# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_90K
_database_code_depnum_ccdc_archive 'CCDC 2214726'
loop_
_audit_author_name
_audit_author_address
'zheng tang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-10-23 deposited with the CCDC.	2022-11-27 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 N4 S2 Zn'
_chemical_formula_sum            'C16 H18 N4 S2 Zn'
_chemical_formula_weight         395.83
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   19.4675(8)
_cell_length_b                   39.9414(14)
_cell_length_c                   4.8733(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3789.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6886
_cell_measurement_temperature    90.00(10)
_cell_measurement_theta_max      29.6610
_cell_measurement_theta_min      4.1140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13590
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.622
_diffrn_reflns_theta_min         3.708
_diffrn_ambient_temperature      90.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                2281
_reflns_number_total             2440
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2440
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0968
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+80.1662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.2285
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.92(7)
 0.08(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C4B-C7B \\sim C7A-C4A
 with sigma of 0.02
 C7A-C8A \\sim C8B-C7B
 with sigma of 0.02
 Zn1-N2A \\sim Zn1-N2B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N2A \\sim C6A \\sim C5A \\sim C4A \\sim C3A \\sim C2A \\sim C8A \\sim C7A \\sim
N2B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 Zn1, N2A, C6A, C5A, C4A, C3A, C2A, C8A, C7A, N2B, C2B, C3B, C4B, C5B, C6B,
 C7B, C8B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: N2A(0.73061) C6A(0.73061) H6A(0.73061) C5A(0.73061) H5A(0.73061)
 C4A(0.73061) C3A(0.73061) H3A(0.73061) C2A(0.73061) H2A(0.73061) C8A(0.73061)
 H8AA(0.73061) H8AB(0.73061) H8AC(0.73061) C7A(0.73061) H7AA(0.73061)
 H7AB(0.73061) N2B(0.26939) C2B(0.26939) H2B(0.26939) C3B(0.26939) H3B(0.26939)
 C4B(0.26939) C5B(0.26939) H5B(0.26939) C6B(0.26939) H6B(0.26939) C7B(0.26939)
 H7BA(0.26939) H7BB(0.26939) C8B(0.26939) H8BA(0.26939) H8BB(0.26939)
 H8BC(0.26939)
7.a Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C7B(H7BA,H7BB)
7.b Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C5A(H5A), C3A(H3A), C2A(H2A), C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B)
7.c Fitted hexagon refined as free rotating group:
 N2A(C6A,C5A,C4A,C3A,C2A), N2B(C2B,C3B,C4B,C5B,C6B)
7.d Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC)
;
_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 0.250000 0.750000 0.6582(4) 0.0511(5) Uani 1 2 d DS T P . .
S1 S 0.40385(16) 0.81965(7) 1.1380(10) 0.0645(9) Uani 1 1 d . . . . .
N2A N 0.3091(5) 0.7194(3) 0.423(3) 0.042(2) Uani 0.7306 1 d DG U P A 1
C6A C 0.2823(4) 0.6889(3) 0.338(3) 0.046(3) Uani 0.7306 1 d G U P A 1
H6A H 0.238453 0.681875 0.401533 0.055 Uiso 0.7306 1 calc R U P A 1
C5A C 0.3195(4) 0.6686(2) 0.160(2) 0.051(2) Uani 0.7306 1 d G U P A 1
H5A H 0.301168 0.647753 0.102233 0.061 Uiso 0.7306 1 calc R U P A 1
C4A C 0.3836(5) 0.6789(2) 0.067(2) 0.053(2) Uani 0.7306 1 d DG U P A 1
C3A C 0.4105(4) 0.7094(2) 0.152(2) 0.052(2) Uani 0.7306 1 d G U P A 1
H3A H 0.454317 0.716470 0.088070 0.063 Uiso 0.7306 1 calc R U P A 1
C2A C 0.3732(5) 0.7297(2) 0.329(2) 0.049(3) Uani 0.7306 1 d G U P A 1
H2A H 0.391602 0.750592 0.387371 0.059 Uiso 0.7306 1 calc R U P A 1
N1 N 0.3120(7) 0.7799(2) 0.846(2) 0.064(3) Uani 1 1 d . . . . .
C1 C 0.3516(7) 0.7967(3) 0.970(2) 0.051(3) Uani 1 1 d . . . . .
C8A C 0.4723(9) 0.6369(4) 0.018(5) 0.068(4) Uani 0.7306 1 d D U P A 1
H8AA H 0.498397 0.622295 -0.105320 0.102 Uiso 0.7306 1 calc R U P A 1
H8AB H 0.446663 0.623156 0.149784 0.102 Uiso 0.7306 1 calc R U P A 1
H8AC H 0.504085 0.651561 0.117810 0.102 Uiso 0.7306 1 calc R U P A 1
C7A C 0.4235(9) 0.6576(4) -0.144(4) 0.065(3) Uani 0.7306 1 d D U P A 1
H7AA H 0.391706 0.643143 -0.249436 0.078 Uiso 0.7306 1 calc R U P A 1
H7AB H 0.448717 0.672158 -0.274218 0.078 Uiso 0.7306 1 calc R U P A 1
N2B N 0.3175(15) 0.7216(8) 0.444(9) 0.045(3) Uani 0.2694 1 d DG U P A 2
C2B C 0.3854(16) 0.7307(6) 0.398(8) 0.049(3) Uani 0.2694 1 d G U P A 2
H2B H 0.400381 0.752762 0.439291 0.059 Uiso 0.2694 1 calc R U P A 2
C3B C 0.4315(11) 0.7075(7) 0.292(7) 0.053(3) Uani 0.2694 1 d G U P A 2
H3B H 0.477997 0.713654 0.261276 0.064 Uiso 0.2694 1 calc R U P A 2
C4B C 0.4097(12) 0.6751(6) 0.232(7) 0.054(3) Uani 0.2694 1 d DG U P A 2
C5B C 0.3417(13) 0.6661(6) 0.278(7) 0.048(3) Uani 0.2694 1 d G U P A 2
H5B H 0.326745 0.643988 0.236970 0.057 Uiso 0.2694 1 calc R U P A 2
C6B C 0.2956(11) 0.6893(9) 0.384(8) 0.045(3) Uani 0.2694 1 d G U P A 2
H6B H 0.249128 0.683096 0.414986 0.054 Uiso 0.2694 1 calc R U P A 2
C7B C 0.440(2) 0.6477(10) 0.040(9) 0.061(4) Uani 0.2694 1 d D U P A 2
H7BA H 0.490336 0.651532 0.037911 0.073 Uiso 0.2694 1 calc R U P A 2
H7BB H 0.432989 0.626151 0.136508 0.073 Uiso 0.2694 1 calc R U P A 2
C8B C 0.421(3) 0.6413(13) -0.250(10) 0.068(7) Uani 0.2694 1 d D U P A 2
H8BA H 0.433730 0.660635 -0.362574 0.102 Uiso 0.2694 1 calc R U P A 2
H8BB H 0.370967 0.637853 -0.262004 0.102 Uiso 0.2694 1 calc R U P A 2
H8BC H 0.444597 0.621320 -0.316462 0.102 Uiso 0.2694 1 calc R U P A 2


_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 N2A 2.033(7) 14_565 ?
Zn1 N2A 2.033(7) . ?
Zn1 N1 1.929(10) 14_565 ?
Zn1 N1 1.929(10) . ?
Zn1 N2B 2.025(17) 14_565 ?
Zn1 N2B 2.025(17) . ?
S1 C1 1.597(12) . ?
N2A C6A 1.3900 . ?
N2A C2A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.3900 . ?
C4A C3A 1.3900 . ?
C4A C7A 1.545(18) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
N1 C1 1.186(15) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8A C7A 1.49(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
N2B C2B 1.3900 . ?
N2B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C7B 1.56(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.48(3) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 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
N2A Zn1 N2A 111.2(8) . 14_565 ?
N1 Zn1 N2A 106.6(5) 14_565 14_565 ?
N1 Zn1 N2A 104.6(5) 14_565 . ?
N1 Zn1 N2A 104.6(5) . 14_565 ?
N1 Zn1 N2A 106.6(5) . . ?
N1 Zn1 N1 123.3(7) . 14_565 ?
N1 Zn1 N2B 107.7(12) 14_565 . ?
N1 Zn1 N2B 100.7(11) . . ?
N1 Zn1 N2B 107.7(12) . 14_565 ?
N1 Zn1 N2B 100.7(11) 14_565 14_565 ?
N2B Zn1 N2B 118(3) 14_565 . ?
C6A N2A Zn1 118.8(6) . . ?
C6A N2A C2A 120.0 . . ?
C2A N2A Zn1 121.0(6) . . ?
N2A C6A H6A 120.0 . . ?
C5A C6A N2A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A C7A 120.4(9) . . ?
C3A C4A C7A 119.5(9) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
N2A C2A H2A 120.0 . . ?
C3A C2A N2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1 N1 Zn1 176.2(9) . . ?
N1 C1 S1 179.0(12) . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
C4A C7A H7AA 110.6 . . ?
C4A C7A H7AB 110.6 . . ?
C8A C7A C4A 105.8(16) . . ?
C8A C7A H7AA 110.6 . . ?
C8A C7A H7AB 110.6 . . ?
H7AA C7A H7AB 108.7 . . ?
C2B N2B Zn1 123.6(19) . . ?
C2B N2B C6B 120.0 . . ?
C6B N2B Zn1 115.5(19) . . ?
N2B C2B H2B 120.0 . . ?
C3B C2B N2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.00(7) . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C7B 132(3) . . ?
C5B C4B C7B 106(3) . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
N2B C6B H6B 120.0 . . ?
C5B C6B N2B 120.00(6) . . ?
C5B C6B H6B 120.0 . . ?
C4B C7B H7BA 105.7 . . ?
C4B C7B H7BB 105.7 . . ?
H7BA C7B H7BB 106.1 . . ?
C8B C7B C4B 127(4) . . ?
C8B C7B H7BA 105.7 . . ?
C8B C7B H7BB 105.7 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2A C6A C5A 175.2(9) . . . . ?
Zn1 N2A C2A C3A -175.1(10) . . . . ?
Zn1 N2B C2B C3B 169(3) . . . . ?
Zn1 N2B C6B C5B -169(3) . . . . ?
N2A C6A C5A C4A 0.0 . . . . ?
C6A N2A C2A C3A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C6A C5A C4A C7A -176.3(13) . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C5A C4A C7A C8A -96.7(13) . . . . ?
C4A C3A C2A N2A 0.0 . . . . ?
C3A C4A C7A C8A 87.0(14) . . . . ?
C2A N2A C6A C5A 0.0 . . . . ?
C7A C4A C3A C2A 176.3(13) . . . . ?
N2B C2B C3B C4B 0.0 . . . . ?
C2B N2B C6B C5B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C7B 159(4) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C7B C8B -94(5) . . . . ?
C4B C5B C6B N2B 0.0 . . . . ?
C5B C4B C7B C8B 67(5) . . . . ?
C6B N2B C2B C3B 0.0 . . . . ?
C7B C4B C5B C6B -164(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.92(7)
2 0.08(7)

