.5 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C1 118.5(4) . . ?
C1 C5 H5 120.7 . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2A 120.6 . . ?
C13 C12 H12 119.2 . . ?
C11 C12 C13 121.6(4) . . ?
C11 C12 H12 119.2 . . ?
O1 C1 C5 119.0(4) . . ?
O1 C1 C2 122.9(4) . . ?
C2 C1 C5 118.1(4) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.5 . . ?
S1 C26 H26A 104(4) . . ?
S1 C26 H26B 112(4) . . ?
S1 C26 H26C 105(4) . . ?
H26A C26 H26B 119(5) . . ?
H26A C26 H26C 108(6) . . ?
H26B C26 H26C 107(5) . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S2 C27 H27A 116(3) . . ?
S2 C27 H27B 104(4) . . ?
S2 C27 H27C 94(3) . . ?
H27A C27 H27B 96(5) . . ?
H27A C27 H27C 118(5) . . ?
H27B C27 H27C 128(6) . . ?
S2 C28 H28A 109.5 . . ?
S2 C28 H28B 109.5 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C6 H6A 110.2 . . ?
O1 C6 H6B 110.2 . . ?
O1 C6 C7 107.7(7) . . ?
H6A C6 H6B 108.5 . . ?
C7 C6 H6A 110.2 . . ?
C7 C6 H6B 110.2 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C6 C7 C8 92.5(9) . . ?
C6 C7 H7A 113.2 . . ?
C6 C7 H7B 113.2 . . ?
C8 C7 H7A 113.2 . . ?
C8 C7 H7B 113.2 . . ?
H7A C7 H7B 110.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O6 C24 O7 -67.9(6) . . . . ?
Zn1 O6 C24 C21 112.0(4) . . . . ?
Zn1 O7 C24 O6 -8.2(5) 3_566 . . . ?
Zn1 O7 C24 C21 171.9(2) 3_566 . . . ?
Zn1 O5 C16 O4 -3.2(5) 4_656 . . . ?
Zn1 O5 C16 C13 175.5(3) 4_656 . . . ?
O6 C24 C21 C22 -19.2(5) . . . . ?
O6 C24 C21 C20 163.0(4) . . . . ?
O7 C24 C21 C22 160.7(4) . . . . ?
O7 C24 C21 C20 -17.1(5) . . . . ?
O3 C17 C4 N1 175.8(4) . . . . ?
O3 C17 C4 C5 -4.2(6) . . . . ?
O5 C16 C13 C12 172.5(4) . . . . ?
O5 C16 C13 C14 -9.5(6) . . . . ?
O4 C16 C13 C12 -8.7(6) . . . . ?
O4 C16 C13 C14 169.2(4) . . . . ?
O1 C6 C7 C8 179.7(7) . . . . ?
N1 C3 C9 O2 -174.9(4) . . . . ?
N1 C3 C9 N2 5.1(5) . . . . ?
N1 C3 C2 C1 -1.1(6) . . . . ?
N1 C4 C5 C1 -1.8(6) . . . . ?
N3 C18 C19 C20 -177.9(4) . . . . ?
N3 C18 C23 C22 179.4(4) . . . . ?
N3 C17 C4 N1 -4.4(5) . . . . ?
N3 C17 C4 C5 175.6(3) . . . . ?
N2 C10 C11 C12 -179.0(4) . . . . ?
N2 C10 C15 C14 179.9(4) . . . . ?
C24 C21 C22 C23 -176.4(4) . . . . ?
C24 C21 C20 C19 177.8(4) . . . . ?
C18 N3 C17 O3 3.2(6) . . . . ?
C18 N3 C17 C4 -176.7(3) . . . . ?
C17 N3 C18 C19 175.6(4) . . . . ?
C17 N3 C18 C23 -3.8(6) . . . . ?
C17 C4 C5 C1 178.2(4) . . . . ?
C21 C22 C23 C18 -1.4(6) . . . . ?
C21 C20 C19 C18 -1.5(6) . . . . ?
C3 N1 C4 C17 -178.1(3) . . . . ?
C3 N1 C4 C5 1.9(6) . . . . ?
C3 C2 C1 O1 -178.8(4) . . . . ?
