# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_20210702-yf-jxy-629-8aaaa_auto
_database_code_depnum_ccdc_archive 'CCDC 2265560'
loop_
_audit_author_name
_audit_author_address
'Yi Gou'
; Guilin Medical University
China
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-05-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H20 N6 S4 Zn'
_chemical_formula_sum            'C18 H20 N6 S4 Zn'
_chemical_formula_weight         514.01
_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'

_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                   13.8603(7)
_cell_length_b                   11.4435(4)
_cell_length_c                   15.5169(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.069(6)
_cell_angle_gamma                90.00
_cell_volume                     2247.16(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8856
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.2260
_cell_measurement_theta_min      3.7780
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23463
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.38
_diffrn_ambient_temperature      296
_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    -26.00  91.00   1.00    2.00    --   17.69  19.00  60.00  117
  2  ω    -51.00  39.00   1.00    2.00    --   17.69 -57.00 -90.00   90
  3  ω    -42.00  10.00   1.00    2.00    --  -19.80 -77.00 150.00   52
  4  ω    -42.00  10.00   1.00    2.00    --  -19.80 -77.00 -60.00   52
  5  ω    -12.00  42.00   1.00    2.00    --   17.69  77.00 120.00   54
  6  ω    -42.00  48.00   1.00    2.00    --   17.69 -77.00  60.00   90
  7  ω     37.00  88.00   1.00    2.00    --   17.69-178.00 -90.00   51
  8  ω    -42.00  10.00   1.00    2.00    --  -19.80 -77.00-150.00   52
;
_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      -0.0306985000
_diffrn_orient_matrix_UB_12      -0.0210502000
_diffrn_orient_matrix_UB_13      0.0237313000
_diffrn_orient_matrix_UB_21      -0.0073666000
_diffrn_orient_matrix_UB_22      0.0581327000
_diffrn_orient_matrix_UB_23      0.0120557000
_diffrn_orient_matrix_UB_31      -0.0462971000
_diffrn_orient_matrix_UB_32      0.0047591000
_diffrn_orient_matrix_UB_33      -0.0424064000
_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'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3618
_reflns_number_total             4592
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0348P)²+1.9682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0968
_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
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C9(H9), C6(H6), C18(H18), C16(H16), C15(H15), C17(H17)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.92327(3) 0.33954(3) 0.17995(2) 0.04133(11) Uani 1 1 d . . .
S4 S 0.98508(7) 0.17211(7) 0.11800(6) 0.0555(2) Uani 1 1 d . . .
S2 S 0.74682(6) 0.36529(7) 0.05488(6) 0.0558(2) Uani 1 1 d . . .
S1 S 0.67883(8) 0.53334(9) -0.09740(6) 0.0704(3) Uani 1 1 d . . .
N2 N 0.9465(2) 0.4964(2) 0.11720(16) 0.0438(5) Uani 1 1 d . . .
N1 N 0.8688(2) 0.5438(2) 0.03661(17) 0.0508(6) Uani 1 1 d . . .
N3 N 1.08779(18) 0.3950(2) 0.26532(16) 0.0427(5) Uani 1 1 d . . .
C5 C 1.1179(2) 0.4932(2) 0.2358(2) 0.0427(6) Uani 1 1 d . . .
N5 N 0.91284(19) 0.2061(2) 0.27003(18) 0.0532(6) Uani 1 1 d . . .
C2 C 0.7808(3) 0.4860(3) 0.00808(19) 0.0485(7) Uani 1 1 d . . .
C8 C 1.2574(3) 0.3813(3) 0.3927(2) 0.0588(8) Uani 1 1 d . . .
H8 H 1.3033 0.3415 0.4458 0.071 Uiso 1 1 calc R . .
N6 N 0.8871(2) 0.4282(3) 0.2925(2) 0.0632(8) Uani 1 1 d . . .
N4 N 0.9205(2) 0.0900(3) 0.2506(2) 0.0696(9) Uani 1 1 d . . .
C7 C 1.2878(3) 0.4822(3) 0.3634(3) 0.0661(10) Uani 1 1 d . . .
H7 H 1.3549 0.5129 0.3971 0.079 Uiso 1 1 calc R . .
C3 C 1.0641(3) 0.6518(3) 0.1068(3) 0.0652(9) Uani 1 1 d . . .
H3A H 1.0034 0.6754 0.0520 0.098 Uiso 1 1 calc R . .
H3B H 1.1209 0.6328 0.0889 0.098 Uiso 1 1 calc R . .
H3C H 1.0855 0.7147 0.1517 0.098 Uiso 1 1 calc R . .
C14 C 0.8868(3) 0.3571(4) 0.3599(2) 0.0748(12) Uani 1 1 d . . .
C1 C 0.7324(4) 0.6646(4) -0.1250(3) 0.0921(14) Uani 1 1 d . . .
H1A H 0.6833 0.6954 -0.1842 0.138 Uiso 1 1 calc R . .
H1B H 0.7980 0.6469 -0.1292 0.138 Uiso 1 1 calc R . .
H1C H 0.7444 0.7215 -0.0762 0.138 Uiso 1 1 calc R . .
C10 C 0.9120(4) -0.1527(4) 0.2258(6) 0.163(3) Uani 1 1 d . . .
H10A H 0.8941 -0.2311 0.2029 0.244 Uiso 1 1 calc R . .
H10B H 0.8518 -0.1161 0.2301 0.244 Uiso 1 1 calc R . .
H10C H 0.9695 -0.1543 0.2871 0.244 Uiso 1 1 calc R . .
C13 C 0.9031(3) 0.2320(4) 0.3467(2) 0.0729(11) Uani 1 1 d . . .
C9 C 1.1564(2) 0.3406(3) 0.3408(2) 0.0512(7) Uani 1 1 d . . .
H9 H 1.1355 0.2716 0.3599 0.061 Uiso 1 1 calc R . .
C6 C 1.2181(3) 0.5379(3) 0.2837(3) 0.0610(9) Uani 1 1 d . . .
H6 H 1.2385 0.6055 0.2623 0.073 Uiso 1 1 calc R . .
C18 C 0.8682(3) 0.5415(4) 0.2972(3) 0.0912(14) Uani 1 1 d . . .
H18 H 0.8672 0.5904 0.2490 0.109 Uiso 1 1 calc R . .
C11 C 0.9489(2) 0.0734(3) 0.1816(3) 0.0642(10) Uani 1 1 d . . .
C4 C 1.0371(2) 0.5471(2) 0.1502(2) 0.0457(7) Uani 1 1 d . . .
S3 S 0.95070(10) -0.07085(9) 0.14545(13) 0.1196(6) Uani 1 1 d . . .
C12 C 0.9076(5) 0.1406(6) 0.4179(3) 0.142(3) Uani 1 1 d . . .
H12A H 0.8423 0.1404 0.4255 0.213 Uiso 1 1 calc R . .
H12B H 0.9648 0.1579 0.4773 0.213 Uiso 1 1 calc R . .
H12C H 0.9187 0.0652 0.3963 0.213 Uiso 1 1 calc R . .
C16 C 0.8500(5) 0.5193(10) 0.4390(5) 0.163(4) Uani 1 1 d . . .
H16 H 0.8378 0.5500 0.4891 0.195 Uiso 1 1 calc R . .
C15 C 0.8683(4) 0.4007(8) 0.4351(4) 0.136(3) Uani 1 1 d . . .
H15 H 0.8682 0.3510 0.4824 0.163 Uiso 1 1 calc R . .