####################################################################### 
# 
# 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_340K
_database_code_depnum_ccdc_archive 'CCDC 2214732'
loop_
_audit_author_name
_audit_author_address
'zheng tang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-10-23 deposited with the CCDC.	2022-11-27 downloaded from the CCDC.
;
_audit_creation_date             2021-09-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 N4 S2 Zn'
_chemical_formula_sum            'C16 H18 N4 S2 Zn'
_chemical_formula_weight         395.83
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   19.129(2)
_cell_length_b                   39.567(5)
_cell_length_c                   5.3374(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4039.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1963
_cell_measurement_temperature    340.0
_cell_measurement_theta_max      21.5060
_cell_measurement_theta_min      3.9940
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.536
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5963
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.654
_diffrn_reflns_theta_min         3.753
_diffrn_ambient_temperature      340.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.651
_reflns_Friedel_fraction_full    0.907
_reflns_Friedel_fraction_max     0.730
_reflns_number_gt                1157
_reflns_number_total             2163
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 392 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2163
_refine_ls_number_restraints     206
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      0.923
_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)+(0.0674P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8A-C7A
 1.53 with sigma of 0.02
 C8A-C7A = C8B-C7B
 1.52 with sigma of 0.02
 C7B-C4A = C7A-C4A
 1.5 with sigma of 0.02
 C7A-C4A
 1.5 with sigma of 0.02
 C4B-C7B = C7A-C4A
 1.5 with sigma of 0.02
 C8B-C7B = C8A-C7A
 1.52 with sigma of 0.02
3. Restrained planarity
 C7A, C4A, C3A, C2A, N2A, C6A, C5A
 with sigma of 0.1
 C4A, C3A, C2A, N2A, C6A, C5A, C7B
 with sigma of 0.1
4. Rigid bond restraints
 Zn1, N1, N2A, N2B, C1, C2A, C6A, C2B, C6B, C3A, C5A, C5B, S1, C3B, C4A, C4B,
 C7A, C7B, C8B, C8A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Rigid body (RIGU) restrains
 Zn1, N1, N2A, N2B, C1, C2A, C6A, C2B, C6B, C3A, C5A, C5B, S1, C3B, C4A, C4B,
 C7A, C7B, C8B, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C7A)=Sof(H7BA)=Sof(H7BB)=Sof(C8A)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=1-FVAR(1)
 Sof(C7B)=Sof(H7BC)=Sof(H7BD)=Sof(C8B)=Sof(H8BD)=Sof(H8BE)=Sof(H8BF)=FVAR(1)
 Sof(C4A)=Sof(C3A)=Sof(H3B)=Sof(C2A)=Sof(H2B)=Sof(N2A)=Sof(C6A)=Sof(H6B)=
 Sof(C5A)=Sof(H5B)=1-FVAR(2)
 Sof(C4B)=Sof(C3B)=Sof(H3BA)=Sof(C2B)=Sof(H2BA)=Sof(N2B)=Sof(C6B)=Sof(H6BA)=
 Sof(C5B)=Sof(H5BA)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C7A(H7BA,H7BB), C7B(H7BC,H7BD)
7.b Aromatic/amide H refined with riding coordinates:
 C3A(H3B), C2A(H2B), C6A(H6B), C5A(H5B), C3B(H3BA), C2B(H2BA), C6B(H6BA),
 C5B(H5BA)
7.c Fitted hexagon refined as free rotating group:
 C4A(C3A,C2A,N2A,C6A,C5A), C4B(C3B,C2B,N2B,C6B,C5B)
7.d Idealised Me refined as rotating group:
 C8A(H8BA,H8BB,H8BC), C8B(H8BD,H8BE,H8BF)
;
_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 -0.750000 -0.750000 -1.64610(15) 0.1220(4) Uani 1 2 d S TU P . .
S1 S -0.90334(11) -0.68212(6) -2.0885(6) 0.2001(11) Uani 1 1 d . U . . .
N1 N -0.8117(3) -0.72076(16) -1.8258(11) 0.159(2) Uani 1 1 d . U . . .
C1 C -0.8515(3) -0.70448(16) -1.9314(11) 0.1333(15) Uani 1 1 d . U . . .
C4A C -0.5983(8) -0.6853(5) -1.139(3) 0.125(5) Uani 0.50(3) 1 d DG U P A 1
C3A C -0.6660(8) -0.6744(4) -1.188(3) 0.150(6) Uani 0.50(3) 1 d G U P A 1
H3B H -0.682057 -0.654205 -1.119504 0.181 Uiso 0.50(3) 1 calc R U P A 1
C2A C -0.7097(6) -0.6936(5) -1.340(3) 0.101(4) Uani 0.50(3) 1 d G U P A 1
H2B H -0.754995 -0.686282 -1.372600 0.122 Uiso 0.50(3) 1 calc R U P A 1
N2A N -0.6857(8) -0.7237(5) -1.443(3) 0.103(4) Uani 0.50(3) 1 d G U P A 1
C6A C -0.6179(9) -0.7346(4) -1.394(4) 0.143(6) Uani 0.50(3) 1 d G U P A 1
H6B H -0.601868 -0.754738 -1.462621 0.172 Uiso 0.50(3) 1 calc R U P A 1
C5A C -0.5742(8) -0.7154(5) -1.242(4) 0.148(6) Uani 0.50(3) 1 d G U P A 1
H5B H -0.528929 -0.722661 -1.209525 0.178 Uiso 0.50(3) 1 calc R U P A 1
C7A C -0.5459(9) -0.6663(7) -0.989(4) 0.211(13) Uani 0.43(2) 1 d D U P A 1
H7BA H -0.513354 -0.656049 -1.105718 0.253 Uiso 0.43(2) 1 calc R U P A 1
H7BB H -0.519620 -0.682819 -0.892765 0.253 Uiso 0.43(2) 1 calc R U P A 1
C8A C -0.5689(14) -0.6394(7) -0.812(6) 0.220(14) Uani 0.43(2) 1 d D U P A 1
H8BA H -0.537214 -0.620637 -0.820627 0.330 Uiso 0.43(2) 1 calc R U P A 1
H8BB H -0.569338 -0.648225 -0.644026 0.330 Uiso 0.43(2) 1 calc R U P A 1
H8BC H -0.615108 -0.631997 -0.855892 0.330 Uiso 0.43(2) 1 calc R U P A 1
C7B C -0.5801(9) -0.6558(5) -0.874(4) 0.202(8) Uani 0.57(2) 1 d D U P A 2
H7BC H -0.611846 -0.640792 -0.786274 0.242 Uiso 0.57(2) 1 calc R U P A 2
H7BD H -0.558552 -0.671265 -0.756682 0.242 Uiso 0.57(2) 1 calc R U P A 2
C8B C -0.5293(10) -0.6375(5) -1.019(4) 0.211(8) Uani 0.57(2) 1 d D U P A 2
H8BD H -0.552617 -0.621713 -1.126253 0.317 Uiso 0.57(2) 1 calc R U P A 2
H8BE H -0.502673 -0.653107 -1.118255 0.317 Uiso 0.57(2) 1 calc R U P A 2
H8BF H -0.498468 -0.625567 -0.907641 0.317 Uiso 0.57(2) 1 calc R U P A 2
C4B C -0.6176(10) -0.6751(4) -1.099(3) 0.166(8) Uani 0.50(3) 1 d DG U P A 2
C3B C -0.6825(9) -0.6648(4) -1.188(3) 0.154(6) Uani 0.50(3) 1 d G U P A 2
H3BA H -0.700572 -0.643924 -1.141967 0.184 Uiso 0.50(3) 1 calc R U P A 2
C2B C -0.7203(7) -0.6858(5) -1.347(4) 0.171(9) Uani 0.50(3) 1 d G U P A 2
H2BA H -0.763755 -0.678996 -1.406662 0.205 Uiso 0.50(3) 1 calc R U P A 2
N2B N -0.6933(8) -0.7171(4) -1.416(3) 0.103(3) Uani 0.50(3) 1 d G U P A 2
C6B C -0.6284(9) -0.7273(4) -1.327(4) 0.121(4) Uani 0.50(3) 1 d G U P A 2
H6BA H -0.610313 -0.748211 -1.373136 0.145 Uiso 0.50(3) 1 calc R U P A 2
C5B C -0.5905(8) -0.7063(4) -1.168(4) 0.138(6) Uani 0.50(3) 1 d G U P A 2
H5BA H -0.547128 -0.713139 -1.108441 0.166 Uiso 0.50(3) 1 calc R U P A 2


_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 1.911(6) . ?
Zn1 N1 1.912(6) 14_335 ?
Zn1 N2A 1.943(10) . ?
Zn1 N2A 1.943(19) 14_335 ?
Zn1 N2B 2.09(3) 14_335 ?
Zn1 N2B 2.093(13) . ?
S1 C1 1.572(7) . ?
N1 C1 1.144(7) . ?
C4A C3A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C7A 1.486(12) . ?
C3A H3B 0.9300 . ?
C3A C2A 1.3900 . ?
C2A H2B 0.9300 . ?
C2A N2A 1.3900 . ?
N2A C6A 1.3900 . ?
C6A H6B 0.9300 . ?
C6A C5A 1.3900 . ?
C5A H5B 0.9300 . ?
C7A H7BA 0.9700 . ?
C7A H7BB 0.9700 . ?
C7A C8A 1.493(15) . ?
C8A H8BA 0.9600 . ?
C8A H8BB 0.9600 . ?
C8A H8BC 0.9600 . ?
C7B H7BC 0.9700 . ?
C7B H7BD 0.9700 . ?
C7B C8B 1.435(16) . ?
C7B C4B 1.591(18) . ?
C8B H8BD 0.9600 . ?
C8B H8BE 0.9600 . ?
C8B H8BF 0.9600 . ?
C4B C3B 1.3900 . ?
C4B C5B 1.3900 . ?
C3B H3BA 0.9300 . ?
C3B C2B 1.3900 . ?
C2B H2BA 0.9300 . ?
C2B N2B 1.3900 . ?
N2B C6B 1.3900 . ?
C6B H6BA 0.9300 . ?
C6B C5B 1.3900 . ?
C5B H5BA 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
N1 Zn1 N1 119.8(4) . 14_335 ?
N1 Zn1 N2A 110.3(12) 14_335 14_335 ?
N1 Zn1 N2A 102.3(6) 14_335 . ?
N1 Zn1 N2A 102.3(12) . 14_335 ?
N1 Zn1 N2A 110.3(6) . . ?
N1 Zn1 N2B 103.8(5) . . ?
N1 Zn1 N2B 110.5(12) . 14_335 ?
N1 Zn1 N2B 110.5(5) 14_335 . ?
N1 Zn1 N2B 103.8(12) 14_335 14_335 ?
N2A Zn1 N2A 112.1(17) 14_335 . ?
N2A Zn1 N2B 8(2) 14_335 14_335 ?
N2A Zn1 N2B 109.5(8) . 14_335 ?
N2B Zn1 N2B 108.2(17) . 14_335 ?
C1 N1 Zn1 176.4(6) . . ?
N1 C1 S1 177.0(6) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C7A 125.0(14) . . ?
C5A C4A C7A 115.0(14) . . ?
C4A C3A H3B 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C2A C3A H3B 120.0 . . ?
C3A C2A H2B 120.0 . . ?
C3A C2A N2A 120.0 . . ?
N2A C2A H2B 120.0 . . ?
C2A N2A Zn1 118.1(8) . . ?
C6A N2A Zn1 121.9(8) . . ?
C6A N2A C2A 120.0 . . ?
N2A C6A H6B 120.0 . . ?
N2A C6A C5A 120.0 . . ?
C5A C6A H6B 120.0 . . ?
C4A C5A H5B 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5B 120.0 . . ?
C4A C7A H7BA 107.3 . . ?
C4A C7A H7BB 107.3 . . ?
C4A C7A C8A 120.2(17) . . ?
H7BA C7A H7BB 106.9 . . ?
C8A C7A H7BA 107.3 . . ?
C8A C7A H7BB 107.3 . . ?
C7A C8A H8BA 109.5 . . ?
C7A C8A H8BB 109.5 . . ?
C7A C8A H8BC 109.5 . . ?
H8BA C8A H8BB 109.5 . . ?
H8BA C8A H8BC 109.5 . . ?
H8BB C8A H8BC 109.5 . . ?
H7BC C7B H7BD 109.8 . . ?
C8B C7B H7BC 112.1 . . ?
C8B C7B H7BD 112.1 . . ?
C8B C7B C4B 98.2(18) . . ?
C4B C7B H7BC 112.1 . . ?
C4B C7B H7BD 112.1 . . ?
C7B C8B H8BD 109.5 . . ?
C7B C8B H8BE 109.5 . . ?
C7B C8B H8BF 109.5 . . ?
H8BD C8B H8BE 109.5 . . ?
H8BD C8B H8BF 109.5 . . ?
H8BE C8B H8BF 109.5 . . ?
C3B C4B C7B 121.4(14) . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B C7B 117.3(14) . . ?
C4B C3B H3BA 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C2B C3B H3BA 120.0 . . ?
C3B C2B H2BA 120.0 . . ?
N2B C2B C3B 120.0 . . ?
N2B C2B H2BA 120.0 . . ?
C2B N2B Zn1 121.1(9) . . ?
C2B N2B C6B 120.0 . . ?
C6B N2B Zn1 118.9(9) . . ?
N2B C6B H6BA 120.0 . . ?
N2B C6B C5B 120.0 . . ?
C5B C6B H6BA 120.0 . . ?
C4B C5B H5BA 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5BA 120.0 . . ?

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 N2A C6A C5A -178.4(12) . . . . ?
Zn1 N2B C6B C5B -178.2(12) . . . . ?
C4A C3A C2A N2A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C7A C8A 20(3) . . . . ?
C3A C2A N2A Zn1 178.5(12) . . . . ?
C3A C2A N2A C6A 0.0 . . . . ?
C2A N2A C6A C5A 0.0 . . . . ?
N2A C6A C5A C4A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C5A C4A C7A C8A -163(3) . . . . ?
C7A C4A C3A C2A 177.5(11) . . . . ?
C7A C4A C5A C6A -177.7(10) . . . . ?
C7B C4B C3B C2B -166.8(15) . . . . ?
C7B C4B C5B C6B 167.3(15) . . . . ?
C8B C7B C4B C3B -103.7(17) . . . . ?
C8B C7B C4B C5B 89.2(17) . . . . ?
C4B C3B C2B N2B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C2B N2B Zn1 178.2(12) . . . . ?
C3B C2B N2B C6B 0.0 . . . . ?
C2B N2B C6B C5B 0.0 . . . . ?
N2B C6B C5B C4B 0.0 . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?


