# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1819508'
loop_
_audit_author_name
_audit_author_address
'Lijuan Han'
;Jining University
China
;
_audit_update_record             
;
2019-03-07 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H21 N3 O9 S4 Zn2, C3 H7 N O'
_chemical_formula_sum            'C38 H28 N4 O10 S4 Zn2'
_chemical_formula_weight         959.62

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.2286(7)
_cell_length_b                   21.4872(16)
_cell_length_c                   19.3162(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.6240(10)
_cell_angle_gamma                90
_cell_volume                     3787.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    8632
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.553
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21050
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.427
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6650
_reflns_number_gt                5693
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'




_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)+(0.0284P)²+1.7635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6650
_refine_ls_number_parameters     560
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.30126(3) 0.81708(2) 0.96225(2) 0.02811(8) Uani 1 1 d . . . . .
Zn2 Zn 0.66667(3) 0.55468(2) 1.01607(2) 0.02519(7) Uani 1 1 d . . . . .
S3 S 0.08056(6) 0.64750(3) 0.96102(3) 0.03405(14) Uani 1 1 d . . . . .
S4 S 1.41769(7) 0.50489(3) 0.36093(3) 0.03385(14) Uani 1 1 d . . . . .
S5 S -0.35635(7) 0.75005(3) 1.19601(3) 0.03185(14) Uani 1 1 d . . . . .
S6 S 1.04804(7) 0.49844(3) 0.70760(3) 0.03239(14) Uani 1 1 d . . . . .
O1 O 0.47118(17) 0.57730(9) 0.96385(8) 0.0425(4) Uani 1 1 d . . . . .
O1S O 0.9266(3) 0.62401(9) 1.17069(11) 0.0670(6) Uani 1 1 d . . . . .
O2 O 0.7718(2) 0.63612(10) 1.04313(10) 0.0594(6) Uani 1 1 d D . . . .
H2A H 0.796(3) 0.6668(11) 1.0196(14) 0.089 Uiso 1 1 d D U . . .
H2B H 0.833(3) 0.6313(15) 1.0799(11) 0.089 Uiso 1 1 d D U . . .
O3 O -0.56017(19) 0.85556(8) 1.04815(9) 0.0453(4) Uani 1 1 d . . . . .
O4 O -0.35093(19) 0.80185(8) 1.05672(8) 0.0396(4) Uani 1 1 d . . . . .
O5 O -0.43878(18) 0.72379(8) 1.38702(8) 0.0426(4) Uani 1 1 d . . . . .
O6 O -0.2702(2) 0.68400(9) 1.32999(9) 0.0508(5) Uani 1 1 d . . . . .
O7 O 0.25371(18) 0.53177(7) 0.96383(8) 0.0361(4) Uani 1 1 d . . . . .
O8 O -0.1484(6) 0.7458(3) 0.9721(2) 0.0381(11) Uani 0.703(13) 1 d . U P A 1
O8' O -0.1797(14) 0.7210(6) 0.9658(6) 0.040(2) Uani 0.297(13) 1 d . U P A 2
O9 O -0.0022(8) 0.82754(19) 0.9726(2) 0.0485(12) Uani 0.703(13) 1 d . U P A 1
O9' O -0.0701(14) 0.8130(5) 0.9747(4) 0.037(2) Uani 0.297(13) 1 d . U P A 2
N1 N 1.5882(2) 0.55929(9) 0.11461(9) 0.0311(4) Uani 1 1 d . . . . .
N1S N 1.0206(2) 0.71259(11) 1.22184(11) 0.0465(5) Uani 1 1 d . . . . .
N2 N 0.75156(19) 0.55288(8) 0.91920(9) 0.0276(4) Uani 1 1 d . . . . .
N3 N 1.2755(2) 0.41283(8) 0.54200(9) 0.0293(4) Uani 1 1 d . . . . .
C1 C -0.3768(3) 0.71763(11) 1.33299(12) 0.0358(6) Uani 1 1 d . . . . .
