# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2026037'
loop_
_audit_author_name
_audit_author_address
'Yao Shu-Li '
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H25 N7 O6 S Zn'
_chemical_formula_weight         677.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1974(3)
_cell_length_b                   12.7343(3)
_cell_length_c                   12.9086(3)
_cell_angle_alpha                64.4680(10)
_cell_angle_beta                 73.2400(10)
_cell_angle_gamma                64.4740(10)
_cell_volume                     1486.83(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   0.6483
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.953
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22594
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.853
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6773
_reflns_number_gt                5441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+1.1253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6773
_refine_ls_number_parameters     409
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.16402(3) 0.20980(2) -0.07125(2) 0.03671(9) Uani 1 1 d . . . . .
S1 S 0.36722(7) 0.56062(7) -0.23321(8) 0.0583(2) Uani 1 1 d . . . . .
C1 C 0.8810(2) 0.38952(19) -0.0864(2) 0.0346(5) Uani 1 1 d . . . . .
H1 H 0.879518 0.397418 -0.017696 0.041 Uiso 1 1 calc R U . . .
O1 O 1.1116(2) 0.3281(3) 0.04123(18) 0.0726(7) Uani 1 1 d . . . . .
N1 N 0.98413(18) 0.31776(17) -0.13525(17) 0.0381(4) Uani 1 1 d . . . . .
C2 C 0.9458(3) 0.3349(3) -0.2343(2) 0.0549(7) Uani 1 1 d . . . . .
H2 H 0.999398 0.296506 -0.287255 0.066 Uiso 1 1 calc R U . . .
O2 O 1.0932(2) 0.1457(2) 0.10712(17) 0.0624(5) Uani 1 1 d . . . . .
N2 N 0.77783(18) 0.44999(16) -0.14893(17) 0.0341(4) Uani 1 1 d . . . . .
N3 N 0.5203(2) 0.4974(2) -0.2092(2) 0.0461(5) Uani 1 1 d . . . . .
O3 O 0.8705(3) 0.2811(3) 0.5625(2) 0.0913(9) Uani 1 1 d . . . . .
C3 C 0.8197(3) 0.4152(3) -0.2445(3) 0.0550(7) Uani 1 1 d . . . . .
H3 H 0.770651 0.441875 -0.303985 0.066 Uiso 1 1 calc R U . . .
C30 C 1.2762(10) 0.2364(11) 0.5379(9) 0.269(6) Uani 1 1 d D . . . .
H30A H 1.297666 0.310729 0.501550 0.403 Uiso 1 1 calc R U . . .
H30B H 1.316738 0.185724 0.607956 0.403 Uiso 1 1 calc DR U . . .
H30C H 1.181118 0.258404 0.555777 0.403 Uiso 1 1 calc R U . . .
N4 N 0.3146(2) 0.6745(2) -0.1871(2) 0.0462(5) Uani 1 1 d . . . . .
O4 O 0.2824(2) 0.2897(2) 0.7791(3) 0.0827(7) Uani 1 1 d . . . . .
C4 C 0.6565(2) 0.54399(19) -0.12685(19) 0.0317(4) Uani 1 1 d . . . . .
N5 N 0.31097(17) 0.85774(16) -0.09950(16) 0.0331(4) Uani 1 1 d . . . . .
O5 O 0.3906(3) 0.1515(3) 0.9254(2) 0.0800(8) Uani 1 1 d . . . . .
C5 C 0.5372(2) 0.56434(19) -0.16181(19) 0.0331(5) Uani 1 1 d . . . . .
N7 N 1.3370(8) 0.0874(8) 0.4508(8) 0.198(3) Uani 1 1 d D . . . .
C9 C 0.6532(2) 0.6182(2) -0.0754(2) 0.0361(5) Uani 1 1 d . . . . .
H9 H 0.730135 0.603529 -0.049291 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5352(2) 0.7177(2) -0.0603(2) 0.0358(5) Uani 1 1 d . . . . .
H8 H 0.535901 0.764812 -0.022086 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4214(2) 0.74627(19) -0.10009(19) 0.0314(4) Uani 1 1 d . . . . .
C10 C 0.3187(2) 0.9567(2) -0.0907(2) 0.0373(5) Uani 1 1 d . . . . .
H10 H 0.396506 0.960126 -0.082108 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1802(2) 0.8895(2) -0.1119(2) 0.0439(6) Uani 1 1 d . . . . .
H11 H 0.144003 0.840655 -0.120314 0.053 Uiso 1 1 calc R U . . .
