# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_3OCH3_HATU
_database_code_depnum_ccdc_archive 'CCDC 2346243'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H28 N4 O2 S'
_chemical_formula_weight         472.59

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.043(3)
_cell_length_b                   7.2223(13)
_cell_length_c                   23.229(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.863(5)
_cell_angle_gamma                90
_cell_volume                     2478.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    8991
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      23.97

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    0.162
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            43916
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.778
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4391
_reflns_number_gt                2478
_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-2019/1 (Sheldrick, 2019)'
_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)+(0.0742P)²+1.9837P] 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         4391
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1944
_refine_ls_wR_factor_gt          0.1601
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
S1 S 0.38836(7) 0.7666(2) 0.67551(4) 0.0837(4) Uani 1 1 d . . . . .
N3 N 0.40532(18) 0.8035(4) 0.56285(11) 0.0523(8) Uani 1 1 d . . . . .
H3 H 0.375393 0.808214 0.527476 0.063 Uiso 1 1 calc R U . . .
N1 N 0.23828(19) 0.7392(4) 0.52036(10) 0.0504(8) Uani 1 1 d . . . . .
N2 N 0.26569(19) 0.7389(4) 0.58019(10) 0.0554(8) Uani 1 1 d . . . . .
H2 H 0.227603 0.717846 0.602758 0.066 Uiso 1 1 calc R U . . .
O1 O 0.6641(2) 0.7597(5) 0.47089(14) 0.0864(9) Uani 1 1 d . . . . .
O2 O 0.1060(2) 0.7140(4) 0.62747(12) 0.0859(10) Uani 1 1 d . . . . .
C1 C 0.1693(2) 0.6552(5) 0.39462(13) 0.0461(8) Uani 1 1 d . . . . .
C14 C 0.1172(2) 0.6917(5) 0.43797(13) 0.0450(8) Uani 1 1 d . . . . .
C17 C 0.4996(2) 0.8300(5) 0.56732(13) 0.0492(9) Uani 1 1 d . . . . .
C22 C 0.5342(2) 0.7762(5) 0.51873(14) 0.0531(9) Uani 1 1 d . . . . .
H22 H 0.496848 0.718102 0.487478 0.064 Uiso 1 1 calc R U . . .
C13 C 0.0241(2) 0.7333(5) 0.42209(14) 0.0502(9) Uani 1 1 d . . . . .
C6 C 0.1270(3) 0.6715(5) 0.33412(13) 0.0563(10) Uani 1 1 d . . . . .
C16 C 0.3535(2) 0.7724(5) 0.60287(13) 0.0507(9) Uani 1 1 d . . . . .
C15 C 0.1564(2) 0.6918(5) 0.50093(13) 0.0516(9) Uani 1 1 d . . . . .
H15 H 0.120333 0.656138 0.527440 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2596(2) 0.5902(5) 0.40624(14) 0.0568(10) Uani 1 1 d . . . . .
H2A H 0.287897 0.571996 0.445000 0.068 Uiso 1 1 calc R U . . .
C8 C -0.0171(2) 0.7442(5) 0.36129(15) 0.0574(10) Uani 1 1 d . . . . .
C18 C 0.5552(2) 0.9132(5) 0.61483(14) 0.0593(10) Uani 1 1 d . . . . .
H18 H 0.532806 0.947733 0.647920 0.071 Uiso 1 1 calc R U . . .
C7 C 0.0365(3) 0.7157(5) 0.31941(14) 0.0634(11) Uani 1 1 d . . . . .
H7 H 0.010246 0.726972 0.279988 0.076 Uiso 1 1 calc R U . . .
C21 C 0.6239(3) 0.8087(6) 0.51657(17) 0.0624(10) Uani 1 1 d . . . . .
N4 N 0.0114(3) 0.7662(6) 0.6874(2) 0.1011(14) Uani 1 1 d . . . . .
C5 C 0.1799(3) 0.6358(6) 0.29019(15) 0.0745(13) Uani 1 1 d . . . . .
H5 H 0.153723 0.652965 0.250975 0.089 Uiso 1 1 calc R U . . .
C3 C 0.3065(3) 0.5533(6) 0.36315(17) 0.0720(12) Uani 1 1 d . . . . .
H3A H 0.365878 0.510946 0.372718 0.086 Uiso 1 1 calc R U . . .
C12 C -0.0327(3) 0.7704(6) 0.46290(18) 0.0719(12) Uani 1 1 d . . . . .
H12 H -0.008472 0.765428 0.502780 0.086 Uiso 1 1 calc R U . . .
C19 C 0.6446(3) 0.9429(6) 0.61152(17) 0.0729(12) Uani 1 1 d . . . . .
H19 H 0.682317 0.998825 0.643028 0.088 Uiso 1 1 calc R U . . .
C20 C 0.6798(3) 0.8932(6) 0.56362(19) 0.0748(12) Uani 1 1 d . . . . .
H20 H 0.740353 0.915731 0.562568 0.090 Uiso 1 1 calc R U . . .
C9 C -0.1109(3) 0.7883(6) 0.3452(2) 0.0781(13) Uani 1 1 d . . . . .
H9 H -0.137714 0.792524 0.305747 0.094 Uiso 1 1 calc R U . . .
C4 C 0.2656(3) 0.5789(7) 0.30375(18) 0.0810(13) Uani 1 1 d . . . . .
H4 H 0.298272 0.556052 0.274265 0.097 Uiso 1 1 calc R U . . .
C27 C -0.0639(3) 0.7898(6) 0.63198(19) 0.0828(13) Uani 1 1 d . . . . .
H27A H -0.064945 0.915826 0.618766 0.124 Uiso 1 1 calc R U . . .
H27B H -0.121539 0.758875 0.641486 0.124 Uiso 1 1 calc R U . . .
H27C H -0.051823 0.709135 0.601522 0.124 Uiso 1 1 calc R U . . .
C23 C 0.6083(3) 0.6860(7) 0.41965(19) 0.0875(14) Uani 1 1 d . . . . .
H23A H 0.645223 0.653275 0.391674 0.131 Uiso 1 1 calc R U . . .
H23B H 0.564610 0.777129 0.402886 0.131 Uiso 1 1 calc R U . . .
H23C H 0.577620 0.577755 0.429842 0.131 Uiso 1 1 calc R U . . .
C11 C -0.1221(3) 0.8132(7) 0.4452(2) 0.0862(14) Uani 1 1 d . . . . .
H11 H -0.157715 0.835966 0.473129 0.103 Uiso 1 1 calc R U . . .
C10 C -0.1608(3) 0.8233(7) 0.3853(2) 0.0896(15) Uani 1 1 d . . . . .
H10 H -0.221529 0.854679 0.373724 0.108 Uiso 1 1 calc R U . . .
C25 C 0.0879(4) 0.7330(7) 0.6780(3) 0.0960(16) Uani 1 1 d . . . . .
C26 C -0.0160(3) 0.7885(8) 0.74421(19) 0.0968(16) Uani 1 1 d . . . . .
H26A H -0.033924 0.914536 0.748646 0.145 Uiso 1 1 calc R U . . .
H26B H 0.033872 0.758038 0.775027 0.145 Uiso 1 1 calc R U . . .
H26C H -0.065988 0.707678 0.746229 0.145 Uiso 1 1 calc R U . . .
C24 C 0.1626(3) 0.7180(8) 0.73441(19) 0.1017(18) Uani 1 1 d . . . . .
H24A H 0.148228 0.618100 0.758362 0.153 Uiso 1 1 calc R U . . .
H24B H 0.165451 0.831804 0.756015 0.153 Uiso 1 1 calc R U . . .
H24C H 0.220081 0.694720 0.723556 0.153 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
S1 C16 1.670(3) . ?
N3 C16 1.339(4) . ?
N3 C17 1.416(4) . ?
N3 H3 0.8600 . ?
N1 C15 1.277(4) . ?
N1 N2 1.373(3) . ?
N2 C16 1.349(4) . ?
N2 H2 0.8600 . ?
O1 C21 1.364(5) . ?
O1 C23 1.424(5) . ?
O2 C25 1.262(6) . ?
C1 C14 1.412(4) . ?
C1 C2 1.414(5) . ?
C1 C6 1.434(4) . ?
C14 C13 1.412(5) . ?
C14 C15 1.470(4) . ?
C17 C22 1.384(5) . ?
C17 C18 1.389(4) . ?
C22 C21 1.380(5) . ?
C22 H22 0.9300 . ?
C13 C12 1.416(5) . ?
C13 C8 1.434(4) . ?
C6 C7 1.377(5) . ?
C6 C5 1.431(5) . ?
C15 H15 0.9300 . ?
C2 C3 1.356(5) . ?
C2 H2A 0.9300 . ?
C8 C7 1.391(5) . ?
C8 C9 1.426(5) . ?
C18 C19 1.377(5) . ?
C18 H18 0.9300 . ?
C7 H7 0.9300 . ?
C21 C20 1.389(5) . ?
N4 C25 1.234(6) . ?
N4 C26 1.465(5) . ?
N4 C27 1.555(6) . ?
C5 C4 1.333(6) . ?
C5 H5 0.9300 . ?
C3 C4 1.413(5) . ?
C3 H3A 0.9300 . ?
C12 C11 1.365(5) . ?
C12 H12 0.9300 . ?
C19 C20 1.367(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C9 C10 1.325(6) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C11 C10 1.407(6) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C25 C24 1.561(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
C16 N3 C17 132.6(3) . . ?
C16 N3 H3 113.7 . . ?
C17 N3 H3 113.7 . . ?
C15 N1 N2 116.3(3) . . ?
C16 N2 N1 118.7(3) . . ?
C16 N2 H2 120.7 . . ?
N1 N2 H2 120.7 . . ?
C21 O1 C23 118.0(3) . . ?
C14 C1 C2 124.6(3) . . ?
C14 C1 C6 118.7(3) . . ?
C2 C1 C6 116.6(3) . . ?
C13 C14 C1 120.6(3) . . ?
C13 C14 C15 116.8(3) . . ?
C1 C14 C15 122.5(3) . . ?
C22 C17 C18 120.4(3) . . ?
C22 C17 N3 115.3(3) . . ?
C18 C17 N3 124.2(3) . . ?
C21 C22 C17 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C14 C13 C12 124.0(3) . . ?
C14 C13 C8 119.5(3) . . ?
C12 C13 C8 116.5(3) . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 C1 119.8(3) . . ?
C5 C6 C1 118.7(4) . . ?
N3 C16 N2 114.5(3) . . ?
N3 C16 S1 126.3(3) . . ?
N2 C16 S1 119.2(3) . . ?
N1 C15 C14 122.0(3) . . ?
N1 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C3 C2 C1 122.7(3) . . ?
C3 C2 H2A 118.7 . . ?
C1 C2 H2A 118.7 . . ?
C7 C8 C9 121.7(3) . . ?
C7 C8 C13 118.7(3) . . ?
C9 C8 C13 119.5(4) . . ?
C19 C18 C17 118.1(4) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C6 C7 C8 122.5(3) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
O1 C21 C22 124.4(4) . . ?
O1 C21 C20 115.8(4) . . ?
C22 C21 C20 119.9(4) . . ?
C25 N4 C26 127.6(5) . . ?
C25 N4 C27 115.7(5) . . ?
C26 N4 C27 116.6(4) . . ?
C4 C5 C6 122.0(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C11 C12 C13 121.7(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C20 C19 C18 122.5(4) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 119.0(4) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C10 C9 C8 121.5(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
N4 C25 O2 123.8(6) . . ?
N4 C25 C24 114.4(5) . . ?
O2 C25 C24 121.7(5) . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C15 N1 N2 C16 174.4(3) . . . . ?
C2 C1 C14 C13 -171.8(3) . . . . ?
C6 C1 C14 C13 3.5(5) . . . . ?
C2 C1 C14 C15 9.2(5) . . . . ?
C6 C1 C14 C15 -175.4(3) . . . . ?
C16 N3 C17 C22 151.8(4) . . . . ?
C16 N3 C17 C18 -31.7(6) . . . . ?
C18 C17 C22 C21 -1.5(5) . . . . ?
N3 C17 C22 C21 175.1(3) . . . . ?
C1 C14 C13 C12 179.6(4) . . . . ?
C15 C14 C13 C12 -1.4(5) . . . . ?
C1 C14 C13 C8 -2.0(5) . . . . ?
C15 C14 C13 C8 177.0(3) . . . . ?
C14 C1 C6 C7 -2.2(5) . . . . ?
C2 C1 C6 C7 173.4(3) . . . . ?
C14 C1 C6 C5 179.5(3) . . . . ?
C2 C1 C6 C5 -4.8(5) . . . . ?
C17 N3 C16 N2 -174.7(3) . . . . ?
C17 N3 C16 S1 3.6(6) . . . . ?
N1 N2 C16 N3 0.2(5) . . . . ?
N1 N2 C16 S1 -178.3(2) . . . . ?
N2 N1 C15 C14 178.0(3) . . . . ?
C13 C14 C15 N1 -147.8(3) . . . . ?
C1 C14 C15 N1 31.3(5) . . . . ?
C14 C1 C2 C3 178.6(4) . . . . ?
C6 C1 C2 C3 3.2(5) . . . . ?
C14 C13 C8 C7 -0.8(5) . . . . ?
C12 C13 C8 C7 177.7(3) . . . . ?
C14 C13 C8 C9 -179.3(3) . . . . ?
C12 C13 C8 C9 -0.8(5) . . . . ?
C22 C17 C18 C19 1.1(5) . . . . ?
N3 C17 C18 C19 -175.2(3) . . . . ?
C5 C6 C7 C8 177.6(4) . . . . ?
C1 C6 C7 C8 -0.6(6) . . . . ?
C9 C8 C7 C6 -179.4(4) . . . . ?
C13 C8 C7 C6 2.2(6) . . . . ?
C23 O1 C21 C22 6.2(6) . . . . ?
C23 O1 C21 C20 -175.1(4) . . . . ?
C17 C22 C21 O1 179.5(3) . . . . ?
C17 C22 C21 C20 0.9(5) . . . . ?
C7 C6 C5 C4 -174.7(4) . . . . ?
C1 C6 C5 C4 3.6(6) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C14 C13 C12 C11 178.8(4) . . . . ?
C8 C13 C12 C11 0.4(6) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
O1 C21 C20 C19 -178.7(4) . . . . ?
C22 C21 C20 C19 0.0(6) . . . . ?
C7 C8 C9 C10 -177.0(4) . . . . ?
C13 C8 C9 C10 1.4(6) . . . . ?
C6 C5 C4 C3 -0.4(7) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C13 C12 C11 C10 -0.5(7) . . . . ?
C8 C9 C10 C11 -1.5(8) . . . . ?
C12 C11 C10 C9 1.1(8) . . . . ?
C26 N4 C25 O2 179.3(4) . . . . ?
C27 N4 C25 O2 -1.6(7) . . . . ?
C26 N4 C25 C24 -1.4(7) . . . . ?
C27 N4 C25 C24 177.7(4) . . . . ?

_refine_diff_density_max         0.688
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_23Cl_HATU
_database_code_depnum_ccdc_archive 'CCDC 2346248'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H15 Cl2 N3 S'
_chemical_formula_sum            'C22 H15 Cl2 N3 S'
_chemical_formula_weight         424.33
_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'
Cl Cl 0.1484 0.1585 '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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   3.968(2)
_cell_length_b                   19.460(11)
_cell_length_c                   25.084(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.79(2)
_cell_angle_gamma                90
_cell_volume                     1936.2(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5508
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      20.24
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5481
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1563 before and 0.0849 after correction.
The Ratio of minimum to maximum transmission is 0.7355.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1226
_diffrn_reflns_av_unetI/netI     0.1330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18584
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.325
_diffrn_ambient_temperature      297.00
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1805
_reflns_number_total             3411
_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.
;
_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-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+1.9827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.2131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), C7(H7), C12(H12), C2(H2A), C5(H5), C9(H9), C15(H15), C4(H4),
 C10(H10), C18(H18), C3(H3A), C11(H11), C20(H20), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.9102(4) 0.39752(8) 0.54036(6) 0.0490(5) Uani 1 1 d . . . . .
Cl1 Cl 0.9322(5) 0.21680(8) 0.38637(6) 0.0598(6) Uani 1 1 d . . . . .
Cl2 Cl 0.8981(6) 0.06634(9) 0.43235(7) 0.0793(7) Uani 1 1 d . . . . .
N1 N 0.6466(12) 0.4302(2) 0.39161(16) 0.0408(12) Uani 1 1 d . . . . .
N3 N 0.6708(12) 0.3245(2) 0.45582(16) 0.0433(13) Uani 1 1 d . . . . .
H3 H 0.601353 0.326440 0.423033 0.052 Uiso 1 1 calc R U . . .
N2 N 0.7427(13) 0.4397(2) 0.44439(17) 0.0463(14) Uani 1 1 d . . . . .
H2 H 0.788430 0.480298 0.455988 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2957(14) 0.5435(3) 0.2300(2) 0.0336(14) Uani 1 1 d . . . . .
C13 C 0.3937(14) 0.5424(3) 0.2847(2) 0.0331(14) Uani 1 1 d . . . . .
C1 C 0.6490(13) 0.4280(3) 0.2717(2) 0.0312(13) Uani 1 1 d . . . . .
C14 C 0.5672(14) 0.4835(3) 0.3057(2) 0.0331(14) Uani 1 1 d . . . . .
C7 C 0.3715(15) 0.4872(3) 0.1980(2) 0.0408(15) Uani 1 1 d . . . . .
H7 H 0.300231 0.487854 0.162300 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5494(14) 0.4299(3) 0.2171(2) 0.0367(14) Uani 1 1 d . . . . .
C17 C 0.6709(15) 0.2581(3) 0.4793(2) 0.0375(14) Uani 1 1 d . . . . .
C12 C 0.3071(15) 0.5998(3) 0.3161(2) 0.0428(15) Uani 1 1 d . . . . .
H12 H 0.364952 0.599900 0.352282 0.051 Uiso 1 1 calc R U . . .
C2 C 0.8500(15) 0.3696(3) 0.2886(2) 0.0405(15) Uani 1 1 d . . . . .
H2A H 0.927220 0.367133 0.323984 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6311(16) 0.3744(3) 0.1832(2) 0.0467(17) Uani 1 1 d . . . . .
H5 H 0.555241 0.375185 0.147708 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1188(15) 0.6018(3) 0.2092(3) 0.0489(16) Uani 1 1 d . . . . .
H9 H 0.051617 0.602680 0.173326 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6565(14) 0.4839(3) 0.3622(2) 0.0403(15) Uani 1 1 d . . . . .
H15 H 0.724248 0.525119 0.377877 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7655(14) 0.3854(3) 0.4781(2) 0.0362(14) Uani 1 1 d . . . . .
C4 C 0.8184(16) 0.3199(3) 0.2013(3) 0.0490(17) Uani 1 1 d . . . . .
H4 H 0.871783 0.284206 0.178428 0.059 Uiso 1 1 calc R U . . .
C10 C 0.0472(16) 0.6558(3) 0.2408(3) 0.0543(18) Uani 1 1 d . . . . .
H10 H -0.065481 0.693812 0.226499 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5519(16) 0.2457(3) 0.5301(2) 0.0501(17) Uani 1 1 d . . . . .
H18 H 0.474244 0.281963 0.550434 0.060 Uiso 1 1 calc R U . . .
C22 C 0.7859(15) 0.2020(3) 0.4489(2) 0.0407(15) Uani 1 1 d . . . . .
C3 C 0.9293(16) 0.3186(3) 0.2549(2) 0.0495(17) Uani 1 1 d . . . . .
H3A H 1.059587 0.281937 0.267448 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1409(16) 0.6548(3) 0.2945(3) 0.0555(18) Uani 1 1 d . . . . .
H11 H 0.089904 0.692139 0.315973 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7720(16) 0.1362(3) 0.4699(2) 0.0474(16) Uani 1 1 d . . . . .
C20 C 0.6568(17) 0.1249(3) 0.5200(2) 0.0565(18) Uani 1 1 d . . . . .
H20 H 0.651072 0.080555 0.533769 0.068 Uiso 1 1 calc R U . . .
C19 C 0.5486(17) 0.1799(3) 0.5503(2) 0.0579(19) Uani 1 1 d . . . . .
H19 H 0.473145 0.172200 0.584516 0.070 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
S1 C16 1.664(5) . ?
Cl1 C22 1.714(6) . ?
Cl2 C21 1.737(6) . ?
N1 N2 1.379(6) . ?
N1 C15 1.279(6) . ?
N3 H3 0.8600 . ?
N3 C17 1.420(7) . ?
N3 C16 1.358(6) . ?
N2 H2 0.8600 . ?
N2 C16 1.354(7) . ?
C8 C13 1.414(7) . ?
C8 C7 1.398(7) . ?
C8 C9 1.424(8) . ?
C13 C14 1.429(7) . ?
C13 C12 1.415(7) . ?
C1 C14 1.421(7) . ?
C1 C6 1.413(7) . ?
C1 C2 1.444(7) . ?
C14 C15 1.451(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.397(8) . ?
C6 C5 1.419(8) . ?
C17 C18 1.393(7) . ?
C17 C22 1.415(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.361(8) . ?
C2 H2A 0.9300 . ?
C2 C3 1.347(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.364(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.354(8) . ?
C15 H15 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.403(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(8) . ?
C22 C21 1.387(8) . ?
C3 H3A 0.9300 . ?
C11 H11 0.9300 . ?
C21 C20 1.369(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.387(8) . ?
C19 H19 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
C15 N1 N2 115.6(5) . . ?
C17 N3 H3 115.6 . . ?
C16 N3 H3 115.6 . . ?
C16 N3 C17 128.8(5) . . ?
N1 N2 H2 119.8 . . ?
C16 N2 N1 120.5(4) . . ?
C16 N2 H2 119.8 . . ?
C13 C8 C9 119.1(5) . . ?
C7 C8 C13 119.2(5) . . ?
C7 C8 C9 121.7(5) . . ?
C8 C13 C14 119.0(5) . . ?
C8 C13 C12 117.6(5) . . ?
C12 C13 C14 123.4(5) . . ?
C14 C1 C2 123.8(5) . . ?
C6 C1 C14 119.9(5) . . ?
C6 C1 C2 116.2(5) . . ?
C13 C14 C15 117.2(5) . . ?
C1 C14 C13 120.4(5) . . ?
C1 C14 C15 122.4(5) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 C8 122.9(5) . . ?
C6 C7 H7 118.5 . . ?
C1 C6 C5 119.9(6) . . ?
C7 C6 C1 118.5(5) . . ?
C7 C6 C5 121.5(5) . . ?
C18 C17 N3 122.8(5) . . ?
C18 C17 C22 118.8(5) . . ?
C22 C17 N3 118.3(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 C13 121.5(6) . . ?
C11 C12 H12 119.2 . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 C1 122.2(5) . . ?
C3 C2 H2A 118.9 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.2 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(6) . . ?
C10 C9 H9 119.6 . . ?
N1 C15 C14 123.3(5) . . ?
N1 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N3 C16 S1 126.4(4) . . ?
N2 C16 S1 119.4(4) . . ?
N2 C16 N3 114.2(5) . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.0(5) . . ?
C3 C4 H4 120.5 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(6) . . ?
C11 C10 H10 119.9 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C22 Cl1 119.2(4) . . ?
C21 C22 Cl1 121.4(4) . . ?
C21 C22 C17 119.3(5) . . ?
C2 C3 C4 121.1(6) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C12 C11 C10 120.6(6) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C22 C21 Cl2 120.1(5) . . ?
C20 C21 Cl2 118.9(5) . . ?
C20 C21 C22 121.1(6) . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.8(6) . . ?
C19 C20 H20 120.1 . . ?
C18 C19 C20 120.6(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?

