# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_bbbb
_database_code_depnum_ccdc_archive 'CCDC 2019159'
loop_
_audit_author_name
_audit_author_address
DZNphme
;guangxi normal university
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C28 H26 N8 S2 Zn, C H4 O, H2 O'
_chemical_formula_sum            'C29 H32 N8 O2 S2 Zn'
_chemical_formula_weight         654.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.610(4)
_cell_length_b                   18.595(4)
_cell_length_c                   11.731(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.745(4)
_cell_angle_gamma                90
_cell_volume                     3052.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9736
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.468
_cell_measurement_theta_min      2.191
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_preparation       'heated 343 k'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15179
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.480
_diffrn_reflns_theta_min         1.822
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2883
_reflns_number_total             3154
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.061
_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     210
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.076
_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)+(0.0367P)²+2.4179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-C
 1.5 with sigma of 0.02
3. Rigid bond restraints
 S002, Zn01
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
4. Others
 Fixed Sof: O2(0.5) H2(0.5) O1(0.5) H1A(0.5) H1B(0.5) C(0.5) HA(0.5) HB(0.5)
 HC(0.5)
5.a Free rotating group:
 O1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 N005(H005), C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F),
 C00G(H00G), C00I(H00J), C00J(H00K), C00K(H00L)
5.c Idealised Me refined as rotating group:
 C00H(H00B,H00H,H00I), C(HA,HB,HC)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.500000 0.31133(2) 0.250000 0.02794(9) Uani 1 2 d S TU P . .
S002 S 0.51964(3) 0.39811(2) 0.41491(3) 0.03172(10) Uani 1 1 d . U . . .
N003 N 0.37104(9) 0.29502(7) 0.29567(11) 0.0272(3) Uani 1 1 d . . . . .
N004 N 0.42020(9) 0.22492(7) 0.12480(12) 0.0325(3) Uani 1 1 d . . . . .
N005 N 0.38180(10) 0.42737(8) 0.51122(12) 0.0345(3) Uani 1 1 d . . . . .
H005 H 0.425547 0.454818 0.554459 0.041 Uiso 1 1 calc R U . . .
N006 N 0.34581(9) 0.33249(7) 0.38264(12) 0.0331(3) Uani 1 1 d . . . . .
C007 C 0.33639(11) 0.20789(8) 0.14373(14) 0.0308(3) Uani 1 1 d . . . . .
C008 C 0.28933(11) 0.43279(8) 0.52812(14) 0.0307(3) Uani 1 1 d . . . . .
C009 C 0.40799(10) 0.38302(8) 0.43337(13) 0.0272(3) Uani 1 1 d . . . . .
C00A C 0.31477(11) 0.24487(9) 0.24266(15) 0.0345(3) Uani 1 1 d . . . . .
H00A H 0.261482 0.232316 0.266536 0.041 Uiso 1 1 calc R U . . .
C00B C 0.28263(12) 0.44344(8) 0.64329(15) 0.0329(3) Uani 1 1 d . . . . .
C00C C 0.27187(13) 0.16113(9) 0.06986(16) 0.0400(4) Uani 1 1 d . . . . .
H00C H 0.214406 0.150103 0.085043 0.048 Uiso 1 1 calc R U . . .
C00D C 0.19188(13) 0.45009(10) 0.65843(18) 0.0430(4) Uani 1 1 d . . . . .
H00D H 0.186126 0.456944 0.734596 0.052 Uiso 1 1 calc R U . . .
C00E C 0.20706(13) 0.43076(11) 0.43234(17) 0.0458(4) Uani 1 1 d . . . . .
H00E H 0.211877 0.424760 0.355571 0.055 Uiso 1 1 calc R U . . .
C00F C 0.29410(14) 0.13129(10) -0.02617(18) 0.0475(4) Uani 1 1 d . . . . .
H00F H 0.252168 0.099381 -0.076220 0.057 Uiso 1 1 calc R U . . .
C00G C 0.37911(15) 0.14926(11) -0.04722(18) 0.0494(5) Uani 1 1 d . . . . .
H00G H 0.395288 0.130426 -0.112271 0.059 Uiso 1 1 calc R U . . .
C00H C 0.37023(14) 0.44776(13) 0.74789(16) 0.0499(5) Uani 1 1 d . . . . .
H00B H 0.407072 0.404557 0.752405 0.075 Uiso 1 1 calc R U . . .
H00H H 0.351717 0.453103 0.819594 0.075 Uiso 1 1 calc R U . . .
H00I H 0.408012 0.488391 0.738693 0.075 Uiso 1 1 calc R U . . .
C00I C 0.11063(14) 0.44678(12) 0.5636(2) 0.0531(5) Uani 1 1 d . . . . .
H00J H 0.050747 0.450740 0.575997 0.064 Uiso 1 1 calc R U . . .
C00J C 0.43993(14) 0.19601(10) 0.03065(17) 0.0438(4) Uani 1 1 d . . . . .
H00K H 0.497560 0.207870 0.016592 0.053 Uiso 1 1 calc R U . . .
C00K C 0.11831(14) 0.43757(13) 0.4505(2) 0.0579(6) Uani 1 1 d . . . . .
H00L H 0.063515 0.435942 0.386015 0.070 Uiso 1 1 calc R U . . .
O2 O -0.0147(12) 0.3096(2) 0.2383(19) 0.089(3) Uani 0.5 1 d D . P A -1
H2 H -0.064866 0.296915 0.190319 0.134 Uiso 0.5 1 calc R U P A -1
O1 O 0.1788(3) 0.2572(2) 0.4249(3) 0.0735(10) Uani 0.5 1 d G . P . .
H1A H 0.222782 0.288808 0.441588 0.110 Uiso 0.5 1 d G U P . .
H1B H 0.190559 0.230748 0.486474 0.110 Uiso 0.5 1 d G U P . .
C C 0.0425(5) 0.2484(4) 0.2813(8) 0.106(2) Uani 0.5 1 d D . P A -1
HA H 0.054677 0.223211 0.215782 0.159 Uiso 0.5 1 calc R U P A -1
HB H 0.009547 0.217222 0.321535 0.159 Uiso 0.5 1 calc R U P A -1
HC H 0.101991 0.263351 0.335840 0.159 Uiso 0.5 1 calc R U P A -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 S002 2.4716(6) . ?
Zn01 S002 2.4716(6) 2_655 ?
Zn01 N003 2.1239(13) . ?
Zn01 N003 2.1239(13) 2_655 ?
Zn01 N004 2.2609(13) 2_655 ?
Zn01 N004 2.2609(14) . ?
S002 C009 1.7293(15) . ?
N003 N006 1.3708(18) . ?
N003 C00A 1.280(2) . ?
N004 C007 1.344(2) . ?
N004 C00J 1.333(2) . ?
N005 H005 0.8600 . ?
N005 C008 1.425(2) . ?
N005 C009 1.3645(19) . ?
N006 C009 1.323(2) . ?
C007 C00A 1.460(2) . ?
C007 C00C 1.387(2) . ?
C008 C00B 1.397(2) . ?
C008 C00E 1.389(2) . ?
C00A H00A 0.9300 . ?
C00B C00D 1.393(2) . ?
C00B C00H 1.498(2) . ?
C00C H00C 0.9300 . ?
C00C C00F 1.376(3) . ?
C00D H00D 0.9300 . ?
C00D C00I 1.374(3) . ?
C00E H00E 0.9300 . ?
C00E C00K 1.379(3) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.376(3) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.383(3) . ?
C00H H00B 0.9600 . ?
C00H H00H 0.9600 . ?
C00H H00I 0.9600 . ?
C00I H00J 0.9300 . ?
C00I C00K 1.375(3) . ?
C00J H00K 0.9300 . ?
C00K H00L 0.9300 . ?
O2 H2 0.8200 . ?
O2 C 1.415(11) . ?
O1 H1A 0.8511 . ?
O1 H1B 0.8498 . ?
C HA 0.9600 . ?
C HB 0.9600 . ?
C HC 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
S002 Zn01 S002 98.48(3) 2_655 . ?
N003 Zn01 S002 78.88(4) 2_655 2_655 ?
N003 Zn01 S002 112.29(4) . 2_655 ?
N003 Zn01 S002 78.88(4) . . ?