C12 C 0.1156(2) 1.0050(2) -0.1092(2) 0.0456(6) Uani 1 1 d . . . . .
H12 H 0.025378 1.049991 -0.115647 0.055 Uiso 1 1 calc R U . . .
C13 C 1.0802(2) 0.2416(3) 0.1220(2) 0.0529(7) Uani 1 1 d . . . . .
C14 C 1.0213(2) 0.2526(3) 0.2386(2) 0.0458(6) Uani 1 1 d . . . . .
C15 C 1.0006(4) 0.3568(4) 0.2574(3) 0.0911(14) Uani 1 1 d . . . . .
H15 H 1.022348 0.422035 0.196832 0.109 Uiso 1 1 calc R U . . .
C16 C 0.9476(5) 0.3676(4) 0.3651(4) 0.1041(17) Uani 1 1 d . . . . .
H16 H 0.935096 0.438784 0.377023 0.125 Uiso 1 1 calc R U . . .
C17 C 0.9140(3) 0.2728(3) 0.4530(3) 0.0618(8) Uani 1 1 d . . . . .
C18 C 0.9252(4) 0.1719(3) 0.4347(3) 0.0704(9) Uani 1 1 d . . . . .
H18 H 0.896047 0.110211 0.493631 0.084 Uiso 1 1 calc R U . . .
C19 C 0.9806(3) 0.1612(3) 0.3270(2) 0.0608(8) Uani 1 1 d . . . . .
H19 H 0.990178 0.090982 0.314724 0.073 Uiso 1 1 calc R U . . .
C20 C 0.7520(3) 0.2611(3) 0.6204(3) 0.0580(8) Uani 1 1 d . . . . .
C21 C 0.6348(3) 0.3362(3) 0.5745(3) 0.0621(8) Uani 1 1 d . . . . .
H21 H 0.634591 0.395677 0.500333 0.075 Uiso 1 1 calc R U . . .
C22 C 0.5172(3) 0.3230(3) 0.6386(3) 0.0556(7) Uani 1 1 d . . . . .
H22 H 0.437228 0.373630 0.607497 0.067 Uiso 1 1 calc R U . . .
C23 C 0.5169(3) 0.2350(2) 0.7492(2) 0.0449(6) Uani 1 1 d . . . . .
C24 C 0.6364(3) 0.1581(3) 0.7913(2) 0.0557(7) Uani 1 1 d . . . . .
H24 H 0.637664 0.096428 0.864213 0.067 Uiso 1 1 calc R U . . .
C25 C 0.7547(3) 0.1704(3) 0.7277(3) 0.0629(8) Uani 1 1 d . . . . .
H25 H 0.835208 0.117825 0.757234 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3885(3) 0.2246(3) 0.8229(3) 0.0615(8) Uani 1 1 d . . . . .
C29 C 1.3228(10) 0.1720(12) 0.4650(10) 0.197(6) Uani 1 1 d D . . . .
C27 C 1.3776(9) 0.0269(10) 0.3709(10) 0.242(6) Uani 1 1 d D . . . .
H27A H 1.393010 -0.060243 0.411773 0.362 Uiso 1 1 calc R U . . .
H27B H 1.458322 0.037441 0.323957 0.362 Uiso 1 1 calc R U . . .
H27C H 1.308986 0.062069 0.322328 0.362 Uiso 1 1 calc R U . . .
C28 C 1.2555(9) 0.0213(11) 0.5774(8) 0.349(9) Uani 1 1 d D . . . .
H28A H 1.162525 0.051241 0.569974 0.523 Uiso 1 1 calc R U . . .
H28B H 1.265506 0.042293 0.636633 0.523 Uiso 1 1 calc DR U . . .
H28C H 1.291864 -0.067516 0.597776 0.523 Uiso 1 1 calc R U . . .
N6 N 0.20225(19) 1.04733(17) -0.09569(17) 0.0394(4) Uani 1 1 d . . . . .
O6 O 1.4069(9) 0.2195(8) 0.3587(5) 0.302(5) Uani 1 1 d D . . . .
C6 C 0.4186(2) 0.6668(2) -0.14917(19) 0.0319(4) 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 N1 2.0552(19) . ?
Zn1 N6 2.0699(19) 1_645 ?
Zn1 O2 2.117(2) . ?
Zn1 O4 2.125(3) 1_654 ?
Zn1 O5 2.309(3) 1_654 ?
Zn1 O1 2.313(2) . ?
Zn1 C26 2.535(3) 1_654 ?