C17 C 0.8502(4) 0.5887(7) 0.3702(5) 0.141(3) Uani 1 1 d . . .
H17 H 0.8382 0.6685 0.3718 0.169 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 S4 2.4495(8) . ?
Zn1 S2 2.4419(9) . ?
Zn1 N2 2.128(2) . ?
Zn1 N3 2.212(2) . ?
Zn1 N5 2.114(2) . ?
Zn1 N6 2.247(3) . ?
S4 C11 1.704(4) . ?
S2 C2 1.714(3) . ?
S1 C2 1.756(3) . ?
S1 C1 1.803(5) . ?
N2 N1 1.386(3) . ?
N2 C4 1.284(4) . ?
N1 C2 1.295(4) . ?
N3 C5 1.343(4) . ?
N3 C9 1.325(4) . ?
C5 C6 1.379(4) . ?
C5 C4 1.480(4) . ?
N5 N4 1.376(4) . ?
N5 C13 1.286(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.369(5) . ?
C8 C9 1.380(4) . ?
N6 C14 1.325(5) . ?
N6 C18 1.331(5) . ?
N4 C11 1.297(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.376(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.495(4) . ?
C14 C13 1.477(6) . ?
C14 C15 1.385(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 S3 1.807(6) . ?
C13 C12 1.503(5) . ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.366(7) . ?
C11 S3 1.747(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.386(11) . ?
C16 C17 1.333(11) . ?
C15 H15 0.9300 . ?
C17 H17 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
S2 Zn1 S4 100.36(3) . . ?
N2 Zn1 S4 109.73(7) . . ?
N2 Zn1 S2 79.87(7) . . ?
N2 Zn1 N3 73.78(9) . . ?
N2 Zn1 N6 95.65(10) . . ?
N3 Zn1 S4 91.10(6) . . ?
N3 Zn1 S2 153.52(7) . . ?
N3 Zn1 N6 84.68(9) . . ?
N5 Zn1 S4 79.85(8) . . ?
N5 Zn1 S2 107.23(7) . . ?
N5 Zn1 N2 167.25(10) . . ?
N5 Zn1 N3 98.21(9) . . ?
N5 Zn1 N6 73.43(11) . . ?
N6 Zn1 S4 152.01(9) . . ?
N6 Zn1 S2 95.44(8) . . ?
C11 S4 Zn1 93.36(14) . . ?
C2 S2 Zn1 94.28(11) . . ?
C2 S1 C1 103.02(19) . . ?
N1 N2 Zn1 122.38(19) . . ?
C4 N2 Zn1 120.31(19) . . ?
C4 N2 N1 117.2(2) . . ?
C2 N1 N2 112.7(2) . . ?
C5 N3 Zn1 115.09(18) . . ?
C9 N3 Zn1 126.0(2) . . ?
C9 N3 C5 118.9(3) . . ?
N3 C5 C6 120.8(3) . . ?
N3 C5 C4 115.4(2) . . ?
C6 C5 C4 123.8(3) . . ?
N4 N5 Zn1 121.4(2) . . ?
C13 N5 Zn1 120.5(3) . . ?
C13 N5 N4 118.1(3) . . ?
S2 C2 S1 112.8(2) . . ?
N1 C2 S2 130.5(2) . . ?
N1 C2 S1 116.7(2) . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 117.9(3) . . ?
C9 C8 H8 121.0 . . ?
C14 N6 Zn1 114.2(3) . . ?
C14 N6 C18 119.4(4) . . ?
C18 N6 Zn1 126.4(3) . . ?
C11 N4 N5 113.5(3) . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
N6 C14 C13 115.9(3) . . ?
N6 C14 C15 120.3(5) . . ?
C15 C14 C13 123.8(5) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S3 C10 H10A 109.5 . . ?
S3 C10 H10B 109.5 . . ?
S3 C10 H10C 109.5 . . ?
N5 C13 C14 115.5(3) . . ?
N5 C13 C12 122.1(5) . . ?
C14 C13 C12 122.4(4) . . ?
N3 C9 C8 123.3(3) . . ?
N3 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
N6 C18 H18 118.8 . . ?
N6 C18 C17 122.5(6) . . ?
C17 C18 H18 118.8 . . ?
S4 C11 S3 113.2(3) . . ?
N4 C11 S4 129.9(3) . . ?
N4 C11 S3 116.9(3) . . ?
N2 C4 C5 115.4(2) . . ?
N2 C4 C3 124.5(3) . . ?
C5 C4 C3 120.1(3) . . ?
C11 S3 C10 102.8(3) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C15 119.2(5) . . ?
C14 C15 C16 119.3(6) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.3(7) . . ?
C16 C17 H17 120.4 . . ?

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 S4 C11 N4 -12.2(3) . . . . ?
Zn1 S4 C11 S3 167.31(16) . . . . ?
Zn1 S2 C2 S1 173.70(13) . . . . ?
Zn1 S2 C2 N1 -4.2(3) . . . . ?
Zn1 N2 N1 C2 3.5(3) . . . . ?
Zn1 N2 C4 C5 -3.8(3) . . . . ?
Zn1 N2 C4 C3 174.9(2) . . . . ?
Zn1 N3 C5 C6 179.1(2) . . . . ?
Zn1 N3 C5 C4 -1.1(3) . . . . ?
Zn1 N3 C9 C8 -178.3(2) . . . . ?
Zn1 N5 N4 C11 9.1(4) . . . . ?
Zn1 N5 C13 C14 7.2(4) . . . . ?
Zn1 N5 C13 C12 -173.0(3) . . . . ?
Zn1 N6 C14 C13 -3.9(4) . . . . ?
Zn1 N6 C14 C15 178.3(3) . . . . ?
Zn1 N6 C18 C17 -177.8(4) . . . . ?
S4 Zn1 S2 C2 -104.77(10) . . . . ?
S4 Zn1 N2 N1 92.8(2) . . . . ?
S4 Zn1 N2 C4 -82.8(2) . . . . ?
S4 Zn1 N3 C5 109.73(18) . . . . ?
S4 Zn1 N3 C9 -70.4(2) . . . . ?
S4 Zn1 N5 N4 -12.7(2) . . . . ?
S4 Zn1 N5 C13 164.7(3) . . . . ?
S4 Zn1 N6 C14 -12.5(3) . . . . ?
S4 Zn1 N6 C18 166.6(2) . . . . ?
S4 C11 S3 C10 179.0(2) . . . . ?
S2 Zn1 S4 C11 -95.49(11) . . . . ?
S2 Zn1 N2 N1 -4.65(19) . . . . ?
S2 Zn1 N2 C4 179.7(2) . . . . ?
S2 Zn1 N3 C5 -6.5(3) . . . . ?
S2 Zn1 N3 C9 173.39(18) . . . . ?
S2 Zn1 N5 N4 85.1(2) . . . . ?
S2 Zn1 N5 C13 -97.5(2) . . . . ?
S2 Zn1 N6 C14 111.8(2) . . . . ?
S2 Zn1 N6 C18 -69.1(3) . . . . ?
N2 Zn1 S4 C11 -178.35(13) . . . . ?
N2 Zn1 S2 C2 3.65(11) . . . . ?
N2 Zn1 N3 C5 -0.52(18) . . . . ?
N2 Zn1 N3 C9 179.3(3) . . . . ?
N2 Zn1 N5 N4 -152.4(4) . . . . ?
N2 Zn1 N5 C13 24.9(6) . . . . ?