N003 Zn01 S002 112.29(4) 2_655 . ?
N003 Zn01 N003 163.58(7) 2_655 . ?
N003 Zn01 N004 74.54(5) . . ?
N003 Zn01 N004 74.54(5) 2_655 2_655 ?
N003 Zn01 N004 93.64(5) . 2_655 ?
N003 Zn01 N004 93.64(5) 2_655 . ?
N004 Zn01 S002 153.42(3) . . ?
N004 Zn01 S002 91.93(4) . 2_655 ?
N004 Zn01 S002 91.93(4) 2_655 . ?
N004 Zn01 S002 153.42(4) 2_655 2_655 ?
N004 Zn01 N004 89.42(7) 2_655 . ?
C009 S002 Zn01 95.23(5) . . ?
N006 N003 Zn01 124.30(9) . . ?
C00A N003 Zn01 118.29(11) . . ?
C00A N003 N006 117.34(13) . . ?
C007 N004 Zn01 112.59(10) . . ?
C00J N004 Zn01 129.12(12) . . ?
C00J N004 C007 117.83(14) . . ?
C008 N005 H005 116.7 . . ?
C009 N005 H005 116.7 . . ?
C009 N005 C008 126.59(13) . . ?
C009 N006 N003 113.50(12) . . ?
N004 C007 C00A 115.88(13) . . ?
N004 C007 C00C 122.14(15) . . ?
C00C C007 C00A 121.88(15) . . ?
C00B C008 N005 118.57(14) . . ?
C00E C008 N005 121.31(15) . . ?
C00E C008 C00B 120.06(15) . . ?
N005 C009 S002 116.25(11) . . ?
N006 C009 S002 127.53(11) . . ?
N006 C009 N005 116.21(13) . . ?
N003 C00A C007 118.28(14) . . ?
N003 C00A H00A 120.9 . . ?
C007 C00A H00A 120.9 . . ?
C008 C00B C00H 121.23(15) . . ?
C00D C00B C008 118.07(16) . . ?
C00D C00B C00H 120.70(16) . . ?
C007 C00C H00C 120.5 . . ?
C00F C00C C007 119.07(17) . . ?
C00F C00C H00C 120.5 . . ?
C00B C00D H00D 119.2 . . ?
C00I C00D C00B 121.66(18) . . ?
C00I C00D H00D 119.2 . . ?
C008 C00E H00E 119.8 . . ?
C00K C00E C008 120.36(18) . . ?
C00K C00E H00E 119.8 . . ?
C00C C00F H00F 120.4 . . ?
C00G C00F C00C 119.17(17) . . ?
C00G C00F H00F 120.4 . . ?
C00F C00G H00G 120.8 . . ?
C00F C00G C00J 118.41(17) . . ?
C00J C00G H00G 120.8 . . ?
C00B C00H H00B 109.5 . . ?
C00B C00H H00H 109.5 . . ?
C00B C00H H00I 109.5 . . ?
H00B C00H H00H 109.5 . . ?
H00B C00H H00I 109.5 . . ?
H00H C00H H00I 109.5 . . ?
C00D C00I H00J 120.2 . . ?
C00D C00I C00K 119.68(18) . . ?
C00K C00I H00J 120.2 . . ?
N004 C00J C00G 123.36(17) . . ?
N004 C00J H00K 118.3 . . ?
C00G C00J H00K 118.3 . . ?
C00E C00K H00L 119.9 . . ?
C00I C00K C00E 120.16(19) . . ?
C00I C00K H00L 119.9 . . ?
C O2 H2 109.5 . . ?
H1A O1 H1B 104.4 . . ?
O2 C HA 109.5 . . ?
O2 C HB 109.5 . . ?
O2 C HC 109.5 . . ?
HA C HB 109.5 . . ?
HA C HC 109.5 . . ?
HB C HC 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 S002 C009 N005 -172.98(11) . . . . ?
Zn01 S002 C009 N006 8.56(14) . . . . ?
Zn01 N003 N006 C009 2.86(19) . . . . ?
Zn01 N003 C00A C007 -7.6(2) . . . . ?
Zn01 N004 C007 C00A -2.69(17) . . . . ?
Zn01 N004 C007 C00C 173.82(13) . . . . ?
Zn01 N004 C00J C00G -172.18(15) . . . . ?
N003 N006 C009 S002 -8.5(2) . . . . ?
N003 N006 C009 N005 173.01(13) . . . . ?
N004 C007 C00A N003 6.8(2) . . . . ?
N004 C007 C00C C00F -0.2(3) . . . . ?
N005 C008 C00B C00D 178.75(15) . . . . ?
N005 C008 C00B C00H -1.1(2) . . . . ?
N005 C008 C00E C00K -178.67(18) . . . . ?
N006 N003 C00A C007 175.45(14) . . . . ?
C007 N004 C00J C00G -0.5(3) . . . . ?
C007 C00C C00F C00G -0.8(3) . . . . ?
C008 N005 C009 S002 169.94(13) . . . . ?
C008 N005 C009 N006 -11.4(2) . . . . ?
C008 C00B C00D C00I -0.3(3) . . . . ?
C008 C00E C00K C00I 0.3(3) . . . . ?
C009 N005 C008 C00B 142.49(16) . . . . ?
C009 N005 C008 C00E -40.3(2) . . . . ?
C00A N003 N006 C009 179.64(14) . . . . ?
C00A C007 C00C C00F 176.11(16) . . . . ?
C00B C008 C00E C00K -1.5(3) . . . . ?
C00B C00D C00I C00K -0.8(3) . . . . ?
C00C C007 C00A N003 -169.71(16) . . . . ?
C00C C00F C00G C00J 1.0(3) . . . . ?
C00D C00I C00K C00E 0.8(3) . . . . ?
C00E C008 C00B C00D 1.5(2) . . . . ?
C00E C008 C00B C00H -178.42(18) . . . . ?
C00F C00G C00J N004 -0.4(3) . . . . ?
C00H C00B C00D C00I 179.55(19) . . . . ?
C00J N004 C007 C00A -175.67(16) . . . . ?
C00J N004 C007 C00C 0.8(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_pjh-zn-n
_database_code_depnum_ccdc_archive 'CCDC 2234287'
loop_
_audit_author_name
_audit_author_address
DZNN
;guangxi normal university
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C7 H8 Cl2 N4 S Zn'
_chemical_formula_sum            'C7 H8 Cl2 N4 S Zn'
_chemical_formula_weight         316.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.4725(2)
_cell_length_b                   13.9731(5)
_cell_length_c                   10.8484(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.392(3)
_cell_angle_gamma                90.00
_cell_volume                     1130.74(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2733
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.2580
_cell_measurement_theta_min      3.9850
_exptl_absorpt_coefficient_mu    2.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48178
_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_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_preparation       'heated 343k'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6245
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.41
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  62.00   1.00    2.33    --   17.93 -19.00 150.00  117
  2  ω    -20.00  60.00   1.00    2.33    --   17.93 -99.00 120.00   80
  3  ω    -12.00  88.00   1.00    2.33    --   17.93  77.00  30.00  100
  4  ω    -68.00 -34.00   1.00    2.33    --  -19.72 178.00 -30.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0936137000
_diffrn_orient_matrix_UB_12      -0.0056946000
_diffrn_orient_matrix_UB_13      0.0050318000
_diffrn_orient_matrix_UB_21      0.0125883000
_diffrn_orient_matrix_UB_22      -0.0497345000
_diffrn_orient_matrix_UB_23      0.0102779000
_diffrn_orient_matrix_UB_31      0.0110376000
_diffrn_orient_matrix_UB_32      0.0083734000
_diffrn_orient_matrix_UB_33      0.0644924000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1747
_reflns_number_total             1986
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1986
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0389P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0680
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C22(H22)
2.b X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.04300(3) 0.33713(2) 0.76433(2) 0.03288(12) Uani 1 1 d . . .
S2 S 0.08957(9) 0.16417(5) 0.74210(6) 0.04166(19) Uani 1 1 d . . .
Cl2 Cl -0.06833(8) 0.35848(5) 0.95516(5) 0.04223(18) Uani 1 1 d . . .
Cl1 Cl 0.34299(8) 0.37584(5) 0.78046(6) 0.04864(19) Uani 1 1 d . . .