Zn1 C13 2.542(3) . ?
S1 N3 1.607(2) . ?
S1 N4 1.615(2) . ?
C1 N1 1.317(3) . ?
C1 N2 1.346(3) . ?
C1 H1 0.9300 . ?
O1 C13 1.248(4) . ?
N1 C2 1.365(3) . ?
C2 C3 1.343(4) . ?
C2 H2 0.9300 . ?
O2 C13 1.258(4) . ?
N2 C3 1.377(3) . ?
N2 C4 1.425(3) . ?
N3 C5 1.339(3) . ?
O3 C17 1.391(3) . ?
O3 C20 1.393(3) . ?
C3 H3 0.9300 . ?
C30 C29 1.358(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N4 C6 1.340(3) . ?
O4 C26 1.246(4) . ?
C4 C9 1.354(3) . ?
C4 C5 1.415(3) . ?
N5 C10 1.354(3) . ?
N5 C11 1.379(3) . ?
N5 C7 1.427(2) . ?
O5 C26 1.247(4) . ?
C5 C6 1.434(3) . ?
N7 C29 1.107(10) . ?
N7 C27 1.406(10) . ?
N7 C28 1.682(11) . ?
C9 C8 1.419(3) . ?
C9 H9 0.9300 . ?
C8 C7 1.354(3) . ?
C8 H8 0.9300 . ?
C7 C6 1.420(3) . ?
C10 N6 1.313(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.342(3) . ?
C11 H11 0.9300 . ?
C12 N6 1.375(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.500(4) . ?
C14 C15 1.361(4) . ?
C14 C19 1.371(4) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.353(4) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.366(5) . ?
C20 C21 1.367(4) . ?
C21 C22 1.375(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(4) . ?
C23 C26 1.502(4) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C29 O6 1.472(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N6 100.37(8) . 1_645 ?
N1 Zn1 O2 99.01(8) . . ?
N6 Zn1 O2 95.31(8) 1_645 . ?
N1 Zn1 O4 96.22(9) . 1_654 ?
N6 Zn1 O4 99.12(9) 1_645 1_654 ?
O2 Zn1 O4 156.75(10) . 1_654 ?
N1 Zn1 O5 154.65(9) . 1_654 ?
N6 Zn1 O5 88.32(8) 1_645 1_654 ?
O2 Zn1 O5 103.88(8) . 1_654 ?
O4 Zn1 O5 58.70(10) 1_654 1_654 ?
N1 Zn1 O1 89.78(8) . . ?
N6 Zn1 O1 153.64(8) 1_645 . ?
O2 Zn1 O1 58.87(8) . . ?
O4 Zn1 O1 103.92(9) 1_654 . ?
O5 Zn1 O1 92.77(8) 1_654 . ?
N1 Zn1 C26 125.58(11) . 1_654 ?
N6 Zn1 C26 93.20(8) 1_645 1_654 ?
O2 Zn1 C26 132.05(11) . 1_654 ?
O4 Zn1 C26 29.37(11) 1_654 1_654 ?
O5 Zn1 C26 29.37(10) 1_654 1_654 ?
O1 Zn1 C26 100.59(8) . 1_654 ?
N1 Zn1 C13 94.54(8) . . ?
N6 Zn1 C13 124.78(10) 1_645 . ?
O2 Zn1 C13 29.58(9) . . ?
O4 Zn1 C13 131.78(10) 1_654 . ?
O5 Zn1 C13 99.96(8) 1_654 . ?
O1 Zn1 C13 29.29(9) . . ?
C26 Zn1 C13 119.65(9) 1_654 . ?
N3 S1 N4 100.88(10) . . ?
N1 C1 N2 111.2(2) . . ?
N1 C1 H1 124.4 . . ?
N2 C1 H1 124.4 . . ?
C13 O1 Zn1 85.57(19) . . ?
C1 N1 C2 105.65(19) . . ?
C1 N1 Zn1 124.75(17) . . ?
C2 N1 Zn1 129.57(16) . . ?
C3 C2 N1 110.3(2) . . ?
C3 C2 H2 124.8 . . ?
N1 C2 H2 124.8 . . ?
C13 O2 Zn1 94.28(18) . . ?
C1 N2 C3 106.76(19) . . ?
C1 N2 C4 125.51(19) . . ?
C3 N2 C4 127.23(19) . . ?
C5 N3 S1 106.50(16) . . ?
C17 O3 C20 117.7(2) . . ?
C2 C3 N2 106.1(2) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6 N4 S1 106.49(16) . . ?