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
Cl1 C22 C21 Cl2 -1.0(8) . . . . ?
Cl1 C22 C21 C20 179.6(5) . . . . ?
Cl2 C21 C20 C19 -178.7(5) . . . . ?
N1 N2 C16 S1 175.4(4) . . . . ?
N1 N2 C16 N3 -3.2(8) . . . . ?
N3 C17 C18 C19 178.0(5) . . . . ?
N3 C17 C22 Cl1 2.1(7) . . . . ?
N3 C17 C22 C21 -176.7(5) . . . . ?
N2 N1 C15 C14 179.4(5) . . . . ?
C8 C13 C14 C1 1.9(8) . . . . ?
C8 C13 C14 C15 -178.6(5) . . . . ?
C8 C13 C12 C11 -1.2(8) . . . . ?
C8 C7 C6 C1 1.9(8) . . . . ?
C8 C7 C6 C5 -178.1(5) . . . . ?
C8 C9 C10 C11 -1.0(9) . . . . ?
C13 C8 C7 C6 -1.8(8) . . . . ?
C13 C8 C9 C10 0.6(9) . . . . ?
C13 C14 C15 N1 142.9(6) . . . . ?
C13 C12 C11 C10 0.9(9) . . . . ?
C1 C14 C15 N1 -37.7(8) . . . . ?
C1 C6 C5 C4 -3.0(8) . . . . ?
C1 C2 C3 C4 -0.1(9) . . . . ?
C14 C13 C12 C11 -179.8(6) . . . . ?
C14 C1 C6 C7 0.0(8) . . . . ?
C14 C1 C6 C5 180.0(5) . . . . ?
C14 C1 C2 C3 -178.4(5) . . . . ?
C7 C8 C13 C14 -0.1(8) . . . . ?
C7 C8 C13 C12 -178.8(5) . . . . ?
C7 C8 C9 C10 179.9(6) . . . . ?
C7 C6 C5 C4 176.9(6) . . . . ?
C6 C1 C14 C13 -1.9(8) . . . . ?
C6 C1 C14 C15 178.7(5) . . . . ?
C6 C1 C2 C3 -2.2(8) . . . . ?
C6 C5 C4 C3 0.7(9) . . . . ?
C17 N3 C16 S1 0.1(9) . . . . ?
C17 N3 C16 N2 178.5(5) . . . . ?
C17 C18 C19 C20 -1.4(10) . . . . ?
C17 C22 C21 Cl2 177.7(5) . . . . ?
C17 C22 C21 C20 -1.6(10) . . . . ?
C12 C13 C14 C1 -179.4(5) . . . . ?
C12 C13 C14 C15 0.0(8) . . . . ?
C2 C1 C14 C13 174.1(5) . . . . ?
C2 C1 C14 C15 -5.2(8) . . . . ?
C2 C1 C6 C7 -176.3(5) . . . . ?
C2 C1 C6 C5 3.6(8) . . . . ?
C5 C4 C3 C2 0.9(9) . . . . ?
C9 C8 C13 C14 179.2(5) . . . . ?
C9 C8 C13 C12 0.5(8) . . . . ?
C9 C8 C7 C6 178.9(5) . . . . ?
C9 C10 C11 C12 0.2(10) . . . . ?
C15 N1 N2 C16 -175.1(5) . . . . ?
C16 N3 C17 C18 44.6(9) . . . . ?
C16 N3 C17 C22 -137.7(6) . . . . ?
C18 C17 C22 Cl1 179.9(5) . . . . ?
C18 C17 C22 C21 1.1(9) . . . . ?
C22 C17 C18 C19 0.4(9) . . . . ?
C22 C21 C20 C19 0.7(10) . . . . ?
C21 C20 C19 C18 0.8(10) . . . . ?

_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_34Cl_ZnATU
_database_code_depnum_ccdc_archive 'CCDC 2346254'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H30 Cl10 N6 S2 Zn'
_chemical_formula_weight         1150.75

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'
Cl Cl 0.1484 0.1585 '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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.961(6)
_cell_length_b                   17.276(4)
_cell_length_c                   14.020(3)
_cell_angle_alpha                90
_cell_angle_beta                 122.367(7)
_cell_angle_gamma                90
_cell_volume                     5106(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9574
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    1.126
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            17185
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_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             4481
_reflns_number_gt                3545
_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-2019/1 (Sheldrick, 2019)'
_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)+(0.1447P)²+11.8763P] 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         4481
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2322
_refine_ls_wR_factor_gt          0.2210
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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 0.500000 0.86679(4) 0.250000 0.0401(3) Uani 1 2 d S T P . .
S1 S 0.52556(6) 0.91459(8) 0.41965(11) 0.0546(4) Uani 1 1 d . . . . .
Cl2 Cl 0.25032(8) 0.86115(10) 0.59359(15) 0.0784(5) Uani 1 1 d . . . . .
Cl1 Cl 0.37945(9) 0.94554(13) 0.76330(15) 0.0950(7) Uani 1 1 d . . . . .
N2 N 0.41775(18) 0.8257(2) 0.3337(3) 0.0433(9) Uani 1 1 d . . . . .
N1 N 0.42833(18) 0.8106(2) 0.2481(3) 0.0420(9) Uani 1 1 d . . . . .
Cl3 Cl 0.50829(18) 0.6381(4) 0.4574(5) 0.245(3) Uani 1 1 d . . . . .
C16 C 0.4589(2) 0.8733(3) 0.4105(4) 0.0436(11) Uani 1 1 d . . . . .
C20 C 0.3091(3) 0.8689(3) 0.5640(5) 0.0525(12) Uani 1 1 d . . . . .
C21 C 0.3006(2) 0.8385(3) 0.4666(4) 0.0559(13) Uani 1 1 d . . . . .
H21 H 0.262983 0.812946 0.416578 0.067 Uiso 1 1 calc R U . . .
N3 N 0.4517(2) 0.8949(3) 0.4951(4) 0.0573(11) Uani 1 1 d . . . . .
H3 H 0.483032 0.921055 0.547442 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4019(2) 0.8825(3) 0.5136(4) 0.0478(11) Uani 1 1 d . . . . .
C13 C 0.2825(2) 0.7729(4) 0.1465(4) 0.0574(14) Uani 1 1 d . . . . .
C22 C 0.3460(2) 0.8448(3) 0.4410(4) 0.0512(12) Uani 1 1 d . . . . .
H22 H 0.339078 0.823506 0.374337 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3327(2) 0.7286(3) 0.1590(4) 0.0532(13) Uani 1 1 d . . . . .
C15 C 0.3878(2) 0.7659(3) 0.1684(4) 0.0489(11) Uani 1 1 d . . . . .
H15 H 0.394403 0.756386 0.110163 0.059 Uiso 1 1 calc R U . . .
Cl4 Cl 0.4059(3) 0.5899(4) 0.4663(6) 0.287(4) Uani 1 1 d . . . . .
C18 C 0.4110(3) 0.9131(3) 0.6126(4) 0.0581(14) Uani 1 1 d . . . . .
H18 H 0.448636 0.938879 0.662355 0.070 Uiso 1 1 calc R U . . .
C19 C 0.3654(3) 0.9059(3) 0.6386(4) 0.0546(13) Uani 1 1 d . . . . .
C9 C 0.1788(3) 0.7795(7) 0.1274(6) 0.097(3) Uani 1 1 d . . . . .
H9 H 0.144193 0.755525 0.123132 0.116 Uiso 1 1 calc R U . . .
C12 C 0.2807(3) 0.8538(4) 0.1397(5) 0.0677(16) Uani 1 1 d . . . . .
H12 H 0.313807 0.880339 0.142027 0.081 Uiso 1 1 calc R U . . .
C8 C 0.2285(3) 0.7337(5) 0.1369(4) 0.0743(19) Uani 1 1 d . . . . .
C11 C 0.2305(3) 0.8945(5) 0.1296(6) 0.090(2) Uani 1 1 d . . . . .
H11 H 0.230226 0.948244 0.126076 0.108 Uiso 1 1 calc R U . . .
C6 C 0.2757(4) 0.6099(4) 0.1477(6) 0.084(2) Uani 1 1 d . . . . .
C1 C 0.3309(3) 0.6475(3) 0.1594(5) 0.0640(15) Uani 1 1 d . . . . .
Cl5 Cl 0.4968(6) 0.7017(5) 0.6212(7) 0.450(8) Uani 1 1 d . . . . .
C7 C 0.2273(4) 0.6547(5) 0.1368(6) 0.088(2) Uani 1 1 d . . . . .
H7 H 0.192048 0.630117 0.128916 0.105 Uiso 1 1 calc R U . . .
C10 C 0.1809(4) 0.8565(7) 0.1246(7) 0.105(3) Uani 1 1 d . . . . .
H10 H 0.147865 0.885244 0.119088 0.126 Uiso 1 1 calc R U . . .
C2 C 0.3803(4) 0.6021(4) 0.1716(6) 0.0822(19) Uani 1 1 d . . . . .
H2 H 0.415879 0.625840 0.179428 0.099 Uiso 1 1 calc R U . . .
C5 C 0.2761(6) 0.5275(6) 0.1497(7) 0.117(4) Uani 1 1 d . . . . .
H5 H 0.241300 0.501385 0.141526 0.141 Uiso 1 1 calc R U . . .
C3 C 0.3773(6) 0.5223(5) 0.1724(8) 0.120(3) Uani 1 1 d . . . . .
H3A H 0.410443 0.492949 0.179265 0.144 Uiso 1 1 calc R U . . .
C4 C 0.3259(6) 0.4859(5) 0.1631(9) 0.121(3) Uani 1 1 d . . . . .
H4 H 0.325077 0.432132 0.165958 0.146 Uiso 1 1 calc R U . . .
C23 C 0.4559(6) 0.6615(8) 0.4889(11) 0.160(5) Uani 1 1 d . . . . .
H23 H 0.430227 0.703182 0.436997 0.192 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 N1 2.023(4) . ?
Zn1 N1 2.023(4) 2_655 ?
Zn1 S1 2.2630(13) . ?
Zn1 S1 2.2630(13) 2_655 ?
S1 C16 1.750(5) . ?
Cl2 C20 1.729(5) . ?
Cl1 C19 1.730(5) . ?
N2 C16 1.306(6) . ?
N2 N1 1.385(5) . ?
N1 C15 1.287(6) . ?
Cl3 C23 1.639(13) . ?
C16 N3 1.344(6) . ?
C20 C21 1.371(7) . ?
C20 C19 1.379(8) . ?
C21 C22 1.362(7) . ?
C21 H21 0.9300 . ?
N3 C17 1.416(6) . ?
N3 H3 0.8600 . ?
C17 C22 1.374(7) . ?
C17 C18 1.386(7) . ?
C13 C14 1.396(8) . ?
C13 C12 1.400(9) . ?
C13 C8 1.450(7) . ?
C22 H22 0.9300 . ?
C14 C1 1.401(8) . ?
C14 C15 1.461(7) . ?
C15 H15 0.9300 . ?
Cl4 C23 1.662(14) . ?
C18 C19 1.375(7) . ?
C18 H18 0.9300 . ?
C9 C10 1.333(12) . ?
C9 C8 1.418(11) . ?
C9 H9 0.9300 . ?
C12 C11 1.377(10) . ?
C12 H12 0.9300 . ?
C8 C7 1.364(11) . ?
C11 C10 1.368(12) . ?
C11 H11 0.9300 . ?
C6 C7 1.371(11) . ?
C6 C5 1.423(12) . ?
C6 C1 1.453(9) . ?
C1 C2 1.393(10) . ?
Cl5 C23 1.714(17) . ?
C7 H7 0.9300 . ?
C10 H10 0.9300 . ?
C2 C3 1.381(10) . ?
C2 H2 0.9300 . ?
C5 C4 1.359(14) . ?
C5 H5 0.9300 . ?
C3 C4 1.371(13) . ?
C3 H3A 0.9300 . ?
C4 H4 0.9300 . ?
C23 H23 0.9800 . ?

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
N1 Zn1 N1 122.6(2) . 2_655 ?
N1 Zn1 S1 86.49(11) . . ?
N1 Zn1 S1 114.30(11) 2_655 . ?
N1 Zn1 S1 114.30(11) . 2_655 ?
N1 Zn1 S1 86.49(10) 2_655 2_655 ?
S1 Zn1 S1 137.19(8) . 2_655 ?
C16 S1 Zn1 92.99(16) . . ?
C16 N2 N1 113.7(4) . . ?
C15 N1 N2 116.1(4) . . ?
C15 N1 Zn1 125.3(3) . . ?
N2 N1 Zn1 118.4(3) . . ?
N2 C16 N3 118.9(4) . . ?
N2 C16 S1 127.9(4) . . ?
N3 C16 S1 113.2(3) . . ?
C21 C20 C19 118.9(5) . . ?
C21 C20 Cl2 120.8(4) . . ?
C19 C20 Cl2 120.3(4) . . ?
C22 C21 C20 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C16 N3 C17 131.7(4) . . ?
C16 N3 H3 114.2 . . ?
C17 N3 H3 114.2 . . ?
C22 C17 C18 118.7(5) . . ?
C22 C17 N3 125.4(4) . . ?
C18 C17 N3 115.9(4) . . ?
C14 C13 C12 123.4(5) . . ?
C14 C13 C8 118.8(6) . . ?
C12 C13 C8 117.7(6) . . ?
C21 C22 C17 120.0(5) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C13 C14 C1 121.4(5) . . ?
C13 C14 C15 120.4(5) . . ?
C1 C14 C15 118.2(5) . . ?
N1 C15 C14 127.4(4) . . ?
N1 C15 H15 116.3 . . ?
C14 C15 H15 116.3 . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 Cl1 118.8(4) . . ?
C20 C19 Cl1 121.5(4) . . ?
C10 C9 C8 120.9(7) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C12 C13 120.8(7) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C7 C8 C9 122.8(7) . . ?
C7 C8 C13 119.1(7) . . ?
C9 C8 C13 118.2(7) . . ?
C10 C11 C12 120.6(8) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C6 C5 124.4(8) . . ?
C7 C6 C1 119.0(7) . . ?
C5 C6 C1 116.7(9) . . ?
C2 C1 C14 122.4(6) . . ?
C2 C1 C6 119.1(6) . . ?
C14 C1 C6 118.5(7) . . ?
C8 C7 C6 123.2(6) . . ?
C8 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C9 C10 C11 121.8(8) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C3 C2 C1 121.0(8) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C5 C6 121.9(9) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C4 C3 C2 120.6(10) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 120.7(9) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
Cl3 C23 Cl4 113.0(10) . . ?
Cl3 C23 Cl5 107.0(9) . . ?
Cl4 C23 Cl5 117.4(8) . . ?
Cl3 C23 H23 106.2 . . ?
Cl4 C23 H23 106.2 . . ?
Cl5 C23 H23 106.2 . . ?