C3 C2 C1 C5 1.1(6) . . . . ?
C4 N1 C3 C9 179.7(3) . . . . ?
C4 N1 C3 C2 -0.4(6) . . . . ?
C4 C5 C1 O1 -179.9(4) . . . . ?
C4 C5 C1 C2 0.2(6) . . . . ?
C22 C21 C20 C19 0.0(6) . . . . ?
C9 N2 C10 C11 2.7(6) . . . . ?
C9 N2 C10 C15 -177.9(4) . . . . ?
C9 C3 C2 C1 178.8(4) . . . . ?
C20 C21 C22 C23 1.5(6) . . . . ?
C19 C18 C23 C22 -0.1(6) . . . . ?
C10 N2 C9 O2 -2.1(7) . . . . ?
C10 N2 C9 C3 178.0(4) . . . . ?
C10 C11 C12 C13 -1.4(6) . . . . ?
C10 C15 C14 C13 -0.7(7) . . . . ?
C23 C18 C19 C20 1.5(6) . . . . ?
C16 C13 C12 C11 178.2(4) . . . . ?
C16 C13 C14 C15 -177.1(4) . . . . ?
C11 C10 C15 C14 -0.6(7) . . . . ?
C2 C3 C9 O2 5.2(6) . . . . ?
C2 C3 C9 N2 -174.8(4) . . . . ?
C12 C13 C14 C15 0.9(7) . . . . ?
C1 O1 C6 C7 174.1(7) . . . . ?
C15 C10 C11 C12 1.6(6) . . . . ?
C14 C13 C12 C11 0.2(7) . . . . ?
C26 S1 O8 Zn1 -145.6(3) . . . . ?
C25 S1 O8 Zn1 110.3(2) . . . . ?
C6 O1 C1 C5 176.8(5) . . . . ?
C6 O1 C1 C2 -3.2(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.552 0.750 181.2 6.1 ?
2 0.250 0.680 0.250 72.5 10.7 ?
3 0.750 -0.610 0.250 181.2 6.1 ?
4 0.750 0.320 0.750 72.5 10.7 ?

# start Validation Reply Form
_vrf_ABSMU01_as-3_auto           
;
PROBLEM: The ratio of given/expected absorption coefficient lies
RESPONSE: Some reflections had to be omitted due to technical reasons.
;
_vrf_PLAT097_as-3_auto           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       
RESPONSE: Some reflections had to be omitted due to technical reasons.
;
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_8jane_a
_database_code_depnum_ccdc_archive 'CCDC 2282501'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-07-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H15 N3 O7 Zn, C2 H6 O S, H2 O'
_chemical_formula_sum            'C26 H23 N3 O9 S Zn'
_chemical_formula_weight         618.90
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   34.862(4)
_cell_length_b                   9.8735(11)
_cell_length_c                   25.914(5)
_cell_angle_alpha                90
_cell_angle_beta                 130.261(2)
_cell_angle_gamma                90
_cell_volume                     6806.6(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.975
_cell_measurement_theta_min      2.631
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2044 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.8982.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'Paddle Wheel'
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            72085
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6482
_reflns_number_total             8471
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00035(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         8471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+9.5758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1311
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Free rotating group:
 O9(H9A,H9B)
1.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
1.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C15(H15), C12(H12), C14(H14), C5(H5), C2(H2A), C11(H11),
 C20(H20), C19(H19), C23(H23), C22(H22)
1.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
1.e :
 C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.97252(2) -0.12952(3) 0.97988(2) 0.01733(9) Uani 1 1 d . . . . .
S1 S 0.54290(3) 0.81725(7) 0.21738(3) 0.03068(16) Uani 1 1 d . . . . .
O9 O 0.66155(7) 0.94196(19) 0.37671(10) 0.0306(4) Uani 1 1 d G . . . .
H9A H 0.631488 0.914678 0.354315 0.046 Uiso 1 1 d G U . . .
H9B H 0.676741 0.875158 0.376323 0.046 Uiso 1 1 d G U . . .
O4 O 0.93028(7) 1.0067(2) 0.48950(10) 0.0314(4) Uani 1 1 d . . . . .
O1 O 0.57566(6) 0.43851(19) 0.36569(9) 0.0277(4) Uani 1 1 d . . . . .