C1S C 0.9583(3) 0.65773(14) 1.22180(15) 0.0501(7) Uani 1 1 d . . . . .
H1S H 0.936149 0.643172 1.264339 0.060 Uiso 1 1 calc R U . . .
C2 C -0.4655(3) 0.82225(10) 1.07955(11) 0.0308(5) Uani 1 1 d . . . . .
C2S C 1.0535(5) 0.73842(17) 1.15650(18) 0.0853(12) Uani 1 1 d . . . . .
H2SA H 1.088414 0.705986 1.129072 0.128 Uiso 1 1 calc R U . . .
H2SB H 1.127419 0.769948 1.166287 0.128 Uiso 1 1 calc R U . . .
H2SC H 0.966296 0.756416 1.130919 0.128 Uiso 1 1 calc R U . . .
C3 C -0.4766(2) 0.80281(11) 1.15294(11) 0.0306(5) Uani 1 1 d . . . . .
C3S C 1.0434(4) 0.75083(15) 1.28462(16) 0.0674(9) Uani 1 1 d . . . . .
H3SA H 1.146535 0.756182 1.299702 0.101 Uiso 0.7(2) 1 calc R U P B 3
H3SB H 1.000173 0.730796 1.320988 0.101 Uiso 0.7(2) 1 calc R U P B 3
H3SC H 0.998364 0.790752 1.274623 0.101 Uiso 0.7(2) 1 calc R U P B 3
H3SD H 1.125875 0.777759 1.283241 0.101 Uiso 0.3(2) 1 calc R U P B 4
H3SE H 1.061783 0.724518 1.325152 0.101 Uiso 0.3(2) 1 calc R U P B 4
H3SF H 0.957414 0.775453 1.286920 0.101 Uiso 0.3(2) 1 calc R U P B 4
C4 C -0.5739(3) 0.82330(12) 1.19472(13) 0.0403(6) Uani 1 1 d . . . . .
H4 H -0.647631 0.852099 1.180472 0.048 Uiso 1 1 calc R U . . .
C5 C -0.5502(3) 0.79599(12) 1.26167(12) 0.0401(6) Uani 1 1 d . . . . .
H5 H -0.606171 0.805248 1.296561 0.048 Uiso 1 1 calc R U . . .
C6 C -0.4381(3) 0.75498(11) 1.27019(11) 0.0309(5) Uani 1 1 d . . . . .
C7 C 1.6202(3) 0.51710(12) 0.16553(12) 0.0410(6) Uani 1 1 d . . . . .
H7 H 1.685624 0.485453 0.159100 0.049 Uiso 1 1 calc R U . . .
C8 C 1.5615(3) 0.51808(12) 0.22681(12) 0.0408(6) Uani 1 1 d . . . . .
H8 H 1.587861 0.487565 0.260494 0.049 Uiso 1 1 calc R U . . .
C9 C 1.4638(2) 0.56408(10) 0.23871(11) 0.0279(5) Uani 1 1 d . . . . .
C10 C 1.4319(3) 0.60842(11) 0.18626(12) 0.0373(6) Uani 1 1 d . . . . .
H10 H 1.366907 0.640600 0.191391 0.045 Uiso 1 1 calc R U . . .
C11 C 1.4965(3) 0.60458(11) 0.12688(12) 0.0378(6) Uani 1 1 d . . . . .
H11 H 1.475003 0.635433 0.093127 0.045 Uiso 1 1 calc R U . . .
C12 C 1.3956(2) 0.56602(10) 0.30239(11) 0.0282(5) Uani 1 1 d . . . . .
C13 C 1.3103(3) 0.61100(11) 0.32500(12) 0.0372(6) Uani 1 1 d . . . . .
H13 H 1.286633 0.647921 0.300807 0.045 Uiso 1 1 calc R U . . .
C14 C 1.2612(3) 0.59628(11) 0.38846(12) 0.0367(6) Uani 1 1 d . . . . .