N2 Zn1 N6 C14 -167.8(2) . . . . ?
N2 Zn1 N6 C18 11.3(3) . . . . ?
N2 N1 C2 S2 1.3(4) . . . . ?
N2 N1 C2 S1 -176.51(18) . . . . ?
N1 N2 C4 C5 -179.6(2) . . . . ?
N1 N2 C4 C3 -1.0(4) . . . . ?
N3 Zn1 S4 C11 108.51(13) . . . . ?
N3 Zn1 S2 C2 9.46(18) . . . . ?
N3 Zn1 N2 N1 178.0(2) . . . . ?
N3 Zn1 N2 C4 2.4(2) . . . . ?
N3 Zn1 N5 N4 -102.3(2) . . . . ?
N3 Zn1 N5 C13 75.0(3) . . . . ?
N3 Zn1 N6 C14 -94.8(2) . . . . ?
N3 Zn1 N6 C18 84.3(3) . . . . ?
N3 C5 C6 C7 -0.8(5) . . . . ?
N3 C5 C4 N2 3.1(4) . . . . ?
N3 C5 C4 C3 -175.6(3) . . . . ?
C5 N3 C9 C8 1.6(4) . . . . ?
N5 Zn1 S4 C11 10.36(13) . . . . ?
N5 Zn1 S2 C2 172.75(12) . . . . ?
N5 Zn1 N2 N1 -129.7(4) . . . . ?
N5 Zn1 N2 C4 54.7(5) . . . . ?
N5 Zn1 N3 C5 -170.37(19) . . . . ?
N5 Zn1 N3 C9 9.5(2) . . . . ?
N5 Zn1 N6 C14 5.4(2) . . . . ?
N5 Zn1 N6 C18 -175.5(3) . . . . ?
N5 N4 C11 S4 4.5(5) . . . . ?
N5 N4 C11 S3 -175.0(2) . . . . ?
C8 C7 C6 C5 1.6(5) . . . . ?
N6 Zn1 S4 C11 27.8(2) . . . . ?
N6 Zn1 S2 C2 98.44(13) . . . . ?
N6 Zn1 N2 N1 -99.2(2) . . . . ?
N6 Zn1 N2 C4 85.2(2) . . . . ?
N6 Zn1 N3 C5 -98.0(2) . . . . ?
N6 Zn1 N3 C9 81.9(2) . . . . ?
N6 Zn1 N5 N4 175.8(2) . . . . ?
N6 Zn1 N5 C13 -6.9(2) . . . . ?
N6 C14 C13 N5 -1.8(5) . . . . ?
N6 C14 C13 C12 178.4(4) . . . . ?
N6 C14 C15 C16 0.1(7) . . . . ?
N6 C18 C17 C16 -0.9(9) . . . . ?
N4 N5 C13 C14 -175.4(3) . . . . ?
N4 N5 C13 C12 4.4(5) . . . . ?
N4 C11 S3 C10 -1.4(4) . . . . ?
C7 C8 C9 N3 -0.8(5) . . . . ?
C14 N6 C18 C17 1.2(6) . . . . ?
C1 S1 C2 S2 176.04(19) . . . . ?
C1 S1 C2 N1 -5.8(3) . . . . ?
C13 N5 N4 C11 -168.3(3) . . . . ?
C13 C14 C15 C16 -177.5(5) . . . . ?
C9 N3 C5 C6 -0.8(4) . . . . ?
C9 N3 C5 C4 179.0(2) . . . . ?
C9 C8 C7 C6 -0.9(5) . . . . ?
C6 C5 C4 N2 -177.1(3) . . . . ?
C6 C5 C4 C3 4.2(4) . . . . ?
C18 N6 C14 C13 177.0(3) . . . . ?
C18 N6 C14 C15 -0.8(6) . . . . ?
C4 N2 N1 C2 179.2(2) . . . . ?
C4 C5 C6 C7 179.4(3) . . . . ?
C15 C14 C13 N5 176.0(4) . . . . ?
C15 C14 C13 C12 -3.9(6) . . . . ?
C15 C16 C17 C18 0.1(10) . . . . ?
C17 C16 C15 C14 0.3(10) . . . . ?

_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 1.865
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# 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_20210702-yf-jxy-627-5_auto
_database_code_depnum_ccdc_archive 'CCDC 2265561'
loop_
_audit_author_name
_audit_author_address
'Yi Gou'
; Guilin Medical University
China
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-05-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H22 N8 S4 Zn'
_chemical_formula_sum            'C26 H22 N8 S4 Zn'
_chemical_formula_weight         640.13
_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'

_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                   10.9912(3)
_cell_length_b                   16.5190(4)
_cell_length_c                   15.7993(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.001(3)
_cell_angle_gamma                90.00
_cell_volume                     2857.65(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6292
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.4610
_cell_measurement_theta_min      3.5570
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17764
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.29
_diffrn_ambient_temperature      296
_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    -42.00  10.00   1.00    6.50    --  -19.65 -77.00 -60.00   52
  2  ω    -42.00  10.00   1.00    6.50    --  -19.65 -77.00  90.00   52
  3  ω    -96.00 -39.00   1.00    6.50    --  -19.65-178.00-120.00   57
  4  ω    -64.00  53.00   1.00    6.50    --  -19.65  19.00 120.00  117
  5  ω     39.00  90.00   1.00    6.50    --   17.69 178.00 -60.00   51
;
_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      -0.0633921000
_diffrn_orient_matrix_UB_12      0.0070601000
_diffrn_orient_matrix_UB_13      -0.0093457000
_diffrn_orient_matrix_UB_21      0.0017179000
_diffrn_orient_matrix_UB_22      -0.0210011000
_diffrn_orient_matrix_UB_23      -0.0390468000
_diffrn_orient_matrix_UB_31      -0.0131380000
_diffrn_orient_matrix_UB_32      -0.0367753000
_diffrn_orient_matrix_UB_33      0.0205108000
_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'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4236
_reflns_number_total             5840
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5840
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0323P)²+1.3247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0961
_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
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C4(H4), C6(H6), C10(H10), C26(H26), C17(H17), C7(H7), C25(H25),
 C12(H12), C24(H24), C13(H13), C11(H11), C5(H5), C20(H20), C19(H19), C18(H18)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.90195(3) 0.198408(19) 0.258492(18) 0.04802(11) Uani 1 1 d . . .
S2 S 1.03478(7) 0.30403(5) 0.32670(5) 0.0573(2) Uani 1 1 d . . .
S1 S 1.04193(8) 0.36369(5) 0.50023(5) 0.0633(2) Uani 1 1 d . . .
S4 S 1.05676(9) 0.09352(6) 0.24687(6) 0.0814(3) Uani 1 1 d . . .
N4 N 0.7599(2) 0.10237(13) 0.26057(13) 0.0476(5) Uani 1 1 d . . .
N2 N 0.8492(2) 0.19469(13) 0.38575(13) 0.0445(5) Uani 1 1 d . . .
N8 N 0.7618(2) 0.28412(13) 0.20277(14) 0.0471(5) Uani 1 1 d . . .
N6 N 0.9179(2) 0.19912(12) 0.12400(13) 0.0445(5) Uani 1 1 d . . .
C2 C 0.9794(2) 0.29532(15) 0.42378(16) 0.0450(6) Uani 1 1 d . . .
C21 C 0.8532(2) 0.24855(16) 0.07610(16) 0.0442(6) Uani 1 1 d . . .