O2 O 0.70688(6) 0.69935(19) 0.38305(9) 0.0280(4) Uani 1 1 d . . . . .
O8 O 0.56444(7) 0.8330(2) 0.28992(10) 0.0354(5) Uani 1 1 d . . . . .
O5 O 0.97269(7) 0.8105(2) 0.52263(10) 0.0326(4) Uani 1 1 d . . . . .
O3 O 0.71833(7) 0.1736(2) 0.57557(10) 0.0324(4) Uani 1 1 d . . . . .
O7 O 0.97756(7) 0.1572(2) 0.91813(9) 0.0319(4) Uani 1 1 d . . . . .
N1 N 0.73145(7) 0.4445(2) 0.49814(10) 0.0198(4) Uani 1 1 d . . . . .
N2 N 0.78020(7) 0.6162(2) 0.48020(11) 0.0227(4) Uani 1 1 d . . . . .
H2 H 0.791470 0.561989 0.513255 0.027 Uiso 1 1 calc R U . . .
O6 O 0.93577(8) -0.0386(2) 0.88869(9) 0.0338(5) Uani 1 1 d . . . . .
N3 N 0.78837(7) 0.2941(2) 0.61262(10) 0.0236(4) Uani 1 1 d . . . . .
H3 H 0.798273 0.357399 0.600812 0.028 Uiso 1 1 calc R U . . .
C3 C 0.70295(9) 0.5265(2) 0.44430(12) 0.0195(5) Uani 1 1 d . . . . .
C15 C 0.86527(9) 0.6307(3) 0.52501(13) 0.0262(5) Uani 1 1 d . . . . .
H15 H 0.871545 0.550668 0.548260 0.031 Uiso 1 1 calc R U . . .
C7 C 0.54911(9) 0.2089(3) 0.35696(12) 0.0247(5) Uani 1 1 d . . . . .
C12 C 0.84658(10) 0.8695(3) 0.45683(13) 0.0256(5) Uani 1 1 d . . . . .
H12 H 0.840566 0.950512 0.434349 0.031 Uiso 1 1 calc R U . . .
C14 C 0.90368(9) 0.6939(3) 0.53214(13) 0.0269(6) Uani 1 1 d . . . . .
H14 H 0.935664 0.655849 0.559655 0.032 Uiso 1 1 calc R U . . .
C5 C 0.65530(9) 0.3449(3) 0.46463(12) 0.0222(5) Uani 1 1 d . . . . .
H5 H 0.640201 0.279980 0.472373 0.027 Uiso 1 1 calc R U . . .
C2 C 0.65106(9) 0.5265(3) 0.39977(12) 0.0220(5) Uani 1 1 d . . . . .
H2A H 0.632899 0.587097 0.363799 0.026 Uiso 1 1 calc R U . . .
C13 C 0.89459(9) 0.8149(3) 0.49806(13) 0.0241(5) Uani 1 1 d . . . . .
C4 C 0.70752(9) 0.3568(3) 0.50739(12) 0.0204(5) Uani 1 1 d . . . . .
C6 C 0.54890(9) 0.3476(3) 0.37611(15) 0.0276(6) Uani 1 1 d . . . . .
H6A H 0.514427 0.378286 0.349620 0.033 Uiso 1 1 calc R U . . .
H6B H 0.564245 0.349586 0.423403 0.033 Uiso 1 1 calc R U . . .
C10 C 0.81692(9) 0.6861(3) 0.48306(13) 0.0226(5) Uani 1 1 d . . . . .
C8 C 0.54819(10) 0.0981(3) 0.33875(14) 0.0311(6) Uani 1 1 d . . . . .
H8 H 0.547466 0.011066 0.324437 0.037 Uiso 1 1 calc R U . . .
C1 C 0.62662(8) 0.4332(3) 0.41020(12) 0.0227(5) Uani 1 1 d . . . . .
C9 C 0.73008(9) 0.6237(2) 0.43254(12) 0.0212(5) Uani 1 1 d . . . . .
C16 C 0.93557(10) 0.8827(3) 0.50364(13) 0.0263(6) Uani 1 1 d . . . . .