_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_210K
_database_code_depnum_ccdc_archive 'CCDC 2214729'
loop_
_audit_author_name
_audit_author_address
'zheng tang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-10-23 deposited with the CCDC.	2022-11-27 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 N4 S2 Zn'
_chemical_formula_sum            'C16 H18 N4 S2 Zn'
_chemical_formula_weight         395.83
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   19.293(3)
_cell_length_b                   39.904(4)
_cell_length_c                   5.0950(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3922.5(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    209.99(10)
_cell_measurement_theta_max      25.0670
_cell_measurement_theta_min      4.0720
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5381
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.555
_diffrn_reflns_theta_min         3.721
_diffrn_ambient_temperature      209.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                1740
_reflns_number_total             2232
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2232
_refine_ls_number_restraints     365
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+2.0297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1144
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.96(3)
 0.04(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C5B-C8B = C8B-C9B
 1.53 with sigma of 0.02
 C5B-C9B
 2.499 with sigma of 0.04
 Zn1-N2B \\sim Zn1-N2A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N2A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C8A \\sim C7A \\sim
N2B \\sim C7B \\sim C6B \\sim C5B \\sim C4B \\sim C3B \\sim C9B \\sim C8B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 N2A, C2A, C3A, C4A, C5A, C6A, C8A, C7A, N2B, C7B, C6B, C5B, C4B, C3B, C9B,
 C8B, Zn1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: N2A(0.57078) C2A(0.57078) H2A(0.57078) C3A(0.57078) H3A(0.57078)
 C4A(0.57078) C5A(0.57078) H5A(0.57078) C6A(0.57078) H6A(0.57078) C8A(0.57078)
 H8AA(0.57078) H8AB(0.57078) H8AC(0.57078) C7A(0.57078) H7AA(0.57078)
 H7AB(0.57078) N2B(0.42922) C7B(0.42922) H7B(0.42922) C6B(0.42922) H6B(0.42922)
 C5B(0.42922) C4B(0.42922) H4B(0.42922) C3B(0.42922) H3B(0.42922) C9B(0.42922)
 H9BA(0.42922) H9BB(0.42922) H9BC(0.42922) C8B(0.42922) H8BA(0.42922)
 H8BB(0.42922)
7.a Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C8B(H8BA,H8BB)
7.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C7B(H7B), C6B(H6B), C4B(H4B), C3B(H3B)
7.c Fitted hexagon refined as free rotating group:
 N2A(C2A,C3A,C4A,C5A,C6A), N2B(C7B,C6B,C5B,C4B,C3B)
7.d Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C9B(H9BA,H9BB,H9BC)
;
_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 0.500000 0.500000 0.68349(12) 0.0708(3) Uani 1 2 d DS T P . .
S1 S 0.65503(11) 0.43152(4) 1.1436(5) 0.1152(7) Uani 1 1 d . . . . .
N2A N 0.4410(6) 0.4693(3) 0.450(2) 0.0612(17) Uani 0.5708 1 d DG U P A 1
C2A C 0.4690(4) 0.4388(3) 0.370(3) 0.080(2) Uani 0.5708 1 d G U P A 1
H2A H 0.512613 0.432015 0.433435 0.096 Uiso 0.5708 1 calc R U P A 1
C3A C 0.4326(4) 0.4184(2) 0.198(2) 0.087(2) Uani 0.5708 1 d G U P A 1
H3A H 0.451565 0.397783 0.143930 0.104 Uiso 0.5708 1 calc R U P A 1
C4A C 0.3682(4) 0.42841(19) 0.1041(16) 0.087(2) Uani 0.5708 1 d G U P A 1
C5A C 0.3402(4) 0.45887(19) 0.1834(16) 0.082(2) Uani 0.5708 1 d G U P A 1
H5A H 0.296609 0.465650 0.120230 0.098 Uiso 0.5708 1 calc R U P A 1
C6A C 0.3766(5) 0.4793(2) 0.3561(17) 0.071(2) Uani 0.5708 1 d G U P A 1
H6A H 0.357655 0.499882 0.409737 0.086 Uiso 0.5708 1 calc R U P A 1
N1 N 0.5617(3) 0.47079(12) 0.8728(10) 0.0924(16) Uani 1 1 d . . . . .
C1 C 0.6021(3) 0.45385(13) 0.9810(10) 0.0768(13) Uani 1 1 d . . . . .
C8A C 0.2773(7) 0.3858(3) 0.043(3) 0.112(3) Uani 0.5708 1 d . U P A 1
H8AA H 0.257139 0.370162 -0.081765 0.168 Uiso 0.5708 1 calc R U P A 1
H8AB H 0.241003 0.399730 0.116464 0.168 Uiso 0.5708 1 calc R U P A 1
H8AC H 0.300021 0.373438 0.182107 0.168 Uiso 0.5708 1 calc R U P A 1
C7A C 0.3274(7) 0.4067(4) -0.090(4) 0.110(3) Uani 0.5708 1 d . U P A 1
H7AA H 0.303442 0.421226 -0.216017 0.133 Uiso 0.5708 1 calc R U P A 1
H7AB H 0.359747 0.392503 -0.188559 0.133 Uiso 0.5708 1 calc R U P A 1
N2B N 0.4366(7) 0.4716(4) 0.481(4) 0.067(3) Uani 0.4292 1 d DG U P A 2
C7B C 0.3688(7) 0.4820(3) 0.437(3) 0.078(3) Uani 0.4292 1 d G U P A 2
H7B H 0.353906 0.503003 0.498687 0.094 Uiso 0.4292 1 calc R U P A 2
C6B C 0.3231(5) 0.4613(3) 0.302(2) 0.082(3) Uani 0.4292 1 d G U P A 2
H6B H 0.277284 0.468349 0.272216 0.098 Uiso 0.4292 1 calc R U P A 2
C5B C 0.3452(5) 0.4303(3) 0.211(2) 0.085(2) Uani 0.4292 1 d DG U P A 2
C4B C 0.4130(5) 0.4199(3) 0.255(3) 0.079(3) Uani 0.4292 1 d G U P A 2
H4B H 0.427909 0.398902 0.193286 0.095 Uiso 0.4292 1 calc R U P A 2
C3B C 0.4587(5) 0.4406(4) 0.390(4) 0.065(2) Uani 0.4292 1 d G U P A 2
H3B H 0.504532 0.433555 0.419758 0.078 Uiso 0.4292 1 calc R U P A 2
C9B C 0.3230(10) 0.3898(5) -0.161(4) 0.126(5) Uani 0.4292 1 d D U P A 2
H9BA H 0.329341 0.406188 -0.299845 0.190 Uiso 0.4292 1 calc R U P A 2
H9BB H 0.290263 0.372851 -0.218690 0.190 Uiso 0.4292 1 calc R U P A 2
H9BC H 0.367115 0.379278 -0.121584 0.190 Uiso 0.4292 1 calc R U P A 2
C8B C 0.2962(8) 0.4065(5) 0.075(4) 0.111(3) Uani 0.4292 1 d D U P A 2
H8BA H 0.282296 0.389254 0.201530 0.134 Uiso 0.4292 1 calc R U P A 2
H8BB H 0.254327 0.419022 0.026806 0.134 Uiso 0.4292 1 calc R U P A 2


_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 N2A 2.054(6) 2_665 ?
Zn1 N2A 2.054(6) . ?
Zn1 N1 1.925(5) 2_665 ?
Zn1 N1 1.925(5) . ?
Zn1 N2B 1.960(8) 2_665 ?
Zn1 N2B 1.960(8) . ?
S1 C1 1.589(6) . ?
N2A C2A 1.3900 . ?
N2A C6A 1.3900 . ?
C2A H2A 0.9400 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9400 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C7A 1.533(15) . ?
C5A H5A 0.9400 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9400 . ?
N1 C1 1.169(7) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C8A C7A 1.45(2) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
N2B C7B 1.3900 . ?
N2B C3B 1.3900 . ?
C7B H7B 0.9400 . ?
C7B C6B 1.3900 . ?
C6B H6B 0.9400 . ?
C6B C5B 1.3900 . ?
C5B C4B 1.3900 . ?
C5B C8B 1.506(15) . ?
C4B H4B 0.9400 . ?
C4B C3B 1.3900 . ?
C3B H3B 0.9400 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B H9BC 0.9700 . ?
C9B C8B 1.47(2) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 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
N2A Zn1 N2A 109.1(8) . 2_665 ?
N1 Zn1 N2A 105.8(4) 2_665 2_665 ?
N1 Zn1 N2A 105.8(4) . . ?
N1 Zn1 N2A 108.0(4) . 2_665 ?
N1 Zn1 N2A 108.0(4) 2_665 . ?
N1 Zn1 N1 119.9(3) . 2_665 ?
N1 Zn1 N2B 107.4(6) 2_665 2_665 ?
N1 Zn1 N2B 103.1(5) 2_665 . ?
N1 Zn1 N2B 103.1(5) . 2_665 ?
N1 Zn1 N2B 107.4(6) . . ?
N2B Zn1 N2B 116.5(12) 2_665 . ?
C2A N2A Zn1 118.4(6) . . ?
C2A N2A C6A 120.0 . . ?
C6A N2A Zn1 121.5(6) . . ?
N2A C2A H2A 120.0 . . ?
N2A C2A C3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C7A 121.2(7) . . ?
C5A C4A C7A 118.8(7) . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
N2A C6A H6A 120.0 . . ?
C5A C6A N2A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1 N1 Zn1 176.5(5) . . ?
N1 C1 S1 176.7(5) . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
C4A C7A H7AA 109.3 . . ?
C4A C7A H7AB 109.3 . . ?
C8A C7A C4A 111.5(14) . . ?
C8A C7A H7AA 109.3 . . ?
C8A C7A H7AB 109.3 . . ?
H7AA C7A H7AB 108.0 . . ?
C7B N2B Zn1 120.0(8) . . ?
C7B N2B C3B 120.0 . . ?
C3B N2B Zn1 120.0(8) . . ?
N2B C7B H7B 120.0 . . ?
C6B C7B N2B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B C8B 121.4(9) . . ?
C4B C5B C8B 118.5(9) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
N2B C3B H3B 120.0 . . ?
C4B C3B N2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
C5B C8B H8BA 108.3 . . ?
C5B C8B H8BB 108.3 . . ?
C9B C8B C5B 116.1(15) . . ?
C9B C8B H8BA 108.3 . . ?
C9B C8B H8BB 108.3 . . ?
H8BA C8B H8BB 107.4 . . ?

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
Zn1 N2A C2A C3A -175.6(8) . . . . ?
Zn1 N2A C6A C5A 175.5(8) . . . . ?
Zn1 N2B C7B C6B -177.6(13) . . . . ?
Zn1 N2B C3B C4B 177.6(13) . . . . ?
N2A C2A C3A C4A 0.0 . . . . ?
C2A N2A C6A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C7A 178.9(10) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C7A C8A 95.9(12) . . . . ?
C4A C5A C6A N2A 0.0 . . . . ?
C5A C4A C7A C8A -85.2(12) . . . . ?
C6A N2A C2A C3A 0.0 . . . . ?
C7A C4A C5A C6A -178.9(10) . . . . ?
N2B C7B C6B C5B 0.0 . . . . ?
C7B N2B C3B C4B 0.0 . . . . ?
C7B C6B C5B C4B 0.0 . . . . ?
C7B C6B C5B C8B 177.0(14) . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?
C6B C5B C8B C9B 136.6(15) . . . . ?
C5B C4B C3B N2B 0.0 . . . . ?
C4B C5B C8B C9B -46(2) . . . . ?
C3B N2B C7B C6B 0.0 . . . . ?
C8B C5B C4B C3B -177.1(13) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.96(3)
2 0.04(3)

####################################################################### 
# 
# 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_150K
_database_code_depnum_ccdc_archive 'CCDC 2214728'
loop_
_audit_author_name
_audit_author_address
'zheng tang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-10-23 deposited with the CCDC.	2022-11-27 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 N4 S2 Zn'
_chemical_formula_sum            'C16 H18 N4 S2 Zn'
_chemical_formula_weight         395.83
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   19.3601(17)
_cell_length_b                   39.964(3)
_cell_length_c                   4.9941(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3864.0(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4750
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.1640
_cell_measurement_theta_min      4.2170
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.523
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7635
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.552
_diffrn_reflns_theta_min         3.713
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.843
_reflns_number_gt                2031
_reflns_number_total             2397
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2397
_refine_ls_number_restraints     370
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+4.1058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4B-C7B = C7B-C8B
 1.54 with sigma of 0.02
 C4A-C7A = C7A-C8A
 1.54 with sigma of 0.02
 C4B-C8B
 2.516 with sigma of 0.04
 C4A-C8A
 2.516 with sigma of 0.04
 Zn1-N2A \\sim Zn1-N2B
 with sigma of 0.02
 C7A-C4A \\sim C7B-C4B
 with sigma of 0.02
 C8A-C7A \\sim C7B-C8B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N2A \\sim C6A \\sim C2A \\sim C3A \\sim C5A \\sim C4A \\sim C7A \\sim C8A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
N2A \\sim C6A \\sim C2A \\sim C3A \\sim C5A \\sim C4A \\sim C7A \\sim C8A \\sim
N2B \\sim C2B \\sim C6B \\sim C5B \\sim C3B \\sim C4B \\sim C7B \\sim C8B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Zn1, N2A, C6A, C2A, C3A, C5A, C4A, C7A, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C6A, C2A, C3A, C5A, C4A, C7A, C8A, N2B, C2B, C6B, C5B, C3B, C4B, C7B,
 C8B, Zn1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N2A(0.58554) C6A(0.58554) H6A(0.58554) C5A(0.58554) H5A(0.58554)
 C4A(0.58554) C3A(0.58554) H3A(0.58554) C2A(0.58554) H2A(0.58554) C7A(0.58554)
 H7AA(0.58554) H7AB(0.58554) C8A(0.58554) H8AA(0.58554) H8AB(0.58554)
 H8AC(0.58554) N2B(0.41446) C2B(0.41446) H2B(0.41446) C3B(0.41446) H3B(0.41446)
 C4B(0.41446) C5B(0.41446) H5B(0.41446) C6B(0.41446) H6B(0.41446) C7B(0.41446)
 H7BA(0.41446) H7BB(0.41446) C8B(0.41446) H8BA(0.41446) H8BB(0.41446)
 H8BC(0.41446)
6.a Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C7B(H7BA,H7BB)
6.b Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C5A(H5A), C3A(H3A), C2A(H2A), C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B)
6.c Fitted hexagon refined as free rotating group:
 N2A(C6A,C5A,C4A,C3A,C2A), N2B(C2B,C3B,C4B,C5B,C6B)
6.d Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC)
;
_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 0.250000 0.750000 0.66928(14) 0.0561(2) Uani 1 2 d DS T P . .
S1 S 0.40554(7) 0.81861(3) 1.1380(4) 0.0867(5) Uani 1 1 d . . . . .
N2A N 0.3078(4) 0.7179(2) 0.4340(19) 0.0465(16) Uani 0.5855 1 d DG U P A 1
C6A C 0.2802(3) 0.6876(2) 0.3487(19) 0.065(2) Uani 0.5855 1 d G U P A 1
H6A H 0.236220 0.680576 0.411697 0.078 Uiso 0.5855 1 calc R U P A 1
C5A C 0.3169(3) 0.66757(15) 0.1712(15) 0.0657(19) Uani 0.5855 1 d G U P A 1
H5A H 0.298078 0.646875 0.112860 0.079 Uiso 0.5855 1 calc R U P A 1
C4A C 0.3813(3) 0.67784(13) 0.0790(12) 0.0648(16) Uani 0.5855 1 d DG U P A 1
C3A C 0.4089(3) 0.70813(14) 0.1643(13) 0.0628(16) Uani 0.5855 1 d G U P A 1
H3A H 0.452854 0.715147 0.101260 0.075 Uiso 0.5855 1 calc R U P A 1
C2A C 0.3721(4) 0.72815(15) 0.3418(16) 0.0555(18) Uani 0.5855 1 d G U P A 1
H2A H 0.390998 0.748849 0.400096 0.067 Uiso 0.5855 1 calc R U P A 1
N1 N 0.3121(2) 0.77928(10) 0.8604(8) 0.0725(12) Uani 1 1 d . . . . .
C1 C 0.3522(2) 0.79601(10) 0.9720(8) 0.0600(10) Uani 1 1 d . . . . .
C7A C 0.4230(5) 0.6553(3) -0.114(2) 0.089(2) Uani 0.5855 1 d D U P A 1
H7AA H 0.391032 0.640301 -0.211107 0.107 Uiso 0.5855 1 calc R U P A 1
H7AB H 0.447043 0.669470 -0.247135 0.107 Uiso 0.5855 1 calc R U P A 1
C8A C 0.4744(5) 0.6350(2) 0.035(3) 0.096(3) Uani 0.5855 1 d D U P A 1
H8AA H 0.499296 0.620569 -0.090951 0.143 Uiso 0.5855 1 calc R U P A 1
H8AB H 0.450626 0.621207 0.168009 0.143 Uiso 0.5855 1 calc R U P A 1
H8AC H 0.507192 0.649907 0.124988 0.143 Uiso 0.5855 1 calc R U P A 1
N2B N 0.3148(5) 0.7227(3) 0.460(3) 0.050(2) Uani 0.4145 1 d DG U P A 2
C2B C 0.3825(6) 0.7323(2) 0.410(3) 0.067(3) Uani 0.4145 1 d G U P A 2
H2B H 0.398000 0.753895 0.462815 0.081 Uiso 0.4145 1 calc R U P A 2
C3B C 0.4275(4) 0.7105(2) 0.281(2) 0.067(2) Uani 0.4145 1 d G U P A 2
H3B H 0.473736 0.717097 0.246875 0.081 Uiso 0.4145 1 calc R U P A 2
C4B C 0.4047(3) 0.6789(2) 0.2039(18) 0.067(2) Uani 0.4145 1 d DG U P A 2
C5B C 0.3370(4) 0.6693(2) 0.2545(18) 0.057(2) Uani 0.4145 1 d G U P A 2
H5B H 0.321489 0.647719 0.201489 0.068 Uiso 0.4145 1 calc R U P A 2
C6B C 0.2920(4) 0.6911(3) 0.383(3) 0.0424(19) Uani 0.4145 1 d G U P A 2
H6B H 0.245752 0.684516 0.417430 0.051 Uiso 0.4145 1 calc R U P A 2
C7B C 0.4514(7) 0.6531(4) 0.067(3) 0.092(3) Uani 0.4145 1 d D U P A 2
H7BA H 0.498166 0.662835 0.048195 0.111 Uiso 0.4145 1 calc R U P A 2
H7BB H 0.455322 0.633332 0.185307 0.111 Uiso 0.4145 1 calc R U P A 2
C8B C 0.4285(9) 0.6416(5) -0.199(4) 0.113(5) Uani 0.4145 1 d D U P A 2
H8BA H 0.419837 0.661025 -0.314062 0.170 Uiso 0.4145 1 calc R U P A 2
H8BB H 0.385919 0.628557 -0.180315 0.170 Uiso 0.4145 1 calc R U P A 2
H8BC H 0.464496 0.627606 -0.279508 0.170 Uiso 0.4145 1 calc R U P A 2