C26 O4 Zn1 93.9(2) . 1_456 ?
C9 C4 C5 118.52(19) . . ?
C9 C4 N2 121.00(19) . . ?
C5 C4 N2 120.45(18) . . ?
C10 N5 C11 106.62(18) . . ?
C10 N5 C7 124.62(18) . . ?
C11 N5 C7 128.71(19) . . ?
C26 O5 Zn1 85.4(2) . 1_456 ?
N3 C5 C4 126.8(2) . . ?
N3 C5 C6 113.28(19) . . ?
C4 C5 C6 119.92(19) . . ?
C29 N7 C27 146.5(13) . . ?
C29 N7 C28 98.0(13) . . ?
C27 N7 C28 114.9(9) . . ?
C4 C9 C8 121.5(2) . . ?
C4 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C7 C8 C9 121.9(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C7 C6 118.22(18) . . ?
C8 C7 N5 120.54(19) . . ?
C6 C7 N5 121.11(18) . . ?
N6 C10 N5 111.3(2) . . ?
N6 C10 H10 124.4 . . ?
N5 C10 H10 124.4 . . ?
C12 C11 N5 106.3(2) . . ?
C12 C11 H11 126.9 . . ?
N5 C11 H11 126.9 . . ?
C11 C12 N6 110.2(2) . . ?
C11 C12 H12 124.9 . . ?
N6 C12 H12 124.9 . . ?
O1 C13 O2 121.3(3) . . ?
O1 C13 C14 120.0(3) . . ?
O2 C13 C14 118.7(3) . . ?
O1 C13 Zn1 65.14(16) . . ?
O2 C13 Zn1 56.14(14) . . ?
C14 C13 Zn1 173.8(2) . . ?
C15 C14 C19 118.3(3) . . ?
C15 C14 C13 120.7(3) . . ?
C19 C14 C13 120.9(3) . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 O3 120.9(3) . . ?
C16 C17 O3 118.4(3) . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 120.9(3) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C25 C20 C21 121.0(3) . . ?
C25 C20 O3 118.2(3) . . ?
C21 C20 O3 120.6(3) . . ?
C20 C21 C22 119.5(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 118.6(3) . . ?
C24 C23 C26 120.3(3) . . ?
C22 C23 C26 121.0(3) . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 119.0(3) . . ?
C20 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
O4 C26 O5 121.9(3) . . ?
O4 C26 C23 118.6(3) . . ?
O5 C26 C23 119.5(3) . . ?
O4 C26 Zn1 56.77(17) . 1_456 ?
O5 C26 Zn1 65.24(18) . 1_456 ?
C23 C26 Zn1 174.1(2) . 1_456 ?
N7 C29 C30 147.8(17) . . ?
N7 C29 O6 95.9(10) . . ?
C30 C29 O6 115.8(12) . . ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 H28A 109.5 . . ?
N7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 N6 C12 105.7(2) . . ?
C10 N6 Zn1 124.46(17) . 1_465 ?
C12 N6 Zn1 129.63(15) . 1_465 ?
N4 C6 C7 127.5(2) . . ?
N4 C6 C5 112.85(19) . . ?
C7 C6 C5 119.63(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
N2 C1 N1 C2 1.1(3) . . . . ?
N2 C1 N1 Zn1 179.28(15) . . . . ?
C1 N1 C2 C3 -0.8(3) . . . . ?
Zn1 N1 C2 C3 -178.9(2) . . . . ?
N1 C1 N2 C3 -0.9(3) . . . . ?
N1 C1 N2 C4 -173.3(2) . . . . ?
N4 S1 N3 C5 0.4(2) . . . . ?
N1 C2 C3 N2 0.3(4) . . . . ?
C1 N2 C3 C2 0.3(3) . . . . ?
C4 N2 C3 C2 172.5(2) . . . . ?
N3 S1 N4 C6 -0.3(2) . . . . ?
C1 N2 C4 C9 28.8(3) . . . . ?
C3 N2 C4 C9 -142.0(3) . . . . ?
C1 N2 C4 C5 -153.2(2) . . . . ?
C3 N2 C4 C5 36.0(4) . . . . ?
S1 N3 C5 C4 -179.5(2) . . . . ?
S1 N3 C5 C6 -0.4(3) . . . . ?
C9 C4 C5 N3 -177.0(2) . . . . ?
N2 C4 C5 N3 5.0(4) . . . . ?
C9 C4 C5 C6 4.0(3) . . . . ?
N2 C4 C5 C6 -174.0(2) . . . . ?