C11 C 0.80741(9) 0.8062(3) 0.44835(13) 0.0264(5) Uani 1 1 d . . . . .
H11 H 0.775272 0.843296 0.419960 0.032 Uiso 1 1 calc R U . . .
C21 C 0.90245(10) 0.1294(3) 0.80507(13) 0.0262(5) Uani 1 1 d . . . . .
C20 C 0.91110(10) 0.2436(3) 0.78191(13) 0.0286(6) Uani 1 1 d . . . . .
H20 H 0.942326 0.285933 0.809644 0.034 Uiso 1 1 calc R U . . .
C17 C 0.73869(9) 0.2647(3) 0.56844(12) 0.0234(5) Uani 1 1 d . . . . .
C24 C 0.94143(10) 0.0792(3) 0.87565(13) 0.0268(6) Uani 1 1 d . . . . .
C19 C 0.87319(10) 0.2937(3) 0.71773(13) 0.0290(6) Uani 1 1 d . . . . .
H19 H 0.879297 0.368609 0.702232 0.035 Uiso 1 1 calc R U . . .
C18 C 0.82587(9) 0.2326(3) 0.67606(12) 0.0241(5) Uani 1 1 d . . . . .
C26 C 0.51735(11) 0.6505(3) 0.19316(14) 0.0325(6) Uani 1 1 d . . . . .
H26A H 0.541725 0.587238 0.227222 0.049 Uiso 1 1 calc R U . . .
H26B H 0.508908 0.627695 0.150866 0.049 Uiso 1 1 calc R U . . .
H26C H 0.487661 0.646689 0.188354 0.049 Uiso 1 1 calc R U . . .
C23 C 0.81750(11) 0.1165(3) 0.69779(14) 0.0357(7) Uani 1 1 d . . . . .
H23 H 0.786405 0.073535 0.669982 0.043 Uiso 1 1 calc R U . . .
C22 C 0.85647(11) 0.0654(3) 0.76202(14) 0.0354(7) Uani 1 1 d . . . . .
H22 H 0.851287 -0.013834 0.776156 0.043 Uiso 1 1 calc R U . . .
C25 C 0.59531(12) 0.7900(4) 0.22130(17) 0.0440(8) Uani 1 1 d . . . . .
H25A H 0.613867 0.872862 0.233769 0.066 Uiso 1 1 calc R U . . .
H25B H 0.583567 0.760964 0.177854 0.066 Uiso 1 1 calc R U . . .
H25C H 0.616720 0.721587 0.254389 0.066 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 Zn1 2.9527(6) 5_757 ?
Zn1 O4 2.0432(18) 6_566 ?
Zn1 O5 2.0408(18) 2_746 ?
Zn1 O7 2.0354(19) 5_757 ?
Zn1 O6 2.0296(18) . ?
S1 O8 1.516(2) . ?
S1 C26 1.782(3) . ?
S1 C25 1.784(3) . ?
O9 H9A 0.8494 . ?
O9 H9B 0.8500 . ?
O4 C16 1.258(3) . ?
O1 C6 1.441(3) . ?
O1 C1 1.357(3) . ?
O2 C9 1.231(3) . ?
O5 C16 1.266(3) . ?
O3 C17 1.232(3) . ?
O7 C24 1.265(4) . ?
N1 C3 1.341(3) . ?
N1 C4 1.327(3) . ?
N2 H2 0.8600 . ?
N2 C10 1.413(3) . ?
N2 C9 1.340(3) . ?
O6 C24 1.261(3) . ?
N3 H3 0.8600 . ?
N3 C17 1.353(3) . ?
N3 C18 1.415(3) . ?
C3 C2 1.380(3) . ?
C3 C9 1.510(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.377(3) . ?
C15 C10 1.398(3) . ?
C7 C6 1.458(4) . ?
C7 C8 1.183(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(4) . ?
C12 C11 1.384(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.395(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.396(3) . ?
C5 C1 1.388(3) . ?
C2 H2A 0.9300 . ?
C2 C1 1.395(3) . ?
C13 C16 1.497(3) . ?
C4 C17 1.512(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C10 C11 1.393(4) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C21 C20 1.399(4) . ?
C21 C24 1.492(3) . ?
C21 C22 1.379(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.396(4) . ?