C8 C 0.7781(2) 0.13768(15) 0.40748(16) 0.0441(6) Uani 1 1 d . . .
N5 N 1.0042(2) 0.15327(14) 0.08692(15) 0.0526(6) Uani 1 1 d . . .
C22 C 0.7616(2) 0.29604(15) 0.11872(17) 0.0455(6) Uani 1 1 d . . .
C23 C 0.6796(3) 0.34846(19) 0.0758(2) 0.0619(8) Uani 1 1 d . . .
H23 H 0.6795 0.3551 0.0173 0.074 Uiso 1 1 calc R . .
N1 N 0.8978(2) 0.24516(13) 0.44903(13) 0.0484(5) Uani 1 1 d . . .
C3 C 0.7519(2) 0.12280(16) 0.49684(17) 0.0456(6) Uani 1 1 d . . .
C15 C 1.0655(3) 0.10557(17) 0.1409(2) 0.0562(7) Uani 1 1 d . . .
N3 N 0.7880(2) 0.05067(15) 0.52671(16) 0.0631(7) Uani 1 1 d . . .
C9 C 0.7258(2) 0.08516(16) 0.33799(16) 0.0454(6) Uani 1 1 d . . .
C16 C 0.8657(2) 0.2589(2) -0.01653(18) 0.0583(8) Uani 1 1 d . . .
C4 C 0.6957(3) 0.1792(2) 0.54436(19) 0.0618(8) Uani 1 1 d . . .
H4 H 0.6708 0.2287 0.5208 0.074 Uiso 1 1 calc R . .
C6 C 0.7150(3) 0.0888(3) 0.6595(2) 0.0825(12) Uani 1 1 d . . .
H6 H 0.7048 0.0758 0.7157 0.099 Uiso 1 1 calc R . .
C10 C 0.6455(3) 0.02258(17) 0.35038(19) 0.0587(8) Uani 1 1 d . . .
H10 H 0.6224 0.0114 0.4044 0.070 Uiso 1 1 calc R . .
N7 N 0.8843(3) 0.3346(2) -0.0408(2) 0.0933(11) Uani 1 1 d . . .
C26 C 0.6817(3) 0.32508(19) 0.2448(2) 0.0624(8) Uani 1 1 d . . .
H26 H 0.6813 0.3166 0.3030 0.075 Uiso 1 1 calc R . .
C17 C 0.8592(3) 0.1931(3) -0.0702(2) 0.0848(12) Uani 1 1 d . . .
H17 H 0.8472 0.1413 -0.0494 0.102 Uiso 1 1 calc R . .
C7 C 0.7687(3) 0.0351(2) 0.6083(2) 0.0804(11) Uani 1 1 d . . .
H7 H 0.7931 -0.0149 0.6310 0.097 Uiso 1 1 calc R . .
C1 C 0.9707(3) 0.3348(2) 0.59410(19) 0.0743(10) Uani 1 1 d . . .
H1A H 0.8837 0.3396 0.5835 0.111 Uiso 1 1 calc R . .
H1B H 0.9988 0.3697 0.6403 0.111 Uiso 1 1 calc R . .
H1C H 0.9917 0.2798 0.6085 0.111 Uiso 1 1 calc R . .
C25 C 0.5995(3) 0.3795(2) 0.2061(3) 0.0738(10) Uani 1 1 d . . .
H25 H 0.5461 0.4079 0.2377 0.089 Uiso 1 1 calc R . .
C12 C 0.6358(3) -0.00491(19) 0.2023(2) 0.0633(8) Uani 1 1 d . . .
H12 H 0.6059 -0.0344 0.1548 0.076 Uiso 1 1 calc R . .
C24 C 0.5981(3) 0.3907(2) 0.1205(3) 0.0776(10) Uani 1 1 d . . .
H24 H 0.5428 0.4265 0.0926 0.093 Uiso 1 1 calc R . .
C13 C 0.7162(3) 0.05748(18) 0.19485(19) 0.0583(8) Uani 1 1 d . . .
H13 H 0.7415 0.0690 0.1415 0.070 Uiso 1 1 calc R . .
C11 C 0.6003(3) -0.02294(19) 0.2813(2) 0.0658(8) Uani 1 1 d . . .
H11 H 0.5463 -0.0653 0.2883 0.079 Uiso 1 1 calc R . .
C5 C 0.6772(3) 0.1613(3) 0.6268(2) 0.0781(10) Uani 1 1 d . . .
H5 H 0.6391 0.1984 0.6600 0.094 Uiso 1 1 calc R . .
C20 C 0.8956(5) 0.3437(5) -0.1255(4) 0.150(3) Uani 1 1 d . . .
H20 H 0.9066 0.3959 -0.1457 0.180 Uiso 1 1 calc R . .
C14 C 1.1642(4) 0.0653(3) -0.0105(3) 0.1237(17) Uani 1 1 d . . .
H14A H 1.2244 0.0346 -0.0373 0.186 Uiso 1 1 calc R . .
H14B H 1.1780 0.1220 -0.0185 0.186 Uiso 1 1 calc R . .
H14C H 1.0842 0.0511 -0.0353 0.186 Uiso 1 1 calc R . .
C19 C 0.8921(6) 0.2831(7) -0.1815(4) 0.185(5) Uani 1 1 d . . .
H19 H 0.9039 0.2935 -0.2380 0.222 Uiso 1 1 calc R . .
C18 C 0.8709(4) 0.2057(5) -0.1556(3) 0.146(3) Uani 1 1 d . . .
H18 H 0.8647 0.1630 -0.1941 0.176 Uiso 1 1 calc R . .
S3 S 1.17559(9) 0.04286(6) 0.10100(8) 0.0929(3) Uani 1 1 d . . .


_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 2.4623(8) . ?
Zn1 S4 2.4465(9) . ?
Zn1 N4 2.228(2) . ?
Zn1 N2 2.141(2) . ?
Zn1 N8 2.217(2) . ?
Zn1 N6 2.147(2) . ?
S2 C2 1.705(3) . ?
S1 C2 1.750(3) . ?
S1 C1 1.800(3) . ?
S4 C15 1.697(3) . ?
N4 C9 1.341(3) . ?
N4 C13 1.331(3) . ?
N2 C8 1.289(3) . ?
N2 N1 1.374(3) . ?
N8 C22 1.342(3) . ?
N8 C26 1.333(3) . ?
N6 C21 1.285(3) . ?
N6 N5 1.383(3) . ?
C2 N1 1.308(3) . ?
C21 C22 1.483(4) . ?
C21 C16 1.492(4) . ?
C8 C3 1.486(3) . ?
C8 C9 1.476(4) . ?
N5 C15 1.304(4) . ?
C22 C23 1.384(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(4) . ?
C3 N3 1.330(3) . ?
C3 C4 1.375(4) . ?
C15 S3 1.752(3) . ?
N3 C7 1.350(4) . ?
C9 C10 1.384(4) . ?
C16 N7 1.330(4) . ?
C16 C17 1.376(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(5) . ?
C6 C5 1.356(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
N7 C20 1.363(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.379(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(6) . ?
C7 H7 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C24 1.365(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(4) . ?
C12 C11 1.373(4) . ?
C24 H24 0.9300 . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C5 H5 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.334(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 S3 1.793(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.370(10) . ?
C18 H18 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
S4 Zn1 S2 98.34(3) . . ?
N4 Zn1 S2 152.58(6) . . ?
N4 Zn1 S4 89.40(6) . . ?
N2 Zn1 S2 78.94(6) . . ?