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
C16 N2 N1 C15 -177.9(4) . . . . ?
C16 N2 N1 Zn1 -3.3(5) . . . . ?
N1 N2 C16 N3 177.0(4) . . . . ?
N1 N2 C16 S1 -3.2(6) . . . . ?
Zn1 S1 C16 N2 6.6(5) . . . . ?
Zn1 S1 C16 N3 -173.6(4) . . . . ?
C19 C20 C21 C22 -0.9(8) . . . . ?
Cl2 C20 C21 C22 179.2(5) . . . . ?
N2 C16 N3 C17 -8.0(9) . . . . ?
S1 C16 N3 C17 172.1(5) . . . . ?
C16 N3 C17 C22 -2.2(10) . . . . ?
C16 N3 C17 C18 179.3(6) . . . . ?
C20 C21 C22 C17 -0.2(9) . . . . ?
C18 C17 C22 C21 0.5(8) . . . . ?
N3 C17 C22 C21 -178.0(5) . . . . ?
C12 C13 C14 C1 -176.5(5) . . . . ?
C8 C13 C14 C1 1.8(7) . . . . ?
C12 C13 C14 C15 1.4(7) . . . . ?
C8 C13 C14 C15 179.7(4) . . . . ?
N2 N1 C15 C14 -1.1(7) . . . . ?
Zn1 N1 C15 C14 -175.2(4) . . . . ?
C13 C14 C15 N1 64.7(7) . . . . ?
C1 C14 C15 N1 -117.3(6) . . . . ?
C22 C17 C18 C19 0.2(8) . . . . ?
N3 C17 C18 C19 178.8(5) . . . . ?
C17 C18 C19 C20 -1.2(9) . . . . ?
C17 C18 C19 Cl1 -179.8(4) . . . . ?
C21 C20 C19 C18 1.6(8) . . . . ?
Cl2 C20 C19 C18 -178.6(5) . . . . ?
C21 C20 C19 Cl1 -179.9(4) . . . . ?
Cl2 C20 C19 Cl1 0.0(7) . . . . ?
C14 C13 C12 C11 -178.7(5) . . . . ?
C8 C13 C12 C11 3.0(8) . . . . ?
C10 C9 C8 C7 -178.0(7) . . . . ?
C10 C9 C8 C13 1.6(10) . . . . ?
C14 C13 C8 C7 -2.1(8) . . . . ?
C12 C13 C8 C7 176.3(5) . . . . ?
C14 C13 C8 C9 178.2(5) . . . . ?
C12 C13 C8 C9 -3.3(7) . . . . ?
C13 C12 C11 C10 -0.8(10) . . . . ?
C13 C14 C1 C2 179.9(5) . . . . ?
C15 C14 C1 C2 1.9(8) . . . . ?
C13 C14 C1 C6 -0.8(8) . . . . ?
C15 C14 C1 C6 -178.7(5) . . . . ?
C7 C6 C1 C2 179.4(6) . . . . ?
C5 C6 C1 C2 0.0(9) . . . . ?
C7 C6 C1 C14 0.0(9) . . . . ?
C5 C6 C1 C14 -179.4(6) . . . . ?
C9 C8 C7 C6 -178.9(6) . . . . ?
C13 C8 C7 C6 1.4(9) . . . . ?
C5 C6 C7 C8 179.0(7) . . . . ?
C1 C6 C7 C8 -0.4(10) . . . . ?
C8 C9 C10 C11 0.6(12) . . . . ?
C12 C11 C10 C9 -1.1(12) . . . . ?
C14 C1 C2 C3 179.6(7) . . . . ?
C6 C1 C2 C3 0.3(10) . . . . ?
C7 C6 C5 C4 -178.6(8) . . . . ?
C1 C6 C5 C4 0.8(12) . . . . ?
C1 C2 C3 C4 -1.2(13) . . . . ?
C6 C5 C4 C3 -1.7(15) . . . . ?
C2 C3 C4 C5 1.9(16) . . . . ?

_refine_diff_density_max         1.093
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.153



####################################################################### 
# 
# 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_3OCH3_ZnATU
_database_code_depnum_ccdc_archive 'CCDC 2346245'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H50 N8 O4 S2 Zn'
_chemical_formula_weight         980.49

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.105(3)
_cell_length_b                   9.3163(10)
_cell_length_c                   19.108(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.737(3)
_cell_angle_gamma                90
_cell_volume                     4855.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.98

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.32
_exptl_absorpt_coefficient_mu    0.646
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            53670
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.156
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4283
_reflns_number_gt                3260
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0594P)²+9.9481P] 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         4283
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_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 0.500000 0.82026(6) 0.750000 0.0491(2) Uani 1 2 d S T P . .
S1 S 0.42736(3) 0.88309(10) 0.74148(6) 0.0545(3) Uani 1 1 d . . . . .
N2 N 0.41164(10) 0.6672(3) 0.63200(18) 0.0490(7) Uani 1 1 d . . . . .
N1 N 0.45969(10) 0.6945(3) 0.65251(17) 0.0479(7) Uani 1 1 d . . . . .
N3 N 0.34911(10) 0.7278(3) 0.65799(18) 0.0515(7) Uani 1 1 d . . . . .
H3 H 0.341136 0.778806 0.687489 0.062 Uiso 1 1 calc R U . . .
O2 O 0.30286(14) -0.0800(4) 0.7269(2) 0.0942(11) Uani 1 1 d . . . . .
O1 O 0.17834(11) 0.6084(4) 0.5241(2) 0.0945(11) Uani 1 1 d . . . . .
C16 C 0.39570(12) 0.7479(4) 0.6713(2) 0.0442(8) Uani 1 1 d . . . . .
C14 C 0.45013(12) 0.5502(4) 0.5366(2) 0.0508(9) Uani 1 1 d . . . . .
C17 C 0.31150(13) 0.6363(4) 0.6034(2) 0.0508(8) Uani 1 1 d . . . . .
C15 C 0.47609(13) 0.6398(4) 0.6083(2) 0.0533(9) Uani 1 1 d . . . . .
H15 H 0.508735 0.659592 0.623627 0.064 Uiso 1 1 calc R U . . .
C22 C 0.26460(13) 0.6661(4) 0.5917(2) 0.0548(9) Uani 1 1 d . . . . .
H22 H 0.259896 0.741322 0.619250 0.066 Uiso 1 1 calc R U . . .
C13 C 0.44291(14) 0.6059(5) 0.4632(2) 0.0579(10) Uani 1 1 d . . . . .
N4 N 0.27463(17) 0.1472(5) 0.7019(3) 0.0877(12) Uani 1 1 d . . . . .
C1 C 0.43629(13) 0.4083(4) 0.5419(2) 0.0565(9) Uani 1 1 d . . . . .
C21 C 0.22531(15) 0.5851(5) 0.5396(3) 0.0663(11) Uani 1 1 d . . . . .
C8 C 0.42053(15) 0.5181(6) 0.3934(2) 0.0718(13) Uani 1 1 d . . . . .
C6 C 0.41473(15) 0.3212(5) 0.4721(3) 0.0710(12) Uani 1 1 d . . . . .
C7 C 0.40691(16) 0.3787(6) 0.4001(3) 0.0782(14) Uani 1 1 d . . . . .
H7 H 0.391967 0.321996 0.354552 0.094 Uiso 1 1 calc R U . . .
C18 C 0.31871(16) 0.5220(5) 0.5637(3) 0.0716(12) Uani 1 1 d . . . . .
H18 H 0.349906 0.498887 0.572043 0.086 Uiso 1 1 calc R U . . .
C2 C 0.44531(17) 0.3450(5) 0.6159(3) 0.0711(12) Uani 1 1 d . . . . .
H2 H 0.459584 0.399713 0.662312 0.085 Uiso 1 1 calc R U . . .
C20 C 0.23181(17) 0.4739(5) 0.4983(3) 0.0823(14) Uani 1 1 d . . . . .
H20 H 0.205118 0.420285 0.462081 0.099 Uiso 1 1 calc R U . . .
C12 C 0.45651(16) 0.7492(5) 0.4561(3) 0.0743(12) Uani 1 1 d . . . . .
H12 H 0.470807 0.808579 0.500703 0.089 Uiso 1 1 calc R U . . .
C26 C 0.3079(2) 0.0459(6) 0.7192(3) 0.0878(14) Uani 1 1 d . . . . .
H26 H 0.338313 0.074803 0.726034 0.105 Uiso 1 1 calc R U . . .
C19 C 0.27799(19) 0.4431(6) 0.5112(3) 0.0883(15) Uani 1 1 d . . . . .
H19 H 0.282314 0.366735 0.483861 0.106 Uiso 1 1 calc R U . . .
C3 C 0.4333(2) 0.2065(6) 0.6192(4) 0.0940(16) Uani 1 1 d . . . . .
H3A H 0.439848 0.166745 0.667984 0.113 Uiso 1 1 calc R U . . .
C5 C 0.4023(2) 0.1752(6) 0.4793(4) 0.0941(17) Uani 1 1 d . . . . .
H5 H 0.387952 0.116851 0.434250 0.113 Uiso 1 1 calc R U . . .
C23 C 0.17017(18) 0.7120(7) 0.5701(4) 0.0987(17) Uani 1 1 d . . . . .
H23A H 0.135814 0.716168 0.553953 0.148 Uiso 1 1 calc R U . . .
H23B H 0.180990 0.804204 0.562280 0.148 Uiso 1 1 calc R U . . .
H23C H 0.188155 0.686342 0.625544 0.148 Uiso 1 1 calc R U . . .
C10 C 0.4263(3) 0.7085(10) 0.3152(4) 0.116(2) Uani 1 1 d . . . . .
H10 H 0.420963 0.743642 0.266153 0.140 Uiso 1 1 calc R U . . .
C9 C 0.4131(2) 0.5754(9) 0.3201(3) 0.1017(19) Uani 1 1 d . . . . .
H9 H 0.398635 0.518689 0.274449 0.122 Uiso 1 1 calc R U . . .
C11 C 0.4484(2) 0.7987(7) 0.3837(4) 0.1013(19) Uani 1 1 d . . . . .
H11 H 0.457457 0.891931 0.378945 0.122 Uiso 1 1 calc R U . . .
C4 C 0.4113(2) 0.1227(6) 0.5502(5) 0.110(2) Uani 1 1 d . . . . .
H4 H 0.402664 0.028393 0.553566 0.131 Uiso 1 1 calc R U . . .
C24 C 0.2265(2) 0.1136(8) 0.6895(5) 0.129(2) Uani 1 1 d . . . . .
H24A H 0.216248 0.022940 0.662567 0.194 Uiso 1 1 calc R U . . .
H24B H 0.204013 0.187099 0.657473 0.194 Uiso 1 1 calc R U . . .
H24C H 0.227066 0.108168 0.740069 0.194 Uiso 1 1 calc R U . . .
C25 C 0.2848(3) 0.2961(7) 0.6937(6) 0.162(3) Uani 1 1 d . . . . .
H25A H 0.287699 0.349673 0.738766 0.243 Uiso 1 1 calc R U . . .
H25B H 0.258426 0.334805 0.645623 0.243 Uiso 1 1 calc R U . . .
H25C H 0.314837 0.302703 0.691406 0.243 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 N1 2.042(3) . ?
Zn1 N1 2.042(3) 2_656 ?
Zn1 S1 2.2629(9) 2_656 ?
Zn1 S1 2.2629(9) . ?
S1 C16 1.756(3) . ?
N2 C16 1.316(4) . ?
N2 N1 1.374(4) . ?
N1 C15 1.284(4) . ?
N3 C16 1.359(4) . ?
N3 C17 1.418(5) . ?
N3 H3 0.8600 . ?
O2 C26 1.202(6) . ?
O1 C21 1.361(5) . ?
O1 C23 1.410(6) . ?
C14 C1 1.408(5) . ?
C14 C13 1.408(5) . ?
C14 C15 1.470(5) . ?
C17 C18 1.386(5) . ?
C17 C22 1.393(5) . ?
C15 H15 0.9300 . ?
C22 C21 1.372(5) . ?
C22 H22 0.9300 . ?
C13 C12 1.427(6) . ?
C13 C8 1.429(6) . ?
N4 C26 1.320(6) . ?
N4 C24 1.433(7) . ?
N4 C25 1.448(7) . ?
C1 C6 1.424(6) . ?
C1 C2 1.429(6) . ?
C21 C20 1.376(6) . ?
C8 C7 1.391(7) . ?
C8 C9 1.409(7) . ?
C6 C7 1.385(7) . ?
C6 C5 1.438(7) . ?
C7 H7 0.9300 . ?
C18 C19 1.389(6) . ?
C18 H18 0.9300 . ?
C2 C3 1.353(6) . ?
C2 H2 0.9300 . ?
C20 C19 1.366(6) . ?
C20 H20 0.9300 . ?
C12 C11 1.363(7) . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
C19 H19 0.9300 . ?
C3 C4 1.397(8) . ?
C3 H3A 0.9300 . ?
C5 C4 1.338(8) . ?
C5 H5 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C10 C9 1.323(9) . ?
C10 C11 1.424(9) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
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
N1 Zn1 N1 109.95(16) . 2_656 ?
N1 Zn1 S1 111.60(8) . 2_656 ?
N1 Zn1 S1 85.92(8) 2_656 2_656 ?
N1 Zn1 S1 85.92(8) . . ?
N1 Zn1 S1 111.59(8) 2_656 . ?
S1 Zn1 S1 150.02(6) 2_656 . ?
C16 S1 Zn1 92.48(11) . . ?
C16 N2 N1 112.8(3) . . ?
C15 N1 N2 117.4(3) . . ?
C15 N1 Zn1 124.3(2) . . ?
N2 N1 Zn1 118.2(2) . . ?
C16 N3 C17 130.5(3) . . ?
C16 N3 H3 114.8 . . ?
C17 N3 H3 114.8 . . ?
C21 O1 C23 118.0(4) . . ?
N2 C16 N3 118.3(3) . . ?
N2 C16 S1 128.2(3) . . ?
N3 C16 S1 113.4(2) . . ?
C1 C14 C13 120.6(4) . . ?
C1 C14 C15 121.1(3) . . ?
C13 C14 C15 118.1(4) . . ?
C18 C17 C22 119.8(3) . . ?
C18 C17 N3 124.8(3) . . ?
C22 C17 N3 115.3(3) . . ?
N1 C15 C14 128.6(3) . . ?
N1 C15 H15 115.7 . . ?
C14 C15 H15 115.7 . . ?
C21 C22 C17 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C14 C13 C12 121.8(4) . . ?
C14 C13 C8 119.5(4) . . ?
C12 C13 C8 118.7(4) . . ?
C26 N4 C24 121.1(5) . . ?
C26 N4 C25 121.8(6) . . ?
C24 N4 C25 117.1(6) . . ?
C14 C1 C6 119.4(4) . . ?
C14 C1 C2 122.5(4) . . ?
C6 C1 C2 118.1(4) . . ?
O1 C21 C22 124.0(4) . . ?
O1 C21 C20 115.7(4) . . ?
C22 C21 C20 120.3(4) . . ?
C7 C8 C9 122.2(5) . . ?
C7 C8 C13 118.7(4) . . ?
C9 C8 C13 119.0(5) . . ?
C7 C6 C1 119.2(4) . . ?
C7 C6 C5 122.2(5) . . ?
C1 C6 C5 118.5(5) . . ?
C6 C7 C8 122.5(4) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C17 C18 C19 118.1(4) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C19 C20 C21 119.1(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
O2 C26 N4 126.5(5) . . ?
O2 C26 H26 116.7 . . ?
N4 C26 H26 116.7 . . ?
C20 C19 C18 122.3(4) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C10 C11 121.2(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C9 C8 121.1(6) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 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
C16 N2 N1 C15 -168.3(3) . . . . ?
C16 N2 N1 Zn1 11.1(4) . . . . ?
N1 N2 C16 N3 -178.0(3) . . . . ?
N1 N2 C16 S1 1.8(5) . . . . ?
C17 N3 C16 N2 -4.2(6) . . . . ?
C17 N3 C16 S1 176.0(3) . . . . ?
Zn1 S1 C16 N2 -11.1(3) . . . . ?
Zn1 S1 C16 N3 168.7(2) . . . . ?
C16 N3 C17 C18 15.9(6) . . . . ?
C16 N3 C17 C22 -165.3(4) . . . . ?
N2 N1 C15 C14 0.3(6) . . . . ?
Zn1 N1 C15 C14 -179.0(3) . . . . ?
C1 C14 C15 N1 -69.9(5) . . . . ?
C13 C14 C15 N1 115.0(4) . . . . ?
C18 C17 C22 C21 -1.6(6) . . . . ?
N3 C17 C22 C21 179.5(4) . . . . ?
C1 C14 C13 C12 179.9(3) . . . . ?
C15 C14 C13 C12 -5.0(5) . . . . ?
C1 C14 C13 C8 1.1(5) . . . . ?
C15 C14 C13 C8 176.1(3) . . . . ?
C13 C14 C1 C6 -0.1(5) . . . . ?
C15 C14 C1 C6 -175.0(3) . . . . ?
C13 C14 C1 C2 176.6(4) . . . . ?
C15 C14 C1 C2 1.7(5) . . . . ?
C23 O1 C21 C22 -6.9(7) . . . . ?
C23 O1 C21 C20 174.2(5) . . . . ?
C17 C22 C21 O1 -179.1(4) . . . . ?
C17 C22 C21 C20 -0.2(7) . . . . ?
C14 C13 C8 C7 -0.7(5) . . . . ?
C12 C13 C8 C7 -179.5(4) . . . . ?
C14 C13 C8 C9 179.4(4) . . . . ?
C12 C13 C8 C9 0.6(6) . . . . ?
C14 C1 C6 C7 -1.3(6) . . . . ?
C2 C1 C6 C7 -178.2(4) . . . . ?
C14 C1 C6 C5 178.0(4) . . . . ?
C2 C1 C6 C5 1.1(6) . . . . ?
C1 C6 C7 C8 1.8(6) . . . . ?
C5 C6 C7 C8 -177.5(4) . . . . ?
C9 C8 C7 C6 179.1(4) . . . . ?
C13 C8 C7 C6 -0.8(6) . . . . ?
C22 C17 C18 C19 1.9(7) . . . . ?
N3 C17 C18 C19 -179.3(4) . . . . ?
C14 C1 C2 C3 -177.2(4) . . . . ?
C6 C1 C2 C3 -0.5(6) . . . . ?
O1 C21 C20 C19 -179.5(5) . . . . ?
C22 C21 C20 C19 1.5(8) . . . . ?
C14 C13 C12 C11 -179.5(4) . . . . ?
C8 C13 C12 C11 -0.7(6) . . . . ?
C24 N4 C26 O2 -0.6(9) . . . . ?
C25 N4 C26 O2 -179.8(7) . . . . ?
C21 C20 C19 C18 -1.1(9) . . . . ?
C17 C18 C19 C20 -0.6(8) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C7 C6 C5 C4 178.7(5) . . . . ?
C1 C6 C5 C4 -0.5(8) . . . . ?
C11 C10 C9 C8 0.0(10) . . . . ?
C7 C8 C9 C10 179.9(5) . . . . ?
C13 C8 C9 C10 -0.2(8) . . . . ?
C13 C12 C11 C10 0.4(7) . . . . ?
C9 C10 C11 C12 0.0(9) . . . . ?
C6 C5 C4 C3 -0.8(10) . . . . ?
C2 C3 C4 C5 1.5(10) . . . . ?