_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 N2A 2.069(5) . ?
Zn1 N2A 2.069(5) 14_565 ?
Zn1 N1 1.931(4) . ?
Zn1 N1 1.930(4) 14_565 ?
Zn1 N2B 1.963(6) . ?
Zn1 N2B 1.963(6) 14_565 ?
S1 C1 1.603(4) . ?
N2A C6A 1.3900 . ?
N2A C2A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.3900 . ?
C4A C3A 1.3900 . ?
C4A C7A 1.545(10) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
N1 C1 1.166(5) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.482(13) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
N2B C2B 1.3900 . ?
N2B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C7B 1.535(12) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.472(15) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 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
N2A Zn1 N2A 110.8(6) 14_565 . ?
N1 Zn1 N2A 108.6(3) . . ?
N1 Zn1 N2A 108.6(3) 14_565 14_565 ?
N1 Zn1 N2A 104.0(3) 14_565 . ?
N1 Zn1 N2A 104.0(3) . 14_565 ?
N1 Zn1 N1 120.8(3) 14_565 . ?
N1 Zn1 N2B 101.6(4) . . ?
N1 Zn1 N2B 108.9(5) . 14_565 ?
N1 Zn1 N2B 108.9(5) 14_565 . ?
N1 Zn1 N2B 101.6(4) 14_565 14_565 ?
N2B Zn1 N2B 115.8(11) . 14_565 ?
C6A N2A Zn1 120.4(4) . . ?
C6A N2A C2A 120.0 . . ?
C2A N2A Zn1 119.3(4) . . ?
N2A C6A H6A 120.0 . . ?
N2A C6A C5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A C7A 120.2(5) . . ?
C3A C4A C7A 119.8(5) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
N2A C2A H2A 120.0 . . ?
C3A C2A N2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1 N1 Zn1 176.8(4) . . ?
N1 C1 S1 177.4(4) . . ?
C4A C7A H7AA 109.4 . . ?
C4A C7A H7AB 109.4 . . ?
H7AA C7A H7AB 108.0 . . ?
C8A C7A C4A 111.0(9) . . ?
C8A C7A H7AA 109.4 . . ?
C8A C7A H7AB 109.4 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C2B N2B Zn1 123.0(6) . . ?
C2B N2B C6B 120.0 . . ?
C6B N2B Zn1 116.8(6) . . ?
N2B C2B H2B 120.0 . . ?
C3B C2B N2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C7B 123.3(8) . . ?
C5B C4B C7B 116.7(8) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
N2B C6B H6B 120.0 . . ?
C5B C6B N2B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C4B C7B H7BA 108.3 . . ?
C4B C7B H7BB 108.3 . . ?
H7BA C7B H7BB 107.4 . . ?
C8B C7B C4B 115.8(12) . . ?
C8B C7B H7BA 108.3 . . ?
C8B C7B H7BB 108.3 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2A C6A C5A 174.2(7) . . . . ?
Zn1 N2A C2A C3A -174.3(7) . . . . ?
Zn1 N2B C2B C3B 174.1(12) . . . . ?
Zn1 N2B C6B C5B -174.5(11) . . . . ?
N2A C6A C5A C4A 0.0 . . . . ?
C6A N2A C2A C3A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C6A C5A C4A C7A 178.7(8) . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C5A C4A C7A C8A -96.7(8) . . . . ?
C4A C3A C2A N2A 0.0 . . . . ?
C3A C4A C7A C8A 82.0(9) . . . . ?
C2A N2A C6A C5A 0.0 . . . . ?
C7A C4A C3A C2A -178.7(8) . . . . ?
N2B C2B C3B C4B 0.0 . . . . ?
C2B N2B C6B C5B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C7B -178.7(11) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C7B C8B -121.2(13) . . . . ?
C4B C5B C6B N2B 0.0 . . . . ?
C5B C4B C7B C8B 60.0(16) . . . . ?
C6B N2B C2B C3B 0.0 . . . . ?
C7B C4B C5B C6B 178.8(11) . . . . ?


_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_260K
_database_code_depnum_ccdc_archive 'CCDC 2214730'
loop_
_audit_author_name
_audit_author_address
'zheng tang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-10-23 deposited with the CCDC.	2022-11-27 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 N4 S2 Zn'
_chemical_formula_sum            'C16 H18 N4 S2 Zn'
_chemical_formula_weight         395.83
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   19.233(3)
_cell_length_b                   39.824(4)
_cell_length_c                   5.1898(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3975.0(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1583
_cell_measurement_temperature    260.02(10)
_cell_measurement_theta_max      23.6520
_cell_measurement_theta_min      4.3630
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.531
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5394
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.436
_diffrn_reflns_theta_min         3.730
_diffrn_ambient_temperature      260.02(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.873
_reflns_number_gt                1511
_reflns_number_total             2160
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2160
_refine_ls_number_restraints     370
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+0.2477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1291
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.99(2)
 0.01(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C8B-C7B = C7B-C4B
 1.52 with sigma of 0.02
 C4A-C7A = C7A-C8A
 1.52 with sigma of 0.02
 C4A-C8A
 2.483 with sigma of 0.04
 C8B-C4B
 2.483 with sigma of 0.04
 C7A-C8A \\sim C7B-C8B
 with sigma of 0.02
 C7A-C4A \\sim C4B-C7B
 with sigma of 0.02
 Zn1-N2A \\sim Zn1-N2B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N2A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C8A \\sim C8B \\sim
N2B \\sim C6B \\sim C5B \\sim C4B \\sim C3B \\sim C2B \\sim C7A \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 Zn1, N2A, C2A, C3A, C4A, C5A, C6A, C8A, C8B, N2B, C6B, C5B, C4B, C3B, C2B,
 C7A, C7B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: N2A(0.53769) C2A(0.53769) H2A(0.53769) C3A(0.53769) H3A(0.53769)
 C4A(0.53769) C5A(0.53769) H5A(0.53769) C6A(0.53769) H6A(0.53769) C8A(0.53769)
 H8AA(0.53769) H8AB(0.53769) H8AC(0.53769) C8B(0.46231) H8BA(0.46231)
 H8BB(0.46231) H8BC(0.46231) N2B(0.46231) C6B(0.46231) H6B(0.46231)
 C5B(0.46231) H5B(0.46231) C4B(0.46231) C3B(0.46231) H3B(0.46231) C2B(0.46231)
 H2B(0.46231) C7A(0.53769) H7AA(0.53769) H7AB(0.53769) C7B(0.46231)
 H7BA(0.46231) H7BB(0.46231)
7.a Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C7B(H7BA,H7BB)
7.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C6B(H6B), C5B(H5B), C3B(H3B), C2B(H2B)
7.c Fitted hexagon refined as free rotating group:
 N2A(C2A,C3A,C4A,C5A,C6A), N2B(C6B,C5B,C4B,C3B,C2B)
7.d Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC)
;
_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 -0.500000 -0.500000 -1.32073(9) 0.0868(3) Uani 1 2 d DS T P . .
S1 S -0.34532(11) -0.56828(5) -0.8685(6) 0.1450(8) Uani 1 1 d . . . . .
N2A N -0.5576(6) -0.5317(3) -1.551(3) 0.0746(19) Uani 0.5377 1 d DG U P A 1
C2A C -0.5300(5) -0.5623(3) -1.630(3) 0.100(3) Uani 0.5377 1 d G U P A 1
H2A H -0.486873 -0.569219 -1.568682 0.121 Uiso 0.5377 1 calc R U P A 1
C3A C -0.5668(5) -0.5825(3) -1.800(3) 0.107(2) Uani 0.5377 1 d G U P A 1
H3A H -0.548342 -0.603009 -1.852785 0.128 Uiso 0.5377 1 calc R U P A 1
C4A C -0.6313(4) -0.5722(2) -1.892(2) 0.109(2) Uani 0.5377 1 d DG U P A 1
C5A C -0.6589(4) -0.5416(2) -1.8133(19) 0.104(2) Uani 0.5377 1 d G U P A 1
H5A H -0.701999 -0.534698 -1.874595 0.124 Uiso 0.5377 1 calc R U P A 1
C6A C -0.6221(5) -0.5214(2) -1.643(2) 0.088(2) Uani 0.5377 1 d G U P A 1
H6A H -0.640532 -0.500907 -1.590492 0.106 Uiso 0.5377 1 calc R U P A 1
C1 C -0.3975(3) -0.54631(13) -1.0299(12) 0.0945(13) Uani 1 1 d . . . . .
N1 N -0.4384(3) -0.52938(12) -1.1340(12) 0.1161(18) Uani 1 1 d . . . . .
C8A C -0.7210(7) -0.6140(3) -1.965(3) 0.135(4) Uani 0.5377 1 d D U P A 1
H8AA H -0.739638 -0.630046 -2.084772 0.203 Uiso 0.5377 1 calc R U P A 1
H8AB H -0.758146 -0.600728 -1.895219 0.203 Uiso 0.5377 1 calc R U P A 1
H8AC H -0.697827 -0.625696 -1.827631 0.203 Uiso 0.5377 1 calc R U P A 1
C8B C -0.6761(9) -0.6103(5) -2.159(4) 0.149(5) Uani 0.4623 1 d D U P A 2
H8BA H -0.662852 -0.594656 -2.290457 0.223 Uiso 0.4623 1 calc R U P A 2
H8BB H -0.711197 -0.625182 -2.225044 0.223 Uiso 0.4623 1 calc R U P A 2
H8BC H -0.636262 -0.623190 -2.107173 0.223 Uiso 0.4623 1 calc R U P A 2
N2B N -0.5650(7) -0.5272(4) -1.525(4) 0.078(2) Uani 0.4623 1 d DG U P A 2
C6B C -0.6329(7) -0.5170(3) -1.573(3) 0.099(3) Uani 0.4623 1 d G U P A 2
H6B H -0.648642 -0.496489 -1.510436 0.119 Uiso 0.4623 1 calc R U P A 2
C5B C -0.6774(4) -0.5376(3) -1.713(3) 0.103(3) Uani 0.4623 1 d G U P A 2
H5B H -0.722836 -0.530744 -1.745254 0.124 Uiso 0.4623 1 calc R U P A 2
C4B C -0.6539(4) -0.5683(3) -1.806(3) 0.106(2) Uani 0.4623 1 d DG U P A 2
C3B C -0.5860(5) -0.5785(3) -1.758(3) 0.099(3) Uani 0.4623 1 d G U P A 2
H3B H -0.570338 -0.599014 -1.820600 0.118 Uiso 0.4623 1 calc R U P A 2
C2B C -0.5416(5) -0.5579(4) -1.618(4) 0.081(2) Uani 0.4623 1 d G U P A 2
H2B H -0.496142 -0.564759 -1.585782 0.097 Uiso 0.4623 1 calc R U P A 2
C7A C -0.6712(7) -0.5921(4) -2.098(3) 0.131(3) Uani 0.5377 1 d D U P A 1
H7AA H -0.695632 -0.576847 -2.212167 0.158 Uiso 0.5377 1 calc R U P A 1
H7AB H -0.639221 -0.605438 -2.199854 0.158 Uiso 0.5377 1 calc R U P A 1
C7B C -0.7036(7) -0.5922(5) -1.938(4) 0.136(3) Uani 0.4623 1 d D U P A 2
H7BA H -0.719290 -0.608437 -1.811327 0.163 Uiso 0.4623 1 calc R U P A 2
H7BB H -0.743941 -0.579502 -1.993247 0.163 Uiso 0.4623 1 calc R U P A 2


_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 N2A 2.063(7) . ?
Zn1 N2A 2.063(7) 2_445 ?
Zn1 N1 1.926(5) 2_445 ?
Zn1 N1 1.926(5) . ?
Zn1 N2B 1.965(8) 2_445 ?
Zn1 N2B 1.965(8) . ?
S1 C1 1.573(6) . ?
N2A C2A 1.3900 . ?
N2A C6A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C7A 1.537(13) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9300 . ?
C1 N1 1.169(7) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C8A C7A 1.469(15) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C8B C7B 1.457(16) . ?
N2B C6B 1.3900 . ?
N2B C2B 1.3900 . ?
C6B H6B 0.9300 . ?
C6B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
C5B C4B 1.3900 . ?
C4B C3B 1.3900 . ?
C4B C7B 1.510(13) . ?
C3B H3B 0.9300 . ?
C3B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?