C1 C -0.1917(3) 0.45916(18) 0.59335(19) 0.0321(5) Uani 1 1 d . . .
N2 N -0.1643(2) 0.29532(15) 0.62216(15) 0.0309(4) Uani 1 1 d . . .
N3 N -0.2028(3) 0.20207(16) 0.59921(17) 0.0371(5) Uani 1 1 d . . .
H3 H -0.2966 0.1860 0.5541 0.045 Uiso 1 1 calc R . .
N4 N -0.1289(3) 0.04524(16) 0.61987(17) 0.0434(5) Uani 1 1 d . . .
H4A H -0.2214 0.0323 0.5718 0.052 Uiso 1 1 calc R . .
H4B H -0.0615 -0.0003 0.6491 0.052 Uiso 1 1 calc R . .
C5 C -0.2503(3) 0.36200(18) 0.5653(2) 0.0356(6) Uani 1 1 d . . .
H5 H -0.3457 0.3493 0.5087 0.043 Uiso 1 1 calc R . .
N1 N -0.0601(2) 0.46716(14) 0.68384(16) 0.0318(4) Uani 1 1 d . . .
C7 C -0.0904(3) 0.13487(18) 0.64881(19) 0.0313(5) Uani 1 1 d . . .
C10 C -0.0664(4) 0.6360(2) 0.6571(2) 0.0463(7) Uani 1 1 d . . .
H10 H -0.0233 0.6958 0.6820 0.056 Uiso 1 1 calc R . .
C11 C -0.0014(3) 0.5539(2) 0.7145(2) 0.0415(6) Uani 1 1 d . . .
H11 H 0.0877 0.5598 0.7776 0.050 Uiso 1 1 calc R . .
C12 C -0.2601(3) 0.5382(2) 0.5308(2) 0.0435(6) Uani 1 1 d . . .
H12 H -0.3488 0.5310 0.4676 0.052 Uiso 1 1 calc R . .
C22 C -0.1966(3) 0.6275(2) 0.5622(2) 0.0477(7) Uani 1 1 d . . .
H22 H -0.2406 0.6815 0.5203 0.057 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S2 2.4556(7) . ?
Zn1 Cl2 2.2958(6) . ?
Zn1 Cl1 2.3026(6) . ?
Zn1 N2 2.1993(18) . ?
Zn1 N1 2.1396(19) . ?
S2 C7 1.685(2) . ?
C1 C5 1.453(3) . ?
C1 N1 1.353(3) . ?
C1 C12 1.379(3) . ?
N2 N3 1.354(3) . ?
N2 C5 1.271(3) . ?
N3 H3 0.8600 . ?
N3 C7 1.350(3) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C7 1.319(3) . ?
C5 H5 0.9300 . ?
N1 C11 1.325(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(4) . ?
C10 C22 1.380(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C22 1.371(4) . ?
C22 H22 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
Cl2 Zn1 S2 106.11(3) . . ?
Cl2 Zn1 Cl1 107.70(3) . . ?
Cl1 Zn1 S2 95.49(3) . . ?
N2 Zn1 S2 76.57(6) . . ?
N2 Zn1 Cl2 112.90(5) . . ?
N2 Zn1 Cl1 139.28(5) . . ?
N1 Zn1 S2 147.72(5) . . ?
N1 Zn1 Cl2 96.70(5) . . ?
N1 Zn1 Cl1 99.03(5) . . ?
N1 Zn1 N2 73.60(7) . . ?
C7 S2 Zn1 100.68(9) . . ?
N1 C1 C5 115.2(2) . . ?
N1 C1 C12 121.6(2) . . ?
C12 C1 C5 123.2(2) . . ?
N3 N2 Zn1 121.18(14) . . ?
C5 N2 Zn1 117.44(17) . . ?
C5 N2 N3 121.34(19) . . ?
N2 N3 H3 120.8 . . ?
C7 N3 N2 118.39(19) . . ?
C7 N3 H3 120.8 . . ?
H4A N4 H4B 120.0 . . ?
C7 N4 H4A 120.0 . . ?
C7 N4 H4B 120.0 . . ?
C1 C5 H5 121.8 . . ?
N2 C5 C1 116.5(2) . . ?
N2 C5 H5 121.8 . . ?
C1 N1 Zn1 117.06(15) . . ?
C11 N1 Zn1 124.66(16) . . ?
C11 N1 C1 118.3(2) . . ?
N3 C7 S2 121.73(19) . . ?
N4 C7 S2 121.92(19) . . ?
N4 C7 N3 116.4(2) . . ?
C11 C10 H10 120.7 . . ?
C11 C10 C22 118.7(3) . . ?
C22 C10 H10 120.7 . . ?
N1 C11 C10 123.0(2) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C1 C12 H12 120.2 . . ?
C22 C12 C1 119.6(2) . . ?
C22 C12 H12 120.2 . . ?
C10 C22 H22 120.6 . . ?
C12 C22 C10 118.8(2) . . ?
C12 C22 H22 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 S2 C7 N3 6.01(19) . . . . ?
Zn1 S2 C7 N4 -174.25(17) . . . . ?
Zn1 N2 N3 C7 -11.9(2) . . . . ?
Zn1 N2 C5 C1 5.0(3) . . . . ?
Zn1 N1 C11 C10 177.34(17) . . . . ?
S2 Zn1 N2 N3 11.70(14) . . . . ?
S2 Zn1 N2 C5 -170.50(17) . . . . ?
S2 Zn1 N1 C1 23.6(2) . . . . ?
S2 Zn1 N1 C11 -154.85(14) . . . . ?
Cl2 Zn1 S2 C7 102.40(8) . . . . ?
Cl2 Zn1 N2 N3 -90.36(15) . . . . ?
Cl2 Zn1 N2 C5 87.44(16) . . . . ?
Cl2 Zn1 N1 C1 -111.59(14) . . . . ?
Cl2 Zn1 N1 C11 70.00(17) . . . . ?
Cl1 Zn1 S2 C7 -147.38(8) . . . . ?
Cl1 Zn1 N2 N3 94.42(16) . . . . ?
Cl1 Zn1 N2 C5 -87.78(18) . . . . ?
Cl1 Zn1 N1 C1 139.22(14) . . . . ?
Cl1 Zn1 N1 C11 -39.19(18) . . . . ?
C1 N1 C11 C10 -1.1(3) . . . . ?
C1 C12 C22 C10 -0.6(4) . . . . ?
N2 Zn1 S2 C7 -7.93(9) . . . . ?
N2 Zn1 N1 C1 0.36(14) . . . . ?
N2 Zn1 N1 C11 -178.05(19) . . . . ?
N2 N3 C7 S2 2.5(3) . . . . ?
N2 N3 C7 N4 -177.23(19) . . . . ?
N3 N2 C5 C1 -177.23(19) . . . . ?
C5 C1 N1 Zn1 1.9(2) . . . . ?
C5 C1 N1 C11 -179.56(19) . . . . ?
C5 C1 C12 C22 -179.5(2) . . . . ?
C5 N2 N3 C7 170.4(2) . . . . ?
N1 Zn1 S2 C7 -30.79(13) . . . . ?
N1 Zn1 N2 N3 179.20(16) . . . . ?
N1 Zn1 N2 C5 -3.00(16) . . . . ?
N1 C1 C5 N2 -4.6(3) . . . . ?
N1 C1 C12 C22 -1.4(3) . . . . ?
C11 C10 C22 C12 1.8(4) . . . . ?
C12 C1 C5 N2 173.6(2) . . . . ?
C12 C1 N1 Zn1 -176.26(16) . . . . ?
C12 C1 N1 C11 2.3(3) . . . . ?