_refine_diff_density_max         0.503
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_23Cl_ZnATUP1
_database_code_depnum_ccdc_archive 'CCDC 2387524'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2024-07-02
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H28 Cl4 N6 S2 Zn, C H Cl3, 1.2[CHCl3]'
_chemical_formula_sum            'C46.20 H30.20 Cl10.60 N6 S2 Zn'
_chemical_formula_weight         1174.62
_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'
Cl Cl 0.1484 0.1585 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.909(5)
_cell_length_b                   15.867(9)
_cell_length_c                   18.059(10)
_cell_angle_alpha                105.037(19)
_cell_angle_beta                 97.95(2)
_cell_angle_gamma                103.998(19)
_cell_volume                     2599(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9307
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1183
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25058
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.793
_diffrn_reflns_theta_max         24.793
_diffrn_reflns_theta_min         1.195
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5580
_reflns_number_total             8862
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0734
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1445P)²+0.5323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2425
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C45(H45)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N3(H3), C37(H37), C15(H15), C18(H18), C40(H40), C34(H34), C12(H12),
 C20(H20), C31(H31), C24(H24), C33(H33), C29(H29), C42(H42), C7(H7), C32(H32),
 C41(H41), C19(H19), C27(H27), C2(H2), C10(H10), C5(H5), C25(H25), C11(H11),
 C26(H26), C9(H9), C3(H3A), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_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 0.68656(6) 0.62477(4) 0.07296(3) 0.0515(2) Uani 1 1 d . . . . .
S2 S 0.67760(15) 0.47560(9) 0.05587(8) 0.0541(4) Uani 1 1 d . . . . .
S1 S 0.66310(16) 0.72601(10) 0.00707(9) 0.0651(5) Uani 1 1 d . . . . .
Cl1 Cl 0.73886(17) 1.05629(11) 0.05425(11) 0.0824(5) Uani 1 1 d . . . . .
Cl3 Cl 0.6727(2) 0.24216(14) 0.19047(12) 0.1059(7) Uani 1 1 d . . . . .
Cl4 Cl 0.5309(3) 0.16748(14) 0.31452(12) 0.1133(8) Uani 1 1 d . . . . .
Cl2 Cl 0.9929(2) 1.23814(11) 0.10666(16) 0.1160(8) Uani 1 1 d . . . . .
N4 N 0.5642(4) 0.6129(3) 0.1544(2) 0.0456(10) Uani 1 1 d . . . . .
N5 N 0.5447(4) 0.5335(3) 0.1769(2) 0.0484(10) Uani 1 1 d . . . . .
N6 N 0.5807(4) 0.3914(3) 0.1537(2) 0.0499(10) Uani 1 1 d . . . . .
H6 H 0.620799 0.354661 0.127752 0.060 Uiso 1 1 calc R U . . .
N2 N 0.9103(4) 0.8032(3) 0.1244(3) 0.0516(11) Uani 1 1 d . . . . .
N1 N 0.8837(4) 0.7171(3) 0.1343(2) 0.0514(11) Uani 1 1 d . . . . .
N3 N 0.8283(5) 0.8934(3) 0.0568(3) 0.0597(12) Uani 1 1 d . . . . .
H3 H 0.756212 0.897517 0.026925 0.072 Uiso 1 1 calc R U . . .
C38 C 0.5931(5) 0.4712(3) 0.1345(3) 0.0435(12) Uani 1 1 d . . . . .
C16 C 0.8141(5) 0.8099(3) 0.0688(3) 0.0492(13) Uani 1 1 d . . . . .
C17 C 0.9439(6) 0.9731(3) 0.0864(3) 0.0512(13) Uani 1 1 d . . . . .
C39 C 0.5124(6) 0.3611(3) 0.2092(3) 0.0508(13) Uani 1 1 d . . . . .
C37 C 0.5048(6) 0.6708(4) 0.1900(3) 0.0566(14) Uani 1 1 d . . . . .
H37 H 0.518098 0.725437 0.178024 0.068 Uiso 1 1 calc R U . . .
C36 C 0.4165(6) 0.6574(4) 0.2488(3) 0.0536(14) Uani 1 1 d . . . . .
Cl6 Cl 1.1034(5) 0.0690(5) 0.3592(4) 0.328(3) Uani 1 1 d . . . . .
C23 C 0.4756(7) 0.7103(4) 0.3282(4) 0.0655(16) Uani 1 1 d . . . . .
C22 C 0.9128(6) 1.0550(4) 0.0850(3) 0.0604(15) Uani 1 1 d . . . . .
C14 C 1.1176(6) 0.7754(4) 0.2279(4) 0.0668(17) Uani 1 1 d . . . . .
C35 C 0.2823(6) 0.5940(4) 0.2255(4) 0.0600(15) Uani 1 1 d . . . . .
C44 C 0.5485(6) 0.2893(4) 0.2314(3) 0.0595(14) Uani 1 1 d . . . . .
C13 C 1.2225(6) 0.8049(4) 0.1885(5) 0.0742(19) Uani 1 1 d . . . . .
C15 C 0.9811(6) 0.7058(4) 0.1839(3) 0.0595(15) Uani 1 1 d . . . . .
H15 H 0.963791 0.649263 0.192542 0.071 Uiso 1 1 calc R U . . .
C21 C 1.0258(7) 1.1363(4) 0.1084(4) 0.0716(18) Uani 1 1 d . . . . .
C18 C 1.0827(6) 0.9745(4) 0.1122(4) 0.0611(15) Uani 1 1 d . . . . .
H18 H 1.102612 0.920424 0.113278 0.073 Uiso 1 1 calc R U . . .
C40 C 0.4079(6) 0.3944(4) 0.2401(4) 0.0677(16) Uani 1 1 d . . . . .
H40 H 0.380105 0.440033 0.224322 0.081 Uiso 1 1 calc R U . . .
Cl5 Cl 0.8734(9) 0.1146(7) 0.2872(4) 0.381(5) Uani 1 1 d . . . . .
C34 C 0.2170(6) 0.5434(4) 0.1462(4) 0.0670(16) Uani 1 1 d . . . . .
H34 H 0.265675 0.552898 0.107255 0.080 Uiso 1 1 calc R U . . .
C43 C 0.4851(7) 0.2565(4) 0.2869(3) 0.0668(16) Uani 1 1 d . . . . .
C28 C 0.3949(9) 0.6950(5) 0.3858(4) 0.0806(19) Uani 1 1 d . . . . .
C30 C 0.2047(7) 0.5792(4) 0.2836(4) 0.0697(17) Uani 1 1 d . . . . .
C12 C 1.2132(7) 0.7672(5) 0.1078(5) 0.084(2) Uani 1 1 d . . . . .
H12 H 1.133377 0.719795 0.078101 0.101 Uiso 1 1 calc R U . . .
C1 C 1.1370(7) 0.8094(4) 0.3098(5) 0.0766(19) Uani 1 1 d . . . . .
C20 C 1.1666(7) 1.1368(4) 0.1359(4) 0.0755(18) Uani 1 1 d . . . . .
H20 H 1.240650 1.190900 0.153227 0.091 Uiso 1 1 calc R U . . .
C31 C 0.0657(9) 0.5115(5) 0.2578(6) 0.091(2) Uani 1 1 d . . . . .
H31 H 0.013561 0.500412 0.295043 0.109 Uiso 1 1 calc R U . . .
C24 C 0.6112(7) 0.7766(5) 0.3528(4) 0.0780(18) Uani 1 1 d . . . . .
H24 H 0.666832 0.786005 0.316531 0.094 Uiso 1 1 calc R U . . .
C33 C 0.0851(8) 0.4811(4) 0.1249(5) 0.090(2) Uani 1 1 d . . . . .
H33 H 0.043897 0.448987 0.072515 0.108 Uiso 1 1 calc R U . . .
C29 C 0.2604(9) 0.6285(6) 0.3608(5) 0.091(2) Uani 1 1 d . . . . .
H29 H 0.207971 0.617995 0.398088 0.109 Uiso 1 1 calc R U . . .
C42 C 0.3879(8) 0.2919(4) 0.3186(4) 0.085(2) Uani 1 1 d . . . . .
H42 H 0.348666 0.271301 0.356843 0.102 Uiso 1 1 calc R U . . .
C6 C 1.2699(11) 0.8823(6) 0.3521(7) 0.118(3) Uani 1 1 d . . . . .
C7 C 1.3672(10) 0.9127(6) 0.3117(9) 0.126(4) Uani 1 1 d . . . . .
H7 H 1.447597 0.960858 0.339103 0.151 Uiso 1 1 calc R U . . .
C32 C 0.0131(8) 0.4670(5) 0.1856(7) 0.099(3) Uani 1 1 d . . . . .
H32 H -0.075587 0.423761 0.172145 0.118 Uiso 1 1 calc R U . . .
C41 C 0.3463(8) 0.3610(5) 0.2930(4) 0.087(2) Uani 1 1 d . . . . .
H41 H 0.276015 0.383582 0.312791 0.104 Uiso 1 1 calc R U . . .
C19 C 1.1919(7) 1.0545(4) 0.1363(4) 0.0783(19) Uani 1 1 d . . . . .
H19 H 1.284399 1.053578 0.153163 0.094 Uiso 1 1 calc R U . . .
Cl7 Cl 0.8485(9) -0.0353(5) 0.3069(7) 0.472(8) Uani 1 1 d . . . . .
C27 C 0.4516(11) 0.7491(7) 0.4654(5) 0.108(3) Uani 1 1 d . . . . .
H27 H 0.399576 0.741080 0.503397 0.130 Uiso 1 1 calc R U . . .
C8 C 1.3526(8) 0.8757(5) 0.2324(7) 0.103(3) Uani 1 1 d . . . . .
C2 C 1.0377(10) 0.7808(6) 0.3522(5) 0.106(3) Uani 1 1 d . . . . .
H2 H 0.953409 0.736079 0.324589 0.128 Uiso 1 1 calc R U . . .
C10 C 1.4367(13) 0.8675(9) 0.1151(11) 0.149(6) Uani 1 1 d . . . . .
H10 H 1.507019 0.887599 0.089198 0.178 Uiso 1 1 calc R U . . .
C5 C 1.2863(17) 0.9146(10) 0.4354(9) 0.178(7) Uani 1 1 d . . . . .
H5 H 1.370538 0.958351 0.464639 0.213 Uiso 1 1 calc R U . . .
C25 C 0.6590(9) 0.8264(6) 0.4302(5) 0.111(3) Uani 1 1 d . . . . .
H25 H 0.746512 0.871047 0.445979 0.133 Uiso 1 1 calc R U . . .
C11 C 1.3190(9) 0.7985(6) 0.0723(6) 0.113(3) Uani 1 1 d . . . . .
H11 H 1.310666 0.772654 0.018827 0.136 Uiso 1 1 calc R U . . .
C26 C 0.5794(11) 0.8117(7) 0.4861(5) 0.111(3) Uani 1 1 d . . . . .
H26 H 0.615558 0.845823 0.538538 0.133 Uiso 1 1 calc R U . . .
C9 C 1.4568(11) 0.9075(8) 0.1910(11) 0.155(7) Uani 1 1 d . . . . .
H9 H 1.537815 0.955821 0.217237 0.186 Uiso 1 1 calc R U . . .
C3 C 1.0557(13) 0.8141(9) 0.4322(6) 0.158(5) Uani 1 1 d . . . . .
H3A H 0.987414 0.792135 0.458395 0.189 Uiso 1 1 calc R U . . .
C4 C 1.186(2) 0.8852(13) 0.4737(9) 0.195(9) Uani 1 1 d . . . . .
H4 H 1.201532 0.910969 0.527734 0.234 Uiso 1 1 calc R U . . .
C45 C 0.9858(12) 0.075(2) 0.3034(7) 0.359(16) Uani 1 1 d . . . . .
H45 H 1.011544 0.056032 0.252499 0.431 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 S2 2.284(2) . ?
Zn1 S1 2.2685(18) . ?
Zn1 N4 2.048(4) . ?
Zn1 N1 2.088(4) . ?
S2 C38 1.753(5) . ?
S1 C16 1.748(5) . ?
Cl1 C22 1.743(6) . ?
Cl3 C44 1.741(6) . ?
Cl4 C43 1.750(6) . ?
Cl2 C21 1.731(6) . ?
N4 N5 1.400(5) . ?
N4 C37 1.290(6) . ?
N5 C38 1.316(6) . ?
N6 H6 0.8600 . ?
N6 C38 1.379(6) . ?
N6 C39 1.406(6) . ?
N2 N1 1.392(6) . ?
N2 C16 1.329(6) . ?
N1 C15 1.302(7) . ?
N3 H3 0.8600 . ?
N3 C16 1.375(6) . ?
N3 C17 1.406(6) . ?
C17 C22 1.413(7) . ?
C17 C18 1.382(8) . ?
C39 C44 1.407(7) . ?
C39 C40 1.391(7) . ?
C37 H37 0.9300 . ?
C37 C36 1.490(7) . ?
C36 C23 1.418(8) . ?
C36 C35 1.392(8) . ?
Cl6 C45 1.471(10) . ?
C23 C28 1.431(9) . ?
C23 C24 1.421(9) . ?
C22 C21 1.408(8) . ?
C14 C13 1.396(9) . ?
C14 C15 1.485(8) . ?
C14 C1 1.404(9) . ?
C35 C34 1.418(8) . ?
C35 C30 1.417(8) . ?
C44 C43 1.398(8) . ?
C13 C12 1.404(10) . ?
C13 C8 1.452(10) . ?
C15 H15 0.9300 . ?
C21 C20 1.413(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.353(8) . ?
Cl5 C45 1.435(15) . ?
C34 H34 0.9300 . ?
C34 C33 1.368(9) . ?
C43 C42 1.349(9) . ?
C28 C29 1.414(10) . ?
C28 C27 1.422(10) . ?
C30 C31 1.454(10) . ?
C30 C29 1.369(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.362(10) . ?
C1 C6 1.478(11) . ?
C1 C2 1.392(11) . ?
C20 H20 0.9300 . ?
C20 C19 1.389(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.274(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.366(10) . ?
C33 H33 0.9300 . ?
C33 C32 1.424(11) . ?
C29 H29 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.419(9) . ?
C6 C7 1.358(15) . ?
C6 C5 1.430(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(15) . ?
C32 H32 0.9300 . ?
C41 H41 0.9300 . ?
C19 H19 0.9300 . ?
Cl7 C45 1.96(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.340(12) . ?
C8 C9 1.428(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.361(15) . ?
C10 C9 1.316(17) . ?
C5 H5 0.9300 . ?
C5 C4 1.35(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.397(12) . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C9 H9 0.9300 . ?
C3 H3A 0.9300 . ?
C3 C4 1.45(2) . ?
C4 H4 0.9300 . ?
C45 H45 0.9800 . ?

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
S1 Zn1 S2 143.02(6) . . ?
N4 Zn1 S2 86.89(12) . . ?
N4 Zn1 S1 117.32(12) . . ?
N4 Zn1 N1 106.47(16) . . ?
N1 Zn1 S2 113.96(13) . . ?
N1 Zn1 S1 86.96(13) . . ?
C38 S2 Zn1 92.42(17) . . ?
C16 S1 Zn1 92.68(18) . . ?
N5 N4 Zn1 116.9(3) . . ?
C37 N4 Zn1 128.3(3) . . ?
C37 N4 N5 114.7(4) . . ?
C38 N5 N4 114.0(4) . . ?
C38 N6 H6 115.1 . . ?
C38 N6 C39 129.8(4) . . ?
C39 N6 H6 115.1 . . ?
C16 N2 N1 114.1(4) . . ?
N2 N1 Zn1 115.8(3) . . ?
C15 N1 Zn1 128.2(4) . . ?
C15 N1 N2 115.9(4) . . ?
C16 N3 H3 115.4 . . ?
C16 N3 C17 129.2(4) . . ?
C17 N3 H3 115.4 . . ?
N5 C38 S2 128.7(4) . . ?
N5 C38 N6 117.8(4) . . ?
N6 C38 S2 113.5(4) . . ?
N2 C16 S1 129.1(4) . . ?
N2 C16 N3 118.3(4) . . ?
N3 C16 S1 112.6(4) . . ?
N3 C17 C22 115.8(5) . . ?
C18 C17 N3 124.3(5) . . ?
C18 C17 C22 119.8(5) . . ?
N6 C39 C44 117.0(5) . . ?
C40 C39 N6 124.2(5) . . ?
C40 C39 C44 118.7(5) . . ?
N4 C37 H37 117.3 . . ?
N4 C37 C36 125.4(5) . . ?
C36 C37 H37 117.3 . . ?
C23 C36 C37 117.5(5) . . ?
C35 C36 C37 120.4(5) . . ?
C35 C36 C23 122.1(5) . . ?
C36 C23 C28 118.1(6) . . ?
C36 C23 C24 122.9(6) . . ?
C24 C23 C28 119.0(6) . . ?
C17 C22 Cl1 121.1(4) . . ?
C21 C22 Cl1 120.2(4) . . ?
C21 C22 C17 118.6(5) . . ?
C13 C14 C15 120.5(6) . . ?
C13 C14 C1 121.7(6) . . ?
C1 C14 C15 117.7(6) . . ?
C36 C35 C34 123.6(5) . . ?
C36 C35 C30 118.9(6) . . ?
C30 C35 C34 117.5(6) . . ?
C39 C44 Cl3 120.0(4) . . ?
C43 C44 Cl3 120.2(4) . . ?
C43 C44 C39 119.8(5) . . ?
C14 C13 C12 123.7(6) . . ?
C14 C13 C8 119.5(8) . . ?
C12 C13 C8 116.7(8) . . ?
N1 C15 C14 125.7(5) . . ?
N1 C15 H15 117.1 . . ?
C14 C15 H15 117.1 . . ?
C22 C21 Cl2 120.2(5) . . ?
C22 C21 C20 120.8(5) . . ?
C20 C21 Cl2 118.9(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.1(5) . . ?
C19 C18 H18 119.4 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.7(6) . . ?
C41 C40 H40 119.7 . . ?
C35 C34 H34 118.8 . . ?
C33 C34 C35 122.5(7) . . ?
C33 C34 H34 118.8 . . ?
C44 C43 Cl4 119.6(5) . . ?
C42 C43 Cl4 119.6(5) . . ?
C42 C43 C44 120.8(5) . . ?
C29 C28 C23 118.6(6) . . ?
C29 C28 C27 122.8(8) . . ?
C27 C28 C23 118.6(8) . . ?
C35 C30 C31 117.7(7) . . ?
C29 C30 C35 120.0(6) . . ?
C29 C30 C31 122.3(7) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.3(8) . . ?
C11 C12 H12 119.3 . . ?
C14 C1 C6 117.0(8) . . ?
C2 C1 C14 124.2(7) . . ?
C2 C1 C6 118.8(8) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 C21 118.4(5) . . ?
C19 C20 H20 120.8 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(8) . . ?
C32 C31 H31 119.0 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(7) . . ?
C25 C24 H24 120.4 . . ?
C34 C33 H33 121.1 . . ?
C34 C33 C32 117.8(7) . . ?
C32 C33 H33 121.1 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.3(7) . . ?
C30 C29 H29 118.9 . . ?
C43 C42 H42 120.4 . . ?
C43 C42 C41 119.2(6) . . ?
C41 C42 H42 120.4 . . ?
C7 C6 C1 119.9(10) . . ?
C7 C6 C5 124.8(12) . . ?
C5 C6 C1 115.3(12) . . ?
C6 C7 H7 118.4 . . ?
C6 C7 C8 123.2(9) . . ?
C8 C7 H7 118.4 . . ?
C31 C32 C33 122.4(8) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C40 C41 C42 120.7(6) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C18 C19 C20 121.2(6) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.6(8) . . ?
C26 C27 H27 119.7 . . ?
C7 C8 C13 118.5(9) . . ?
C7 C8 C9 122.5(10) . . ?
C9 C8 C13 118.9(11) . . ?
C1 C2 H2 117.8 . . ?
C3 C2 C1 124.4(10) . . ?
C3 C2 H2 117.8 . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C9 C10 C11 123.7(13) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 C6 123.5(16) . . ?
C4 C5 H5 118.2 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(8) . . ?
C26 C25 H25 119.3 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(11) . . ?
C10 C11 H11 120.0 . . ?
C27 C26 C25 121.0(8) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(12) . . ?
C10 C9 H9 120.5 . . ?
C2 C3 H3A 121.6 . . ?
C2 C3 C4 116.7(13) . . ?
C4 C3 H3A 121.6 . . ?
C5 C4 C3 121.1(14) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
Cl6 C45 Cl7 94.9(13) . . ?
Cl6 C45 H45 103.6 . . ?
Cl5 C45 Cl6 149.9(17) . . ?
Cl5 C45 Cl7 91.1(9) . . ?
Cl5 C45 H45 103.6 . . ?
Cl7 C45 H45 103.6 . . ?