H14 H 1.201309 0.622366 0.410137 0.044 Uiso 1 1 calc R U . . .
C15 C 1.3096(2) 0.54054(10) 0.41498(11) 0.0259(5) Uani 1 1 d . . . . .
C16 C 1.2753(2) 0.50834(10) 0.47754(10) 0.0249(5) Uani 1 1 d . . . . .
C17 C 1.1973(2) 0.53736(10) 0.52490(10) 0.0269(5) Uani 1 1 d . . . . .
H17 H 1.171670 0.579130 0.519454 0.032 Uiso 1 1 calc R U . . .
C18 C 1.3143(2) 0.44682(10) 0.48976(11) 0.0293(5) Uani 1 1 d . . . . .
H18 H 1.370967 0.427869 0.459819 0.035 Uiso 1 1 calc R U . . .
C19 C 1.1978(2) 0.44114(10) 0.58664(11) 0.0289(5) Uani 1 1 d . . . . .
H19 H 1.169832 0.417992 0.623099 0.035 Uiso 1 1 calc R U . . .
C20 C 1.1580(2) 0.50311(10) 0.58062(10) 0.0259(5) Uani 1 1 d . . . . .
C21 C 1.0698(2) 0.53299(10) 0.62915(10) 0.0260(5) Uani 1 1 d . . . . .
C22 C 0.9919(3) 0.58667(11) 0.62007(12) 0.0345(5) Uani 1 1 d . . . . .
H22 H 0.990442 0.612221 0.581116 0.041 Uiso 1 1 calc R U . . .
C23 C 0.9136(3) 0.59984(11) 0.67540(12) 0.0351(6) Uani 1 1 d . . . . .
H23 H 0.854353 0.634773 0.676191 0.042 Uiso 1 1 calc R U . . .
C24 C 0.9323(2) 0.55678(10) 0.72774(11) 0.0277(5) Uani 1 1 d . . . . .
C25 C 0.8702(2) 0.55521(10) 0.79324(11) 0.0264(5) Uani 1 1 d . . . . .
C26 C 0.9106(3) 0.51015(11) 0.84433(12) 0.0350(6) Uani 1 1 d . . . . .
H26 H 0.978533 0.479700 0.837336 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8499(3) 0.51074(11) 0.90507(12) 0.0349(6) Uani 1 1 d . . . . .
H27 H 0.878788 0.480105 0.938293 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7128(3) 0.59623(11) 0.87022(12) 0.0366(6) Uani 1 1 d . . . . .
H28 H 0.645062 0.626246 0.878798 0.044 Uiso 1 1 calc R U . . .
C29 C 0.7677(3) 0.59887(11) 0.80768(12) 0.0364(6) Uani 1 1 d . . . . .
H29 H 0.736201 0.629814 0.775230 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3354(2) 0.57867(11) 0.96331(11) 0.0305(5) Uani 1 1 d . . . . .
C31 C 0.2657(2) 0.64052(11) 0.96221(12) 0.0304(5) Uani 1 1 d . . . . .
C32 C 0.3335(3) 0.69663(12) 0.96762(14) 0.0461(7) Uani 1 1 d . . . . .
H32 H 0.433791 0.701777 0.968419 0.055 Uiso 1 1 calc R U . . .
C33 C 0.2366(3) 0.74590(12) 0.97186(15) 0.0490(7) Uani 1 1 d . . . . .
H33 H 0.265560 0.787343 0.976245 0.059 Uiso 1 1 calc R U . . .
C34 C 0.0957(3) 0.72685(11) 0.96890(12) 0.0370(6) Uani 1 1 d . . . . .
C35 C -0.0232(7) 0.7709(3) 0.9715(3) 0.0318(13) Uani 0.703(13) 1 d . U P A 1
C35' C -0.068(2) 0.7541(9) 0.9707(9) 0.035(3) Uani 0.297(13) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.9744(15) . ?
Zn1 O5 1.9851(17) 4_575 ?
Zn1 O8 2.071(5) . ?