C5 C4 C9 C8 -2.5(3) . . . . ?
N2 C4 C9 C8 175.5(2) . . . . ?
C4 C9 C8 C7 -2.3(4) . . . . ?
C9 C8 C7 C6 5.5(3) . . . . ?
C9 C8 C7 N5 -170.4(2) . . . . ?
C10 N5 C7 C8 18.3(3) . . . . ?
C11 N5 C7 C8 -164.5(2) . . . . ?
C10 N5 C7 C6 -157.5(2) . . . . ?
C11 N5 C7 C6 19.8(3) . . . . ?
C11 N5 C10 N6 0.5(3) . . . . ?
C7 N5 C10 N6 178.2(2) . . . . ?
C10 N5 C11 C12 -0.3(3) . . . . ?
C7 N5 C11 C12 -178.0(2) . . . . ?
N5 C11 C12 N6 0.1(3) . . . . ?
Zn1 O1 C13 O2 1.6(3) . . . . ?
Zn1 O1 C13 C14 -176.2(2) . . . . ?
Zn1 O2 C13 O1 -1.8(3) . . . . ?
Zn1 O2 C13 C14 176.1(2) . . . . ?
O1 C13 C14 C15 0.5(4) . . . . ?
O2 C13 C14 C15 -177.4(3) . . . . ?
O1 C13 C14 C19 177.0(3) . . . . ?
O2 C13 C14 C19 -0.9(4) . . . . ?
C19 C14 C15 C16 4.1(6) . . . . ?
C13 C14 C15 C16 -179.3(4) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C15 C16 C17 C18 -3.5(7) . . . . ?
C15 C16 C17 O3 175.2(4) . . . . ?
C20 O3 C17 C18 -51.8(5) . . . . ?
C20 O3 C17 C16 129.5(4) . . . . ?
C16 C17 C18 C19 4.7(6) . . . . ?
O3 C17 C18 C19 -174.0(3) . . . . ?
C15 C14 C19 C18 -2.9(5) . . . . ?
C13 C14 C19 C18 -179.5(3) . . . . ?
C17 C18 C19 C14 -1.4(5) . . . . ?
C17 O3 C20 C25 123.8(3) . . . . ?
C17 O3 C20 C21 -60.8(4) . . . . ?
C25 C20 C21 C22 2.2(5) . . . . ?
O3 C20 C21 C22 -173.1(3) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C24 -2.7(4) . . . . ?
C21 C22 C23 C26 176.4(3) . . . . ?
C22 C23 C24 C25 2.6(4) . . . . ?
C26 C23 C24 C25 -176.5(3) . . . . ?
C21 C20 C25 C24 -2.3(5) . . . . ?
O3 C20 C25 C24 173.2(3) . . . . ?
C23 C24 C25 C20 -0.2(5) . . . . ?
Zn1 O4 C26 O5 -4.1(3) 1_456 . . . ?
Zn1 O4 C26 C23 175.8(2) 1_456 . . . ?
Zn1 O5 C26 O4 3.8(3) 1_456 . . . ?
Zn1 O5 C26 C23 -176.1(2) 1_456 . . . ?
C24 C23 C26 O4 -174.9(3) . . . . ?
C22 C23 C26 O4 6.0(4) . . . . ?
C24 C23 C26 O5 5.0(4) . . . . ?
C22 C23 C26 O5 -174.1(3) . . . . ?
C27 N7 C29 C30 172.9(13) . . . . ?
C28 N7 C29 C30 4(2) . . . . ?
C27 N7 C29 O6 -17.1(18) . . . . ?
C28 N7 C29 O6 174.4(6) . . . . ?
N5 C10 N6 C12 -0.4(3) . . . . ?
N5 C10 N6 Zn1 174.34(15) . . . 1_465 ?
C11 C12 N6 C10 0.2(3) . . . . ?
C11 C12 N6 Zn1 -174.20(18) . . . 1_465 ?
S1 N4 C6 C7 -179.7(2) . . . . ?
S1 N4 C6 C5 0.1(3) . . . . ?
C8 C7 C6 N4 175.9(2) . . . . ?
N5 C7 C6 N4 -8.2(4) . . . . ?
C8 C7 C6 C5 -3.8(3) . . . . ?
N5 C7 C6 C5 172.0(2) . . . . ?
N3 C5 C6 N4 0.2(3) . . . . ?
C4 C5 C6 N4 179.4(2) . . . . ?
N3 C5 C6 C7 180.0(2) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.053