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 S2 C38 N5 6.3(4) . . . . ?
Zn1 S2 C38 N6 -172.2(3) . . . . ?
Zn1 S1 C16 N2 8.4(5) . . . . ?
Zn1 S1 C16 N3 -170.0(4) . . . . ?
Zn1 N4 N5 C38 -8.5(5) . . . . ?
Zn1 N4 C37 C36 179.9(4) . . . . ?
Zn1 N1 C15 C14 -177.7(5) . . . . ?
Cl1 C22 C21 Cl2 -0.1(7) . . . . ?
Cl1 C22 C21 C20 177.9(5) . . . . ?
Cl3 C44 C43 Cl4 -0.2(7) . . . . ?
Cl3 C44 C43 C42 -179.5(5) . . . . ?
Cl4 C43 C42 C41 -177.0(6) . . . . ?
Cl2 C21 C20 C19 -179.4(5) . . . . ?
N4 N5 C38 S2 0.4(6) . . . . ?
N4 N5 C38 N6 178.8(4) . . . . ?
N4 C37 C36 C23 109.0(6) . . . . ?
N4 C37 C36 C35 -69.9(7) . . . . ?
N5 N4 C37 C36 -2.2(7) . . . . ?
N6 C39 C44 Cl3 0.0(7) . . . . ?
N6 C39 C44 C43 179.5(5) . . . . ?
N6 C39 C40 C41 179.4(6) . . . . ?
N2 N1 C15 C14 -2.0(8) . . . . ?
N1 N2 C16 S1 -0.8(7) . . . . ?
N1 N2 C16 N3 177.5(4) . . . . ?
N3 C17 C22 Cl1 4.1(7) . . . . ?
N3 C17 C22 C21 -175.3(5) . . . . ?
N3 C17 C18 C19 176.2(6) . . . . ?
C38 N6 C39 C44 -163.3(5) . . . . ?
C38 N6 C39 C40 19.9(8) . . . . ?
C16 N2 N1 Zn1 -8.8(5) . . . . ?
C16 N2 N1 C15 174.9(5) . . . . ?
C16 N3 C17 C22 -160.7(5) . . . . ?
C16 N3 C17 C18 22.7(9) . . . . ?
C17 N3 C16 S1 -170.1(4) . . . . ?
C17 N3 C16 N2 11.3(8) . . . . ?
C17 C22 C21 Cl2 179.4(5) . . . . ?
C17 C22 C21 C20 -2.6(9) . . . . ?
C17 C18 C19 C20 0.2(10) . . . . ?
C39 N6 C38 S2 -175.6(4) . . . . ?
C39 N6 C38 N5 5.8(7) . . . . ?
C39 C44 C43 Cl4 -179.7(4) . . . . ?
C39 C44 C43 C42 1.0(9) . . . . ?
C39 C40 C41 C42 0.6(10) . . . . ?
C37 N4 N5 C38 173.3(4) . . . . ?
C37 C36 C23 C28 -177.1(5) . . . . ?
C37 C36 C23 C24 2.3(8) . . . . ?
C37 C36 C35 C34 -4.4(8) . . . . ?
C37 C36 C35 C30 176.4(5) . . . . ?
C36 C23 C28 C29 -0.2(9) . . . . ?
C36 C23 C28 C27 -178.5(6) . . . . ?
C36 C23 C24 C25 178.3(6) . . . . ?
C36 C35 C34 C33 179.7(5) . . . . ?
C36 C35 C30 C31 -179.1(5) . . . . ?
C36 C35 C30 C29 1.6(8) . . . . ?
C23 C36 C35 C34 176.7(5) . . . . ?
C23 C36 C35 C30 -2.5(8) . . . . ?
C23 C28 C29 C30 -0.6(10) . . . . ?
C23 C28 C27 C26 -1.4(12) . . . . ?
C23 C24 C25 C26 1.9(12) . . . . ?
C22 C17 C18 C19 -0.3(9) . . . . ?
C22 C21 C20 C19 2.6(10) . . . . ?
C14 C13 C12 C11 -179.8(6) . . . . ?
C14 C13 C8 C7 -1.1(9) . . . . ?
C14 C13 C8 C9 -177.9(7) . . . . ?
C14 C1 C6 C7 -0.6(10) . . . . ?
C14 C1 C6 C5 -179.5(8) . . . . ?
C14 C1 C2 C3 -179.6(8) . . . . ?
C35 C36 C23 C28 1.8(8) . . . . ?
C35 C36 C23 C24 -178.7(5) . . . . ?
C35 C34 C33 C32 -0.5(9) . . . . ?
C35 C30 C31 C32 -0.7(10) . . . . ?
C35 C30 C29 C28 -0.1(10) . . . . ?
C44 C39 C40 C41 2.7(9) . . . . ?
C44 C43 C42 C41 2.3(10) . . . . ?
C13 C14 C15 N1 -67.0(8) . . . . ?
C13 C14 C1 C6 3.7(9) . . . . ?
C13 C14 C1 C2 -178.3(6) . . . . ?
C13 C12 C11 C10 0.2(11) . . . . ?
C13 C8 C9 C10 -4.7(16) . . . . ?
C15 C14 C13 C12 -5.5(9) . . . . ?
C15 C14 C13 C8 177.5(5) . . . . ?
C15 C14 C1 C6 -176.6(5) . . . . ?
C15 C14 C1 C2 1.3(9) . . . . ?
C21 C20 C19 C18 -1.3(10) . . . . ?
C18 C17 C22 Cl1 -179.1(4) . . . . ?
C18 C17 C22 C21 1.5(9) . . . . ?
C40 C39 C44 Cl3 177.0(4) . . . . ?
C40 C39 C44 C43 -3.5(8) . . . . ?
C34 C35 C30 C31 1.6(8) . . . . ?
C34 C35 C30 C29 -177.6(6) . . . . ?
C34 C33 C32 C31 1.6(11) . . . . ?
C43 C42 C41 C40 -3.1(11) . . . . ?
C28 C23 C24 C25 -2.3(9) . . . . ?
C28 C27 C26 C25 1.0(14) . . . . ?
C30 C35 C34 C33 -1.0(8) . . . . ?
C30 C31 C32 C33 -1.0(12) . . . . ?
C12 C13 C8 C7 -178.3(7) . . . . ?
C12 C13 C8 C9 4.9(9) . . . . ?
C1 C14 C13 C12 174.1(6) . . . . ?
C1 C14 C13 C8 -2.9(8) . . . . ?
C1 C14 C15 N1 113.4(7) . . . . ?
C1 C6 C7 C8 -3.5(13) . . . . ?
C1 C6 C5 C4 -3(2) . . . . ?
C1 C2 C3 C4 1.4(15) . . . . ?
C31 C30 C29 C28 -179.3(6) . . . . ?
C24 C23 C28 C29 -179.7(6) . . . . ?
C24 C23 C28 C27 2.0(9) . . . . ?
C24 C25 C26 C27 -1.3(14) . . . . ?
C29 C28 C27 C26 -179.6(8) . . . . ?
C29 C30 C31 C32 178.6(7) . . . . ?
C6 C1 C2 C3 -1.8(12) . . . . ?
C6 C7 C8 C13 4.4(13) . . . . ?
C6 C7 C8 C9 -179.0(9) . . . . ?
C6 C5 C4 C3 3(3) . . . . ?
C7 C6 C5 C4 178.0(15) . . . . ?
C7 C8 C9 C10 178.7(11) . . . . ?
C27 C28 C29 C30 177.6(7) . . . . ?
C8 C13 C12 C11 -2.8(9) . . . . ?
C2 C1 C6 C7 -178.7(8) . . . . ?
C2 C1 C6 C5 2.5(11) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C5 C6 C7 C8 175.3(9) . . . . ?
C11 C10 C9 C8 2(2) . . . . ?
C9 C10 C11 C12 0.2(17) . . . . ?

_platon_squeeze_special_details  
;
A solvent mask was calculated and 142 electrons were 
found in a volume of 412Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.2[CHCl3] per Asymmetric Unit 
which account for 139 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_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_4OCH3_ZnATU
_database_code_depnum_ccdc_archive 'CCDC 2346247'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H57 N9 O5 S2 Zn'
_chemical_formula_weight         1053.58

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      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                   8.740(3)
_cell_length_b                   16.268(6)
_cell_length_c                   18.987(7)
_cell_angle_alpha                83.243(12)
_cell_angle_beta                 85.719(13)
_cell_angle_gamma                85.156(13)
_cell_volume                     2665.6(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9695
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      25.04