C22 C10 C11 N1 -1.0(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.652
_oxdiff_exptl_absorpt_empirical_full_min 0.580
####################################################################### 
# 
# 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_20200629-YF-PJH-ZNN1
_database_code_depnum_ccdc_archive 'CCDC 2234288'
loop_
_audit_author_name
_audit_author_address
DZNme
;guangxi normal university
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C16 H18 N8 S2 Zn'
_chemical_formula_sum            'C16 H18 N8 S2 Zn'
_chemical_formula_weight         451.903
_chemical_absolute_configuration ad
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      19
_cell_length_a                   9.4043(8)
_cell_length_b                   12.9146(14)
_cell_length_c                   16.6007(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2016.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2852
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.9690
_cell_measurement_theta_min      3.8250
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43242
_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_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       plate
_exptl_crystal_F_000             930.530
_exptl_crystal_preparation       'heated 343k'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.9957
_diffrn_reflns_Laue_measured_fraction_max 0.9960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8841
_diffrn_reflns_point_group_measured_fraction_full 0.9202
_diffrn_reflns_point_group_measured_fraction_max 0.9111
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.63
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9957
_diffrn_measured_fraction_theta_max 0.9960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  94.00   1.00    1.50    --   17.93-178.00  30.00   60
  2  ω     35.00  94.00   1.00    1.50    --   17.93 178.00 120.00   59
  3  ω    -96.00 -34.00   1.00    1.50    --  -19.72 178.00  60.00   62
  4  ω    -12.00  24.00   1.00    1.50    --   17.93  77.00 -30.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0173412000
_diffrn_orient_matrix_UB_12      -0.0421331000
_diffrn_orient_matrix_UB_13      0.0256444000
_diffrn_orient_matrix_UB_21      0.0513485000
_diffrn_orient_matrix_UB_22      -0.0171369000
_diffrn_orient_matrix_UB_23      -0.0283783000
_diffrn_orient_matrix_UB_31      0.0524264000
_diffrn_orient_matrix_UB_32      0.0306782000
_diffrn_orient_matrix_UB_33      0.0191685000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.798
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_gt                3282
_reflns_number_total             3619
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.2951
_refine_diff_density_min         -0.4792
_refine_diff_density_rms         0.0679
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.003(14)
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             5.6062
_refine_ls_goodness_of_fit_ref   0.9901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      0.9901
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0856
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N009(H009), N4(H4), C00C(H00C), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00P(H00P), C00Q(H00Q)
2.b Idealised Me refined as rotating group:
 C00O(H00a,H00b,H00d), C00R(H00e,H00f,H00n)
;
_atom_sites_solution_primary     dual
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Zn1 Zn 0.66243(4) 0.40446(3) 0.20027(2) 0.03265(12) Uani 1.000000 .
S1 S 0.74963(10) 0.28090(8) 0.09947(5) 0.0391(2) Uani 1.000000 .
S2 S 0.86756(9) 0.51787(7) 0.21777(6) 0.0384(2) Uani 1.000000 .
N6 N 0.5838(3) 0.5505(2) 0.15684(17) 0.0331(7) Uani 1.000000 .
N2 N 0.7534(3) 0.2887(2) 0.27579(16) 0.0331(7) Uani 1.000000 .
N5 N 0.4432(3) 0.3749(2) 0.16862(17) 0.0332(7) Uani 1.000000 .
N3 N 0.8350(3) 0.2109(2) 0.24833(16) 0.0381(7) Uani 1.000000 .
N1 N 0.5834(3) 0.4395(2) 0.32942(17) 0.0351(7) Uani 1.000000 .
N009 N 0.8781(3) 0.7098(2) 0.16873(19) 0.0466(8) Uani 1.000000 .
H009 H 0.9660(3) 0.7030(2) 0.18208(19) 0.0559(10) Uiso 1.000000 R
N10 N 0.6602(3) 0.6392(2) 0.14998(17) 0.0388(7) Uani 1.000000 .
N4 N 0.9146(3) 0.1243(3) 0.14080(19) 0.0463(8) Uani 1.000000 .
H4 H 0.9504(3) 0.0841(3) 0.17685(19) 0.0555(10) Uiso 1.000000 R
C00C C 0.4501(4) 0.5543(3) 0.1425(2) 0.0408(9) Uani 1.000000 .
H00C H 0.4060(4) 0.6162(3) 0.1288(2) 0.0489(11) Uiso 1.000000 R
C00D C 0.3698(3) 0.4588(3) 0.1485(2) 0.0367(8) Uani 1.000000 .
C00E C 0.8353(4) 0.2032(3) 0.1670(2) 0.0339(7) Uani 1.000000 .
C00F C 0.6615(4) 0.3872(3) 0.38360(19) 0.0366(8) Uani 1.000000 .
C00G C 0.3791(4) 0.2838(3) 0.1695(2) 0.0445(9) Uani 1.000000 .
H00G H 0.4318(4) 0.2254(3) 0.1829(2) 0.0534(11) Uiso 1.000000 R
C00H C 0.4998(4) 0.5149(3) 0.3565(2) 0.0471(10) Uani 1.000000 .
H00H H 0.4430(4) 0.5500(3) 0.3197(2) 0.0565(12) Uiso 1.000000 R
C00I C 0.2370(4) 0.2724(4) 0.1512(2) 0.0495(10) Uani 1.000000 .
H00I H 0.1946(4) 0.2073(4) 0.1508(2) 0.0594(12) Uiso 1.000000 R
C00J C 0.4928(5) 0.5439(3) 0.4369(3) 0.0579(12) Uani 1.000000 .
H00J H 0.4336(5) 0.5975(3) 0.4535(3) 0.0695(15) Uiso 1.000000 R
C00K C 0.6610(5) 0.4117(3) 0.4649(2) 0.0544(11) Uani 1.000000 .
H00K H 0.7172(5) 0.3752(3) 0.5011(2) 0.0652(13) Uiso 1.000000 R
C00L C 0.1606(4) 0.3589(4) 0.1339(2) 0.0525(11) Uani 1.000000 .
H00L H 0.0639(4) 0.3537(4) 0.1229(2) 0.0631(13) Uiso 1.000000 R
C00M C 0.7488(4) 0.3048(3) 0.3530(2) 0.0414(9) Uani 1.000000 .
H00M H 0.8014(4) 0.2636(3) 0.3879(2) 0.0497(11) Uiso 1.000000 R
C00N C 0.7947(4) 0.6272(3) 0.1759(2) 0.0356(8) Uani 1.000000 .
C00O C 0.8322(6) 0.8107(3) 0.1400(3) 0.0696(14) Uani 1.000000 .
H00a H 0.828(3) 0.8102(9) 0.0822(3) 0.104(2) Uiso 1.000000 GR
H00b H 0.7398(17) 0.8261(12) 0.1614(17) 0.104(2) Uiso 1.000000 GR
H00d H 0.899(2) 0.8626(5) 0.1575(18) 0.104(2) Uiso 1.000000 GR
C00P C 0.5748(5) 0.4918(4) 0.4909(3) 0.0635(13) Uani 1.000000 .
H00P H 0.5730(5) 0.5100(4) 0.5450(3) 0.0762(16) Uiso 1.000000 R
C00Q C 0.2255(4) 0.4532(4) 0.1324(3) 0.0508(11) Uani 1.000000 .
H00Q H 0.1738(4) 0.5127(4) 0.1208(3) 0.0609(13) Uiso 1.000000 R
C00R C 0.9463(5) 0.0997(4) 0.0577(2) 0.0629(13) Uani 1.000000 .
H00e H 0.974(3) 0.1617(6) 0.0298(5) 0.094(2) Uiso 1.000000 GR
H00f H 1.023(2) 0.050(2) 0.0557(2) 0.094(2) Uiso 1.000000 GR
H00n H 0.8635(12) 0.071(2) 0.0325(6) 0.094(2) Uiso 1.000000 GR


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 S1 2.4534(10) . ?
Zn1 S2 2.4395(9) . ?
Zn1 N6 2.151(3) . ?
Zn1 N2 2.130(3) . ?
Zn1 N5 2.162(3) . ?
Zn1 N1 2.314(3) . ?
S1 C00E 1.707(4) . ?
S2 C00N 1.716(4) . ?
N6 N10 1.356(4) . ?
N6 C00C 1.281(4) . ?
N2 N3 1.344(4) . ?
N2 C00M 1.299(5) . ?
N5 C00D 1.326(4) . ?
N5 C00G 1.322(5) . ?
N3 C00E 1.353(4) . ?
N1 C00F 1.343(4) . ?
N1 C00H 1.331(5) . ?
N009 H009 0.8600 . ?
N009 C00N 1.330(4) . ?
N009 C00O 1.454(5) . ?
N10 C00N 1.345(4) . ?
N4 H4 0.8600 . ?
N4 C00E 1.337(4) . ?
N4 C00R 1.446(5) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.450(5) . ?