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
N2A Zn1 N2A 109.1(9) 2_445 . ?
N1 Zn1 N2A 109.5(4) 2_445 . ?
N1 Zn1 N2A 109.5(4) . 2_445 ?
N1 Zn1 N2A 104.5(4) . . ?
N1 Zn1 N2A 104.5(4) 2_445 2_445 ?
N1 Zn1 N1 119.6(4) . 2_445 ?
N1 Zn1 N2B 109.1(5) 2_445 2_445 ?
N1 Zn1 N2B 102.4(5) 2_445 . ?
N1 Zn1 N2B 102.4(5) . 2_445 ?
N1 Zn1 N2B 109.1(5) . . ?
N2B Zn1 N2B 114.8(13) 2_445 . ?
C2A N2A Zn1 120.1(6) . . ?
C2A N2A C6A 120.0 . . ?
C6A N2A Zn1 119.7(6) . . ?
N2A C2A H2A 120.0 . . ?
N2A C2A C3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C7A 122.1(8) . . ?
C5A C4A C7A 117.7(8) . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
N2A C6A H6A 120.0 . . ?
C5A C6A N2A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
N1 C1 S1 175.3(6) . . ?
C1 N1 Zn1 175.5(6) . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
C6B N2B Zn1 122.2(7) . . ?
C6B N2B C2B 120.0 . . ?
C2B N2B Zn1 117.8(7) . . ?
N2B C6B H6B 120.0 . . ?
C5B C6B N2B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C7B 120.4(8) . . ?
C3B C4B C7B 119.4(9) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
N2B C2B H2B 120.0 . . ?
C3B C2B N2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C4A C7A H7AA 110.1 . . ?
C4A C7A H7AB 110.1 . . ?
C8A C7A C4A 107.8(13) . . ?
C8A C7A H7AA 110.1 . . ?
C8A C7A H7AB 110.1 . . ?
H7AA C7A H7AB 108.5 . . ?
C8B C7B C4B 116.1(13) . . ?
C8B C7B H7BA 108.3 . . ?
C8B C7B H7BB 108.2 . . ?
C4B C7B H7BA 108.3 . . ?
C4B C7B H7BB 108.2 . . ?
H7BA C7B H7BB 107.4 . . ?

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
Zn1 N2A C2A C3A -175.4(10) . . . . ?
Zn1 N2A C6A C5A 175.4(10) . . . . ?
Zn1 N2B C6B C5B -178.6(14) . . . . ?
Zn1 N2B C2B C3B 178.6(13) . . . . ?
N2A C2A C3A C4A 0.0 . . . . ?
C2A N2A C6A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C7A 174.6(11) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C7A C8A 95.8(13) . . . . ?
C4A C5A C6A N2A 0.0 . . . . ?
C5A C4A C7A C8A -89.5(13) . . . . ?
C6A N2A C2A C3A 0.0 . . . . ?
N2B C6B C5B C4B 0.0 . . . . ?
C6B N2B C2B C3B 0.0 . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?
C6B C5B C4B C7B 174.3(15) . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C5B C4B C7B C8B 141.5(16) . . . . ?
C4B C3B C2B N2B 0.0 . . . . ?
C3B C4B C7B C8B -44(2) . . . . ?
C2B N2B C6B C5B 0.0 . . . . ?
C7A C4A C5A C6A -174.8(11) . . . . ?
C7B C4B C3B C2B -174.3(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99(2)
2 0.01(2)

####################################################################### 
# 
# 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_107K
_database_code_depnum_ccdc_archive 'CCDC 2214727'
loop_
_audit_author_name
_audit_author_address
'zheng tang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-10-23 deposited with the CCDC.	2022-11-27 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 N4 S2 Zn'
_chemical_formula_sum            'C16 H18 N4 S2 Zn'
_chemical_formula_weight         395.83
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   19.4649(12)
_cell_length_b                   39.975(3)
_cell_length_c                   4.9043(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3816.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4540
_cell_measurement_temperature    107
_cell_measurement_theta_max      29.0630
_cell_measurement_theta_min      4.0550
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.465
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            10187
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.587
_diffrn_reflns_theta_min         3.706
_diffrn_ambient_temperature      107
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                2136
_reflns_number_total             2366
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2366
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+49.1588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1686
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.92(5)
 0.08(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Zn1-N2B \\sim Zn1-N2A
 with sigma of 0.02
 C4B-C7B \\sim C7A-C4A
 with sigma of 0.02
 C8A-C7A \\sim C7B-C8B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N2A \\sim C6A \\sim C5A \\sim C4A \\sim C3A \\sim C2A \\sim C8A \\sim C7A \\sim
N2B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C8B \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 N2A, C6A, C5A, C4A, C3A, C2A, C8A, C7A, N2B, C2B, C3B, C4B, C5B, C6B, C8B,
 C7B, Zn1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: N2A(0.70815) C6A(0.70815) H6A(0.70815) C5A(0.70815) H5A(0.70815)
 C4A(0.70815) C3A(0.70815) H3A(0.70815) C2A(0.70815) H2A(0.70815) C8A(0.70815)
 H8AA(0.70815) H8AB(0.70815) H8AC(0.70815) C7A(0.70815) H7AA(0.70815)
 H7AB(0.70815) N2B(0.29185) C2B(0.29185) H2B(0.29185) C3B(0.29185) H3B(0.29185)
 C4B(0.29185) C5B(0.29185) H5B(0.29185) C6B(0.29185) H6B(0.29185) C8B(0.29185)
 H8BA(0.29185) H8BB(0.29185) H8BC(0.29185) C7B(0.29185) H7BA(0.29185)
 H7BB(0.29185)
7.a Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C7B(H7BA,H7BB)
7.b Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C5A(H5A), C3A(H3A), C2A(H2A), C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B)
7.c Fitted hexagon refined as free rotating group:
 N2A(C6A,C5A,C4A,C3A,C2A), N2B(C2B,C3B,C4B,C5B,C6B)
7.d Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC)
;
_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 0.500000 0.500000 0.6680(3) 0.0518(4) Uani 1 2 d DS T P . .
S1 S 0.34589(13) 0.56952(6) 1.1460(8) 0.0699(8) Uani 1 1 d . . . . .
N2A N 0.4400(6) 0.4696(3) 0.434(3) 0.0444(19) Uani 0.7081 1 d DG U P A 1
C6A C 0.4675(4) 0.4392(3) 0.350(2) 0.048(2) Uani 0.7081 1 d G U P A 1
H6A H 0.511274 0.432294 0.415548 0.058 Uiso 0.7081 1 calc R U P A 1
C5A C 0.4311(4) 0.41882(19) 0.172(2) 0.055(2) Uani 0.7081 1 d G U P A 1
H5A H 0.449938 0.398038 0.114846 0.065 Uiso 0.7081 1 calc R U P A 1
C4A C 0.3671(4) 0.4289(2) 0.077(2) 0.058(2) Uani 0.7081 1 d DG U P A 1
C3A C 0.3395(4) 0.4593(2) 0.160(2) 0.057(2) Uani 0.7081 1 d G U P A 1
H3A H 0.295768 0.466140 0.094742 0.068 Uiso 0.7081 1 calc R U P A 1
C2A C 0.3759(6) 0.4796(2) 0.338(2) 0.054(2) Uani 0.7081 1 d G U P A 1
H2A H 0.357103 0.500397 0.395445 0.064 Uiso 0.7081 1 calc R U P A 1
N1 N 0.4377(5) 0.5297(2) 0.8552(17) 0.064(2) Uani 1 1 d . . . . .
C1 C 0.3983(5) 0.5467(2) 0.9759(17) 0.052(2) Uani 1 1 d . . . . .
C8A C 0.2772(7) 0.3862(4) 0.026(4) 0.077(4) Uani 0.7081 1 d D U P A 1
H8AA H 0.251658 0.372146 -0.102032 0.116 Uiso 0.7081 1 calc R U P A 1
H8AB H 0.245048 0.400611 0.125914 0.116 Uiso 0.7081 1 calc R U P A 1
H8AC H 0.302165 0.372045 0.155445 0.116 Uiso 0.7081 1 calc R U P A 1
C7A C 0.3264(8) 0.4072(4) -0.125(4) 0.074(3) Uani 0.7081 1 d D U P A 1
H7AA H 0.301390 0.421711 -0.255379 0.089 Uiso 0.7081 1 calc R U P A 1
H7AB H 0.358257 0.392824 -0.230080 0.089 Uiso 0.7081 1 calc R U P A 1
N2B N 0.4354(14) 0.4711(7) 0.450(8) 0.048(3) Uani 0.2919 1 d DG U P A 2
C2B C 0.3682(15) 0.4815(5) 0.405(7) 0.053(3) Uani 0.2919 1 d G U P A 2
H2B H 0.354948 0.503747 0.448360 0.064 Uiso 0.2919 1 calc R U P A 2
C3B C 0.3204(10) 0.4593(5) 0.298(5) 0.058(3) Uani 0.2919 1 d G U P A 2
H3B H 0.274407 0.466367 0.267722 0.069 Uiso 0.2919 1 calc R U P A 2
C4B C 0.3398(9) 0.4267(5) 0.235(5) 0.060(3) Uani 0.2919 1 d DG U P A 2
C5B C 0.4070(10) 0.4164(5) 0.280(5) 0.052(3) Uani 0.2919 1 d G U P A 2
H5B H 0.420239 0.394097 0.237068 0.062 Uiso 0.2919 1 calc R U P A 2
C6B C 0.4548(9) 0.4386(7) 0.387(7) 0.047(3) Uani 0.2919 1 d G U P A 2
H6B H 0.500782 0.431477 0.417706 0.056 Uiso 0.2919 1 calc R U P A 2
C8B C 0.321(2) 0.3905(11) -0.199(8) 0.078(6) Uani 0.2919 1 d D U P A 2
H8BA H 0.331837 0.410418 -0.306742 0.117 Uiso 0.2919 1 calc R U P A 2
H8BB H 0.282847 0.378354 -0.287676 0.117 Uiso 0.2919 1 calc R U P A 2
H8BC H 0.360961 0.375942 -0.187802 0.117 Uiso 0.2919 1 calc R U P A 2
C7B C 0.2996(18) 0.4005(9) 0.075(7) 0.072(4) Uani 0.2919 1 d D U P A 2
H7BA H 0.298475 0.379975 0.187185 0.086 Uiso 0.2919 1 calc R U P A 2
H7BB H 0.251668 0.408631 0.061126 0.086 Uiso 0.2919 1 calc R U P A 2


_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 N2A 2.041(6) 2_665 ?
Zn1 N2A 2.041(6) . ?
Zn1 N1 1.930(8) . ?
Zn1 N1 1.930(8) 2_665 ?
Zn1 N2B 2.014(14) 2_665 ?
Zn1 N2B 2.014(14) . ?
S1 C1 1.604(10) . ?
N2A C6A 1.3900 . ?
N2A C2A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.3900 . ?
C4A C3A 1.3900 . ?
C4A C7A 1.535(16) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
N1 C1 1.182(11) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8A C7A 1.47(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
N2B C2B 1.3900 . ?
N2B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C7B 1.53(2) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C8B C7B 1.46(3) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Zn1 N2A 111.5(9) . 2_665 ?
N1 Zn1 N2A 105.1(4) . 2_665 ?
N1 Zn1 N2A 105.1(4) 2_665 . ?
N1 Zn1 N2A 106.0(4) 2_665 2_665 ?
N1 Zn1 N2A 106.0(4) . . ?
N1 Zn1 N1 123.2(5) 2_665 . ?
N1 Zn1 N2B 107.0(10) . 2_665 ?
N1 Zn1 N2B 102.3(10) . . ?
N1 Zn1 N2B 102.3(10) 2_665 2_665 ?
N1 Zn1 N2B 107.0(10) 2_665 . ?
N2B Zn1 N2B 116(2) 2_665 . ?
C6A N2A Zn1 117.7(6) . . ?
C6A N2A C2A 120.0 . . ?
C2A N2A Zn1 122.0(6) . . ?
N2A C6A H6A 120.0 . . ?
N2A C6A C5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A C7A 121.1(8) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C7A 118.9(8) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
N2A C2A H2A 120.0 . . ?
C3A C2A N2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1 N1 Zn1 176.9(8) . . ?
N1 C1 S1 178.7(9) . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
C4A C7A H7AA 109.8 . . ?
C4A C7A H7AB 109.8 . . ?
C8A C7A C4A 109.3(14) . . ?
C8A C7A H7AA 109.8 . . ?
C8A C7A H7AB 109.8 . . ?
H7AA C7A H7AB 108.3 . . ?
C2B N2B Zn1 120.0(16) . . ?
C2B N2B C6B 120.0 . . ?
C6B N2B Zn1 119.0(16) . . ?
N2B C2B H2B 120.0 . . ?
C3B C2B N2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C7B 128(2) . . ?
C5B C4B C7B 111(2) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
N2B C6B H6B 120.0 . . ?
C5B C6B N2B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
C4B C7B H7BA 107.0 . . ?
C4B C7B H7BB 107.0 . . ?
C8B C7B C4B 121(3) . . ?
C8B C7B H7BA 107.0 . . ?
C8B C7B H7BB 107.0 . . ?
H7BA C7B H7BB 106.7 . . ?

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
Zn1 N2A C6A C5A -174.5(9) . . . . ?
Zn1 N2A C2A C3A 174.3(10) . . . . ?
Zn1 N2B C2B C3B -169(3) . . . . ?
Zn1 N2B C6B C5B 169(3) . . . . ?
N2A C6A C5A C4A 0.0 . . . . ?
C6A N2A C2A C3A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C6A C5A C4A C7A 178.8(12) . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C5A C4A C7A C8A 95.5(12) . . . . ?
C4A C3A C2A N2A 0.0 . . . . ?
C3A C4A C7A C8A -85.7(13) . . . . ?
C2A N2A C6A C5A 0.0 . . . . ?
C7A C4A C3A C2A -178.8(12) . . . . ?
N2B C2B C3B C4B 0.0 . . . . ?
C2B N2B C6B C5B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C7B -169(3) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C7B C8B 109(4) . . . . ?
C4B C5B C6B N2B 0.0 . . . . ?
C5B C4B C7B C8B -61(4) . . . . ?
C6B N2B C2B C3B 0.0 . . . . ?
C7B C4B C5B C6B 171(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.92(5)
2 0.08(5)