C18 C23 1.388(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.396(4) . ?
C22 H22 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O4 Zn1 Zn1 78.31(6) 6_566 5_757 ?
O5 Zn1 Zn1 81.69(6) 2_746 5_757 ?
O5 Zn1 O4 159.95(9) 2_746 6_566 ?
O7 Zn1 Zn1 80.93(6) 5_757 5_757 ?
O7 Zn1 O4 90.00(8) 5_757 6_566 ?
O7 Zn1 O5 88.28(8) 5_757 2_746 ?
O6 Zn1 Zn1 78.76(6) . 5_757 ?
O6 Zn1 O4 85.24(8) . 6_566 ?
O6 Zn1 O5 89.47(8) . 2_746 ?
O6 Zn1 O7 159.68(9) . 5_757 ?
O8 S1 C26 105.41(13) . . ?
O8 S1 C25 106.05(13) . . ?
C26 S1 C25 98.12(15) . . ?
H9A O9 H9B 104.4 . . ?
C16 O4 Zn1 129.20(18) . 6_565 ?
C1 O1 C6 117.9(2) . . ?
C16 O5 Zn1 124.54(17) . 2_766 ?
C24 O7 Zn1 125.70(18) . 5_757 ?
C4 N1 C3 116.9(2) . . ?
C10 N2 H2 115.9 . . ?
C9 N2 H2 115.9 . . ?
C9 N2 C10 128.2(2) . . ?
C24 O6 Zn1 129.02(19) . . ?
C17 N3 H3 116.3 . . ?
C17 N3 C18 127.4(2) . . ?
C18 N3 H3 116.3 . . ?
N1 C3 C2 124.0(2) . . ?
N1 C3 C9 117.0(2) . . ?
C2 C3 C9 119.0(2) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C10 120.4(2) . . ?
C10 C15 H15 119.8 . . ?
C8 C7 C6 177.3(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.5(2) . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C4 C5 H5 121.1 . . ?
C1 C5 H5 121.1 . . ?
C1 C5 C4 117.9(2) . . ?
C3 C2 H2A 120.9 . . ?
C3 C2 C1 118.2(2) . . ?
C1 C2 H2A 120.9 . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 C16 120.1(2) . . ?
C14 C13 C16 120.6(2) . . ?
N1 C4 C5 124.1(2) . . ?
N1 C4 C17 118.0(2) . . ?
C5 C4 C17 117.8(2) . . ?
O1 C6 C7 112.0(2) . . ?
O1 C6 H6A 109.2 . . ?
O1 C6 H6B 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C15 C10 N2 116.5(2) . . ?
C11 C10 N2 123.5(2) . . ?
C11 C10 C15 120.0(2) . . ?
C7 C8 H8 180.0 . . ?
O1 C1 C5 125.1(2) . . ?
O1 C1 C2 116.0(2) . . ?
C5 C1 C2 118.9(2) . . ?
O2 C9 N2 125.5(2) . . ?
O2 C9 C3 121.4(2) . . ?
N2 C9 C3 113.1(2) . . ?
O4 C16 O5 125.6(2) . . ?
O4 C16 C13 117.1(2) . . ?
O5 C16 C13 117.2(2) . . ?
C12 C11 C10 118.9(2) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C20 C21 C24 121.0(3) . . ?
C22 C21 C20 118.8(2) . . ?
C22 C21 C24 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
O3 C17 N3 125.2(2) . . ?
O3 C17 C4 120.1(2) . . ?
N3 C17 C4 114.7(2) . . ?
O7 C24 C21 118.1(3) . . ?
O6 C24 O7 124.6(2) . . ?
O6 C24 C21 117.3(3) . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C19 C18 N3 117.1(2) . . ?
C23 C18 N3 123.2(2) . . ?
C23 C18 C19 119.7(2) . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C23 H23 120.5 . . ?
C18 C23 C22 119.0(3) . . ?
C22 C23 H23 120.5 . . ?
C21 C22 C23 121.7(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O4 C16 O5 8.6(4) 6_565 . . . ?
Zn1 O4 C16 C13 -171.96(16) 6_565 . . . ?
Zn1 O5 C16 O4 -10.5(4) 2_766 . . . ?