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.595
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            33992
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.754
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9400
_reflns_number_gt                7027
_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-2019/1 (Sheldrick, 2019)'
_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)+(0.1052P)²+1.2695P] 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         9400
_refine_ls_number_parameters     657
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1787
_refine_ls_wR_factor_gt          0.1655
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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 0.17272(5) 0.52299(2) 0.25245(2) 0.04589(16) Uani 1 1 d . . . . .
S1 S 0.07280(12) 0.41114(6) 0.21867(5) 0.0558(3) Uani 1 1 d . . . . .
S2 S 0.10883(12) 0.64590(6) 0.29456(5) 0.0560(3) Uani 1 1 d . . . . .
N1 N 0.2792(3) 0.44127(17) 0.32680(13) 0.0422(6) Uani 1 1 d . . . . .
N4 N 0.3028(4) 0.58845(18) 0.17454(15) 0.0479(7) Uani 1 1 d . . . . .
N2 N 0.2726(3) 0.35744(17) 0.32371(14) 0.0449(7) Uani 1 1 d . . . . .
N5 N 0.3157(4) 0.67145(18) 0.17758(15) 0.0512(7) Uani 1 1 d . . . . .
N3 N 0.1715(4) 0.26051(19) 0.26625(16) 0.0568(8) Uani 1 1 d . . . . .
H3 H 0.111403 0.251503 0.234612 0.068 Uiso 1 1 calc R U . . .
O3 O 1.0525(4) 0.8458(2) 0.35826(19) 0.0912(10) Uani 1 1 d . . . . .
N6 N 0.2330(4) 0.7810(2) 0.23856(18) 0.0650(9) Uani 1 1 d . . . . .
H6 H 0.180766 0.795905 0.275760 0.078 Uiso 1 1 calc R U . . .
C39 C 0.2318(4) 0.7005(2) 0.23087(18) 0.0488(8) Uani 1 1 d . . . . .
C1 C 0.5464(4) 0.3608(2) 0.42806(19) 0.0497(9) Uani 1 1 d . . . . .
C14 C 0.4156(4) 0.4134(2) 0.43891(17) 0.0463(8) Uani 1 1 d . . . . .
N7 N 0.8780(4) 0.8310(2) 0.4512(2) 0.0747(10) Uani 1 1 d . . . . .
C15 C 0.3441(4) 0.4642(2) 0.37886(17) 0.0457(8) Uani 1 1 d . . . . .
H15 H 0.346376 0.521230 0.378690 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3552(4) 0.4262(2) 0.50820(18) 0.0508(9) Uani 1 1 d . . . . .
C37 C 0.4683(4) 0.5999(2) 0.06195(18) 0.0505(9) Uani 1 1 d . . . . .
C17 C 0.2463(5) 0.1896(2) 0.30287(19) 0.0546(9) Uani 1 1 d . . . . .
C16 C 0.1834(4) 0.3406(2) 0.27509(17) 0.0456(8) Uani 1 1 d . . . . .
C12 C 0.2240(5) 0.4799(3) 0.5219(2) 0.0650(11) Uani 1 1 d . . . . .
H12 H 0.172938 0.507779 0.483781 0.078 Uiso 1 1 calc R U . . .
C38 C 0.3724(5) 0.5581(2) 0.12076(19) 0.0543(9) Uani 1 1 d . . . . .
H38 H 0.361380 0.502232 0.118228 0.065 Uiso 1 1 calc R U . . .
O1 O 0.4698(6) -0.0196(2) 0.4086(3) 0.1284(16) Uani 1 1 d . . . . .
C18 C 0.3987(6) 0.1874(3) 0.3204(3) 0.0706(12) Uani 1 1 d . . . . .
H18 H 0.453591 0.234152 0.308324 0.085 Uiso 1 1 calc R U . . .
C2 C 0.6197(5) 0.3508(3) 0.3592(2) 0.0634(10) Uani 1 1 d . . . . .
H2 H 0.576314 0.379484 0.319271 0.076 Uiso 1 1 calc R U . . .
C22 C 0.1677(6) 0.1189(3) 0.3199(2) 0.0691(12) Uani 1 1 d . . . . .
H22 H 0.066783 0.118669 0.307498 0.083 Uiso 1 1 calc R U . . .
C8 C 0.4295(5) 0.3820(3) 0.5682(2) 0.0658(12) Uani 1 1 d . . . . .
C36 C 0.6127(5) 0.6250(2) 0.0726(2) 0.0581(10) Uani 1 1 d . . . . .
C24 C 0.4147(4) 0.6060(2) -0.00709(18) 0.0526(9) Uani 1 1 d . . . . .
C29 C 0.5097(5) 0.6400(3) -0.06683(19) 0.0612(11) Uani 1 1 d . . . . .
C6 C 0.6185(5) 0.3176(3) 0.4883(2) 0.0646(11) Uani 1 1 d . . . . .
C7 C 0.5569(6) 0.3293(3) 0.5563(2) 0.0719(13) Uani 1 1 d . . . . .
H7 H 0.603889 0.300344 0.595064 0.086 Uiso 1 1 calc R U . . .
C40 C 0.3059(5) 0.8467(3) 0.1958(2) 0.0679(11) Uani 1 1 d . . . . .
C49 C 0.9660(6) 0.8053(3) 0.3989(3) 0.0755(12) Uani 1 1 d . . . . .
H49 H 0.962609 0.749938 0.391733 0.091 Uiso 1 1 calc R U . . .
C21 C 0.2401(7) 0.0476(3) 0.3557(3) 0.0801(14) Uani 1 1 d . . . . .
H21 H 0.186704 0.000256 0.367630 0.096 Uiso 1 1 calc R U . . .
C31 C 0.7091(5) 0.6566(3) 0.0121(2) 0.0697(11) Uani 1 1 d . . . . .
C30 C 0.6533(6) 0.6630(3) -0.0543(2) 0.0739(13) Uani 1 1 d . . . . .
H30 H 0.715599 0.683903 -0.093043 0.089 Uiso 1 1 calc R U . . .
C25 C 0.2693(5) 0.5798(3) -0.0196(2) 0.0682(11) Uani 1 1 d . . . . .
H25 H 0.205812 0.558546 0.018521 0.082 Uiso 1 1 calc R U . . .
C35 C 0.6741(6) 0.6186(3) 0.1411(2) 0.0747(12) Uani 1 1 d . . . . .
H35 H 0.613706 0.599133 0.180972 0.090 Uiso 1 1 calc R U . . .
C11 C 0.1694(6) 0.4921(3) 0.5898(3) 0.0822(14) Uani 1 1 d . . . . .
H11 H 0.082675 0.528048 0.597296 0.099 Uiso 1 1 calc R U . . .
C20 C 0.3889(7) 0.0474(3) 0.3731(3) 0.0850(14) Uani 1 1 d . . . . .
C9 C 0.3674(7) 0.3966(4) 0.6384(2) 0.0849(16) Uani 1 1 d . . . . .
H9 H 0.413365 0.367972 0.677678 0.102 Uiso 1 1 calc R U . . .
C19 C 0.4687(6) 0.1173(3) 0.3551(3) 0.0834(14) Uani 1 1 d . . . . .
H19 H 0.570426 0.116777 0.366502 0.100 Uiso 1 1 calc R U . . .
C41 C 0.4018(7) 0.8395(3) 0.1361(3) 0.0880(16) Uani 1 1 d . . . . .
H41 H 0.424123 0.787826 0.119712 0.106 Uiso 1 1 calc R U . . .
C10 C 0.2459(7) 0.4498(4) 0.6486(3) 0.0905(17) Uani 1 1 d . . . . .
H10 H 0.210712 0.459447 0.694528 0.109 Uiso 1 1 calc R U . . .
C3 C 0.7475(6) 0.3018(4) 0.3505(3) 0.0853(14) Uani 1 1 d . . . . .
H3A H 0.792494 0.296346 0.305219 0.102 Uiso 1 1 calc R U . . .
O2 O 0.5116(9) 1.0485(3) 0.0844(3) 0.177(3) Uani 1 1 d . . . . .
C28 C 0.4534(7) 0.6454(3) -0.1357(2) 0.0869(16) Uani 1 1 d . . . . .
H28 H 0.513858 0.666958 -0.174800 0.104 Uiso 1 1 calc R U . . .
C26 C 0.2219(7) 0.5854(4) -0.0864(3) 0.0901(16) Uani 1 1 d . . . . .
H26 H 0.127649 0.566382 -0.093666 0.108 Uiso 1 1 calc R U . . .
C34 C 0.8170(6) 0.6401(4) 0.1493(3) 0.0944(16) Uani 1 1 d . . . . .
H34 H 0.853508 0.635295 0.194504 0.113 Uiso 1 1 calc R U . . .
C42 C 0.4658(8) 0.9089(3) 0.0998(3) 0.108(2) Uani 1 1 d . . . . .
H42 H 0.528266 0.903700 0.058442 0.129 Uiso 1 1 calc R U . . .
C27 C 0.3143(7) 0.6201(4) -0.1456(3) 0.0991(18) Uani 1 1 d . . . . .
H27 H 0.278902 0.625212 -0.191012 0.119 Uiso 1 1 calc R U . . .
C5 C 0.7534(6) 0.2656(4) 0.4763(3) 0.0960(17) Uani 1 1 d . . . . .
H5 H 0.800579 0.236023 0.514758 0.115 Uiso 1 1 calc R U . . .
C45 C 0.2760(9) 0.9233(3) 0.2177(3) 0.113(2) Uani 1 1 d . . . . .
H45 H 0.207834 0.929865 0.256954 0.136 Uiso 1 1 calc R U . . .
C32 C 0.8579(6) 0.6781(4) 0.0239(3) 0.0999(17) Uani 1 1 d . . . . .
H32 H 0.921254 0.698488 -0.014608 0.120 Uiso 1 1 calc R U . . .
C48 C 0.7892(7) 0.7754(4) 0.5016(3) 0.113(2) Uani 1 1 d . . . . .
H48A H 0.798525 0.720885 0.486426 0.169 Uiso 1 1 calc R U . . .
H48B H 0.682979 0.796032 0.503655 0.169 Uiso 1 1 calc R U . . .
H48C H 0.827973 0.772865 0.547902 0.169 Uiso 1 1 calc R U . . .
C47 C 0.8784(9) 0.9160(4) 0.4639(4) 0.134(3) Uani 1 1 d . . . . .
H47A H 0.934100 0.919245 0.505016 0.201 Uiso 1 1 calc R U . . .
H47B H 0.774399 0.938734 0.471747 0.201 Uiso 1 1 calc R U . . .
H47C H 0.926898 0.946884 0.423326 0.201 Uiso 1 1 calc R U . . .
C4 C 0.8144(7) 0.2583(4) 0.4105(4) 0.1061(19) Uani 1 1 d . . . . .
H4 H 0.903349 0.223641 0.404181 0.127 Uiso 1 1 calc R U . . .
C43 C 0.4377(10) 0.9841(3) 0.1242(3) 0.119(2) Uani 1 1 d . . . . .
C33 C 0.9107(7) 0.6697(5) 0.0902(4) 0.113(2) Uani 1 1 d . . . . .
H33 H 1.009537 0.683636 0.096256 0.135 Uiso 1 1 calc R U . . .
C44 C 0.3448(11) 0.9923(4) 0.1827(4) 0.144(3) Uani 1 1 d . . . . .
H44 H 0.326382 1.043679 0.199834 0.173 Uiso 1 1 calc R U . . .
C23 C 0.3890(11) -0.0885(5) 0.4341(5) 0.162(3) Uani 1 1 d . . . . .
H23A H 0.353641 -0.112209 0.394908 0.243 Uiso 1 1 calc R U . . .
H23B H 0.302301 -0.071644 0.464657 0.243 Uiso 1 1 calc R U . . .
H23C H 0.455410 -0.128966 0.460428 0.243 Uiso 1 1 calc R U . . .
N9 N 0.7866(14) 0.9105(12) 0.2326(7) 0.217(5) Uani 1 1 d . . . . .
N8 N 0.971(2) 0.1377(9) 0.0611(8) 0.390(17) Uani 1 1 d D . . . .
C54 C 0.871(2) 0.8845(16) 0.1665(11) 0.365(15) Uani 1 1 d . . . . .
H54A H 0.885283 0.825000 0.170371 0.547 Uiso 1 1 calc R U . . .
H54B H 0.968783 0.907570 0.160140 0.547 Uiso 1 1 calc R U . . .
H54C H 0.811489 0.904112 0.126367 0.547 Uiso 1 1 calc R U . . .
C53 C 0.691(2) 0.8419(14) 0.2710(10) 0.321(11) Uani 1 1 d . . . . .
H53A H 0.646364 0.814129 0.236586 0.482 Uiso 1 1 calc R U . . .
H53B H 0.610878 0.865967 0.301254 0.482 Uiso 1 1 calc R U . . .
H53C H 0.756319 0.802710 0.299150 0.482 Uiso 1 1 calc R U . . .
C55 C 0.751(4) 0.979(3) 0.255(2) 0.48(3) Uani 1 1 d . . . . .
H55 H 0.656496 0.994324 0.277963 0.577 Uiso 1 1 calc R U . . .
O5 O 0.847(3) 1.019(2) 0.243(3) 0.62(3) Uani 1 1 d . . . . .
C50 C 0.854(2) 0.1364(17) 0.0119(10) 0.423(19) Uani 1 1 d D . . . .
H50A H 0.880579 0.170726 -0.031232 0.635 Uiso 1 1 calc R U . . .
H50B H 0.757058 0.157065 0.032408 0.635 Uiso 1 1 calc R U . . .
H50C H 0.847730 0.080453 0.001656 0.635 Uiso 1 1 calc R U . . .
C51 C 1.099(4) 0.076(2) 0.048(2) 0.79(5) Uani 1 1 d D . . . .
H51A H 1.179892 0.102467 0.019543 1.184 Uiso 1 1 calc R U . . .
H51B H 1.063758 0.033420 0.023754 1.184 Uiso 1 1 calc R U . . .
H51C H 1.136627 0.051775 0.092709 1.184 Uiso 1 1 calc R U . . .
C52 C 0.9267(17) 0.1867(10) 0.1182(10) 0.310(13) Uani 1 1 d D . . . .
H52 H 0.831001 0.216117 0.115053 0.372 Uiso 1 1 calc R U . . .
O4 O 0.9930(12) 0.1960(5) 0.1693(4) 0.228(5) Uani 1 1 d D . . . .
C46 C 0.4968(19) 1.1285(5) 0.1151(7) 0.274(9) Uani 1 1 d . . . . .
H46A H 0.568131 1.164953 0.089758 0.411 Uiso 1 1 calc R U . . .
H46B H 0.518958 1.119058 0.164250 0.411 Uiso 1 1 calc R U . . .
H46C H 0.393844 1.153402 0.111040 0.411 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 N1 2.042(3) . ?
Zn1 N4 2.049(3) . ?
Zn1 S2 2.2516(12) . ?
Zn1 S1 2.2609(12) . ?
S1 C16 1.754(4) . ?
S2 C39 1.767(4) . ?
N1 C15 1.282(4) . ?
N1 N2 1.378(4) . ?
N4 C38 1.277(4) . ?
N4 N5 1.373(4) . ?
N2 C16 1.318(4) . ?
N5 C39 1.315(4) . ?
N3 C16 1.347(5) . ?
N3 C17 1.411(5) . ?
N3 H3 0.8600 . ?
O3 C49 1.216(6) . ?
N6 C39 1.335(5) . ?
N6 C40 1.428(5) . ?
N6 H6 0.8600 . ?
C1 C14 1.387(5) . ?
C1 C6 1.430(5) . ?
C1 C2 1.434(5) . ?
C14 C13 1.412(5) . ?
C14 C15 1.473(5) . ?
N7 C49 1.297(6) . ?
N7 C47 1.430(7) . ?
N7 C48 1.463(6) . ?
C15 H15 0.9300 . ?
C13 C12 1.409(6) . ?
C13 C8 1.441(6) . ?
C37 C36 1.395(6) . ?
C37 C24 1.414(5) . ?
C37 C38 1.479(5) . ?
C17 C22 1.383(6) . ?
C17 C18 1.393(6) . ?
C12 C11 1.372(6) . ?
C12 H12 0.9300 . ?
C38 H38 0.9300 . ?
O1 C20 1.382(6) . ?
O1 C23 1.394(9) . ?
C18 C19 1.369(6) . ?
C18 H18 0.9300 . ?
C2 C3 1.328(6) . ?
C2 H2 0.9300 . ?
C22 C21 1.401(7) . ?
C22 H22 0.9300 . ?
C8 C7 1.369(7) . ?
C8 C9 1.439(7) . ?
C36 C35 1.433(6) . ?
C36 C31 1.443(6) . ?
C24 C25 1.419(6) . ?
C24 C29 1.439(6) . ?
C29 C30 1.384(7) . ?
C29 C28 1.421(6) . ?
C6 C7 1.388(6) . ?
C6 C5 1.412(7) . ?
C7 H7 0.9300 . ?
C40 C45 1.357(6) . ?
C40 C41 1.370(6) . ?
C49 H49 0.9300 . ?
C21 C20 1.366(8) . ?
C21 H21 0.9300 . ?
C31 C30 1.375(6) . ?
C31 C32 1.416(7) . ?
C30 H30 0.9300 . ?
C25 C26 1.353(6) . ?
C25 H25 0.9300 . ?
C35 C34 1.351(7) . ?
C35 H35 0.9300 . ?
C11 C10 1.421(8) . ?
C11 H11 0.9300 . ?
C20 C19 1.379(7) . ?
C9 C10 1.330(8) . ?
C9 H9 0.9300 . ?
C19 H19 0.9300 . ?
C41 C42 1.388(7) . ?
C41 H41 0.9300 . ?
C10 H10 0.9300 . ?
C3 C4 1.407(8) . ?
C3 H3A 0.9300 . ?
O2 C43 1.392(7) . ?
O2 C46 1.479(10) . ?
C28 C27 1.349(8) . ?
C28 H28 0.9300 . ?
C26 C27 1.423(8) . ?
C26 H26 0.9300 . ?
C34 C33 1.402(8) . ?
C34 H34 0.9300 . ?
C42 C43 1.356(8) . ?
C42 H42 0.9300 . ?
C27 H27 0.9300 . ?
C5 C4 1.335(8) . ?
C5 H5 0.9300 . ?
C45 C44 1.394(8) . ?
C45 H45 0.9300 . ?
C32 C33 1.360(8) . ?
C32 H32 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C4 H4 0.9300 . ?
C43 C44 1.339(8) . ?
C33 H33 0.9300 . ?
C44 H44 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N9 C55 1.25(3) . ?
N9 C54 1.494(19) . ?
N9 C53 1.53(2) . ?
N8 C52 1.43(2) . ?
N8 C50 1.434(12) . ?
N8 C51 1.466(14) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 O5 1.10(6) . ?
C55 H55 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 O4 1.197(16) . ?
C52 H52 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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
N1 Zn1 N4 119.56(12) . . ?
N1 Zn1 S2 110.70(8) . . ?
N4 Zn1 S2 85.84(9) . . ?
N1 Zn1 S1 86.06(8) . . ?
N4 Zn1 S1 114.99(9) . . ?
S2 Zn1 S1 143.13(5) . . ?
C16 S1 Zn1 93.37(12) . . ?
C39 S2 Zn1 93.79(12) . . ?
C15 N1 N2 118.1(3) . . ?
C15 N1 Zn1 123.1(2) . . ?
N2 N1 Zn1 118.62(19) . . ?
C38 N4 N5 115.8(3) . . ?
C38 N4 Zn1 124.7(3) . . ?
N5 N4 Zn1 119.5(2) . . ?
C16 N2 N1 113.4(3) . . ?
C39 N5 N4 113.0(3) . . ?
C16 N3 C17 127.6(3) . . ?
C16 N3 H3 116.2 . . ?
C17 N3 H3 116.2 . . ?
C39 N6 C40 131.3(3) . . ?
C39 N6 H6 114.4 . . ?
C40 N6 H6 114.4 . . ?
N5 C39 N6 118.4(3) . . ?
N5 C39 S2 127.6(3) . . ?
N6 C39 S2 114.0(3) . . ?
C14 C1 C6 119.0(4) . . ?
C14 C1 C2 123.3(3) . . ?
C6 C1 C2 117.5(4) . . ?
C1 C14 C13 121.1(3) . . ?
C1 C14 C15 121.1(3) . . ?
C13 C14 C15 117.6(3) . . ?
C49 N7 C47 118.5(4) . . ?
C49 N7 C48 122.9(4) . . ?
C47 N7 C48 118.4(4) . . ?
N1 C15 C14 129.6(3) . . ?
N1 C15 H15 115.2 . . ?
C14 C15 H15 115.2 . . ?
C12 C13 C14 123.1(3) . . ?
C12 C13 C8 117.9(4) . . ?
C14 C13 C8 119.0(4) . . ?
C36 C37 C24 120.8(3) . . ?
C36 C37 C38 121.6(3) . . ?
C24 C37 C38 117.3(4) . . ?
C22 C17 C18 118.7(4) . . ?
C22 C17 N3 119.0(4) . . ?
C18 C17 N3 122.2(4) . . ?
N2 C16 N3 118.4(3) . . ?
N2 C16 S1 127.7(3) . . ?
N3 C16 S1 113.9(2) . . ?
C11 C12 C13 121.9(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
N4 C38 C37 128.8(3) . . ?
N4 C38 H38 115.6 . . ?
C37 C38 H38 115.6 . . ?
C20 O1 C23 117.4(6) . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C17 C22 C21 120.0(5) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C7 C8 C9 122.9(4) . . ?
C7 C8 C13 118.9(4) . . ?
C9 C8 C13 118.2(5) . . ?
C37 C36 C35 123.2(4) . . ?
C37 C36 C31 119.4(4) . . ?
C35 C36 C31 117.4(4) . . ?
C37 C24 C25 122.1(4) . . ?
C37 C24 C29 119.4(4) . . ?
C25 C24 C29 118.6(4) . . ?
C30 C29 C28 123.5(4) . . ?
C30 C29 C24 118.1(4) . . ?
C28 C29 C24 118.3(5) . . ?
C7 C6 C5 122.2(4) . . ?
C7 C6 C1 119.5(4) . . ?
C5 C6 C1 118.2(4) . . ?
C8 C7 C6 122.4(4) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C45 C40 C41 117.9(4) . . ?
C45 C40 N6 115.7(4) . . ?
C41 C40 N6 126.4(4) . . ?
O3 C49 N7 127.0(5) . . ?
O3 C49 H49 116.5 . . ?
N7 C49 H49 116.5 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C30 C31 C32 123.1(5) . . ?
C30 C31 C36 118.6(4) . . ?
C32 C31 C36 118.3(4) . . ?
C31 C30 C29 123.7(4) . . ?
C31 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C26 C25 C24 120.7(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C34 C35 C36 121.9(5) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 O1 124.3(5) . . ?
C19 C20 O1 115.5(5) . . ?
C10 C9 C8 121.7(5) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C40 C41 C42 120.3(5) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C43 O2 C46 115.7(6) . . ?
C27 C28 C29 121.5(5) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C25 C26 C27 121.0(5) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C35 C34 C33 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C43 C42 C41 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C28 C27 C26 119.8(5) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C40 C45 C44 121.7(5) . . ?
C40 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C33 C32 C31 121.7(5) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
N7 C48 H48A 109.5 . . ?
N7 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N7 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N7 C47 H47A 109.5 . . ?
N7 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N7 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 O2 124.8(5) . . ?
C42 C43 O2 115.2(6) . . ?
C32 C33 C34 120.4(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C43 C44 C45 119.6(5) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C55 N9 C54 134(3) . . ?
C55 N9 C53 112(2) . . ?
C54 N9 C53 112(2) . . ?
C52 N8 C50 114.5(19) . . ?
C52 N8 C51 133(3) . . ?
C50 N8 C51 111(2) . . ?
N9 C54 H54A 109.5 . . ?
N9 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N9 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N9 C53 H53A 109.5 . . ?
N9 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N9 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O5 C55 N9 110(4) . . ?
O5 C55 H55 125.2 . . ?
N9 C55 H55 125.2 . . ?
N8 C50 H50A 109.5 . . ?
N8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N8 C51 H51A 109.5 . . ?
N8 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N8 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C52 N8 130.5(17) . . ?
O4 C52 H52 114.8 . . ?
N8 C52 H52 114.8 . . ?
O2 C46 H46A 109.5 . . ?
O2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C15 N1 N2 C16 170.0(3) . . . . ?
Zn1 N1 N2 C16 -5.9(4) . . . . ?
C38 N4 N5 C39 174.8(3) . . . . ?
Zn1 N4 N5 C39 -3.6(4) . . . . ?
N4 N5 C39 N6 -178.9(3) . . . . ?
N4 N5 C39 S2 -0.9(5) . . . . ?
C40 N6 C39 N5 3.7(7) . . . . ?
C40 N6 C39 S2 -174.5(4) . . . . ?
Zn1 S2 C39 N5 4.0(3) . . . . ?
Zn1 S2 C39 N6 -177.9(3) . . . . ?
C6 C1 C14 C13 1.4(5) . . . . ?
C2 C1 C14 C13 -174.8(3) . . . . ?
C6 C1 C14 C15 175.3(3) . . . . ?
C2 C1 C14 C15 -0.9(5) . . . . ?
N2 N1 C15 C14 -0.3(5) . . . . ?
Zn1 N1 C15 C14 175.4(3) . . . . ?
C1 C14 C15 N1 65.0(5) . . . . ?
C13 C14 C15 N1 -120.9(4) . . . . ?
C1 C14 C13 C12 179.1(3) . . . . ?
C15 C14 C13 C12 5.0(5) . . . . ?
C1 C14 C13 C8 -1.4(5) . . . . ?
C15 C14 C13 C8 -175.5(3) . . . . ?
C16 N3 C17 C22 142.9(4) . . . . ?
C16 N3 C17 C18 -39.4(6) . . . . ?
N1 N2 C16 N3 178.4(3) . . . . ?
N1 N2 C16 S1 -2.2(4) . . . . ?
C17 N3 C16 N2 -1.0(6) . . . . ?
C17 N3 C16 S1 179.5(3) . . . . ?
Zn1 S1 C16 N2 7.5(3) . . . . ?
Zn1 S1 C16 N3 -173.1(3) . . . . ?
C14 C13 C12 C11 -178.8(4) . . . . ?
C8 C13 C12 C11 1.6(6) . . . . ?
N5 N4 C38 C37 1.6(6) . . . . ?
Zn1 N4 C38 C37 179.9(3) . . . . ?
C36 C37 C38 N4 70.1(6) . . . . ?
C24 C37 C38 N4 -116.1(4) . . . . ?
C22 C17 C18 C19 -1.4(6) . . . . ?
N3 C17 C18 C19 -179.1(4) . . . . ?
C14 C1 C2 C3 177.9(4) . . . . ?
C6 C1 C2 C3 1.7(6) . . . . ?
C18 C17 C22 C21 1.7(6) . . . . ?
N3 C17 C22 C21 179.5(4) . . . . ?
C12 C13 C8 C7 179.8(4) . . . . ?
C14 C13 C8 C7 0.2(5) . . . . ?
C12 C13 C8 C9 -1.2(5) . . . . ?
C14 C13 C8 C9 179.3(3) . . . . ?
C24 C37 C36 C35 -178.7(4) . . . . ?
C38 C37 C36 C35 -5.1(6) . . . . ?
C24 C37 C36 C31 -0.7(6) . . . . ?
C38 C37 C36 C31 172.8(4) . . . . ?
C36 C37 C24 C25 179.0(4) . . . . ?
C38 C37 C24 C25 5.2(5) . . . . ?
C36 C37 C24 C29 -1.2(5) . . . . ?
C38 C37 C24 C29 -175.0(3) . . . . ?
C37 C24 C29 C30 2.2(5) . . . . ?
C25 C24 C29 C30 -178.0(4) . . . . ?
C37 C24 C29 C28 179.9(4) . . . . ?
C25 C24 C29 C28 -0.3(5) . . . . ?
C14 C1 C6 C7 -0.3(6) . . . . ?
C2 C1 C6 C7 176.1(4) . . . . ?
C14 C1 C6 C5 -178.6(4) . . . . ?
C2 C1 C6 C5 -2.3(6) . . . . ?
C9 C8 C7 C6 -178.1(4) . . . . ?
C13 C8 C7 C6 0.8(6) . . . . ?
C5 C6 C7 C8 177.5(5) . . . . ?
C1 C6 C7 C8 -0.8(6) . . . . ?
C39 N6 C40 C45 176.6(5) . . . . ?
C39 N6 C40 C41 -3.6(9) . . . . ?
C47 N7 C49 O3 0.6(9) . . . . ?
C48 N7 C49 O3 -173.7(6) . . . . ?
C17 C22 C21 C20 -0.8(7) . . . . ?
C37 C36 C31 C30 1.6(6) . . . . ?
C35 C36 C31 C30 179.7(4) . . . . ?
C37 C36 C31 C32 -177.2(4) . . . . ?
C35 C36 C31 C32 0.9(6) . . . . ?
C32 C31 C30 C29 178.2(5) . . . . ?
C36 C31 C30 C29 -0.6(7) . . . . ?
C28 C29 C30 C31 -178.9(4) . . . . ?
C24 C29 C30 C31 -1.3(7) . . . . ?
C37 C24 C25 C26 -179.1(4) . . . . ?
C29 C24 C25 C26 1.1(6) . . . . ?
C37 C36 C35 C34 177.1(5) . . . . ?
C31 C36 C35 C34 -0.9(7) . . . . ?
C13 C12 C11 C10 -0.1(7) . . . . ?
C22 C21 C20 C19 -0.4(8) . . . . ?
C22 C21 C20 O1 179.7(5) . . . . ?
C23 O1 C20 C21 -6.5(9) . . . . ?
C23 O1 C20 C19 173.7(6) . . . . ?
C7 C8 C9 C10 178.1(5) . . . . ?
C13 C8 C9 C10 -0.8(6) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C21 C20 C19 C18 0.8(8) . . . . ?
O1 C20 C19 C18 -179.4(5) . . . . ?
C45 C40 C41 C42 0.2(9) . . . . ?
N6 C40 C41 C42 -179.6(6) . . . . ?
C8 C9 C10 C11 2.4(8) . . . . ?
C12 C11 C10 C9 -1.9(7) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C30 C29 C28 C27 178.0(5) . . . . ?
C24 C29 C28 C27 0.4(7) . . . . ?
C24 C25 C26 C27 -2.0(8) . . . . ?
C36 C35 C34 C33 0.0(9) . . . . ?
C40 C41 C42 C43 1.9(11) . . . . ?
C29 C28 C27 C26 -1.3(9) . . . . ?
C25 C26 C27 C28 2.1(9) . . . . ?
C7 C6 C5 C4 -176.8(5) . . . . ?
C1 C6 C5 C4 1.5(8) . . . . ?
C41 C40 C45 C44 -2.6(11) . . . . ?
N6 C40 C45 C44 177.2(7) . . . . ?
C30 C31 C32 C33 -178.8(6) . . . . ?
C36 C31 C32 C33 -0.1(9) . . . . ?
C6 C5 C4 C3 0.0(10) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C41 C42 C43 C44 -1.6(13) . . . . ?
C41 C42 C43 O2 178.3(7) . . . . ?
C46 O2 C43 C44 6.8(15) . . . . ?
C46 O2 C43 C42 -173.1(10) . . . . ?
C31 C32 C33 C34 -0.8(10) . . . . ?
C35 C34 C33 C32 0.9(10) . . . . ?
C42 C43 C44 C45 -0.8(14) . . . . ?
O2 C43 C44 C45 179.4(8) . . . . ?
C40 C45 C44 C43 3.0(14) . . . . ?
C54 N9 C55 O5 -41(7) . . . . ?
C53 N9 C55 O5 157(5) . . . . ?
C50 N8 C52 O4 174.8(17) . . . . ?
C51 N8 C52 O4 8(4) . . . . ?