####################################################################### 
# 
# 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_butyl340K
_database_code_depnum_ccdc_archive 'CCDC 2216174'
loop_
_audit_author_name
_audit_author_address
'zheng tang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2022-11-27 downloaded from the CCDC.
;
_audit_creation_date             2022-10-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.381(C20 H26 N4 S2 Zn)'
_chemical_formula_sum            'C7.62 H9.90 N1.52 S0.76 Zn0.38'
_chemical_formula_weight         172.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   20.9648(8)
_cell_length_b                   38.3960(15)
_cell_length_c                   5.9561(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4794.4(3)
_cell_formula_units_Z            21
_cell_measurement_reflns_used    4929
_cell_measurement_temperature    340.00(10)
_cell_measurement_theta_max      26.1590
_cell_measurement_theta_min      3.6110
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.378
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12050
_diffrn_reflns_point_group_measured_fraction_full 0.760
_diffrn_reflns_point_group_measured_fraction_max 0.662
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.678
_diffrn_reflns_theta_min         3.595
_diffrn_ambient_temperature      340.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.295
_reflns_Friedel_fraction_full    0.467
_reflns_Friedel_fraction_max     0.333
_reflns_number_gt                1431
_reflns_number_total             2053
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 376 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2053
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.034
_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)+(0.0485P)²+2.4053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C2(H2), C5(H5)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_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 0.250000 0.250000 0.30430(10) 0.0943(3) Uani 1 2 d S T P . .
S1 S 0.35928(8) 0.17152(4) -0.1520(3) 0.1372(6) Uani 1 1 d . . . . .
N2 N 0.31059(13) 0.27488(7) 0.5126(6) 0.0796(9) Uani 1 1 d . . . . .
N1 N 0.2967(2) 0.21559(12) 0.1376(8) 0.1209(15) Uani 1 1 d . . . . .
C4 C 0.39606(15) 0.30631(9) 0.8163(7) 0.0747(9) Uani 1 1 d . . . . .
C1 C 0.3235(2) 0.19676(12) 0.0179(9) 0.0986(12) Uani 1 1 d . . . . .
C6 C 0.30469(18) 0.30785(10) 0.5744(11) 0.0996(13) Uani 1 1 d . . . . .
H6 H 0.271541 0.320875 0.513467 0.119 Uiso 1 1 calc R U . . .
C3 C 0.4006(2) 0.27220(12) 0.7514(9) 0.1042(14) Uani 1 1 d . . . . .
H3 H 0.432929 0.258397 0.810550 0.125 Uiso 1 1 calc R U . . .
C2 C 0.3586(2) 0.25798(10) 0.6015(9) 0.1052(14) Uani 1 1 d . . . . .
H2 H 0.364544 0.234852 0.560015 0.126 Uiso 1 1 calc R U . . .
C7 C 0.4431(2) 0.32287(12) 0.9748(7) 0.0978(12) Uani 1 1 d . . . . .
C5 C 0.3454(2) 0.32385(11) 0.7251(9) 0.1038(16) Uani 1 1 d . . . . .
H5 H 0.338291 0.346933 0.765292 0.125 Uiso 1 1 calc R U . . .
C10 C 0.4131(4) 0.35279(16) 1.1037(12) 0.163(2) Uani 1 1 d . . . . .
H10A H 0.376729 0.344453 1.185482 0.244 Uiso 1 1 calc R U . . .
H10B H 0.399917 0.370569 1.000356 0.244 Uiso 1 1 calc R U . . .
H10C H 0.443750 0.362257 1.206754 0.244 Uiso 1 1 calc R U . . .
C9 C 0.4968(3) 0.3378(3) 0.8337(12) 0.185(4) Uani 1 1 d . . . . .
H9A H 0.479560 0.353636 0.724905 0.278 Uiso 1 1 calc R U . . .
H9B H 0.518572 0.319180 0.757826 0.278 Uiso 1 1 calc R U . . .
H9C H 0.526286 0.349910 0.928987 0.278 Uiso 1 1 calc R U . . .
C8 C 0.4679(3) 0.29604(18) 1.1446(11) 0.163(3) Uani 1 1 d . . . . .
H8A H 0.491397 0.278290 1.066994 0.244 Uiso 1 1 calc R U . . .
H8B H 0.432493 0.285663 1.222010 0.244 Uiso 1 1 calc R U . . .
H8C H 0.495257 0.307394 1.251093 0.244 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 N2 2.016(3) 14 ?
Zn1 N2 2.016(3) . ?
Zn1 N1 1.921(5) 14 ?
Zn1 N1 1.921(5) . ?
S1 C1 1.589(6) . ?
N2 C6 1.324(5) . ?
N2 C2 1.310(5) . ?
N1 C1 1.161(6) . ?
C4 C3 1.369(5) . ?
C4 C7 1.506(6) . ?
C4 C5 1.370(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.383(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.368(6) . ?
C2 H2 0.9300 . ?
C7 C10 1.517(7) . ?
C7 C9 1.518(7) . ?
C7 C8 1.534(7) . ?
C5 H5 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
N2 Zn1 N2 104.04(19) . 14 ?
N1 Zn1 N2 108.26(16) . 14 ?
N1 Zn1 N2 108.82(14) . . ?
N1 Zn1 N2 108.27(16) 14 . ?
N1 Zn1 N2 108.82(14) 14 14 ?
N1 Zn1 N1 117.8(3) . 14 ?
C6 N2 Zn1 124.4(3) . . ?
C2 N2 Zn1 119.9(3) . . ?
C2 N2 C6 115.7(4) . . ?
C1 N1 Zn1 173.1(4) . . ?
C3 C4 C7 122.4(4) . . ?
C3 C4 C5 114.3(4) . . ?
C5 C4 C7 123.2(4) . . ?
N1 C1 S1 178.4(5) . . ?
N2 C6 H6 118.4 . . ?
N2 C6 C5 123.2(4) . . ?
C5 C6 H6 118.4 . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3 119.3 . . ?
N2 C2 C3 124.1(4) . . ?
N2 C2 H2 117.9 . . ?
C3 C2 H2 117.9 . . ?
C4 C7 C10 111.5(4) . . ?
C4 C7 C9 107.3(4) . . ?
C4 C7 C8 110.6(4) . . ?
C10 C7 C9 107.6(6) . . ?
C10 C7 C8 108.4(5) . . ?
C9 C7 C8 111.5(5) . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2 C6 C5 177.1(4) . . . . ?
Zn1 N2 C2 C3 -177.2(4) . . . . ?
N2 C6 C5 C4 1.7(9) . . . . ?
C4 C3 C2 N2 -1.7(8) . . . . ?
C6 N2 C2 C3 0.9(7) . . . . ?
C3 C4 C7 C10 -152.9(5) . . . . ?
C3 C4 C7 C9 89.5(6) . . . . ?
C3 C4 C7 C8 -32.3(6) . . . . ?
C3 C4 C5 C6 -2.2(7) . . . . ?
C2 N2 C6 C5 -0.9(8) . . . . ?
C7 C4 C3 C2 -177.8(4) . . . . ?
C7 C4 C5 C6 177.8(4) . . . . ?
C5 C4 C3 C2 2.2(7) . . . . ?
C5 C4 C7 C10 27.0(6) . . . . ?
C5 C4 C7 C9 -90.5(6) . . . . ?
C5 C4 C7 C8 147.7(5) . . . . ?

_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_butyl120K
_database_code_depnum_ccdc_archive 'CCDC 2216173'
loop_
_audit_author_name
_audit_author_address
'zheng tang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2022-11-27 downloaded from the CCDC.
;
_audit_creation_date             2022-10-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H26 N4 S2 Zn'
_chemical_formula_sum            'C20 H26 N4 S2 Zn'
_chemical_formula_weight         451.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   20.2823(7)
_cell_length_b                   39.1046(17)
_cell_length_c                   5.8157(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4612.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5832
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      0.928
_cell_measurement_theta_min      0.366
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.366
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11688
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.578
_diffrn_reflns_theta_min         3.682
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.949
_reflns_Friedel_fraction_max     0.803
_reflns_number_gt                2680
_reflns_number_total             2777
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1092 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2777
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+1.8897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0559
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C6(H6), C5(H5)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_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 0.500000 0.500000 0.70222(5) 0.02399(9) Uani 1 2 d S T P . .
S1 S 0.40264(3) 0.58332(2) 1.17675(11) 0.03373(14) Uani 1 1 d . . . . .
N2 N 0.43685(7) 0.47561(4) 0.4876(3) 0.0216(3) Uani 1 1 d . . . . .
N1 N 0.45523(10) 0.53553(6) 0.8737(3) 0.0361(5) Uani 1 1 d . . . . .
C3 C 0.34834(10) 0.47943(6) 0.2194(4) 0.0285(4) Uani 1 1 d . . . . .
H3 H 0.317356 0.493499 0.141569 0.034 Uiso 1 1 calc R U . . .
C2 C 0.39155(11) 0.49400(6) 0.3748(4) 0.0285(4) Uani 1 1 d . . . . .
H2 H 0.389025 0.517906 0.402474 0.034 Uiso 1 1 calc R U . . .
C6 C 0.43976(9) 0.44195(5) 0.4445(5) 0.0273(4) Uani 1 1 d . . . . .
H6 H 0.472252 0.428673 0.521083 0.033 Uiso 1 1 calc R U . . .
C4 C 0.34953(8) 0.44454(5) 0.1754(3) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.43321(10) 0.55583(6) 0.9983(4) 0.0277(5) Uani 1 1 d . . . . .
C5 C 0.39733(10) 0.42575(6) 0.2928(4) 0.0275(5) Uani 1 1 d . . . . .
H5 H 0.400810 0.401792 0.268634 0.033 Uiso 1 1 calc R U . . .
C10 C 0.32872(14) 0.39592(7) -0.1014(4) 0.0444(6) Uani 1 1 d . . . . .
H10A H 0.338892 0.378462 0.014134 0.067 Uiso 1 1 calc R U . . .
H10B H 0.369213 0.402415 -0.182334 0.067 Uiso 1 1 calc R U . . .
H10C H 0.296828 0.386733 -0.211936 0.067 Uiso 1 1 calc R U . . .
C7 C 0.29935(10) 0.42743(6) 0.0171(3) 0.0274(4) Uani 1 1 d . . . . .
C8 C 0.27536(12) 0.45236(7) -0.1688(4) 0.0382(5) Uani 1 1 d . . . . .
H8A H 0.313250 0.460905 -0.256226 0.057 Uiso 1 1 calc R U . . .
H8B H 0.252501 0.471607 -0.096043 0.057 Uiso 1 1 calc R U . . .
H8C H 0.245028 0.440495 -0.272901 0.057 Uiso 1 1 calc R U . . .
C9 C 0.24099(11) 0.41598(9) 0.1677(5) 0.0478(7) Uani 1 1 d . . . . .
H9A H 0.220343 0.436071 0.238153 0.072 Uiso 1 1 calc R U . . .
H9B H 0.256902 0.400586 0.288517 0.072 Uiso 1 1 calc R U . . .
H9C H 0.208554 0.403997 0.072265 0.072 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 N2 2.0270(16) 2_665 ?
Zn1 N2 2.0270(16) . ?
Zn1 N1 1.936(2) 2_665 ?
Zn1 N1 1.936(2) . ?
S1 C1 1.618(2) . ?
N2 C2 1.339(3) . ?
N2 C6 1.341(3) . ?
N1 C1 1.164(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.381(3) . ?
C3 C4 1.389(3) . ?
C2 H2 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.386(3) . ?
C4 C5 1.395(3) . ?
C4 C7 1.527(3) . ?
C5 H5 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C7 1.533(4) . ?
C7 C8 1.535(3) . ?
C7 C9 1.539(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
N2 Zn1 N2 103.97(9) . 2_665 ?
N1 Zn1 N2 106.01(8) . 2_665 ?
N1 Zn1 N2 111.00(8) . . ?
N1 Zn1 N2 106.01(8) 2_665 . ?
N1 Zn1 N2 111.01(8) 2_665 2_665 ?
N1 Zn1 N1 118.01(13) . 2_665 ?
C2 N2 Zn1 118.87(15) . . ?
C2 N2 C6 117.77(19) . . ?
C6 N2 Zn1 123.30(14) . . ?
C1 N1 Zn1 171.9(2) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.98(19) . . ?
C4 C3 H3 119.5 . . ?
N2 C2 C3 122.3(2) . . ?
N2 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
N2 C6 H6 118.6 . . ?
N2 C6 C5 122.71(19) . . ?
C5 C6 H6 118.6 . . ?
C3 C4 C5 116.07(18) . . ?
C3 C4 C7 122.02(18) . . ?
C5 C4 C7 121.84(19) . . ?
N1 C1 S1 178.5(2) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C4 C7 C10 111.38(18) . . ?
C4 C7 C8 110.96(19) . . ?
C4 C7 C9 107.29(16) . . ?
C10 C7 C8 108.47(19) . . ?
C10 C7 C9 108.7(2) . . ?
C8 C7 C9 110.0(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2 C2 C3 177.65(17) . . . . ?
Zn1 N2 C6 C5 -178.30(17) . . . . ?
N2 C6 C5 C4 0.7(4) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C3 C4 C7 C10 150.4(2) . . . . ?
C3 C4 C7 C8 29.5(3) . . . . ?
C3 C4 C7 C9 -90.7(3) . . . . ?
C2 N2 C6 C5 -1.2(3) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C2 C3 C4 C7 175.76(19) . . . . ?
C6 N2 C2 C3 0.4(3) . . . . ?
C4 C3 C2 N2 0.9(3) . . . . ?
C5 C4 C7 C10 -32.7(3) . . . . ?
C5 C4 C7 C8 -153.6(2) . . . . ?
C5 C4 C7 C9 86.2(3) . . . . ?
C7 C4 C5 C6 -176.5(2) . . . . ?