Zn1 O5 C16 C13 170.02(16) 2_766 . . . ?
Zn1 O7 C24 O6 -12.4(4) 5_757 . . . ?
Zn1 O7 C24 C21 167.27(17) 5_757 . . . ?
Zn1 O6 C24 O7 11.7(4) . . . . ?
Zn1 O6 C24 C21 -167.99(17) . . . . ?
N1 C3 C2 C1 -1.8(4) . . . . ?
N1 C3 C9 O2 177.5(2) . . . . ?
N1 C3 C9 N2 -1.9(3) . . . . ?
N1 C4 C17 O3 -173.2(2) . . . . ?
N1 C4 C17 N3 8.3(3) . . . . ?
N2 C10 C11 C12 177.4(2) . . . . ?
N3 C18 C23 C22 -178.2(3) . . . . ?
C3 N1 C4 C5 0.5(4) . . . . ?
C3 N1 C4 C17 -178.9(2) . . . . ?
C3 C2 C1 O1 179.1(2) . . . . ?
C3 C2 C1 C5 0.1(4) . . . . ?
C15 C14 C13 C12 -0.5(4) . . . . ?
C15 C14 C13 C16 -178.2(2) . . . . ?
C15 C10 C11 C12 -0.7(4) . . . . ?
C12 C13 C16 O4 22.9(4) . . . . ?
C12 C13 C16 O5 -157.5(2) . . . . ?
C14 C15 C10 N2 -178.4(2) . . . . ?
C14 C15 C10 C11 -0.2(4) . . . . ?
C14 C13 C16 O4 -159.4(2) . . . . ?
C14 C13 C16 O5 20.1(4) . . . . ?
C5 C4 C17 O3 7.3(4) . . . . ?
C5 C4 C17 N3 -171.2(2) . . . . ?
C2 C3 C9 O2 -2.4(4) . . . . ?
C2 C3 C9 N2 178.3(2) . . . . ?
C13 C12 C11 C10 1.0(4) . . . . ?
C4 N1 C3 C2 1.5(4) . . . . ?
C4 N1 C3 C9 -178.4(2) . . . . ?
C4 C5 C1 O1 -177.2(2) . . . . ?
C4 C5 C1 C2 1.6(4) . . . . ?
C6 O1 C1 C5 1.3(4) . . . . ?
C6 O1 C1 C2 -177.6(2) . . . . ?
C10 N2 C9 O2 -3.2(4) . . . . ?
C10 N2 C9 C3 176.1(2) . . . . ?
C10 C15 C14 C13 0.9(4) . . . . ?
C1 O1 C6 C7 -74.9(3) . . . . ?
C1 C5 C4 N1 -2.0(4) . . . . ?
C1 C5 C4 C17 177.3(2) . . . . ?
C9 N2 C10 C15 -160.2(3) . . . . ?
C9 N2 C10 C11 21.7(4) . . . . ?
C9 C3 C2 C1 178.1(2) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C11 C12 C13 C16 177.2(2) . . . . ?
C21 C20 C19 C18 1.2(4) . . . . ?
C20 C21 C24 O7 15.1(4) . . . . ?
C20 C21 C24 O6 -165.2(2) . . . . ?
C20 C21 C22 C23 -4.1(4) . . . . ?
C20 C19 C18 N3 176.7(2) . . . . ?
C20 C19 C18 C23 -3.3(4) . . . . ?
C17 N3 C18 C19 -170.1(3) . . . . ?
C17 N3 C18 C23 9.9(4) . . . . ?
C24 C21 C20 C19 -175.7(2) . . . . ?
C24 C21 C22 C23 174.1(3) . . . . ?
C19 C18 C23 C22 1.8(4) . . . . ?
C18 N3 C17 O3 -3.4(4) . . . . ?
C18 N3 C17 C4 175.1(2) . . . . ?
C18 C23 C22 C21 2.0(5) . . . . ?
C22 C21 C20 C19 2.5(4) . . . . ?
C22 C21 C24 O7 -163.0(3) . . . . ?
C22 C21 C24 O6 16.7(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.480 -0.902 0.980 1009.2 524.6 ?
2 0.152 -0.123 0.152 1009.2 524.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