Zn1 N3 2.0742(18) 2_656 ?
Zn1 O9' 2.112(13) . ?
Zn1 O8' 2.346(12) . ?
Zn1 C35' 2.53(2) . ?
Zn1 C1 2.599(2) 4_575 ?
Zn2 O1 1.9907(16) . ?
Zn2 O7 2.0138(16) 3_667 ?
Zn2 O2 2.0309(19) . ?
Zn2 N2 2.1345(17) . ?
Zn2 N1 2.1380(17) 1_456 ?
S3 C31 1.712(2) . ?
S3 C34 1.716(2) . ?
S4 C12 1.725(2) . ?
S4 C15 1.728(2) . ?
S5 C3 1.712(2) . ?
S5 C6 1.720(2) . ?
S6 C21 1.726(2) . ?
S6 C24 1.729(2) . ?
O1 C30 1.252(3) . ?
O1S C1S 1.224(3) . ?
O2 H2A 0.849(10) . ?
O2 H2B 0.845(10) . ?
O3 C2 1.219(3) . ?
O4 C2 1.282(3) . ?
O5 C1 1.270(3) . ?
O6 C1 1.230(3) . ?
O7 C30 1.259(3) . ?
O8 C35 1.276(6) . ?
O8' C35' 1.247(18) . ?
O9 C35 1.233(7) . ?
O9' C35' 1.27(2) . ?
N1 C11 1.334(3) . ?
N1 C7 1.337(3) . ?
N1S C1S 1.312(4) . ?
N1S C2S 1.452(4) . ?
N1S C3S 1.454(3) . ?
N2 C28 1.338(3) . ?
N2 C27 1.339(3) . ?
N3 C18 1.337(3) . ?
N3 C19 1.346(3) . ?
C1 C6 1.493(3) . ?
C1S H1S 0.9300 . ?
C2 C3 1.496(3) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3 C4 1.367(3) . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C3S H3SD 0.9600 . ?
C3S H3SE 0.9600 . ?
C3S H3SF 0.9600 . ?
C4 C5 1.407(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.350(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.374(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(3) . ?
C9 C12 1.464(3) . ?
C10 C11 1.372(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.360(3) . ?
C13 C14 1.405(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.352(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.468(3) . ?
C16 C18 1.381(3) . ?
C16 C17 1.393(3) . ?
C17 C20 1.396(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.477(3) . ?
C21 C22 1.357(3) . ?
C22 C23 1.406(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.362(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.465(3) . ?
C25 C29 1.390(3) . ?
C25 C26 1.393(3) . ?
C26 C27 1.374(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.380(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.475(3) . ?
C31 C32 1.355(3) . ?
C32 C33 1.396(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.356(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.455(7) . ?
C34 C35' 1.62(2) . ?

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
O4 Zn1 O5 113.06(7) . 4_575 ?
O4 Zn1 O8 92.42(13) . . ?
O5 Zn1 O8 95.26(18) 4_575 . ?
O4 Zn1 N3 104.17(7) . 2_656 ?
O5 Zn1 N3 118.31(7) 4_575 2_656 ?
O8 Zn1 N3 131.04(19) . 2_656 ?
O4 Zn1 O9' 105.0(2) . . ?
O5 Zn1 O9' 126.1(2) 4_575 . ?
N3 Zn1 O9' 85.8(3) 2_656 . ?
O4 Zn1 O8' 90.2(3) . . ?
O5 Zn1 O8' 83.2(3) 4_575 . ?
N3 Zn1 O8' 144.8(4) 2_656 . ?
O9' Zn1 O8' 59.3(3) . . ?
O4 Zn1 C35' 99.5(4) . . ?
O5 Zn1 C35' 104.8(4) 4_575 . ?
N3 Zn1 C35' 115.6(5) 2_656 . ?
O9' Zn1 C35' 30.0(4) . . ?
O8' Zn1 C35' 29.3(4) . . ?
O4 Zn1 C1 140.74(8) . 4_575 ?