C00D C00Q 1.385(5) . ?
C00F C00K 1.386(5) . ?
C00F C00M 1.436(5) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.378(5) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.388(5) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.359(6) . ?
C00J H00J 0.9300 . ?
C00J C00P 1.359(6) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.383(6) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.362(6) . ?
C00M H00M 0.9300 . ?
C00O H00a 0.9600 . ?
C00O H00b 0.9600 . ?
C00O H00d 0.9600 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R H00e 0.9600 . ?
C00R H00f 0.9600 . ?
C00R H00n 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
S2 Zn1 S1 101.97(3) . . ?
N6 Zn1 S1 117.18(8) . . ?
N6 Zn1 S2 77.59(8) . . ?
N2 Zn1 S1 79.09(8) . . ?
N2 Zn1 S2 91.92(8) . . ?
N2 Zn1 N6 161.96(11) . . ?
N5 Zn1 S1 92.20(8) . . ?
N5 Zn1 S2 152.76(8) . . ?
N5 Zn1 N6 75.24(11) . . ?
N5 Zn1 N2 113.73(11) . . ?
N1 Zn1 S1 150.05(8) . . ?
N1 Zn1 S2 91.51(8) . . ?
N1 Zn1 N6 91.66(10) . . ?
N1 Zn1 N2 73.78(10) . . ?
N1 Zn1 N5 87.33(10) . . ?
C00E S1 Zn1 95.27(12) . . ?
C00N S2 Zn1 97.46(12) . . ?
N10 N6 Zn1 125.9(2) . . ?
C00C N6 Zn1 115.7(3) . . ?
C00C N6 N10 118.2(3) . . ?
N3 N2 Zn1 123.7(2) . . ?
C00M N2 Zn1 117.1(3) . . ?
C00M N2 N3 118.2(3) . . ?
C00D N5 Zn1 114.4(2) . . ?
C00G N5 Zn1 126.1(2) . . ?
C00G N5 C00D 119.5(3) . . ?
C00E N3 N2 113.2(3) . . ?
C00F N1 Zn1 110.3(2) . . ?
C00H N1 Zn1 130.3(2) . . ?
C00H N1 C00F 117.7(3) . . ?
C00N N009 H009 117.5(2) . . ?
C00O N009 H009 117.5(2) . . ?
C00O N009 C00N 125.0(3) . . ?
C00N N10 N6 111.9(3) . . ?
C00E N4 H4 116.8(2) . . ?
C00R N4 H4 116.8(2) . . ?
C00R N4 C00E 126.4(3) . . ?
H00C C00C N6 121.1(2) . . ?
C00D C00C N6 117.8(3) . . ?
C00D C00C H00C 121.09(19) . . ?
C00C C00D N5 116.1(3) . . ?
C00Q C00D N5 121.1(4) . . ?
C00Q C00D C00C 122.8(4) . . ?
N3 C00E S1 127.7(3) . . ?
N4 C00E S1 119.9(3) . . ?
N4 C00E N3 112.5(3) . . ?
C00K C00F N1 122.3(3) . . ?
C00M C00F N1 116.6(3) . . ?
C00M C00F C00K 121.1(4) . . ?
H00G C00G N5 118.8(2) . . ?
C00I C00G N5 122.3(4) . . ?
C00I C00G H00G 118.8(3) . . ?
H00H C00H N1 118.3(2) . . ?
C00J C00H N1 123.4(4) . . ?
C00J C00H H00H 118.3(3) . . ?
H00I C00I C00G 120.9(3) . . ?
C00L C00I C00G 118.1(4) . . ?
C00L C00I H00I 120.9(2) . . ?
H00J C00J C00H 120.9(3) . . ?
C00P C00J C00H 118.2(4) . . ?
C00P C00J H00J 120.9(2) . . ?
H00K C00K C00F 120.8(2) . . ?
C00P C00K C00F 118.5(4) . . ?
C00P C00K H00K 120.8(2) . . ?
H00L C00L C00I 119.9(2) . . ?
C00Q C00L C00I 120.1(3) . . ?
C00Q C00L H00L 119.9(2) . . ?
C00F C00M N2 119.1(3) . . ?
H00M C00M N2 120.4(2) . . ?
H00M C00M C00F 120.4(2) . . ?
N009 C00N S2 117.4(3) . . ?
N10 C00N S2 126.9(3) . . ?
N10 C00N N009 115.7(3) . . ?
H00a C00O N009 109.5 . . ?
H00b C00O N009 109.5 . . ?
H00b C00O H00a 109.5 . . ?
H00d C00O N009 109.5 . . ?
H00d C00O H00a 109.5 . . ?
H00d C00O H00b 109.5 . . ?
C00K C00P C00J 119.8(4) . . ?
H00P C00P C00J 120.1(2) . . ?
H00P C00P C00K 120.1(2) . . ?
C00L C00Q C00D 118.8(4) . . ?
H00Q C00Q C00D 120.6(3) . . ?
H00Q C00Q C00L 120.6(2) . . ?
H00e C00R N4 109.5 . . ?
H00f C00R N4 109.5 . . ?
H00f C00R H00e 109.5 . . ?
H00n C00R N4 109.5 . . ?
H00n C00R H00e 109.5 . . ?
H00n C00R H00f 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 N6 N10 C00N -1.6(3) . . . . ?
Zn1 N6 C00C C00D -6.5(3) . . . . ?
Zn1 N2 N3 C00E -10.0(3) . . . . ?
Zn1 N2 C00M C00F 11.6(3) . . . . ?
Zn1 N5 C00D C00C 6.3(3) . . . . ?
Zn1 N5 C00D C00Q -175.3(3) . . . . ?
Zn1 N5 C00G C00I 177.5(3) . . . . ?
Zn1 N1 C00F C00K 164.2(3) . . . . ?
Zn1 N1 C00F C00M -14.7(3) . . . . ?
Zn1 N1 C00H C00J -161.3(4) . . . . ?
S1 C00E N3 N2 1.6(4) . . . . ?
S1 C00E N4 C00R 4.9(4) . . . . ?
S2 C00N N009 C00O -175.5(3) . . . . ?
S2 C00N N10 N6 -2.9(3) . . . . ?
N6 N10 C00N N009 177.8(3) . . . . ?
N6 C00C C00D N5 0.1(4) . . . . ?
N6 C00C C00D C00Q -178.3(4) . . . . ?
N2 N3 C00E N4 -178.8(3) . . . . ?
N2 C00M C00F N1 3.4(4) . . . . ?
N2 C00M C00F C00K -175.5(4) . . . . ?
N5 C00D C00Q C00L -3.0(4) . . . . ?
N5 C00G C00I C00L -1.7(5) . . . . ?
N3 C00E N4 C00R -174.8(4) . . . . ?
N1 C00F C00K C00P 1.1(4) . . . . ?
N1 C00H C00J C00P -0.6(5) . . . . ?
C00C C00D C00Q C00L 175.3(4) . . . . ?
C00D C00Q C00L C00I 0.3(5) . . . . ?
C00F C00K C00P C00J 0.4(5) . . . . ?
C00G C00I C00L C00Q 1.9(5) . . . . ?