N2 Zn1 S4 107.29(6) . . ?
N2 Zn1 N4 73.64(8) . . ?
N2 Zn1 N8 98.95(8) . . ?
N2 Zn1 N6 168.95(8) . . ?
N8 Zn1 S2 94.94(6) . . ?
N8 Zn1 S4 152.38(6) . . ?
N8 Zn1 N4 89.84(8) . . ?
N6 Zn1 S2 109.43(6) . . ?
N6 Zn1 S4 79.17(6) . . ?
N6 Zn1 N4 97.84(8) . . ?
N6 Zn1 N8 73.59(8) . . ?
C2 S2 Zn1 95.12(9) . . ?
C2 S1 C1 102.99(14) . . ?
C15 S4 Zn1 95.19(10) . . ?
C9 N4 Zn1 114.61(17) . . ?
C13 N4 Zn1 126.22(19) . . ?
C13 N4 C9 118.9(2) . . ?
C8 N2 Zn1 119.41(17) . . ?
C8 N2 N1 117.1(2) . . ?
N1 N2 Zn1 123.09(15) . . ?
C22 N8 Zn1 115.33(17) . . ?
C26 N8 Zn1 126.3(2) . . ?
C26 N8 C22 118.3(2) . . ?
C21 N6 Zn1 119.82(17) . . ?
C21 N6 N5 117.6(2) . . ?
N5 N6 Zn1 122.31(16) . . ?
S2 C2 S1 114.63(15) . . ?
N1 C2 S2 129.5(2) . . ?
N1 C2 S1 115.90(19) . . ?
N6 C21 C22 115.6(2) . . ?
N6 C21 C16 123.8(2) . . ?
C22 C21 C16 120.6(2) . . ?
N2 C8 C3 123.1(2) . . ?
N2 C8 C9 115.9(2) . . ?
C9 C8 C3 121.0(2) . . ?
C15 N5 N6 112.8(2) . . ?
N8 C22 C21 115.4(2) . . ?
N8 C22 C23 121.5(3) . . ?
C23 C22 C21 123.2(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.3 . . ?
C2 N1 N2 113.3(2) . . ?
N3 C3 C8 114.1(2) . . ?
N3 C3 C4 123.2(3) . . ?
C4 C3 C8 122.7(3) . . ?
S4 C15 S3 112.69(18) . . ?
N5 C15 S4 130.2(2) . . ?
N5 C15 S3 117.1(2) . . ?
C3 N3 C7 116.3(3) . . ?
N4 C9 C8 115.6(2) . . ?
N4 C9 C10 121.3(2) . . ?
C10 C9 C8 123.1(2) . . ?
N7 C16 C21 114.9(3) . . ?
N7 C16 C17 124.5(3) . . ?
C17 C16 C21 120.7(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C16 N7 C20 114.6(5) . . ?
N8 C26 H26 118.5 . . ?
N8 C26 C25 123.1(3) . . ?
C25 C26 H26 118.5 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(5) . . ?
C18 C17 H17 120.7 . . ?
N3 C7 C6 123.5(3) . . ?
N3 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C25 H25 120.7 . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 H25 120.7 . . ?
C13 C12 H12 120.7 . . ?
C13 C12 C11 118.6(3) . . ?
C11 C12 H12 120.7 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
N4 C13 C12 123.0(3) . . ?
N4 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.4 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.4 . . ?
N7 C20 H20 117.7 . . ?
C19 C20 N7 124.6(7) . . ?
C19 C20 H20 117.7 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S3 C14 H14A 109.5 . . ?
S3 C14 H14B 109.5 . . ?
S3 C14 H14C 109.5 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 119.9(5) . . ?
C18 C19 H19 120.0 . . ?
C17 C18 H18 121.2 . . ?
C19 C18 C17 117.7(6) . . ?
C19 C18 H18 121.2 . . ?
C15 S3 C14 103.90(18) . . ?

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 C2 S1 -177.47(13) . . . . ?
Zn1 S2 C2 N1 2.7(3) . . . . ?
Zn1 S4 C15 N5 -2.5(3) . . . . ?
Zn1 S4 C15 S3 177.40(14) . . . . ?
Zn1 N4 C9 C8 5.9(3) . . . . ?
Zn1 N4 C9 C10 -174.9(2) . . . . ?
Zn1 N4 C13 C12 174.7(2) . . . . ?
Zn1 N2 C8 C3 170.40(19) . . . . ?
Zn1 N2 C8 C9 -7.7(3) . . . . ?
Zn1 N2 N1 C2 -0.1(3) . . . . ?
Zn1 N8 C22 C21 1.4(3) . . . . ?
Zn1 N8 C22 C23 -179.5(2) . . . . ?
Zn1 N8 C26 C25 177.9(2) . . . . ?
Zn1 N6 C21 C22 -6.2(3) . . . . ?
Zn1 N6 C21 C16 174.3(2) . . . . ?
Zn1 N6 N5 C15 5.6(3) . . . . ?
S2 Zn1 S4 C15 -104.89(10) . . . . ?
S2 Zn1 N4 C9 -6.1(3) . . . . ?
S2 Zn1 N4 C13 -179.75(17) . . . . ?
S2 Zn1 N2 C8 -171.4(2) . . . . ?
S2 Zn1 N2 N1 1.31(18) . . . . ?
S2 Zn1 N8 C22 105.59(18) . . . . ?
S2 Zn1 N8 C26 -72.8(2) . . . . ?
S2 Zn1 N6 C21 -84.3(2) . . . . ?
S2 Zn1 N6 N5 89.54(18) . . . . ?
S2 C2 N1 N2 -2.1(4) . . . . ?
S1 C2 N1 N2 178.09(17) . . . . ?
S4 Zn1 S2 C2 -107.73(9) . . . . ?
S4 Zn1 N4 C9 101.05(18) . . . . ?
S4 Zn1 N4 C13 -72.6(2) . . . . ?
S4 Zn1 N2 C8 -76.0(2) . . . . ?
S4 Zn1 N2 N1 96.69(19) . . . . ?
S4 Zn1 N8 C22 -13.0(3) . . . . ?
S4 Zn1 N8 C26 168.52(18) . . . . ?
S4 Zn1 N6 C21 -179.4(2) . . . . ?
S4 Zn1 N6 N5 -5.57(17) . . . . ?
S4 C15 S3 C14 178.8(2) . . . . ?
N4 Zn1 S2 C2 -2.68(17) . . . . ?
N4 Zn1 S4 C15 101.52(12) . . . . ?
N4 Zn1 N2 C8 8.12(19) . . . . ?
N4 Zn1 N2 N1 -179.2(2) . . . . ?
N4 Zn1 N8 C22 -101.45(18) . . . . ?
N4 Zn1 N8 C26 80.1(2) . . . . ?
N4 Zn1 N6 C21 92.7(2) . . . . ?
N4 Zn1 N6 N5 -93.45(19) . . . . ?
N4 C9 C10 C11 0.2(4) . . . . ?
N2 Zn1 S2 C2 -1.62(11) . . . . ?
N2 Zn1 S4 C15 174.17(11) . . . . ?
N2 Zn1 N4 C9 -7.17(18) . . . . ?
N2 Zn1 N4 C13 179.2(2) . . . . ?
N2 Zn1 N8 C22 -174.86(18) . . . . ?
N2 Zn1 N8 C26 6.7(2) . . . . ?
N2 Zn1 N6 C21 53.8(5) . . . . ?
N2 Zn1 N6 N5 -132.4(4) . . . . ?