O5 Zn1 C1 28.33(7) 4_575 4_575 ?
O8 Zn1 C1 87.51(15) . 4_575 ?
N3 Zn1 C1 105.22(7) 2_656 4_575 ?
O9' Zn1 C1 102.6(2) . 4_575 ?
O8' Zn1 C1 80.4(3) . 4_575 ?
C35' Zn1 C1 90.7(4) . 4_575 ?
O1 Zn2 O7 126.85(8) . 3_667 ?
O1 Zn2 O2 106.36(9) . . ?
O7 Zn2 O2 126.78(9) 3_667 . ?
O1 Zn2 N2 89.09(7) . . ?
O7 Zn2 N2 88.91(6) 3_667 . ?
O2 Zn2 N2 90.99(7) . . ?
O1 Zn2 N1 92.14(7) . 1_456 ?
O7 Zn2 N1 91.93(7) 3_667 1_456 ?
O2 Zn2 N1 86.77(7) . 1_456 ?
N2 Zn2 N1 177.67(7) . 1_456 ?
C31 S3 C34 91.04(12) . . ?
C12 S4 C15 92.09(10) . . ?
C3 S5 C6 91.75(11) . . ?
C21 S6 C24 92.45(10) . . ?
C30 O1 Zn2 147.14(15) . . ?
Zn2 O2 H2A 133(2) . . ?
Zn2 O2 H2B 110(2) . . ?
H2A O2 H2B 110.7(17) . . ?
C2 O4 Zn1 125.37(15) . . ?
C1 O5 Zn1 103.78(15) . 4_576 ?
C30 O7 Zn2 122.56(14) . 3_667 ?
C35 O8 Zn1 107.0(4) . . ?
C35' O8' Zn1 83.5(10) . . ?
C35' O9' Zn1 93.5(9) . . ?
C11 N1 C7 116.10(19) . . ?
C11 N1 Zn2 120.03(15) . 1_654 ?
C7 N1 Zn2 123.79(15) . 1_654 ?
C1S N1S C2S 119.5(3) . . ?
C1S N1S C3S 121.1(2) . . ?
C2S N1S C3S 119.1(3) . . ?
C28 N2 C27 116.39(18) . . ?
C28 N2 Zn2 120.86(14) . . ?
C27 N2 Zn2 122.69(14) . . ?
C18 N3 C19 117.70(19) . . ?
C18 N3 Zn1 117.83(14) . 2_646 ?
C19 N3 Zn1 123.27(14) . 2_646 ?
O6 C1 O5 124.2(2) . . ?
O6 C1 C6 119.1(2) . . ?
O5 C1 C6 116.7(2) . . ?
O6 C1 Zn1 77.01(14) . 4_576 ?
O5 C1 Zn1 47.89(11) . 4_576 ?
C6 C1 Zn1 161.65(18) . 4_576 ?
O1S C1S N1S 125.7(3) . . ?
O1S C1S H1S 117.1 . . ?
N1S C1S H1S 117.1 . . ?
O3 C2 O4 126.6(2) . . ?
O3 C2 C3 119.3(2) . . ?
O4 C2 C3 114.1(2) . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C4 C3 C2 127.9(2) . . ?
C4 C3 S5 111.22(17) . . ?
C2 C3 S5 120.89(17) . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N1S C3S H3SD 109.5 . . ?
N1S C3S H3SE 109.5 . . ?
H3SD C3S H3SE 109.5 . . ?
N1S C3S H3SF 109.5 . . ?
H3SD C3S H3SF 109.5 . . ?
H3SE C3S H3SF 109.5 . . ?
C3 C4 C5 112.5(2) . . ?
C3 C4 H4 123.8 . . ?
C5 C4 H4 123.8 . . ?
C6 C5 C4 113.3(2) . . ?
C6 C5 H5 123.4 . . ?
C4 C5 H5 123.4 . . ?
C5 C6 C1 129.8(2) . . ?
C5 C6 S5 111.25(17) . . ?
C1 C6 S5 118.95(18) . . ?