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.071


# start Validation Reply Form
_vrf_PLAT260_4OCH3_ZnATU         
;
PROBLEM: Large Average Ueq of Residue Including        O4      0.427 Check 
RESPONSE: There is disorder in dimethyl formamide solvent molcules 
and the disordered solvent molecules has large elipsoid at room 
temperature
;
_vrf_PLAT413_4OCH3_ZnATU         
;
PROBLEM: Short Inter XH3 .. XHn     H46A     ..H50B     .       1.91 Ang.  
RESPONSE: Due to large elipsoid in the disordered solvent molecule 
the hydrogen atoms are also not placed at correct positions
;
# end Validation Reply Form
####################################################################### 
# 
# 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_4-OCH3_HATU
_database_code_depnum_ccdc_archive 'CCDC 2346246'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H19 N3 O S'
_chemical_formula_weight         385.47

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   8.1754(6)
_cell_length_b                   19.3485(14)
_cell_length_c                   23.8411(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3771.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.51

_exptl_crystal_description       neddle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.191
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            84142
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_full        25.038
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3327
_reflns_number_gt                2428
_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-2019/1 (Sheldrick, 2019)'
_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)+(0.0477P)²+1.6049P] 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         3327
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
S1 S 0.18981(8) 0.44224(3) 0.45181(2) 0.04762(19) Uani 1 1 d . . . . .
O1 O 0.82440(19) 0.25648(8) 0.40037(6) 0.0532(4) Uani 1 1 d . . . . .
N2 N 0.1349(2) 0.44523(9) 0.56033(6) 0.0419(5) Uani 1 1 d . . . . .
H2 H 0.044735 0.465890 0.552340 0.050 Uiso 1 1 calc R U . . .
N1 N 0.1778(2) 0.43449(9) 0.61590(7) 0.0421(5) Uani 1 1 d . . . . .
N3 N 0.3645(2) 0.38782(11) 0.53512(7) 0.0531(5) Uani 1 1 d . . . . .
H3 H 0.379611 0.382941 0.570601 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0976(2) 0.45890(10) 0.71237(8) 0.0347(5) Uani 1 1 d . . . . .
C13 C 0.1762(3) 0.40424(10) 0.74170(8) 0.0365(5) Uani 1 1 d . . . . .
C15 C 0.0796(3) 0.46039(11) 0.65147(8) 0.0391(5) Uani 1 1 d . . . . .
H15 H -0.012702 0.482437 0.637330 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1811(3) 0.40641(11) 0.80166(8) 0.0401(5) Uani 1 1 d . . . . .
C1 C 0.0265(3) 0.51443(11) 0.74251(8) 0.0377(5) Uani 1 1 d . . . . .
C16 C 0.2338(3) 0.42349(11) 0.51891(8) 0.0364(5) Uani 1 1 d . . . . .
C20 C 0.7171(3) 0.29249(11) 0.43373(8) 0.0406(5) Uani 1 1 d . . . . .
C17 C 0.4821(3) 0.35687(12) 0.49845(8) 0.0421(5) Uani 1 1 d . . . . .
C6 C 0.0344(3) 0.51590(11) 0.80236(8) 0.0419(5) Uani 1 1 d . . . . .
C12 C 0.2488(3) 0.34585(11) 0.71483(9) 0.0429(5) Uani 1 1 d . . . . .
H12 H 0.246561 0.342687 0.675914 0.051 Uiso 1 1 calc R U . . .
C7 C 0.1106(3) 0.46147(12) 0.82996(9) 0.0471(6) Uani 1 1 d . . . . .
H7 H 0.114600 0.462002 0.868946 0.056 Uiso 1 1 calc R U . . .
C18 C 0.6365(3) 0.38365(12) 0.49520(9) 0.0482(6) Uani 1 1 d . . . . .
H18 H 0.662213 0.423567 0.515049 0.058 Uiso 1 1 calc R U . . .
C2 C -0.0524(3) 0.57174(12) 0.71610(9) 0.0483(6) Uani 1 1 d . . . . .
H2A H -0.060378 0.572606 0.677191 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7553(3) 0.35183(12) 0.46255(9) 0.0476(6) Uani 1 1 d . . . . .
H19 H 0.859840 0.370542 0.460210 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3209(3) 0.29494(12) 0.74511(11) 0.0510(6) Uani 1 1 d . . . . .
H11 H 0.366886 0.257408 0.726513 0.061 Uiso 1 1 calc R U . . .
C22 C 0.4444(3) 0.29738(13) 0.46894(9) 0.0490(6) Uani 1 1 d . . . . .
H22 H 0.339302 0.279094 0.470853 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2599(3) 0.35124(13) 0.83097(9) 0.0519(6) Uani 1 1 d . . . . .
H9 H 0.264297 0.352577 0.869937 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5614(3) 0.26515(12) 0.43678(9) 0.0469(6) Uani 1 1 d . . . . .
H21 H 0.535709 0.225055 0.417156 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3278(3) 0.29765(13) 0.80401(10) 0.0550(7) Uani 1 1 d . . . . .
H10 H 0.378909 0.262555 0.824076 0.066 Uiso 1 1 calc R U . . .
C5 C -0.0331(3) 0.57269(14) 0.83221(10) 0.0560(7) Uani 1 1 d . . . . .
H5 H -0.027296 0.573469 0.871166 0.067 Uiso 1 1 calc R U . . .
C3 C -0.1156(3) 0.62467(13) 0.74593(11) 0.0584(7) Uani 1 1 d . . . . .
H3A H -0.166518 0.661040 0.727337 0.070 Uiso 1 1 calc R U . . .
C4 C -0.1054(3) 0.62544(14) 0.80489(11) 0.0628(7) Uani 1 1 d . . . . .
H4 H -0.148602 0.662378 0.824984 0.075 Uiso 1 1 calc R U . . .
C23 C 0.9846(4) 0.28283(16) 0.39503(13) 0.0777(9) Uani 1 1 d . . . . .
H23A H 1.047649 0.252895 0.371277 0.117 Uiso 1 1 calc R U . . .
H23B H 1.034827 0.285307 0.431381 0.117 Uiso 1 1 calc R U . . .
H23C H 0.980419 0.328205 0.378811 0.117 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
S1 C16 1.679(2) . ?
O1 C20 1.374(2) . ?
O1 C23 1.411(3) . ?
N2 C16 1.344(3) . ?
N2 N1 1.386(2) . ?
N2 H2 0.8600 . ?
N1 C15 1.271(3) . ?
N3 C16 1.330(3) . ?
N3 C17 1.431(3) . ?
N3 H3 0.8600 . ?
C14 C1 1.417(3) . ?
C14 C13 1.421(3) . ?
C14 C15 1.460(3) . ?
C13 C12 1.428(3) . ?
C13 C8 1.431(3) . ?
C15 H15 0.9300 . ?
C8 C7 1.386(3) . ?
C8 C9 1.430(3) . ?
C1 C6 1.429(3) . ?
C1 C2 1.429(3) . ?
C20 C19 1.374(3) . ?
C20 C21 1.380(3) . ?
C17 C18 1.367(3) . ?
C17 C22 1.384(3) . ?
C6 C7 1.390(3) . ?
C6 C5 1.421(3) . ?
C12 C11 1.356(3) . ?
C12 H12 0.9300 . ?
C7 H7 0.9300 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9300 . ?
C2 C3 1.350(3) . ?
C2 H2A 0.9300 . ?
C19 H19 0.9300 . ?
C11 C10 1.406(3) . ?
C11 H11 0.9300 . ?
C22 C21 1.376(3) . ?
C22 H22 0.9300 . ?
C9 C10 1.340(3) . ?
C9 H9 0.9300 . ?
C21 H21 0.9300 . ?
C10 H10 0.9300 . ?
C5 C4 1.347(4) . ?
C5 H5 0.9300 . ?
C3 C4 1.408(3) . ?
C3 H3A 0.9300 . ?
C4 H4 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C20 O1 C23 117.49(19) . . ?
C16 N2 N1 120.23(18) . . ?
C16 N2 H2 119.9 . . ?
N1 N2 H2 119.9 . . ?
C15 N1 N2 114.77(18) . . ?
C16 N3 C17 125.42(17) . . ?
C16 N3 H3 117.3 . . ?
C17 N3 H3 117.3 . . ?
C1 C14 C13 120.02(18) . . ?
C1 C14 C15 116.61(18) . . ?
C13 C14 C15 123.34(18) . . ?
C14 C13 C12 123.78(18) . . ?
C14 C13 C8 118.83(19) . . ?
C12 C13 C8 117.38(19) . . ?
N1 C15 C14 126.3(2) . . ?
N1 C15 H15 116.8 . . ?
C14 C15 H15 116.8 . . ?
C7 C8 C9 121.54(19) . . ?
C7 C8 C13 119.8(2) . . ?
C9 C8 C13 118.6(2) . . ?
C14 C1 C6 120.18(19) . . ?
C14 C1 C2 123.37(18) . . ?
C6 C1 C2 116.43(19) . . ?
N3 C16 N2 115.61(18) . . ?
N3 C16 S1 124.13(16) . . ?
N2 C16 S1 120.26(16) . . ?
O1 C20 C19 124.6(2) . . ?
O1 C20 C21 115.1(2) . . ?
C19 C20 C21 120.2(2) . . ?
C18 C17 C22 119.5(2) . . ?
C18 C17 N3 119.8(2) . . ?
C22 C17 N3 120.6(2) . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 C1 118.6(2) . . ?
C5 C6 C1 119.9(2) . . ?
C11 C12 C13 121.1(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C8 C7 C6 122.56(19) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 H2A 119.0 . . ?
C1 C2 H2A 119.0 . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C21 C22 C17 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C10 C9 C8 122.0(2) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C9 C10 C11 119.4(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C16 N2 N1 C15 176.4(2) . . . . ?
C1 C14 C13 C12 179.01(19) . . . . ?
C15 C14 C13 C12 1.4(3) . . . . ?
C1 C14 C13 C8 0.3(3) . . . . ?
C15 C14 C13 C8 -177.34(19) . . . . ?
N2 N1 C15 C14 -177.81(19) . . . . ?
C1 C14 C15 N1 151.2(2) . . . . ?
C13 C14 C15 N1 -31.1(3) . . . . ?
C14 C13 C8 C7 -0.4(3) . . . . ?
C12 C13 C8 C7 -179.2(2) . . . . ?
C14 C13 C8 C9 179.86(19) . . . . ?
C12 C13 C8 C9 1.1(3) . . . . ?
C13 C14 C1 C6 0.4(3) . . . . ?
C15 C14 C1 C6 178.18(19) . . . . ?
C13 C14 C1 C2 179.0(2) . . . . ?
C15 C14 C1 C2 -3.2(3) . . . . ?
C17 N3 C16 N2 176.9(2) . . . . ?
C17 N3 C16 S1 -3.6(3) . . . . ?
N1 N2 C16 N3 4.6(3) . . . . ?
N1 N2 C16 S1 -174.91(15) . . . . ?
C23 O1 C20 C19 -0.6(3) . . . . ?
C23 O1 C20 C21 179.0(2) . . . . ?
C16 N3 C17 C18 109.9(3) . . . . ?
C16 N3 C17 C22 -74.3(3) . . . . ?
C14 C1 C6 C7 -1.0(3) . . . . ?
C2 C1 C6 C7 -179.7(2) . . . . ?
C14 C1 C6 C5 178.2(2) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C14 C13 C12 C11 -179.4(2) . . . . ?
C8 C13 C12 C11 -0.7(3) . . . . ?
C9 C8 C7 C6 179.5(2) . . . . ?
C13 C8 C7 C6 -0.2(3) . . . . ?
C5 C6 C7 C8 -178.3(2) . . . . ?
C1 C6 C7 C8 0.9(3) . . . . ?
C22 C17 C18 C19 0.1(3) . . . . ?
N3 C17 C18 C19 175.97(19) . . . . ?
C14 C1 C2 C3 -178.4(2) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
O1 C20 C19 C18 -179.8(2) . . . . ?
C21 C20 C19 C18 0.6(3) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C13 C12 C11 C10 -0.2(3) . . . . ?
C18 C17 C22 C21 0.3(3) . . . . ?
N3 C17 C22 C21 -175.5(2) . . . . ?
C7 C8 C9 C10 179.7(2) . . . . ?
C13 C8 C9 C10 -0.5(3) . . . . ?
C17 C22 C21 C20 -0.3(3) . . . . ?
O1 C20 C21 C22 -179.8(2) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C12 C11 C10 C9 0.8(4) . . . . ?
C7 C6 C5 C4 179.4(2) . . . . ?
C1 C6 C5 C4 0.2(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C6 C5 C4 C3 0.3(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?

_refine_diff_density_max         0.273
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_23Cl_ZnATUP2
_database_code_depnum_ccdc_archive 'CCDC 2346250'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H30 Cl10 N6 S2 Zn'
_chemical_formula_weight         1150.75

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'
Cl Cl 0.1484 0.1585 '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'
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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 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'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   25.202(2)
_cell_length_b                   9.4183(9)
_cell_length_c                   20.248(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4806.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    144(2)
_cell_measurement_reflns_used    9247
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.02

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    1.196
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      144(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            103212
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_full        25.037
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4244
_reflns_number_gt                3771
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0866P)²+26.8514P] 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         4244
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1734
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.750000 0.750000 0.46850(4) 0.0251(2) Uani 1 2 d S T P . .
S1 S 0.66878(5) 0.79875(13) 0.50967(6) 0.0298(3) Uani 1 1 d . . . . .
Cl2 Cl 0.38450(5) 0.60000(16) 0.43411(7) 0.0418(4) Uani 1 1 d . . . . .
Cl1 Cl 0.47682(5) 0.81364(14) 0.46957(7) 0.0418(4) Uani 1 1 d . . . . .
Cl4 Cl 0.62870(10) 0.7258(3) 0.22739(16) 0.1026(9) Uani 1 1 d . . . . .
Cl3 Cl 0.55701(14) 0.5236(3) 0.1771(2) 0.1411(14) Uani 1 1 d . . . . .
Cl5 Cl 0.52308(13) 0.7234(5) 0.27404(12) 0.1614(19) Uani 1 1 d . . . . .
N2 N 0.65836(14) 0.6013(4) 0.40901(19) 0.0242(8) Uani 1 1 d . . . . .
N1 N 0.71354(14) 0.6038(4) 0.40917(18) 0.0247(8) Uani 1 1 d . . . . .
N3 N 0.58310(15) 0.6942(4) 0.4566(2) 0.0288(9) Uani 1 1 d . . . . .
H3 H 0.570916 0.768778 0.477976 0.035 Uiso 1 1 calc R U . . .
C17 C 0.54408(17) 0.6031(5) 0.4321(2) 0.0242(9) Uani 1 1 d . . . . .
C16 C 0.63744(17) 0.6862(5) 0.4528(2) 0.0239(9) Uani 1 1 d . . . . .
C18 C 0.55442(18) 0.4705(5) 0.4051(2) 0.0265(10) Uani 1 1 d . . . . .
H18 H 0.590069 0.439691 0.399950 0.032 Uiso 1 1 calc R U . . .
C13 C 0.72148(18) 0.4460(5) 0.2524(2) 0.0274(10) Uani 1 1 d . . . . .
C1 C 0.67997(17) 0.3093(5) 0.3415(2) 0.0258(10) Uani 1 1 d . . . . .
C14 C 0.71199(17) 0.4243(5) 0.3199(2) 0.0253(9) Uani 1 1 d . . . . .
C22 C 0.49098(18) 0.6458(5) 0.4388(2) 0.0275(10) Uani 1 1 d . . . . .
C6 C 0.65399(19) 0.2233(5) 0.2931(3) 0.0302(10) Uani 1 1 d . . . . .
C2 C 0.67480(19) 0.2716(5) 0.4095(2) 0.0293(10) Uani 1 1 d . . . . .
H2 H 0.692599 0.325999 0.442220 0.035 Uiso 1 1 calc R U . . .
C15 C 0.73720(17) 0.5212(5) 0.3680(2) 0.0270(10) Uani 1 1 d . . . . .
H15 H 0.774889 0.522601 0.368532 0.032 Uiso 1 1 calc R U . . .
C21 C 0.45025(18) 0.5542(6) 0.4211(2) 0.0301(11) Uani 1 1 d . . . . .
C12 C 0.7567(2) 0.5538(5) 0.2284(2) 0.0321(11) Uani 1 1 d . . . . .
H12 H 0.773682 0.615820 0.258771 0.039 Uiso 1 1 calc R U . . .
C19 C 0.51337(19) 0.3832(5) 0.3857(2) 0.0331(11) Uani 1 1 d . . . . .
H19 H 0.521190 0.293696 0.366352 0.040 Uiso 1 1 calc R U . . .
C8 C 0.6954(2) 0.3578(5) 0.2044(2) 0.0321(11) Uani 1 1 d . . . . .
C20 C 0.4611(2) 0.4235(6) 0.3938(2) 0.0357(12) Uani 1 1 d . . . . .
H20 H 0.433063 0.362099 0.380833 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6611(2) 0.2524(5) 0.2263(3) 0.0345(11) Uani 1 1 d . . . . .
H7 H 0.641888 0.198484 0.194665 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6447(2) 0.1586(5) 0.4279(3) 0.0360(11) Uani 1 1 d . . . . .
H3A H 0.641957 0.134511 0.473354 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6215(2) 0.1077(5) 0.3157(3) 0.0382(12) Uani 1 1 d . . . . .
H5 H 0.602573 0.052424 0.284302 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7661(2) 0.5684(6) 0.1623(3) 0.0398(12) Uani 1 1 d . . . . .
H11 H 0.790320 0.638879 0.147428 0.048 Uiso 1 1 calc R U . . .
C9 C 0.7058(2) 0.3822(6) 0.1359(2) 0.0398(12) Uani 1 1 d . . . . .
H9 H 0.687658 0.327185 0.103749 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6172(2) 0.0759(6) 0.3802(3) 0.0399(12) Uani 1 1 d . . . . .
H4 H 0.595742 -0.001790 0.393867 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7407(2) 0.4812(6) 0.1162(3) 0.0418(13) Uani 1 1 d . . . . .
H10 H 0.748254 0.492010 0.070494 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5757(3) 0.6187(8) 0.2470(4) 0.065(2) Uani 1 1 d . . . . .
H23 H 0.586195 0.551222 0.282851 0.079 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 N1 2.046(4) . ?
Zn1 N1 2.046(4) 2_665 ?
Zn1 S1 2.2573(12) . ?
Zn1 S1 2.2573(12) 2_665 ?
S1 C16 1.753(5) . ?
Cl2 C21 1.732(5) . ?
Cl1 C22 1.736(5) . ?
Cl4 C23 1.721(8) . ?
Cl3 C23 1.740(9) . ?
Cl5 C23 1.740(8) . ?
N2 C16 1.305(6) . ?
N2 N1 1.391(5) . ?
N1 C15 1.287(6) . ?
N3 C16 1.374(6) . ?
N3 C17 1.396(6) . ?
N3 H3 0.8800 . ?
C17 C18 1.388(7) . ?
C17 C22 1.404(6) . ?
C18 C19 1.379(7) . ?
C18 H18 0.9500 . ?
C13 C14 1.403(7) . ?
C13 C12 1.434(7) . ?
C13 C8 1.437(7) . ?
C1 C14 1.420(6) . ?
C1 C2 1.429(7) . ?
C1 C6 1.430(7) . ?
C14 C15 1.477(6) . ?
C22 C21 1.388(7) . ?
C6 C7 1.391(7) . ?
C6 C5 1.438(7) . ?
C2 C3 1.360(7) . ?
C2 H2 0.9500 . ?
C15 H15 0.9500 . ?
C21 C20 1.376(7) . ?
C12 C11 1.366(7) . ?
C12 H12 0.9500 . ?
C19 C20 1.381(7) . ?
C19 H19 0.9500 . ?
C8 C7 1.388(7) . ?
C8 C9 1.430(7) . ?
C20 H20 0.9500 . ?
C7 H7 0.9500 . ?
C3 C4 1.422(8) . ?
C3 H3A 0.9500 . ?
C5 C4 1.344(8) . ?
C5 H5 0.9500 . ?
C11 C10 1.399(8) . ?
C11 H11 0.9500 . ?
C9 C10 1.343(8) . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C23 H23 1.0000 . ?