N2 C8 C3 N3 -117.8(3) . . . . ?
N2 C8 C3 C4 61.8(4) . . . . ?
N2 C8 C9 N4 0.9(4) . . . . ?
N2 C8 C9 C10 -178.4(3) . . . . ?
N8 Zn1 S2 C2 96.55(11) . . . . ?
N8 Zn1 S4 C15 13.00(18) . . . . ?
N8 Zn1 N4 C9 -106.55(18) . . . . ?
N8 Zn1 N4 C13 79.8(2) . . . . ?
N8 Zn1 N2 C8 95.3(2) . . . . ?
N8 Zn1 N2 N1 -92.02(19) . . . . ?
N8 Zn1 N6 C21 5.20(19) . . . . ?
N8 Zn1 N6 N5 179.0(2) . . . . ?
N8 C22 C23 C24 1.4(4) . . . . ?
N8 C26 C25 C24 1.4(5) . . . . ?
N6 Zn1 S2 C2 170.88(11) . . . . ?
N6 Zn1 S4 C15 3.42(11) . . . . ?
N6 Zn1 N4 C9 -179.96(18) . . . . ?
N6 Zn1 N4 C13 6.4(2) . . . . ?
N6 Zn1 N2 C8 48.6(5) . . . . ?
N6 Zn1 N2 N1 -138.8(4) . . . . ?
N6 Zn1 N8 C22 -3.23(17) . . . . ?
N6 Zn1 N8 C26 178.3(2) . . . . ?
N6 C21 C22 N8 3.0(3) . . . . ?
N6 C21 C22 C23 -176.1(3) . . . . ?
N6 C21 C16 N7 -126.0(3) . . . . ?
N6 C21 C16 C17 53.4(4) . . . . ?
N6 N5 C15 S4 -1.3(4) . . . . ?
N6 N5 C15 S3 178.79(18) . . . . ?
C21 N6 N5 C15 179.5(2) . . . . ?
C21 C22 C23 C24 -179.5(3) . . . . ?
C21 C16 N7 C20 -180.0(3) . . . . ?
C21 C16 C17 C18 179.8(3) . . . . ?
C8 N2 N1 C2 172.7(2) . . . . ?
C8 C3 N3 C7 178.5(3) . . . . ?
C8 C3 C4 C5 -178.7(3) . . . . ?
C8 C9 C10 C11 179.4(3) . . . . ?
N5 N6 C21 C22 179.7(2) . . . . ?
N5 N6 C21 C16 0.2(4) . . . . ?
N5 C15 S3 C14 -1.4(3) . . . . ?
C22 N8 C26 C25 -0.5(4) . . . . ?
C22 C21 C16 N7 54.5(3) . . . . ?
C22 C21 C16 C17 -126.1(3) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
N1 N2 C8 C3 -2.7(4) . . . . ?
N1 N2 C8 C9 179.2(2) . . . . ?
C3 C8 C9 N4 -177.3(2) . . . . ?
C3 C8 C9 C10 3.5(4) . . . . ?
C3 N3 C7 C6 0.1(5) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
N3 C3 C4 C5 0.9(5) . . . . ?
C9 N4 C13 C12 1.3(4) . . . . ?
C9 C8 C3 N3 60.3(3) . . . . ?
C9 C8 C3 C4 -120.1(3) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C16 C21 C22 N8 -177.5(2) . . . . ?
C16 C21 C22 C23 3.4(4) . . . . ?
C16 N7 C20 C19 -1.6(8) . . . . ?
C16 C17 C18 C19 1.9(7) . . . . ?
C4 C3 N3 C7 -1.1(4) . . . . ?
N7 C16 C17 C18 -0.9(5) . . . . ?
N7 C20 C19 C18 2.7(11) . . . . ?
C26 N8 C22 C21 179.9(2) . . . . ?
C26 N8 C22 C23 -0.9(4) . . . . ?
C26 C25 C24 C23 -0.9(5) . . . . ?
C17 C16 N7 C20 0.7(5) . . . . ?
C7 C6 C5 C4 -1.2(5) . . . . ?
C1 S1 C2 S2 -177.19(17) . . . . ?
C1 S1 C2 N1 2.6(3) . . . . ?
C13 N4 C9 C8 -180.0(2) . . . . ?
C13 N4 C9 C10 -0.7(4) . . . . ?
C13 C12 C11 C10 0.6(5) . . . . ?
C11 C12 C13 N4 -1.2(5) . . . . ?
C5 C6 C7 N3 1.1(6) . . . . ?
C20 C19 C18 C17 -2.7(10) . . . . ?

_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 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.742
####################################################################### 
# 
# 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_20210702-yf-jxy-627-3-aaaa_auto
_database_code_depnum_ccdc_archive 'CCDC 2265562'
loop_
_audit_author_name
_audit_author_address
'Yi Gou'
; Guilin Medical University
China
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-05-26
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Mar 30 2012 14:54:36, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H20 N6 S4 Zn'
_chemical_formula_sum            'C24 H20 N6 S4 Zn'
_chemical_formula_weight         586.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5119(6)
_cell_length_b                   17.9321(6)
_cell_length_c                   10.3017(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.475(4)
_cell_angle_gamma                90
_cell_volume                     2542.64(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8101
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.4930
_cell_measurement_theta_min      3.7000
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.190
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18429
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.696
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.8906
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  42.00   1.00    3.00    --   17.85  77.00  90.00   54
  2  ω    -42.00  10.00   1.00    3.00    --  -19.80 -77.00-150.00   52
  3  ω    -41.00  49.00   1.00    3.00    --  -19.80  57.00 -30.00   90
  4  ω    -93.00  24.00   1.00    3.00    --  -19.80 -19.00 120.00  117
  5  ω    -41.00  31.00   1.00    3.00    --  -19.80  57.00-180.00   72
;
_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      0.0411092000
_diffrn_orient_matrix_UB_12      -0.0159378000
_diffrn_orient_matrix_UB_13      -0.0126132000
_diffrn_orient_matrix_UB_21      0.0164388000
_diffrn_orient_matrix_UB_22      0.0361136000
_diffrn_orient_matrix_UB_23      -0.0100250000
_diffrn_orient_matrix_UB_31      0.0263876000
_diffrn_orient_matrix_UB_32      0.0022839000
_diffrn_orient_matrix_UB_33      0.0707914000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4165
_reflns_number_total             5191
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5191
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.046
_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)+(0.0402P)²+1.9221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0996
_refine_special_details          
;
 ?
;
_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 0.25713(2) 0.49956(2) 0.74316(3) 0.03787(11) Uani 1 1 d . . . . .
S2 S 0.31419(5) 0.62849(4) 0.74166(7) 0.04294(18) Uani 1 1 d . . . . .
S1 S 0.23251(6) 0.74354(4) 0.54061(8) 0.0495(2) Uani 1 1 d . . . . .
S4 S 0.13301(6) 0.52558(5) 0.86148(8) 0.0528(2) Uani 1 1 d . . . . .
S3 S 0.19130(8) 0.55069(6) 1.16978(9) 0.0682(3) Uani 1 1 d . . . . .
N6 N 0.39355(15) 0.44010(12) 0.7382(2) 0.0339(5) Uani 1 1 d . . . . .
N1 N 0.16482(16) 0.60810(11) 0.5034(2) 0.0352(5) Uani 1 1 d . . . . .
C24 C 0.42288(18) 0.42173(15) 0.6288(3) 0.0353(6) Uani 1 1 d . . . . .