_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_293K
_database_code_depnum_ccdc_archive 'CCDC 2214731'
loop_
_audit_author_name
_audit_author_address
'zheng tang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-10-23 deposited with the CCDC.	2022-11-27 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 N4 S2 Zn'
_chemical_formula_sum            'C16 H18 N4 S2 Zn'
_chemical_formula_weight         395.83
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   19.2312(17)
_cell_length_b                   39.790(3)
_cell_length_c                   5.2604(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4025.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2361
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      24.0200
_cell_measurement_theta_min      4.1030
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.535
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7317
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.437
_diffrn_reflns_theta_min         3.732
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.638
_reflns_Friedel_fraction_full    0.883
_reflns_Friedel_fraction_max     0.717
_reflns_number_gt                1465
_reflns_number_total             2313
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 497 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2313
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.080
_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)+(0.0812P)²+0.3543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1350
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4A-C7A = C7A-C8A
 1.54 with sigma of 0.02
 C4B-C7B = C7B-C8B
 1.54 with sigma of 0.02
 C4A-C8A
 2.516 with sigma of 0.04
 C4B-C8B
 2.516 with sigma of 0.04
 C4B-C7B \\sim C4A-C7A
 with sigma of 0.02
 C8A-C7A \\sim C8B-C7B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N2B \\sim C6B \\sim C5B \\sim C4B \\sim C3B \\sim C2B \\sim C7A \\sim C8A \\sim
N2A \\sim C6A \\sim C5A \\sim C4A \\sim C3A \\sim C2A \\sim C8B \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Zn1, C6B, C5B, C4B, C3B, C2B, N2B, C7A, C8A, C6A, C5A, C4A, C3A, C2A, N2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: N2B(0.47929) C6B(0.47929) H6B(0.47929) C5B(0.47929) H5B(0.47929)
 C4B(0.47929) C3B(0.47929) H3B(0.47929) C2B(0.47929) H2B(0.47929) C7A(0.52071)
 H7AA(0.52071) H7AB(0.52071) C8A(0.52071) H8AA(0.52071) H8AB(0.52071)
 H8AC(0.52071) N2A(0.52071) C6A(0.52071) H6A(0.52071) C5A(0.52071) H5A(0.52071)
 C4A(0.52071) C3A(0.52071) H3A(0.52071) C2A(0.52071) H2A(0.52071) C8B(0.47929)
 H8BA(0.47929) H8BB(0.47929) H8BC(0.47929) C7B(0.47929) H7BA(0.47929)
 H7BB(0.47929)
6.a Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C7B(H7BA,H7BB)
6.b Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C5B(H5B), C3B(H3B), C2B(H2B), C6A(H6A), C5A(H5A), C3A(H3A), C2A(H2A)
6.c Fitted hexagon refined as free rotating group:
 N2B(C6B,C5B,C4B,C3B,C2B), N2A(C6A,C5A,C4A,C3A,C2A)
6.d Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC)
;
_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 0.500000 0.500000 0.67088(11) 0.0984(3) Uani 1 2 d S T P . .
S1 S 0.34602(11) 0.56821(5) 1.1190(6) 0.1658(10) Uani 1 1 d . . . . .
C1 C 0.3977(3) 0.54619(13) 0.9570(13) 0.1077(14) Uani 1 1 d . . . . .
N1 N 0.4390(3) 0.52923(13) 0.8564(12) 0.1283(18) Uani 1 1 d . . . . .
N2B N 0.4361(7) 0.4722(4) 0.473(4) 0.091(3) Uani 0.4793 1 d G U P A 2
C6B C 0.3689(7) 0.4833(3) 0.423(3) 0.110(3) Uani 0.4793 1 d G U P A 2
H6B H 0.353947 0.503880 0.485529 0.132 Uiso 0.4793 1 calc R U P A 2
C5B C 0.3241(5) 0.4635(3) 0.279(3) 0.116(3) Uani 0.4793 1 d G U P A 2
H5B H 0.279176 0.470949 0.245234 0.139 Uiso 0.4793 1 calc R U P A 2
C4B C 0.3465(4) 0.4327(3) 0.185(3) 0.116(3) Uani 0.4793 1 d DG U P A 2
C3B C 0.4137(5) 0.4217(3) 0.235(3) 0.112(3) Uani 0.4793 1 d G U P A 2
H3B H 0.428638 0.401049 0.171724 0.135 Uiso 0.4793 1 calc R U P A 2
C2B C 0.4585(5) 0.4414(4) 0.379(4) 0.095(2) Uani 0.4793 1 d G U P A 2
H2B H 0.503410 0.433979 0.412019 0.114 Uiso 0.4793 1 calc R U P A 2
C7A C 0.3294(8) 0.4074(4) -0.105(3) 0.146(3) Uani 0.5207 1 d D U P A 1
H7AA H 0.305982 0.422441 -0.221404 0.175 Uiso 0.5207 1 calc R U P A 1
H7AB H 0.361409 0.393375 -0.200155 0.175 Uiso 0.5207 1 calc R U P A 1
C8A C 0.2784(8) 0.3864(4) 0.033(4) 0.154(4) Uani 0.5207 1 d D U P A 1
H8AA H 0.259375 0.369917 -0.080382 0.231 Uiso 0.5207 1 calc R U P A 1
H8AB H 0.241685 0.400384 0.097160 0.231 Uiso 0.5207 1 calc R U P A 1
H8AC H 0.301057 0.375291 0.172480 0.231 Uiso 0.5207 1 calc R U P A 1
N2A N 0.4418(7) 0.4689(4) 0.435(3) 0.086(2) Uani 0.5207 1 d G U P A 1
C6A C 0.3767(6) 0.4786(3) 0.346(2) 0.102(2) Uani 0.5207 1 d G U P A 1
H6A H 0.357626 0.499000 0.397811 0.122 Uiso 0.5207 1 calc R U P A 1
C5A C 0.3402(4) 0.4580(3) 0.180(2) 0.116(3) Uani 0.5207 1 d G U P A 1
H5A H 0.296681 0.464463 0.121007 0.139 Uiso 0.5207 1 calc R U P A 1
C4A C 0.3688(5) 0.4275(3) 0.103(2) 0.124(3) Uani 0.5207 1 d DG U P A 1
C3A C 0.4338(5) 0.4178(3) 0.191(3) 0.121(3) Uani 0.5207 1 d G U P A 1
H3A H 0.452923 0.397454 0.139575 0.146 Uiso 0.5207 1 calc R U P A 1
C2A C 0.4703(5) 0.4385(4) 0.357(4) 0.113(3) Uani 0.5207 1 d G U P A 1
H2A H 0.513870 0.431990 0.416378 0.135 Uiso 0.5207 1 calc R U P A 1
C8B C 0.3224(9) 0.3896(4) -0.168(4) 0.170(5) Uani 0.4793 1 d D U P A 2
H8BA H 0.339913 0.403330 -0.303638 0.254 Uiso 0.4793 1 calc R U P A 2
H8BB H 0.285365 0.375695 -0.230492 0.254 Uiso 0.4793 1 calc R U P A 2
H8BC H 0.359130 0.375636 -0.103648 0.254 Uiso 0.4793 1 calc R U P A 2
C7B C 0.2963(7) 0.4111(5) 0.036(4) 0.148(3) Uani 0.4793 1 d D U P A 2
H7BA H 0.272335 0.396718 0.156401 0.178 Uiso 0.4793 1 calc R U P A 2
H7BB H 0.261594 0.425858 -0.037779 0.178 Uiso 0.4793 1 calc R U P A 2


_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 1.919(6) 2_665 ?
Zn1 N1 1.919(6) . ?
Zn1 N2B 1.955(8) 2_665 ?
Zn1 N2B 1.955(8) . ?
Zn1 N2A 2.080(8) . ?
Zn1 N2A 2.081(8) 2_665 ?
S1 C1 1.575(6) . ?
C1 N1 1.169(7) . ?
N2B C6B 1.3900 . ?
N2B C2B 1.3900 . ?
C6B H6B 0.9300 . ?
C6B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
C5B C4B 1.3900 . ?
C4B C3B 1.3900 . ?
C4B C7B 1.513(12) . ?
C3B H3B 0.9300 . ?
C3B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.477(15) . ?
C7A C4A 1.552(13) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
N2A C6A 1.3900 . ?
N2A C2A 1.3900 . ?
C6A H6A 0.9300 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C4A 1.3900 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C8B C7B 1.459(15) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?

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 118.8(4) 2_665 . ?
N1 Zn1 N2B 103.3(5) . . ?
N1 Zn1 N2B 108.2(6) . 2_665 ?
N1 Zn1 N2B 108.2(6) 2_665 . ?
N1 Zn1 N2B 103.3(5) 2_665 2_665 ?
N1 Zn1 N2A 105.8(5) 2_665 . ?
N1 Zn1 N2A 109.6(5) 2_665 2_665 ?
N1 Zn1 N2A 109.6(5) . . ?
N1 Zn1 N2A 105.8(5) . 2_665 ?
N2B Zn1 N2A 110.8(3) . 2_665 ?
N2B Zn1 N2A 6.6(10) 2_665 2_665 ?
N2A Zn1 N2A 106.6(11) . 2_665 ?
N1 C1 S1 174.1(6) . . ?
C1 N1 Zn1 174.7(6) . . ?
C6B N2B Zn1 120.4(8) . . ?
C6B N2B C2B 120.0 . . ?
C2B N2B Zn1 119.6(8) . . ?
N2B C6B H6B 120.0 . . ?
N2B C6B C5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C7B 119.3(8) . . ?
C3B C4B C7B 120.7(8) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
N2B C2B H2B 120.0 . . ?
C3B C2B N2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
H7AA C7A H7AB 108.7 . . ?
C8A C7A H7AA 110.6 . . ?
C8A C7A H7AB 110.6 . . ?
C8A C7A C4A 105.7(13) . . ?
C4A C7A H7AA 110.6 . . ?
C4A C7A H7AB 110.6 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6A N2A Zn1 121.3(7) . . ?
C6A N2A C2A 120.0 . . ?
C2A N2A Zn1 118.7(7) . . ?
N2A C6A H6A 120.0 . . ?
C5A C6A N2A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A C7A 117.6(9) . . ?
C5A C4A C3A 120.0 . . ?
C3A C4A C7A 122.0(9) . . ?
C4A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
N2A C2A H2A 120.0 . . ?
C3A C2A N2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
C4B C7B H7BA 107.4 . . ?
C4B C7B H7BB 107.4 . . ?
C8B C7B C4B 119.6(13) . . ?
C8B C7B H7BA 107.4 . . ?
C8B C7B H7BB 107.4 . . ?
H7BA C7B H7BB 107.0 . . ?

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 N2B C6B C5B 179.1(14) . . . . ?
Zn1 N2B C2B C3B -179.2(14) . . . . ?
Zn1 N2A C6A C5A 177.4(11) . . . . ?
Zn1 N2A C2A C3A -177.5(11) . . . . ?
N2B C6B C5B C4B 0.0 . . . . ?
C6B N2B C2B C3B 0.0 . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?
C6B C5B C4B C7B 178.0(15) . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C5B C4B C7B C8B 147.9(17) . . . . ?
C4B C3B C2B N2B 0.0 . . . . ?
C3B C4B C7B C8B -34(3) . . . . ?
C2B N2B C6B C5B 0.0 . . . . ?
C7A C4A C3A C2A 173.2(12) . . . . ?
C8A C7A C4A C5A -87.3(13) . . . . ?
C8A C7A C4A C3A 99.3(13) . . . . ?
N2A C6A C5A C4A 0.0 . . . . ?
C6A N2A C2A C3A 0.0 . . . . ?
C6A C5A C4A C7A -173.5(11) . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C3A C2A N2A 0.0 . . . . ?
C2A N2A C6A C5A 0.0 . . . . ?
C7B C4B C3B C2B -178.0(15) . . . . ?


_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_iso120K
_database_code_depnum_ccdc_archive 'CCDC 2216171'
loop_
_audit_author_name
_audit_author_address
'zheng tang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2022-11-27 downloaded from the CCDC.
;
_audit_creation_date             2022-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 N4 S2 Zn'
_chemical_formula_sum            'C18 H22 N4 S2 Zn'
_chemical_formula_weight         423.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   19.6144(14)
_cell_length_b                   37.398(6)
_cell_length_c                   5.6808(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4167.1(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9011
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      29.4540
_cell_measurement_theta_min      3.8470
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.338
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10788
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.844
_diffrn_reflns_theta_min         3.774
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.796
_reflns_number_gt                2092
_reflns_number_total             2602
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.803
_refine_diff_density_min         -1.630
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 
;
 Flack x determined using 694 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0890
_refine_ls_restrained_S_all      1.102
_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)+(0.1476P)²+33.3504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2416
_refine_ls_wR_factor_ref         0.2562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C8B, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Others
 Fixed Sof: S002(0.62409) H7B(0.61533) H7A(0.38467) S2(0.37591) C8A(0.61533)
 H8AA(0.61533) H8AB(0.61533) H8AC(0.61533) C9A(0.61533) H9AA(0.61533)
 H9AB(0.61533) H9AC(0.61533) C9B(0.38467) H9BA(0.38467) H9BB(0.38467)
 H9BC(0.38467) C8B(0.38467) H8BA(0.38467) H8BB(0.38467) H8BC(0.38467)
4.a Ternary CH refined with riding coordinates:
 C7(H7B), C7(H7A)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C3(H3), C2(H2)
4.c Fitted hexagon refined as free rotating group:
 N005(C6,C5,C4,C3,C2)
4.d Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C8B(H8BA,H8BB,
 H8BC)
;
_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
Zn01 Zn 0.250000 0.250000 0.3193(4) 0.0423(5) Uani 1 2 d S T P . .
S002 S 0.3669(3) 0.1697(3) -0.1911(11) 0.098(3) Uani 0.6241 1 d . . P A 1
N003 N 0.3000(5) 0.2158(3) 0.1476(17) 0.061(3) Uani 1 1 d . . . . .
N005 N 0.3191(3) 0.27440(18) 0.5308(11) 0.049(2) Uani 1 1 d G . . . .
C6 C 0.3043(2) 0.30764(18) 0.6276(13) 0.051(3) Uani 1 1 d G . . . .
H6 H 0.262503 0.319203 0.590837 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3507(3) 0.32398(18) 0.7781(15) 0.051(3) Uani 1 1 d G . . . .
H5 H 0.340599 0.346700 0.844205 0.061 Uiso 1 1 calc R U . . .
C4 C 0.4118(3) 0.3071(2) 0.8318(16) 0.062(3) Uani 1 1 d G . . . .
C3 C 0.4266(4) 0.2738(3) 0.735(2) 0.108(8) Uani 1 1 d G . . . .
H3 H 0.468409 0.262259 0.771717 0.130 Uiso 1 1 calc R U . . .
C2 C 0.3802(4) 0.2575(2) 0.5845(19) 0.105(7) Uani 1 1 d G . . . .
H2 H 0.390313 0.234762 0.518348 0.126 Uiso 1 1 calc R U . . .
C7 C 0.4650(5) 0.3236(4) 0.994(2) 0.058(3) Uani 1 1 d . U . . .
H7B H 0.488464 0.303789 1.080763 0.069 Uiso 0.6153 1 calc R U P B 2
H7A H 0.508462 0.309845 0.976970 0.069 Uiso 0.3847 1 calc R U P C 1
C1 C 0.3314(5) 0.1966(4) 0.017(2) 0.063(3) Uani 1 1 d . . . . .
S2 S 0.3908(6) 0.1737(3) -0.075(2) 0.076(3) Uani 0.3759 1 d . . P A 2
C8A C 0.5145(11) 0.3417(9) 0.854(4) 0.077(8) Uani 0.6153 1 d . . P D 2
H8AA H 0.494108 0.363250 0.786247 0.115 Uiso 0.6153 1 calc R U P D 2
H8AB H 0.529897 0.325842 0.727560 0.115 Uiso 0.6153 1 calc R U P D 2
H8AC H 0.553469 0.348367 0.952834 0.115 Uiso 0.6153 1 calc R U P D 2
C9A C 0.4339(10) 0.3498(7) 1.181(3) 0.061(5) Uani 0.6153 1 d . . P D 2
H9AA H 0.392988 0.339105 1.250015 0.092 Uiso 0.6153 1 calc R U P D 2
H9AB H 0.421742 0.372416 1.103683 0.092 Uiso 0.6153 1 calc R U P D 2
H9AC H 0.467492 0.354443 1.304697 0.092 Uiso 0.6153 1 calc R U P D 2
C9B C 0.439(2) 0.3181(15) 1.231(6) 0.090(15) Uani 0.3847 1 d . . P D 1
H9BA H 0.465566 0.299053 1.307717 0.136 Uiso 0.3847 1 calc R U P D 1
H9BB H 0.391205 0.311218 1.223902 0.136 Uiso 0.3847 1 calc R U P D 1
H9BC H 0.444030 0.340274 1.321393 0.136 Uiso 0.3847 1 calc R U P D 1
C8B C 0.4795(17) 0.3623(11) 0.943(7) 0.075(10) Uani 0.3847 1 d . U P D 1
H8BA H 0.450503 0.370400 0.813244 0.112 Uiso 0.3847 1 calc R U P D 1
H8BB H 0.527517 0.365114 0.899508 0.112 Uiso 0.3847 1 calc R U P D 1
H8BC H 0.469863 0.376654 1.083793 0.112 Uiso 0.3847 1 calc R U P D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 N003 1.884(11) . ?
Zn01 N003 1.884(11) 14 ?
Zn01 N005 2.027(4) 14 ?
Zn01 N005 2.027(4) . ?
S002 C1 1.700(13) . ?
N003 C1 1.202(15) . ?
N005 C6 1.3900 . ?
N005 C2 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C4 C7 1.524(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C7 H7B 1.0000 . ?
C7 H7A 1.0000 . ?
C7 C8A 1.43(3) . ?
C7 C9A 1.57(2) . ?
C7 C9B 1.45(4) . ?
C7 C8B 1.50(4) . ?
C1 S2 1.537(13) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 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
N003 Zn01 N003 117.7(6) . 14 ?
N003 Zn01 N005 105.4(3) 14 14 ?
N003 Zn01 N005 110.4(4) 14 . ?
N003 Zn01 N005 110.4(4) . 14 ?
N003 Zn01 N005 105.4(3) . . ?
N005 Zn01 N005 107.3(5) 14 . ?
C1 N003 Zn01 172.5(11) . . ?
C6 N005 Zn01 119.8(3) . . ?
C6 N005 C2 120.0 . . ?
C2 N005 Zn01 120.1(3) . . ?
N005 C6 H6 120.0 . . ?
N005 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C7 122.6(7) . . ?
C3 C4 C7 117.4(7) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
N005 C2 H2 120.0 . . ?
C3 C2 N005 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C7 H7B 108.2 . . ?
C4 C7 H7A 108.3 . . ?
C4 C7 C9A 113.4(10) . . ?
C8A C7 C4 108.6(12) . . ?
C8A C7 H7B 108.2 . . ?
C8A C7 C9A 110.1(17) . . ?
C9A C7 H7B 108.2 . . ?
C9B C7 C4 105.5(19) . . ?
C9B C7 H7A 108.3 . . ?
C9B C7 C8B 112(3) . . ?
C8B C7 C4 113.7(14) . . ?
C8B C7 H7A 108.3 . . ?
N003 C1 S002 172.6(11) . . ?
N003 C1 S2 158.5(13) . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C9B H9BA 109.5 . . ?
C7 C9B H9BB 109.5 . . ?
C7 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7 C8B H8BA 109.5 . . ?
C7 C8B H8BB 109.5 . . ?
C7 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 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
Zn01 N005 C6 C5 178.1(6) . . . . ?
Zn01 N005 C2 C3 -178.1(6) . . . . ?
N005 C6 C5 C4 0.0 . . . . ?
C6 N005 C2 C3 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C5 C4 C7 179.7(10) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C7 C8A -95.5(18) . . . . ?
C5 C4 C7 C9A 27.3(17) . . . . ?
C5 C4 C7 C9B 78(3) . . . . ?
C5 C4 C7 C8B -46(2) . . . . ?
C4 C3 C2 N005 0.0 . . . . ?
C3 C4 C7 C8A 84.2(18) . . . . ?
C3 C4 C7 C9A -153.0(12) . . . . ?
C3 C4 C7 C9B -103(3) . . . . ?
C3 C4 C7 C8B 134(2) . . . . ?
C2 N005 C6 C5 0.0 . . . . ?
C7 C4 C3 C2 -179.7(9) . . . . ?