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
N1 Zn1 N1 108.1(2) . 2_665 ?
N1 Zn1 S1 86.94(11) . . ?
N1 Zn1 S1 119.16(11) 2_665 . ?
N1 Zn1 S1 119.16(11) . 2_665 ?
N1 Zn1 S1 86.93(11) 2_665 2_665 ?
S1 Zn1 S1 136.66(7) . 2_665 ?
C16 S1 Zn1 92.48(15) . . ?
C16 N2 N1 113.1(4) . . ?
C15 N1 N2 116.9(4) . . ?
C15 N1 Zn1 125.4(3) . . ?
N2 N1 Zn1 117.5(3) . . ?
C16 N3 C17 130.4(4) . . ?
C16 N3 H3 114.8 . . ?
C17 N3 H3 114.8 . . ?
C18 C17 N3 124.1(4) . . ?
C18 C17 C22 118.3(4) . . ?
N3 C17 C22 117.5(4) . . ?
N2 C16 N3 118.3(4) . . ?
N2 C16 S1 129.4(3) . . ?
N3 C16 S1 112.3(3) . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C14 C13 C12 122.6(4) . . ?
C14 C13 C8 119.8(4) . . ?
C12 C13 C8 117.6(4) . . ?
C14 C1 C2 122.6(4) . . ?
C14 C1 C6 118.8(4) . . ?
C2 C1 C6 118.6(4) . . ?
C13 C14 C1 120.5(4) . . ?
C13 C14 C15 118.6(4) . . ?
C1 C14 C15 120.8(4) . . ?
C21 C22 C17 120.1(4) . . ?
C21 C22 Cl1 120.4(4) . . ?
C17 C22 Cl1 119.4(4) . . ?
C7 C6 C1 119.7(4) . . ?
C7 C6 C5 122.2(5) . . ?
C1 C6 C5 118.1(5) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
N1 C15 C14 126.9(4) . . ?
N1 C15 H15 116.5 . . ?
C14 C15 H15 116.5 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 Cl2 118.2(4) . . ?
C22 C21 Cl2 120.9(4) . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C18 C19 C20 121.2(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C7 C8 C9 122.6(5) . . ?
C7 C8 C13 118.9(4) . . ?
C9 C8 C13 118.6(5) . . ?
C21 C20 C19 118.9(5) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C8 C7 C6 122.0(5) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C2 C3 C4 121.0(5) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C10 C9 C8 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
Cl4 C23 Cl3 108.9(4) . . ?
Cl4 C23 Cl5 109.4(5) . . ?
Cl3 C23 Cl5 110.0(4) . . ?
Cl4 C23 H23 109.5 . . ?
Cl3 C23 H23 109.5 . . ?
Cl5 C23 H23 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
C16 N2 N1 C15 179.0(4) . . . . ?
C16 N2 N1 Zn1 -6.3(5) . . . . ?
C16 N3 C17 C18 9.2(8) . . . . ?
C16 N3 C17 C22 -174.6(4) . . . . ?
N1 N2 C16 N3 179.1(4) . . . . ?
N1 N2 C16 S1 0.0(6) . . . . ?
C17 N3 C16 N2 16.9(7) . . . . ?
C17 N3 C16 S1 -163.8(4) . . . . ?
Zn1 S1 C16 N2 5.1(4) . . . . ?
Zn1 S1 C16 N3 -174.1(3) . . . . ?
N3 C17 C18 C19 176.0(4) . . . . ?
C22 C17 C18 C19 -0.2(7) . . . . ?
C12 C13 C14 C1 -175.1(4) . . . . ?
C8 C13 C14 C1 4.8(6) . . . . ?
C12 C13 C14 C15 3.2(7) . . . . ?
C8 C13 C14 C15 -176.9(4) . . . . ?
C2 C1 C14 C13 171.5(4) . . . . ?
C6 C1 C14 C13 -5.2(6) . . . . ?
C2 C1 C14 C15 -6.7(7) . . . . ?
C6 C1 C14 C15 176.5(4) . . . . ?
C18 C17 C22 C21 2.5(6) . . . . ?
N3 C17 C22 C21 -174.0(4) . . . . ?
C18 C17 C22 Cl1 -177.6(3) . . . . ?
N3 C17 C22 Cl1 5.9(6) . . . . ?
C14 C1 C6 C7 0.9(7) . . . . ?
C2 C1 C6 C7 -176.0(4) . . . . ?
C14 C1 C6 C5 -179.7(4) . . . . ?
C2 C1 C6 C5 3.4(6) . . . . ?
C14 C1 C2 C3 -178.5(4) . . . . ?
C6 C1 C2 C3 -1.7(7) . . . . ?
N2 N1 C15 C14 0.5(7) . . . . ?
Zn1 N1 C15 C14 -173.7(3) . . . . ?
C13 C14 C15 N1 118.5(5) . . . . ?
C1 C14 C15 N1 -63.2(7) . . . . ?
C17 C22 C21 C20 -3.1(7) . . . . ?
Cl1 C22 C21 C20 177.0(4) . . . . ?
C17 C22 C21 Cl2 175.6(3) . . . . ?
Cl1 C22 C21 Cl2 -4.2(6) . . . . ?
C14 C13 C12 C11 177.9(5) . . . . ?
C8 C13 C12 C11 -2.0(7) . . . . ?
C17 C18 C19 C20 -1.4(7) . . . . ?
C14 C13 C8 C7 0.0(7) . . . . ?
C12 C13 C8 C7 179.9(4) . . . . ?
C14 C13 C8 C9 -179.9(4) . . . . ?
C12 C13 C8 C9 0.0(7) . . . . ?
C22 C21 C20 C19 1.5(7) . . . . ?
Cl2 C21 C20 C19 -177.4(4) . . . . ?
C18 C19 C20 C21 0.8(8) . . . . ?
C9 C8 C7 C6 175.5(5) . . . . ?
C13 C8 C7 C6 -4.4(7) . . . . ?
C1 C6 C7 C8 3.9(7) . . . . ?
C5 C6 C7 C8 -175.5(5) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C7 C6 C5 C4 176.4(5) . . . . ?
C1 C6 C5 C4 -3.0(7) . . . . ?
C13 C12 C11 C10 1.6(8) . . . . ?
C7 C8 C9 C10 -177.3(5) . . . . ?
C13 C8 C9 C10 2.6(8) . . . . ?
C6 C5 C4 C3 0.8(8) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
C8 C9 C10 C11 -3.1(8) . . . . ?
C12 C11 C10 C9 1.0(8) . . . . ?

_refine_diff_density_max         1.961
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.112



####################################################################### 
# 
# 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_34Cl_HATU
_database_code_depnum_ccdc_archive 'CCDC 2346253'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         'C22 H15 Cl2 N3 S'
_chemical_formula_sum            'C22 H15 Cl2 N3 S'
_chemical_formula_weight         424.356
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   4.4462(3)
_cell_length_b                   18.6620(14)
_cell_length_c                   22.7605(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1888.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8890
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.18
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6028
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1513 before and 0.0888 after correction.
The Ratio of minimum to maximum transmission is 0.8089.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       needle
_exptl_crystal_F_000             874.077
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9990
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39909
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9991
_diffrn_reflns_theta_full        25.0362
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.10
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.999
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              22
_reflns_limit_k_min              -21
_reflns_limit_l_max              27
_reflns_limit_l_min              -26
_reflns_number_gt                2210
_reflns_number_total             3348
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-beta (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5781
_refine_diff_density_min         -0.5256
_refine_diff_density_rms         0.1240
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.15(5)
_refine_ls_d_res_high            0.8397
_refine_ls_d_res_low             9.7162
_refine_ls_goodness_of_fit_ref   1.1760
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.1760
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+2.5937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1401
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C18(H18), C7(H7), C12(H12), C11(H11), C10(H10), C9(H9),
 C2(H2a), C3(H3a), C4(H4), C5(H5), C15(H15), N3(H3), N2(H2)
;
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_refinement_flags_posn
S1 S 0.6151(4) 0.34063(9) 0.45231(7) 0.0663(5) Uani 1.000000 .
Cl2 Cl 1.4293(4) 0.67213(9) 0.47220(8) 0.0756(6) Uani 1.000000 .
Cl1 Cl 1.1818(5) 0.65816(10) 0.60223(8) 0.0828(6) Uani 1.000000 .
N3 N 0.6045(11) 0.4376(2) 0.54126(18) 0.0439(12) Uani 1.000000 .
N1 N 0.2151(10) 0.3676(2) 0.60308(18) 0.0414(11) Uani 1.000000 .
N2 N 0.3023(10) 0.3417(2) 0.54863(18) 0.0479(12) Uani 1.000000 .
C13 C -0.3129(12) 0.2907(3) 0.7101(2) 0.0369(13) Uani 1.000000 .
C14 C -0.1124(12) 0.3434(3) 0.6872(2) 0.0366(12) Uani 1.000000 .
C15 C 0.0125(12) 0.3304(3) 0.6292(2) 0.0427(15) Uani 1.000000 .
C6 C -0.1517(13) 0.4090(3) 0.7811(2) 0.0449(15) Uani 1.000000 .
C1 C -0.0340(13) 0.4042(3) 0.7230(2) 0.0403(14) Uani 1.000000 .
C16 C 0.5081(13) 0.3761(3) 0.5162(2) 0.0424(15) Uani 1.000000 .
C18 C 0.8911(14) 0.5411(3) 0.5637(2) 0.0453(14) Uani 1.000000 .
C17 C 0.8148(13) 0.4896(3) 0.5228(2) 0.0411(14) Uani 1.000000 .
C8 C -0.4224(15) 0.2972(3) 0.7690(2) 0.0455(15) Uani 1.000000 .
C7 C -0.3371(13) 0.3559(3) 0.8023(2) 0.0493(15) Uani 1.000000 .
C12 C -0.4117(14) 0.2296(3) 0.6782(2) 0.0467(14) Uani 1.000000 .
C20 C 1.1994(13) 0.6009(3) 0.4929(3) 0.0476(15) Uani 1.000000 .
C22 C 0.9359(14) 0.4942(3) 0.4669(2) 0.0500(15) Uani 1.000000 .
C5 C -0.0706(15) 0.4698(3) 0.8165(3) 0.0568(17) Uani 1.000000 .
C11 C -0.6015(14) 0.1810(3) 0.7019(3) 0.0552(16) Uani 1.000000 .
C2 C 0.1546(15) 0.4612(3) 0.7033(2) 0.0515(16) Uani 1.000000 .
C19 C 1.0852(15) 0.5965(3) 0.5492(3) 0.0503(15) Uani 1.000000 .
C21 C 1.1258(15) 0.5497(3) 0.4523(3) 0.0561(17) Uani 1.000000 .
C4 C 0.1091(15) 0.5216(3) 0.7961(3) 0.0577(17) Uani 1.000000 .
C9 C -0.6234(15) 0.2449(3) 0.7920(3) 0.0550(17) Uani 1.000000 .
C3 C 0.2255(15) 0.5179(3) 0.7385(3) 0.0590(18) Uani 1.000000 .
C10 C -0.7105(14) 0.1886(3) 0.7600(3) 0.0579(17) Uani 1.000000 .
H22 H 0.8888(14) 0.4596(3) 0.4390(2) 0.0600(18) Uiso 1.000000 R
H21 H 1.2046(15) 0.5525(3) 0.4145(3) 0.067(2) Uiso 1.000000 R
H18 H 0.8115(14) 0.5385(3) 0.6014(2) 0.0543(17) Uiso 1.000000 R
H7 H -0.4082(13) 0.3597(3) 0.8406(2) 0.0592(18) Uiso 1.000000 R
H12 H -0.3439(14) 0.2229(3) 0.6399(2) 0.0560(17) Uiso 1.000000 R
H11 H -0.6616(14) 0.1417(3) 0.6796(3) 0.0662(19) Uiso 1.000000 R
H10 H -0.8413(14) 0.1548(3) 0.7757(3) 0.069(2) Uiso 1.000000 R
H9 H -0.6956(15) 0.2500(3) 0.8301(3) 0.066(2) Uiso 1.000000 R
H2a H 0.2316(15) 0.4596(3) 0.6654(2) 0.0618(19) Uiso 1.000000 R
H3a H 0.3503(15) 0.5541(3) 0.7245(3) 0.071(2) Uiso 1.000000 R
H4 H 0.1577(15) 0.5603(3) 0.8200(3) 0.069(2) Uiso 1.000000 R
H5 H -0.1451(15) 0.4732(3) 0.8545(3) 0.068(2) Uiso 1.000000 R
H15 H -0.0623(12) 0.2910(3) 0.6089(2) 0.0512(17) Uiso 1.000000 R
H3 H 0.5224(11) 0.4468(2) 0.57464(18) 0.0527(14) Uiso 1.000000 R
H2 H 0.2229(10) 0.3029(2) 0.53543(18) 0.0574(14) Uiso 1.000000 R


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
S1 C16 1.668(5) . ?
Cl2 C20 1.742(6) . ?
Cl1 C19 1.722(6) . ?
N3 C16 1.351(6) . ?
N3 C17 1.412(7) . ?
N3 H3 0.8600 . ?
N1 N2 1.385(5) . ?
N1 C15 1.283(6) . ?
N2 C16 1.340(6) . ?
N2 H2 0.8600 . ?
C13 C14 1.426(7) . ?
C13 C8 1.431(7) . ?
C13 C12 1.422(7) . ?
C14 C15 1.453(7) . ?
C14 C1 1.438(7) . ?
C15 H15 0.9300 . ?
C6 C1 1.425(7) . ?
C6 C7 1.376(7) . ?
C6 C5 1.438(7) . ?
C1 C2 1.426(7) . ?
C18 C17 1.380(7) . ?
C18 C19 1.387(8) . ?
C18 H18 0.9300 . ?
C17 C22 1.385(7) . ?
C8 C7 1.385(7) . ?
C8 C9 1.423(8) . ?
C7 H7 0.9300 . ?
C12 C11 1.352(7) . ?
C12 H12 0.9300 . ?
C20 C19 1.381(8) . ?
C20 C21 1.368(8) . ?
C22 C21 1.377(8) . ?
C22 H22 0.9300 . ?
C5 C4 1.337(8) . ?
C5 H5 0.9300 . ?
C11 C10 1.416(8) . ?
C11 H11 0.9300 . ?
C2 C3 1.364(7) . ?
C2 H2a 0.9300 . ?
C21 H21 0.9300 . ?
C4 C3 1.412(8) . ?
C4 H4 0.9300 . ?
C9 C10 1.336(8) . ?
C9 H9 0.9300 . ?
C3 H3a 0.9300 . ?
C10 H10 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
C17 N3 C16 132.0(5) . . ?
H3 N3 C16 114.0(3) . . ?
H3 N3 C17 114.0(3) . . ?
C15 N1 N2 115.0(4) . . ?
C16 N2 N1 121.1(4) . . ?
H2 N2 N1 119.5(3) . . ?
H2 N2 C16 119.5(3) . . ?
C8 C13 C14 119.8(5) . . ?
C12 C13 C14 124.0(5) . . ?
C12 C13 C8 116.2(5) . . ?
C15 C14 C13 117.1(5) . . ?
C1 C14 C13 119.2(5) . . ?
C1 C14 C15 123.6(5) . . ?
C14 C15 N1 126.8(5) . . ?
H15 C15 N1 116.6(3) . . ?
H15 C15 C14 116.6(3) . . ?
C7 C6 C1 120.0(5) . . ?
C5 C6 C1 118.5(6) . . ?
C5 C6 C7 121.4(5) . . ?
C6 C1 C14 119.1(5) . . ?
C2 C1 C14 123.6(5) . . ?
C2 C1 C6 117.4(5) . . ?
N3 C16 S1 127.9(5) . . ?
N2 C16 S1 119.0(4) . . ?
N2 C16 N3 113.1(5) . . ?
C19 C18 C17 120.8(5) . . ?
H18 C18 C17 119.6(3) . . ?
H18 C18 C19 119.6(3) . . ?
C18 C17 N3 116.2(5) . . ?
C22 C17 N3 125.0(5) . . ?
C22 C17 C18 118.8(5) . . ?
C7 C8 C13 119.1(6) . . ?
C9 C8 C13 120.0(5) . . ?
C9 C8 C7 120.9(5) . . ?
C8 C7 C6 122.8(5) . . ?
H7 C7 C6 118.6(3) . . ?
H7 C7 C8 118.6(3) . . ?
C11 C12 C13 121.8(5) . . ?
H12 C12 C13 119.1(3) . . ?
H12 C12 C11 119.1(3) . . ?
C19 C20 Cl2 120.8(5) . . ?
C21 C20 Cl2 119.4(5) . . ?
C21 C20 C19 119.8(5) . . ?
C21 C22 C17 120.4(6) . . ?
H22 C22 C17 119.8(3) . . ?
H22 C22 C21 119.8(3) . . ?
C4 C5 C6 121.7(6) . . ?
H5 C5 C6 119.1(4) . . ?
H5 C5 C4 119.1(4) . . ?
C10 C11 C12 121.2(6) . . ?
H11 C11 C12 119.4(3) . . ?
H11 C11 C10 119.4(4) . . ?
C3 C2 C1 122.1(6) . . ?
H2a C2 C1 119.0(3) . . ?
H2a C2 C3 119.0(4) . . ?
C18 C19 Cl1 119.1(5) . . ?
C20 C19 Cl1 121.3(5) . . ?
C20 C19 C18 119.6(5) . . ?
C22 C21 C20 120.6(6) . . ?
H21 C21 C20 119.7(4) . . ?
H21 C21 C22 119.7(3) . . ?
C3 C4 C5 120.4(6) . . ?
H4 C4 C5 119.8(4) . . ?
H4 C4 C3 119.8(4) . . ?
C10 C9 C8 121.4(6) . . ?
H9 C9 C8 119.3(3) . . ?
H9 C9 C10 119.3(4) . . ?
C4 C3 C2 119.8(6) . . ?
H3a C3 C2 120.1(4) . . ?
H3a C3 C4 120.1(4) . . ?
C9 C10 C11 119.3(6) . . ?
H10 C10 C11 120.3(4) . . ?
H10 C10 C9 120.3(4) . . ?

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
S1 C16 N3 C17 0.2(7) . . . . ?
S1 C16 N2 N1 177.4(4) . . . . ?
Cl2 C20 C19 Cl1 -3.7(5) . . . . ?
Cl2 C20 C19 C18 176.9(5) . . . . ?
Cl2 C20 C21 C22 -177.7(5) . . . . ?
Cl1 C19 C18 C17 -178.3(4) . . . . ?
Cl1 C19 C20 C21 177.9(5) . . . . ?
N3 C16 N2 N1 -2.5(6) . . . . ?
N3 C17 C18 C19 -177.0(5) . . . . ?
N3 C17 C22 C21 176.0(6) . . . . ?
N1 C15 C14 C13 -173.5(5) . . . . ?
N1 C15 C14 C1 3.7(6) . . . . ?
C13 C14 C1 C6 1.9(6) . . . . ?
C13 C14 C1 C2 -177.4(5) . . . . ?
C13 C8 C7 C6 0.3(6) . . . . ?
C13 C8 C9 C10 1.0(6) . . . . ?
C13 C12 C11 C10 -0.2(7) . . . . ?
C14 C1 C6 C7 0.1(6) . . . . ?
C14 C1 C6 C5 179.7(5) . . . . ?
C14 C1 C2 C3 -179.7(6) . . . . ?
C6 C1 C2 C3 0.9(6) . . . . ?
C6 C7 C8 C9 -177.7(6) . . . . ?
C6 C5 C4 C3 0.0(7) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C18 C17 C22 C21 -0.9(6) . . . . ?
C18 C19 C20 C21 -1.5(7) . . . . ?
C17 C22 C21 C20 0.5(7) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C12 C11 C10 C9 -0.1(7) . . . . ?
C5 C4 C3 C2 -0.0(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