C14 C 0.2154(2) 0.51990(15) 1.0208(3) 0.0435(7) Uani 1 1 d . . . . .
N3 N 0.17188(16) 0.39307(12) 0.6286(2) 0.03787(11) Uani 1 1 d . U . . .
N5 N 0.33175(17) 0.47091(13) 0.9488(2) 0.0392(5) Uani 1 1 d . . . . .
N4 N 0.3039(2) 0.49338(14) 1.0574(2) 0.0483(6) Uani 1 1 d . . . . .
C12 C 0.18015(19) 0.31917(15) 0.6623(3) 0.0397(6) Uani 1 1 d . . . . .
C16 C 0.4443(2) 0.41348(16) 0.8608(3) 0.0414(6) Uani 1 1 d . . . . .
C4 C 0.11008(19) 0.41225(15) 0.5083(3) 0.0370(6) Uani 1 1 d . U . . .
C3 C 0.1073(2) 0.49041(14) 0.4693(3) 0.0369(6) Uani 1 1 d . . . . .
H3 H 0.0620 0.5073 0.3888 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4123(2) 0.43601(17) 0.9746(3) 0.0465(7) Uani 1 1 d . . . . .
H15 H 0.4495 0.4253 1.0643 0.056 Uiso 1 1 calc R U . . .
C19 C 0.5011(2) 0.37186(17) 0.6421(3) 0.0469(7) Uani 1 1 d . . . . .
C22 C 0.4068(2) 0.4375(2) 0.3910(3) 0.0519(8) Uani 1 1 d . . . . .
H22 H 0.3766 0.4602 0.3070 0.062 Uiso 1 1 calc R U . . .
C17 C 0.5236(2) 0.36509(19) 0.8812(3) 0.0574(9) Uani 1 1 d . . . . .
H17 H 0.5576 0.3479 0.9684 0.069 Uiso 1 1 calc R U . . .
C23 C 0.3767(2) 0.45445(16) 0.5009(3) 0.0410(6) Uani 1 1 d . . . . .
H23 H 0.3256 0.4876 0.4907 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0616(2) 0.28712(18) 0.4464(3) 0.0611(9) Uani 1 1 d . . . . .
H6 H 0.0244 0.2521 0.3855 0.073 Uiso 1 1 calc R U . . .
C18 C 0.5500(2) 0.3437(2) 0.7714(3) 0.0615(9) Uani 1 1 d . . . . .
H18 H 0.6008 0.3101 0.7828 0.074 Uiso 1 1 calc R U . . .
C1 C 0.1435(3) 0.74913(17) 0.3743(3) 0.0577(9) Uani 1 1 d . . . . .
H1A H 0.1644 0.7198 0.3108 0.087 Uiso 1 1 calc R U . . .
H1B H 0.1360 0.8002 0.3445 0.087 Uiso 1 1 calc R U . . .
H1C H 0.0825 0.7304 0.3784 0.087 Uiso 1 1 calc R U . . .
C7 C 0.1282(2) 0.26398(16) 0.5698(3) 0.0481(7) Uani 1 1 d . . . . .
C13 C 0.0757(3) 0.5912(2) 1.1075(4) 0.0660(9) Uani 1 1 d . . . . .
H13A H 0.0778 0.6328 1.0498 0.099 Uiso 1 1 calc R U . . .
H13B H 0.0557 0.6082 1.1829 0.099 Uiso 1 1 calc R U . . .
H13C H 0.0301 0.5550 1.0556 0.099 Uiso 1 1 calc R U . . .
C21 C 0.4818(2) 0.3869(2) 0.4033(3) 0.0625(9) Uani 1 1 d . . . . .
H21 H 0.5004 0.3753 0.3271 0.075 Uiso 1 1 calc R U . . .
C5 C 0.0512(2) 0.36074(17) 0.4155(3) 0.0532(8) Uani 1 1 d . . . . .
H5 H 0.0061 0.3769 0.3344 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2433(2) 0.29673(17) 0.7903(3) 0.0526(8) Uani 1 1 d . . . . .
H11 H 0.2757 0.3325 0.8537 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2575(3) 0.22320(19) 0.8222(4) 0.0685(10) Uani 1 1 d . . . . .
H10 H 0.3000 0.2092 0.9071 0.082 Uiso 1 1 calc R U . . .
C20 C 0.5278(2) 0.3547(2) 0.5244(3) 0.0606(9) Uani 1 1 d . . . . .
H20 H 0.5776 0.3208 0.5311 0.073 Uiso 1 1 calc R U . . .
C9 C 0.2089(3) 0.16821(19) 0.7288(4) 0.0718(11) Uani 1 1 d . . . . .
H9 H 0.2202 0.1181 0.7511 0.086 Uiso 1 1 calc R U . . .
C8 C 0.1458(3) 0.18787(18) 0.6068(4) 0.0665(10) Uani 1 1 d . . . . .
H8 H 0.1132 0.1510 0.5460 0.080 Uiso 1 1 calc R U . . .
N2 N 0.16792(15) 0.53534(11) 0.5476(2) 0.0322(5) Uani 1 1 d . . . . .
C2 C 0.22976(18) 0.65033(14) 0.5876(2) 0.0325(5) Uani 1 1 d . . . . .


_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 2.4575(8) . ?
Zn1 S4 2.5178(9) . ?
Zn1 N6 2.263(2) . ?
Zn1 N3 2.376(2) . ?
Zn1 N5 2.114(2) . ?
Zn1 N2 2.120(2) . ?
S2 C2 1.715(3) . ?
S1 C1 1.792(3) . ?
S1 C2 1.744(3) . ?
S4 C14 1.700(3) . ?
S3 C14 1.768(3) . ?
S3 C13 1.753(4) . ?
N6 C24 1.365(3) . ?
N6 C16 1.333(3) . ?
N1 N2 1.378(3) . ?
N1 C2 1.302(3) . ?
C24 C19 1.417(4) . ?
C24 C23 1.404(4) . ?
C14 N4 1.308(4) . ?
N3 C12 1.365(3) . ?
N3 C4 1.324(3) . ?
N5 N4 1.365(3) . ?
N5 C15 1.278(4) . ?
C12 C7 1.414(4) . ?
C12 C11 1.405(4) . ?
C16 C15 1.449(4) . ?
C16 C17 1.403(4) . ?
C4 C3 1.455(4) . ?
C4 C5 1.407(4) . ?
C3 H3 0.9300 . ?
C3 N2 1.274(3) . ?
C15 H15 0.9300 . ?
C19 C18 1.391(4) . ?
C19 C20 1.418(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(4) . ?
C22 C21 1.392(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.359(4) . ?
C23 H23 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.394(4) . ?
C6 C5 1.355(4) . ?
C18 H18 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C7 C8 1.418(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.344(5) . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.359(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.402(5) . ?
C20 H20 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.346(5) . ?
C8 H8 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
S2 Zn1 S4 97.06(3) . . ?
N6 Zn1 S2 98.29(6) . . ?
N6 Zn1 S4 149.69(6) . . ?
N6 Zn1 N3 86.08(8) . . ?
N3 Zn1 S2 151.23(5) . . ?
N3 Zn1 S4 92.84(6) . . ?
N5 Zn1 S2 99.69(7) . . ?
N5 Zn1 S4 77.16(7) . . ?
N5 Zn1 N6 74.59(8) . . ?
N5 Zn1 N3 108.85(8) . . ?
N5 Zn1 N2 172.07(8) . . ?