_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_iso340K
_database_code_depnum_ccdc_archive 'CCDC 2216172'
loop_
_audit_author_name
_audit_author_address
'zheng tang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2022-11-27 downloaded from the CCDC.
;
_audit_creation_date             2022-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 N4 S2 Zn'
_chemical_formula_sum            'C18 H22 N4 S2 Zn'
_chemical_formula_weight         423.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   19.8909(9)
_cell_length_b                   38.0008(15)
_cell_length_c                   5.8551(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4425.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4648
_cell_measurement_temperature    340.0
_cell_measurement_theta_max      22.7570
_cell_measurement_theta_min      3.6460
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.355
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18151
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11423
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.637
_diffrn_reflns_theta_min         3.667
_diffrn_ambient_temperature      340.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.645
_reflns_Friedel_fraction_full    0.884
_reflns_Friedel_fraction_max     0.745
_reflns_number_gt                1458
_reflns_number_total             2426
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 492 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2426
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0749P)²+0.8264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1377
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C7A, C7}
3. Restrained distances
 C7A-C8A \\sim C7A-C9A
 with sigma of 0.02
 C7A-C9B \\sim C7A-C8B
 with sigma of 0.02
4. Rigid bond restraints
 C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(C7A) = Uanis(C7)
6. Others
 Fixed Sof: C7A(0.7514) H7A(0.7514) C8A(0.7514) H8AA(0.7514) H8AB(0.7514)
 H8AC(0.7514) C9B(0.2486) H9BA(0.2486) H9BB(0.2486) H9BC(0.2486) C9A(0.7514)
 H9AA(0.7514) H9AB(0.7514) H9AC(0.7514) C8B(0.2486) H8BA(0.2486) H8BB(0.2486)
 H8BC(0.2486) C7(0.2486) H7(0.2486)
7.a Riding coordinates:
 C9B(H9BA,H9BB,H9BC), C9A(H9AA,H9AB,H9AC), C8B(H8BA,H8BB,H8BC)
7.b Ternary CH refined with riding coordinates:
 C7A(H7A), C7(H7)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C2(H2), C3(H3)
7.d Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.500000 0.30627(12) 0.1202(4) Uani 1 2 d S T P . .
S1 S 0.37707(15) 0.42414(8) -0.1541(5) 0.2036(12) Uani 1 1 d . . . . .
N2 N 0.56426(19) 0.47409(10) 0.5135(9) 0.1161(14) Uani 1 1 d . . . . .
C6 C 0.5518(3) 0.44305(16) 0.5954(13) 0.1302(18) Uani 1 1 d . . . . .
H6 H 0.512573 0.431678 0.550502 0.156 Uiso 1 1 calc R U . . .
N1 N 0.4482(3) 0.46628(16) 0.1354(11) 0.1519(19) Uani 1 1 d . . . . .
C1 C 0.4173(3) 0.44864(19) 0.0197(14) 0.1381(19) Uani 1 1 d . . . . .
C4 C 0.6543(3) 0.44150(17) 0.8136(12) 0.1276(15) Uani 1 1 d . U . . .
C7A C 0.7052(4) 0.4249(3) 0.9771(14) 0.165(3) Uani 0.7514 1 d D . P A 1
H7A H 0.729096 0.443845 1.056465 0.198 Uiso 0.7514 1 calc R U P A 1
C5 C 0.5956(3) 0.42564(18) 0.7512(14) 0.147(2) Uani 1 1 d . U . . .
H5 H 0.584282 0.403667 0.809696 0.176 Uiso 1 1 calc R U . . .
C2 C 0.6219(4) 0.4885(2) 0.577(2) 0.179(3) Uani 1 1 d . . . . .
H2 H 0.633040 0.510554 0.518962 0.214 Uiso 1 1 calc R U . . .
C3 C 0.6657(4) 0.4728(2) 0.7236(19) 0.184(4) Uani 1 1 d . . . . .
H3 H 0.705187 0.484508 0.761757 0.221 Uiso 1 1 calc R U . . .
C8A C 0.6752(6) 0.4016(4) 1.150(2) 0.196(5) Uani 0.7514 1 d D . P A 1
H8AA H 0.668480 0.378666 1.085289 0.294 Uiso 0.7514 1 calc R U P A 1
H8AB H 0.632668 0.411110 1.197301 0.294 Uiso 0.7514 1 calc R U P A 1
H8AC H 0.704641 0.399958 1.278938 0.294 Uiso 0.7514 1 calc R U P A 1
C9B C 0.693(5) 0.3934(13) 0.940(7) 0.30(4) Uani 0.2486 1 d . . P A 2
H9BA H 0.718873 0.381880 0.821981 0.449 Uiso 0.2486 1 d R U P A 2
H9BB H 0.698413 0.380760 1.080471 0.449 Uiso 0.2486 1 d R U P A 2
H9BC H 0.646793 0.393960 0.897091 0.449 Uiso 0.2486 1 d R U P A 2
C9A C 0.7540(5) 0.4043(5) 0.851(2) 0.218(8) Uani 0.7514 1 d D . P A 1
H9AA H 0.773144 0.418100 0.730191 0.327 Uiso 0.7514 1 d R U P A 1
H9AB H 0.788984 0.396901 0.953571 0.327 Uiso 0.7514 1 d R U P A 1
H9AC H 0.732014 0.384071 0.788461 0.327 Uiso 0.7514 1 d R U P A 1
C8B C 0.7029(18) 0.4443(14) 1.180(5) 0.197(16) Uani 0.2486 1 d . . P A 2
H8BA H 0.656592 0.447183 1.220911 0.295 Uiso 0.2486 1 d R U P A 2
H8BB H 0.725972 0.431653 1.298181 0.295 Uiso 0.2486 1 d R U P A 2
H8BC H 0.723382 0.466953 1.159961 0.295 Uiso 0.2486 1 d R U P A 2
C7 C 0.7052(4) 0.4249(3) 0.9771(14) 0.165(3) Uani 0.2486 1 d . . P A 2
H7 H 0.749574 0.429492 0.910486 0.198 Uiso 0.2486 1 calc R U P A 2


_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 N2 2.019(4) . ?
Zn1 N2 2.019(4) 2_665 ?
Zn1 N1 1.925(6) . ?
Zn1 N1 1.925(6) 2_665 ?
S1 C1 1.595(9) . ?
N2 C6 1.297(7) . ?
N2 C2 1.325(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.424(9) . ?
N1 C1 1.134(8) . ?
C4 C7A 1.531(9) . ?
C4 C5 1.364(9) . ?
C4 C3 1.320(10) . ?
C4 C7 1.531(9) . ?
C7A H7A 0.9800 . ?
C7A C8A 1.469(13) . ?
C7A C9A 1.446(12) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.361(11) . ?
C3 H3 0.9300 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9B H9BA 0.9605 . ?
C9B H9BB 0.9599 . ?
C9B H9BC 0.9603 . ?
C9B C7 1.24(5) . ?
C9A H9AA 0.9604 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9595 . ?
C8B H8BA 0.9596 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9602 . ?
C8B C7 1.40(3) . ?
C7 H7 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
N2 Zn1 N2 106.1(3) . 2_665 ?
N1 Zn1 N2 109.1(2) 2_665 2_665 ?
N1 Zn1 N2 109.1(2) . . ?
N1 Zn1 N2 107.3(2) 2_665 . ?
N1 Zn1 N2 107.3(2) . 2_665 ?
N1 Zn1 N1 117.4(4) . 2_665 ?
C6 N2 Zn1 123.0(4) . . ?
C6 N2 C2 116.0(6) . . ?
C2 N2 Zn1 121.0(5) . . ?
N2 C6 H6 118.6 . . ?
N2 C6 C5 122.9(6) . . ?
C5 C6 H6 118.6 . . ?
C1 N1 Zn1 173.8(6) . . ?
N1 C1 S1 176.7(7) . . ?
C5 C4 C7A 123.5(7) . . ?
C5 C4 C7 123.5(7) . . ?
C3 C4 C7A 120.5(7) . . ?
C3 C4 C5 116.0(6) . . ?
C3 C4 C7 120.5(7) . . ?
C4 C7A H7A 108.3 . . ?
C8A C7A C4 114.1(8) . . ?
C8A C7A H7A 108.3 . . ?
C9A C7A C4 110.4(7) . . ?
C9A C7A H7A 108.3 . . ?
C9A C7A C8A 107.4(12) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.3 . . ?
N2 C2 H2 118.4 . . ?
N2 C2 C3 123.3(7) . . ?
C3 C2 H2 118.4 . . ?
C4 C3 C2 122.5(7) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7 C9B H9BA 117.9 . . ?
C7 C9B H9BB 108.1 . . ?
C7 C9B H9BC 102.0 . . ?
C7A C9A H9AA 110.4 . . ?
C7A C9A H9AB 109.2 . . ?
C7A C9A H9AC 108.9 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.4 . . ?
C7 C8B H8BA 107.9 . . ?
C7 C8B H8BB 109.6 . . ?
C7 C8B H8BC 111.0 . . ?
C4 C7 H7 105.8 . . ?
C9B C7 C4 99(3) . . ?
C9B C7 C8B 131(3) . . ?
C9B C7 H7 105.8 . . ?
C8B C7 C4 106.9(17) . . ?
C8B C7 H7 105.9 . . ?

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 N2 C6 C5 -176.6(5) . . . . ?
Zn1 N2 C2 C3 177.3(9) . . . . ?
N2 C6 C5 C4 -1.9(11) . . . . ?
N2 C2 C3 C4 0.4(18) . . . . ?
C6 N2 C2 C3 -1.5(14) . . . . ?
C7A C4 C5 C6 -179.2(6) . . . . ?
C7A C4 C3 C2 179.8(9) . . . . ?
C5 C4 C7A C8A -30.6(13) . . . . ?
C5 C4 C7A C9A 90.5(12) . . . . ?
C5 C4 C3 C2 0.0(15) . . . . ?
C5 C4 C7 C9B 28(4) . . . . ?
C5 C4 C7 C8B -110(2) . . . . ?
C2 N2 C6 C5 2.2(11) . . . . ?
C3 C4 C7A C8A 149.6(11) . . . . ?
C3 C4 C7A C9A -89.3(14) . . . . ?
C3 C4 C5 C6 0.7(11) . . . . ?
C3 C4 C7 C9B -152(4) . . . . ?
C3 C4 C7 C8B 70(3) . . . . ?
C7 C4 C5 C6 -179.2(6) . . . . ?
C7 C4 C3 C2 179.8(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