N1 C7 C8 123.4(2) . . ?
N1 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 116.22(19) . . ?
C8 C9 C12 122.3(2) . . ?
C10 C9 C12 121.5(2) . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N1 C11 C10 124.0(2) . . ?
N1 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
C13 C12 C9 129.3(2) . . ?
C13 C12 S4 110.35(16) . . ?
C9 C12 S4 120.39(17) . . ?
C12 C13 C14 113.5(2) . . ?
C12 C13 H13 123.3 . . ?
C14 C13 H13 123.3 . . ?
C15 C14 C13 113.5(2) . . ?
C15 C14 H14 123.2 . . ?
C13 C14 H14 123.2 . . ?
C14 C15 C16 129.0(2) . . ?
C14 C15 S4 110.58(16) . . ?
C16 C15 S4 120.27(16) . . ?
C18 C16 C17 117.60(19) . . ?
C18 C16 C15 120.59(19) . . ?
C17 C16 C15 121.7(2) . . ?
C16 C17 C20 119.3(2) . . ?
C16 C17 H17 120.3 . . ?
C20 C17 H17 120.3 . . ?
N3 C18 C16 124.02(19) . . ?
N3 C18 H18 118.0 . . ?
C16 C18 H18 118.0 . . ?
N3 C19 C20 122.83(19) . . ?
N3 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C17 118.44(19) . . ?
C19 C20 C21 122.04(19) . . ?
C17 C20 C21 119.5(2) . . ?
C22 C21 C20 128.26(19) . . ?
C22 C21 S6 110.49(15) . . ?
C20 C21 S6 121.19(16) . . ?
C21 C22 C23 113.3(2) . . ?
C21 C22 H22 123.3 . . ?
C23 C22 H22 123.3 . . ?
C24 C23 C22 113.9(2) . . ?
C24 C23 H23 123.0 . . ?
C22 C23 H23 123.0 . . ?
C23 C24 C25 129.4(2) . . ?
C23 C24 S6 109.83(16) . . ?
C25 C24 S6 120.82(16) . . ?
C29 C25 C26 116.42(19) . . ?
C29 C25 C24 121.6(2) . . ?
C26 C25 C24 122.01(19) . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N2 C27 C26 123.8(2) . . ?
N2 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
N2 C28 C29 123.6(2) . . ?
N2 C28 H28 118.2 . . ?
C29 C28 H28 118.2 . . ?
C28 C29 C25 119.9(2) . . ?
C28 C29 H29 120.1 . . ?
C25 C29 H29 120.1 . . ?
O1 C30 O7 125.5(2) . . ?
O1 C30 C31 117.0(2) . . ?
O7 C30 C31 117.47(19) . . ?
C32 C31 C30 127.3(2) . . ?
C32 C31 S3 111.79(18) . . ?
C30 C31 S3 120.72(17) . . ?
C31 C32 C33 112.8(2) . . ?
C31 C32 H32 123.6 . . ?
C33 C32 H32 123.6 . . ?
C34 C33 C32 112.8(2) . . ?
C34 C33 H33 123.6 . . ?
C32 C33 H33 123.6 . . ?
C33 C34 C35 121.7(4) . . ?
C33 C34 C35' 141.1(7) . . ?
C33 C34 S3 111.61(19) . . ?
C35 C34 S3 126.7(3) . . ?
C35' C34 S3 107.3(7) . . ?
O9 C35 O8 123.8(5) . . ?
O9 C35 C34 121.7(4) . . ?
O8 C35 C34 114.5(5) . . ?
O8' C35' O9' 123.5(15) . . ?
O8' C35' C34 123.7(12) . . ?
O9' C35' C34 112.7(12) . . ?
O8' C35' Zn1 67.1(10) . . ?
O9' C35' Zn1 56.4(9) . . ?
C34 C35' Zn1 167.7(11) . . ?

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 O5 C1 O6 11.1(3) 4_576 . . . ?