N2 Zn1 S2 79.33(6) . . ?
N2 Zn1 S4 95.10(6) . . ?
N2 Zn1 N6 113.34(8) . . ?
N2 Zn1 N3 72.91(8) . . ?
C2 S2 Zn1 94.43(9) . . ?
C2 S1 C1 104.24(13) . . ?
C14 S4 Zn1 93.67(11) . . ?
C13 S3 C14 103.98(17) . . ?
C24 N6 Zn1 129.50(16) . . ?
C16 N6 Zn1 111.83(17) . . ?
C16 N6 C24 118.2(2) . . ?
C2 N1 N2 112.9(2) . . ?
N6 C24 C19 121.5(2) . . ?
N6 C24 C23 119.5(2) . . ?
C23 C24 C19 119.0(2) . . ?
S4 C14 S3 123.19(19) . . ?
N4 C14 S4 128.8(2) . . ?
N4 C14 S3 108.0(2) . . ?
C12 N3 Zn1 131.59(17) . . ?
C4 N3 Zn1 110.35(17) . . ?
C4 N3 C12 118.0(2) . . ?
N4 N5 Zn1 123.98(18) . . ?
C15 N5 Zn1 118.19(18) . . ?
C15 N5 N4 117.5(2) . . ?
C14 N4 N5 112.9(2) . . ?
N3 C12 C7 121.5(2) . . ?
N3 C12 C11 119.7(3) . . ?
C11 C12 C7 118.8(3) . . ?
N6 C16 C15 116.4(2) . . ?
N6 C16 C17 123.0(3) . . ?
C17 C16 C15 120.6(2) . . ?
N3 C4 C3 117.4(2) . . ?
N3 C4 C5 123.4(3) . . ?
C5 C4 C3 119.2(2) . . ?
C4 C3 H3 120.6 . . ?
N2 C3 C4 118.8(2) . . ?
N2 C3 H3 120.6 . . ?
N5 C15 C16 118.3(2) . . ?
N5 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C24 C19 C20 118.8(3) . . ?
C18 C19 C24 118.1(3) . . ?
C18 C19 C20 123.1(3) . . ?
C23 C22 H22 119.5 . . ?
C23 C22 C21 120.9(3) . . ?
C21 C22 H22 119.5 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C7 C8 118.7(3) . . ?
C6 C7 C12 118.3(3) . . ?
C6 C7 C8 123.0(3) . . ?
S3 C13 H13A 109.5 . . ?
S3 C13 H13B 109.5 . . ?
S3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
N1 N2 Zn1 123.14(15) . . ?
C3 N2 Zn1 120.07(17) . . ?
C3 N2 N1 116.5(2) . . ?
S2 C2 S1 113.77(14) . . ?
N1 C2 S2 129.6(2) . . ?
N1 C2 S1 116.61(19) . . ?

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 C2 S1 175.50(12) . . . . ?
Zn1 S2 C2 N1 -3.8(3) . . . . ?
Zn1 S4 C14 S3 166.54(17) . . . . ?
Zn1 S4 C14 N4 -13.8(3) . . . . ?
Zn1 N6 C24 C19 -167.5(2) . . . . ?
Zn1 N6 C24 C23 14.4(4) . . . . ?
Zn1 N6 C16 C15 -8.6(3) . . . . ?
Zn1 N6 C16 C17 170.2(3) . . . . ?
Zn1 N3 C12 C7 -172.8(2) . . . . ?
Zn1 N3 C12 C11 5.7(4) . . . . ?
Zn1 N3 C4 C3 1.1(3) . . . . ?
Zn1 N3 C4 C5 178.2(2) . . . . ?
Zn1 N5 N4 C14 14.6(3) . . . . ?
Zn1 N5 C15 C16 -4.3(4) . . . . ?
S4 C14 N4 N5 3.0(4) . . . . ?
S3 C14 N4 N5 -177.27(19) . . . . ?
N6 C24 C19 C18 -2.1(4) . . . . ?
N6 C24 C19 C20 179.7(3) . . . . ?
N6 C24 C23 C22 178.7(3) . . . . ?
N6 C16 C15 N5 9.1(4) . . . . ?
N6 C16 C17 C18 -0.4(5) . . . . ?
C24 N6 C16 C15 178.3(3) . . . . ?
C24 N6 C16 C17 -2.8(4) . . . . ?
C24 C19 C18 C17 -1.2(5) . . . . ?
C24 C19 C20 C21 2.1(5) . . . . ?
N3 C12 C7 C6 -5.2(5) . . . . ?
N3 C12 C7 C8 175.1(3) . . . . ?
N3 C12 C11 C10 -175.6(3) . . . . ?
N3 C4 C3 N2 4.4(4) . . . . ?
N3 C4 C5 C6 -3.8(5) . . . . ?
N4 N5 C15 C16 -178.4(3) . . . . ?
C12 N3 C4 C3 -175.5(2) . . . . ?
C12 N3 C4 C5 1.6(4) . . . . ?
C12 C7 C8 C9 1.5(6) . . . . ?
C12 C11 C10 C9 -0.6(6) . . . . ?
C16 N6 C24 C19 4.1(4) . . . . ?
C16 N6 C24 C23 -174.0(3) . . . . ?
C16 C17 C18 C19 2.5(6) . . . . ?
C4 N3 C12 C7 3.0(4) . . . . ?
C4 N3 C12 C11 -178.6(3) . . . . ?
C4 C3 N2 Zn1 -8.5(3) . . . . ?
C4 C3 N2 N1 177.5(2) . . . . ?
C3 C4 C5 C6 173.2(3) . . . . ?
C15 N5 N4 C14 -171.8(3) . . . . ?
C15 C16 C17 C18 178.3(3) . . . . ?
C19 C24 C23 C22 0.6(4) . . . . ?
C22 C21 C20 C19 -0.3(6) . . . . ?
C17 C16 C15 N5 -169.8(3) . . . . ?
C23 C24 C19 C18 176.0(3) . . . . ?
C23 C24 C19 C20 -2.2(4) . . . . ?
C23 C22 C21 C20 -1.4(5) . . . . ?
C6 C7 C8 C9 -178.1(4) . . . . ?
C18 C19 C20 C21 -176.0(4) . . . . ?
C1 S1 C2 S2 176.70(17) . . . . ?
C1 S1 C2 N1 -3.9(3) . . . . ?
C7 C12 C11 C10 2.9(5) . . . . ?
C7 C6 C5 C4 1.4(5) . . . . ?
C13 S3 C14 S4 -4.7(2) . . . . ?
C13 S3 C14 N4 175.6(2) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C5 C4 C3 N2 -172.7(3) . . . . ?
C5 C6 C7 C12 2.9(5) . . . . ?
C5 C6 C7 C8 -177.5(4) . . . . ?
C11 C12 C7 C6 176.3(3) . . . . ?
C11 C12 C7 C8 -3.3(5) . . . . ?
C11 C10 C9 C8 -1.3(6) . . . . ?
C10 C9 C8 C7 0.8(6) . . . . ?
C20 C19 C18 C17 176.9(4) . . . . ?
N2 N1 C2 S2 -1.1(3) . . . . ?
N2 N1 C2 S1 179.61(17) . . . . ?
C2 N1 N2 Zn1 7.2(3) . . . . ?
C2 N1 N2 C3 -179.0(2) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.601
_oxdiff_exptl_absorpt_empirical_full_min 0.751
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.677
_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.
;
_shelxl_version_number           2014-3