C00H C00J C00P C00K -0.6(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.553
_oxdiff_exptl_absorpt_empirical_full_min 0.643
####################################################################### 
# 
# 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_pjh-zn-n2
_database_code_depnum_ccdc_archive 'CCDC 2234289'
loop_
_audit_author_name
_audit_author_address
DZNdme
;guangxi normal university
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C10 H15 Cl N4 O S Zn'
_chemical_formula_sum            'C10 H15 Cl N4 O S Zn'
_chemical_formula_weight         340.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.5232(4)
_cell_length_b                   9.5669(4)
_cell_length_c                   9.7810(4)
_cell_angle_alpha                101.592(4)
_cell_angle_beta                 94.606(4)
_cell_angle_gamma                97.946(4)
_cell_volume                     678.74(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3790
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.6030
_cell_measurement_theta_min      3.9630
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41022
_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_crystal_colour            'metallic brownish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             348
_exptl_crystal_preparation       'heated 343 k'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7327
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.38
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  38.00   1.00    3.00    --   17.77 -57.00-120.00   89
  2  ω     -1.00  73.00   1.00    3.00    --   17.77-121.00-148.00   74
  3  ω    -90.00  10.00   1.00    3.00    --  -19.57 -77.00 -60.00  100
  4  ω    -88.00   2.00   1.00    3.00    --  -19.57 -57.00  30.00   90
  5  ω    -93.00  25.00   1.00    3.00    --  -19.57 -19.00  90.00  118
  6  ω     -4.00  87.00   1.00    3.00    --   17.77  57.00 -90.00   91
  7  ω    -96.00 -34.00   1.00    3.00    --  -19.57 178.00 -60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0864681000
_diffrn_orient_matrix_UB_12      -0.0143993000
_diffrn_orient_matrix_UB_13      0.0221199000
_diffrn_orient_matrix_UB_21      -0.0113115000
_diffrn_orient_matrix_UB_22      0.0297167000
_diffrn_orient_matrix_UB_23      0.0706772000
_diffrn_orient_matrix_UB_31      -0.0396425000
_diffrn_orient_matrix_UB_32      -0.0691706000
_diffrn_orient_matrix_UB_33      0.0080297000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2208
_reflns_number_total             2392
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2392
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0430P)²+0.0625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 Zn1-H1
 2.657077 with sigma of 0.02
 C00F-H1
 1.882607 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E), C00G(H00H)
3.b Idealised Me refined as rotating group:
 C00F(H00B,H00F,H00G), C00H(H00I,H00J,H00K), C00I(H00L,H00M,H00N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.23915(3) 0.38378(2) 0.67197(2) 0.03039(11) Uani 1 1 d D . .
S1 S 0.29289(10) 0.16830(6) 0.52338(6) 0.04394(18) Uani 1 1 d . . .
Cl1 Cl 0.07220(9) 0.29554(6) 0.82803(7) 0.04876(18) Uani 1 1 d . . .
O1 O 0.4889(2) 0.46731(16) 0.78106(15) 0.0342(3) Uani 1 1 d D . .
H1 H 0.562(2) 0.525(2) 0.747(2) 0.051 Uiso 1 1 d D . .
N2 N 0.2613(2) 0.45345(17) 0.47881(17) 0.0277(4) Uani 1 1 d . . .
N3 N 0.3057(2) 0.36979(17) 0.36050(17) 0.0294(4) Uani 1 1 d . . .
N1 N 0.1651(2) 0.59910(18) 0.71253(18) 0.0312(4) Uani 1 1 d . . .
N4 N 0.3483(2) 0.14275(18) 0.25659(18) 0.0349(4) Uani 1 1 d . . .
C009 C 0.1906(3) 0.6695(2) 0.6076(2) 0.0304(5) Uani 1 1 d . . .
C00A C 0.2384(3) 0.5835(2) 0.4784(2) 0.0314(5) Uani 1 1 d . . .
H00A H 0.2517 0.6219 0.3990 0.038 Uiso 1 1 calc R . .
C00B C 0.3173(3) 0.2332(2) 0.3730(2) 0.0291(5) Uani 1 1 d . . .
C00C C 0.1697(3) 0.8125(2) 0.6200(3) 0.0402(6) Uani 1 1 d . . .
H00C H 0.1851 0.8579 0.5452 0.048 Uiso 1 1 calc R . .
C00D C 0.1252(3) 0.8870(3) 0.7466(3) 0.0461(6) Uani 1 1 d . . .
H00D H 0.1135 0.9842 0.7589 0.055 Uiso 1 1 calc R . .
C00E C 0.1189(3) 0.6714(2) 0.8321(2) 0.0385(5) Uani 1 1 d . . .
H00E H 0.0994 0.6231 0.9044 0.046 Uiso 1 1 calc R . .
C00F C 0.5917(4) 0.3923(3) 0.8615(3) 0.0480(6) Uani 1 1 d D . .
H00B H 0.6511 0.3269 0.8000 0.072 Uiso 1 1 calc R . .
H00F H 0.5131 0.3389 0.9121 0.072 Uiso 1 1 calc R . .
H00G H 0.6804 0.4605 0.9267 0.072 Uiso 1 1 calc R . .
C00G C 0.0988(3) 0.8153(3) 0.8529(3) 0.0435(6) Uani 1 1 d . . .
H00H H 0.0677 0.8629 0.9382 0.052 Uiso 1 1 calc R . .
C00H C 0.3694(4) -0.0063(2) 0.2553(3) 0.0478(6) Uani 1 1 d . . .
H00I H 0.4319 -0.0115 0.3432 0.072 Uiso 1 1 calc R . .
H00J H 0.4376 -0.0406 0.1802 0.072 Uiso 1 1 calc R . .
H00K H 0.2526 -0.0651 0.2418 0.072 Uiso 1 1 calc R . .
C00I C 0.3632(4) 0.1884(3) 0.1244(2) 0.0439(6) Uani 1 1 d . . .
H00L H 0.2858 0.2590 0.1174 0.066 Uiso 1 1 calc R . .
H00M H 0.3276 0.1063 0.0478 0.066 Uiso 1 1 calc R . .
H00N H 0.4859 0.2298 0.1206 0.066 Uiso 1 1 calc R . .


_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 S1 2.3761(6) . ?
Zn1 Cl1 2.2700(6) . ?
Zn1 O1 2.0558(15) . ?
Zn1 N2 2.1371(17) . ?
Zn1 N1 2.1762(17) . ?
S1 C00B 1.721(2) . ?
O1 H1 0.862(9) . ?
O1 C00F 1.419(3) . ?
N2 N3 1.362(2) . ?
N2 C00A 1.280(3) . ?
N3 C00B 1.351(3) . ?
N1 C009 1.349(3) . ?
N1 C00E 1.332(3) . ?
N4 C00B 1.343(3) . ?
N4 C00H 1.454(3) . ?
N4 C00I 1.453(3) . ?
C009 C00A 1.463(3) . ?
C009 C00C 1.380(3) . ?
C00A H00A 0.9300 . ?
C00C H00C 0.9300 . ?
C00C C00D 1.390(3) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.369(4) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.382(3) . ?
C00F H00B 0.9600 . ?
C00F H00F 0.9600 . ?
C00F H00G 0.9600 . ?
C00G H00H 0.9300 . ?
C00H H00I 0.9600 . ?
C00H H00J 0.9600 . ?
C00H H00K 0.9600 . ?
C00I H00L 0.9600 . ?
C00I H00M 0.9600 . ?
C00I H00N 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
Cl1 Zn1 S1 101.85(2) . . ?
O1 Zn1 S1 102.87(5) . . ?
O1 Zn1 Cl1 105.33(5) . . ?
O1 Zn1 N2 102.23(6) . . ?
O1 Zn1 N1 89.59(6) . . ?
N2 Zn1 S1 79.31(5) . . ?
N2 Zn1 Cl1 151.33(5) . . ?
N2 Zn1 N1 75.38(6) . . ?
N1 Zn1 S1 153.67(5) . . ?
N1 Zn1 Cl1 96.94(5) . . ?
C00B S1 Zn1 98.31(7) . . ?
Zn1 O1 H1 118.7(12) . . ?
C00F O1 Zn1 124.74(14) . . ?
C00F O1 H1 108.8(12) . . ?
N3 N2 Zn1 123.66(12) . . ?
C00A N2 Zn1 117.02(14) . . ?
C00A N2 N3 119.25(17) . . ?
C00B N3 N2 113.18(16) . . ?
C009 N1 Zn1 113.92(14) . . ?
C00E N1 Zn1 127.38(15) . . ?
C00E N1 C009 118.22(18) . . ?
C00B N4 C00H 122.05(18) . . ?
C00B N4 C00I 121.87(18) . . ?
C00I N4 C00H 116.08(18) . . ?
N1 C009 C00A 115.56(18) . . ?
N1 C009 C00C 122.3(2) . . ?
C00C C009 C00A 122.1(2) . . ?
N2 C00A C009 117.45(19) . . ?
N2 C00A H00A 121.3 . . ?
C009 C00A H00A 121.3 . . ?
N3 C00B S1 125.28(16) . . ?
N4 C00B S1 118.81(15) . . ?
N4 C00B N3 115.90(18) . . ?
C009 C00C H00C 120.7 . . ?
C009 C00C C00D 118.6(2) . . ?
C00D C00C H00C 120.7 . . ?
C00C C00D H00D 120.5 . . ?
C00G C00D C00C 119.0(2) . . ?
C00G C00D H00D 120.5 . . ?
N1 C00E H00E 118.7 . . ?
N1 C00E C00G 122.6(2) . . ?
C00G C00E H00E 118.7 . . ?
O1 C00F H00B 109.5 . . ?
O1 C00F H00F 109.5 . . ?
O1 C00F H00G 109.5 . . ?
H00B C00F H00F 109.5 . . ?
H00B C00F H00G 109.5 . . ?
H00F C00F H00G 109.5 . . ?
C00D C00G C00E 119.2(2) . . ?
C00D C00G H00H 120.4 . . ?
C00E C00G H00H 120.4 . . ?
N4 C00H H00I 109.5 . . ?
N4 C00H H00J 109.5 . . ?
N4 C00H H00K 109.5 . . ?
H00I C00H H00J 109.5 . . ?
H00I C00H H00K 109.5 . . ?
H00J C00H H00K 109.5 . . ?
N4 C00I H00L 109.5 . . ?
N4 C00I H00M 109.5 . . ?
N4 C00I H00N 109.5 . . ?
H00L C00I H00M 109.5 . . ?
H00L C00I H00N 109.5 . . ?
H00M C00I H00N 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 S1 C00B N3 0.05(19) . . . . ?
Zn1 S1 C00B N4 -179.01(15) . . . . ?
Zn1 N2 N3 C00B 6.0(2) . . . . ?
Zn1 N2 C00A C009 -3.0(3) . . . . ?
Zn1 N1 C009 C00A 8.2(2) . . . . ?
Zn1 N1 C009 C00C -172.98(18) . . . . ?
Zn1 N1 C00E C00G 170.64(17) . . . . ?
S1 Zn1 O1 C00F -55.81(17) . . . . ?
S1 Zn1 N2 N3 -4.86(14) . . . . ?
S1 Zn1 N2 C00A 178.17(16) . . . . ?
S1 Zn1 N1 C009 -23.7(2) . . . . ?
S1 Zn1 N1 C00E 164.42(14) . . . . ?
Cl1 Zn1 S1 C00B 152.84(8) . . . . ?
Cl1 Zn1 O1 C00F 50.51(17) . . . . ?
Cl1 Zn1 N2 N3 -100.03(16) . . . . ?
Cl1 Zn1 N2 C00A 83.00(18) . . . . ?
Cl1 Zn1 N1 C009 -159.14(14) . . . . ?
Cl1 Zn1 N1 C00E 29.01(19) . . . . ?
O1 Zn1 S1 C00B -98.19(8) . . . . ?
O1 Zn1 N2 N3 96.15(14) . . . . ?
O1 Zn1 N2 C00A -80.82(16) . . . . ?
O1 Zn1 N1 C009 95.46(15) . . . . ?
O1 Zn1 N1 C00E -76.39(18) . . . . ?
N2 Zn1 S1 C00B 2.07(8) . . . . ?
N2 Zn1 O1 C00F -137.46(17) . . . . ?
N2 Zn1 N1 C009 -7.30(14) . . . . ?
N2 Zn1 N1 C00E -179.15(19) . . . . ?
N2 N3 C00B S1 -3.6(3) . . . . ?
N2 N3 C00B N4 175.52(16) . . . . ?
N3 N2 C00A C009 179.91(16) . . . . ?
N1 Zn1 S1 C00B 18.25(14) . . . . ?
N1 Zn1 O1 C00F 147.59(17) . . . . ?
N1 Zn1 N2 N3 -177.52(16) . . . . ?
N1 Zn1 N2 C00A 5.51(16) . . . . ?
N1 C009 C00A N2 -3.7(3) . . . . ?
N1 C009 C00C C00D 1.7(4) . . . . ?
N1 C00E C00G C00D 0.7(4) . . . . ?
C009 N1 C00E C00G -0.9(3) . . . . ?
C009 C00C C00D C00G -1.8(4) . . . . ?
C00A N2 N3 C00B -177.06(18) . . . . ?
C00A C009 C00C C00D -179.6(2) . . . . ?
C00C C009 C00A N2 177.5(2) . . . . ?
C00C C00D C00G C00E 0.7(4) . . . . ?
C00E N1 C009 C00A -179.11(19) . . . . ?
C00E N1 C009 C00C -0.3(3) . . . . ?
C00H N4 C00B S1 -2.7(3) . . . . ?
C00H N4 C00B N3 178.16(19) . . . . ?
C00I N4 C00B S1 177.50(17) . . . . ?
C00I N4 C00B N3 -1.7(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.567
_oxdiff_exptl_absorpt_empirical_full_min 0.541
####################################################################### 
# 
# 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_20191230-PJH-ZN-N6AAA
_database_code_depnum_ccdc_archive 'CCDC 2234278'
loop_
_audit_author_name
_audit_author_address
DZNph
;guangxi normal university
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C13 H12 Cl2 N4 S Zn'
_chemical_formula_sum            'C13 H12 Cl2 N4 S Zn'
_chemical_formula_weight         392.634
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.2908(6)
_cell_length_b                   9.6604(10)
_cell_length_c                   10.9647(10)
_cell_angle_alpha                82.285(8)
_cell_angle_beta                 82.036(7)
_cell_angle_gamma                89.835(8)
_cell_volume                     757.80(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1325
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.8340
_cell_measurement_theta_min      3.5440
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52024
_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_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             397.591
_exptl_crystal_preparation       'heated 343 k'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.1186
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9926
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9978
_diffrn_reflns_theta_full        24.9997
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.51
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  63.00   1.00    2.00    --   17.93-105.00 138.00   78
  2  ω    -90.00  10.00   1.00    2.00    --  -19.72 -77.00-120.00  100
  3  ω    -89.00   2.00   1.00    2.00    --  -19.72 -57.00 -30.00   91
  4  ω    -45.00  53.00   1.00    2.00    --  -19.72  38.00-120.00   98
  5  ω    -93.00  24.00   1.00    2.00    --  -19.72 -19.00  30.00  117
  6  ω    -65.00 -10.00   1.00    2.00    --  -19.72 105.00-121.00   55
  7  ω    -41.00  49.00   1.00    2.00    --  -19.72  57.00   0.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0019335000
_diffrn_orient_matrix_UB_12      -0.0279602000
_diffrn_orient_matrix_UB_13      0.0630136000
_diffrn_orient_matrix_UB_21      0.0481802000
_diffrn_orient_matrix_UB_22      0.0606373000
_diffrn_orient_matrix_UB_23      0.0091063000
_diffrn_orient_matrix_UB_31      -0.0855999000
_diffrn_orient_matrix_UB_32      0.0321358000
_diffrn_orient_matrix_UB_33      0.0170977000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1780
_reflns_number_total             2675
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.6742
_refine_diff_density_min         -0.7075
_refine_diff_density_rms         0.1647
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             5.8087
_refine_ls_goodness_of_fit_ref   1.0123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.0123
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1147
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), C009(H009), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Zn1 Zn 0.24301(8) 0.57680(7) 0.28615(5) 0.0405(2) Uani 1.000000 .
Cl2 Cl 0.51916(18) 0.61775(14) 0.16555(12) 0.0446(4) Uani 1.000000 .
Cl1 Cl 0.00330(19) 0.68884(16) 0.20818(13) 0.0536(4) Uani 1.000000 .
S1 S 0.2773(2) 0.73883(15) 0.44562(13) 0.0502(4) Uani 1.000000 .
N2 N 0.2406(6) 0.4374(4) 0.4586(4) 0.0360(11) Uani 1.000000 .
N4 N 0.3143(6) 0.6476(4) 0.6838(4) 0.0379(11) Uani 1.000000 .
H4 H 0.3241(6) 0.5736(4) 0.7355(4) 0.0455(13) Uiso 1.000000 R
N3 N 0.2645(6) 0.4823(4) 0.5670(4) 0.0425(12) Uani 1.000000 .
H3 H 0.2663(6) 0.4232(4) 0.6329(4) 0.0510(14) Uiso 1.000000 R
N1 N 0.1852(6) 0.3702(5) 0.2446(4) 0.0409(11) Uani 1.000000 .
C009 C 0.2065(7) 0.3084(6) 0.4575(5) 0.0408(14) Uani 1.000000 .
H009 H 0.1988(7) 0.2443(6) 0.5294(5) 0.0490(17) Uiso 1.000000 R
C00A C 0.2857(7) 0.6212(5) 0.5712(5) 0.0349(13) Uani 1.000000 .
C00B C 0.1803(7) 0.2659(6) 0.3389(5) 0.0385(14) Uani 1.000000 .
C00C C 0.3317(7) 0.7732(6) 0.7350(5) 0.0357(13) Uani 1.000000 .
C00D C 0.3494(8) 0.9049(6) 0.6685(5) 0.0454(15) Uani 1.000000 .
H00D H 0.3527(8) 0.9174(6) 0.5826(5) 0.0545(18) Uiso 1.000000 R
C00E C 0.3622(8) 1.0195(6) 0.7322(5) 0.0483(15) Uani 1.000000 .
H00E H 0.3724(8) 1.1089(6) 0.6879(5) 0.0579(18) Uiso 1.000000 R
C00F C 0.3311(7) 0.7578(6) 0.8632(5) 0.0437(15) Uani 1.000000 .
H00F H 0.3225(7) 0.6687(6) 0.9082(5) 0.0525(18) Uiso 1.000000 R
C00G C 0.3430(8) 0.8715(6) 0.9241(5) 0.0521(16) Uani 1.000000 .
H00G H 0.3395(8) 0.8596(6) 1.0100(5) 0.0625(19) Uiso 1.000000 R
C00H C 0.1352(8) 0.2020(7) 0.1114(6) 0.0550(17) Uani 1.000000 .
H00H H 0.1183(8) 0.1838(7) 0.0325(6) 0.066(2) Uiso 1.000000 R
C00I C 0.1572(8) 0.1285(6) 0.3222(6) 0.0518(16) Uani 1.000000 .
H00I H 0.1579(8) 0.0577(6) 0.3886(6) 0.0622(19) Uiso 1.000000 R
C00J C 0.3603(8) 1.0038(7) 0.8579(6) 0.0546(17) Uani 1.000000 .
H00J H 0.3705(8) 1.0814(7) 0.8984(6) 0.066(2) Uiso 1.000000 R
C00K C 0.1633(8) 0.3374(7) 0.1342(5) 0.0548(17) Uani 1.000000 .
H00K H 0.1669(8) 0.4092(7) 0.0682(5) 0.066(2) Uiso 1.000000 R
C00L C 0.1330(8) 0.0968(7) 0.2064(6) 0.0571(17) Uani 1.000000 .
H00L H 0.1154(8) 0.0047(7) 0.1939(6) 0.068(2) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl2 2.2550(14) . ?
Zn1 Cl1 2.2608(14) . ?
Zn1 S1 2.5354(17) . ?
Zn1 N2 2.167(4) . ?
Zn1 N1 2.161(4) . ?
S1 C00A 1.672(5) . ?
N2 N3 1.352(5) . ?
N2 C009 1.274(6) . ?
N4 H4 0.8600 . ?
N4 C00A 1.338(6) . ?
N4 C00C 1.416(6) . ?
N3 H3 0.8600 . ?
N3 C00A 1.359(6) . ?
N1 C00B 1.341(6) . ?
N1 C00K 1.322(7) . ?
C009 H009 0.9300 . ?
C009 C00B 1.452(7) . ?
C00B C00I 1.377(7) . ?
C00C C00D 1.376(7) . ?
C00C C00F 1.394(7) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.396(7) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.363(7) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.369(7) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.379(7) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.386(8) . ?
C00H C00L 1.353(8) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.380(8) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00L H00L 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
Cl1 Zn1 Cl2 114.47(5) . . ?
S1 Zn1 Cl2 99.29(6) . . ?
S1 Zn1 Cl1 96.25(6) . . ?
N2 Zn1 Cl2 116.84(11) . . ?
N2 Zn1 Cl1 128.69(12) . . ?
N2 Zn1 S1 75.93(12) . . ?
N1 Zn1 Cl2 99.06(12) . . ?
N1 Zn1 Cl1 98.27(12) . . ?
N1 Zn1 S1 149.30(12) . . ?
N1 Zn1 N2 73.86(16) . . ?
C00A S1 Zn1 99.9(2) . . ?
N3 N2 Zn1 123.1(3) . . ?
C009 N2 Zn1 117.7(4) . . ?
C009 N2 N3 119.2(5) . . ?
C00A N4 H4 113.6(3) . . ?
C00C N4 H4 113.6(3) . . ?
C00C N4 C00A 132.8(4) . . ?
H3 N3 N2 120.2(3) . . ?
C00A N3 N2 119.6(4) . . ?
C00A N3 H3 120.2(3) . . ?
C00B N1 Zn1 116.3(4) . . ?
C00K N1 Zn1 125.9(4) . . ?
C00K N1 C00B 117.7(5) . . ?
H009 C009 N2 121.5(3) . . ?
C00B C009 N2 117.0(5) . . ?
C00B C009 H009 121.5(3) . . ?
N4 C00A S1 126.5(4) . . ?
N3 C00A S1 121.3(4) . . ?
N3 C00A N4 112.1(4) . . ?
C009 C00B N1 115.1(5) . . ?
C00I C00B N1 121.8(5) . . ?
C00I C00B C009 123.1(5) . . ?
C00D C00C N4 125.3(5) . . ?
C00F C00C N4 115.5(5) . . ?
C00F C00C C00D 119.2(5) . . ?
H00D C00D C00C 120.6(3) . . ?
C00E C00D C00C 118.8(5) . . ?
C00E C00D H00D 120.6(3) . . ?
H00E C00E C00D 119.2(3) . . ?
C00J C00E C00D 121.7(5) . . ?
C00J C00E H00E 119.2(4) . . ?
H00F C00F C00C 119.5(3) . . ?
C00G C00F C00C 121.1(5) . . ?
C00G C00F H00F 119.5(3) . . ?
H00G C00G C00F 120.0(3) . . ?
C00J C00G C00F 119.9(6) . . ?
C00J C00G H00G 120.0(4) . . ?
C00K C00H H00H 120.7(4) . . ?
C00L C00H H00H 120.7(4) . . ?
C00L C00H C00K 118.5(6) . . ?
H00I C00I C00B 120.2(4) . . ?
C00L C00I C00B 119.6(6) . . ?
C00L C00I H00I 120.2(4) . . ?
C00G C00J C00E 119.3(6) . . ?
H00J C00J C00E 120.4(4) . . ?
H00J C00J C00G 120.4(4) . . ?
C00H C00K N1 123.6(6) . . ?
H00K C00K N1 118.2(4) . . ?
H00K C00K C00H 118.2(4) . . ?
C00I C00L C00H 118.8(6) . . ?
H00L C00L C00H 120.6(4) . . ?
H00L C00L C00I 120.6(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 S1 C00A N4 175.8(3) . . . . ?
Zn1 S1 C00A N3 -3.5(3) . . . . ?
Zn1 N2 N3 C00A 2.1(4) . . . . ?
Zn1 N2 C009 C00B 2.6(4) . . . . ?
Zn1 N1 C00B C009 2.7(4) . . . . ?
Zn1 N1 C00B C00I -175.6(4) . . . . ?
Zn1 N1 C00K C00H 176.8(5) . . . . ?
S1 C00A N4 C00C 5.3(6) . . . . ?
S1 C00A N3 N2 1.6(5) . . . . ?
N2 N3 C00A N4 -177.8(5) . . . . ?
N2 C009 C00B N1 -3.5(5) . . . . ?
N2 C009 C00B C00I 174.7(5) . . . . ?
N4 C00C C00D C00E 178.9(6) . . . . ?
N4 C00C C00F C00G -178.6(5) . . . . ?
N1 C00B C00I C00L -1.9(6) . . . . ?
N1 C00K C00H C00L -1.1(7) . . . . ?
C009 C00B C00I C00L 180.0(6) . . . . ?
C00B C00I C00L C00H 0.9(6) . . . . ?
C00C C00D C00E C00J 0.9(6) . . . . ?
C00C C00F C00G C00J -1.5(6) . . . . ?
C00D C00E C00J C00G -0.8(7) . . . . ?
C00E C00J C00G C00F 1.1(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.486
_oxdiff_exptl_absorpt_empirical_full_min 0.478