Zn1 O5 C1 C6 -167.81(17) 4_576 . . . ?
C2S N1S C1S O1S 1.9(5) . . . . ?
C3S N1S C1S O1S 175.3(3) . . . . ?
Zn1 O4 C2 O3 -2.2(3) . . . . ?
Zn1 O4 C2 C3 179.13(14) . . . . ?
O3 C2 C3 C4 -8.1(4) . . . . ?
O4 C2 C3 C4 170.7(2) . . . . ?
O3 C2 C3 S5 173.56(18) . . . . ?
O4 C2 C3 S5 -7.7(3) . . . . ?
C6 S5 C3 C4 0.5(2) . . . . ?
C6 S5 C3 C2 179.13(19) . . . . ?
C2 C3 C4 C5 -178.5(2) . . . . ?
S5 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C1 178.7(2) . . . . ?
C4 C5 C6 S5 1.1(3) . . . . ?
O6 C1 C6 C5 -177.9(3) . . . . ?
O5 C1 C6 C5 1.1(4) . . . . ?
Zn1 C1 C6 C5 -28.7(7) 4_576 . . . ?
O6 C1 C6 S5 -0.5(3) . . . . ?
O5 C1 C6 S5 178.52(17) . . . . ?
Zn1 C1 C6 S5 148.7(4) 4_576 . . . ?
C3 S5 C6 C5 -0.93(19) . . . . ?
C3 S5 C6 C1 -178.79(19) . . . . ?
C11 N1 C7 C8 1.5(4) . . . . ?
Zn2 N1 C7 C8 -175.5(2) 1_654 . . . ?
N1 C7 C8 C9 0.1(4) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C7 C8 C9 C12 178.4(2) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C12 C9 C10 C11 -179.1(2) . . . . ?
C7 N1 C11 C10 -2.3(4) . . . . ?
Zn2 N1 C11 C10 174.8(2) 1_654 . . . ?
C9 C10 C11 N1 1.5(4) . . . . ?
C8 C9 C12 C13 172.5(3) . . . . ?
C10 C9 C12 C13 -8.3(4) . . . . ?
C8 C9 C12 S4 -8.1(3) . . . . ?
C10 C9 C12 S4 171.14(19) . . . . ?
C15 S4 C12 C13 0.56(19) . . . . ?
C15 S4 C12 C9 -178.96(18) . . . . ?
C9 C12 C13 C14 178.7(2) . . . . ?
S4 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C16 -176.4(2) . . . . ?
C13 C14 C15 S4 -0.1(3) . . . . ?
C12 S4 C15 C14 -0.24(19) . . . . ?
C12 S4 C15 C16 176.38(18) . . . . ?
C14 C15 C16 C18 168.4(2) . . . . ?
S4 C15 C16 C18 -7.5(3) . . . . ?
C14 C15 C16 C17 -8.7(4) . . . . ?
S4 C15 C16 C17 175.34(17) . . . . ?
C18 C16 C17 C20 -2.1(3) . . . . ?
C15 C16 C17 C20 175.1(2) . . . . ?
C19 N3 C18 C16 -2.3(3) . . . . ?
Zn1 N3 C18 C16 165.61(17) 2_646 . . . ?
C17 C16 C18 N3 3.5(3) . . . . ?
C15 C16 C18 N3 -173.8(2) . . . . ?
C18 N3 C19 C20 -0.3(3) . . . . ?
Zn1 N3 C19 C20 -167.46(17) 2_646 . . . ?
N3 C19 C20 C17 1.5(3) . . . . ?
N3 C19 C20 C21 178.6(2) . . . . ?
C16 C17 C20 C19 -0.2(3) . . . . ?
C16 C17 C20 C21 -177.4(2) . . . . ?
C19 C20 C21 C22 -161.5(2) . . . . ?
C17 C20 C21 C22 15.6(4) . . . . ?
C19 C20 C21 S6 15.5(3) . . . . ?
C17 C20 C21 S6 -167.38(17) . . . . ?
C24 S6 C21 C22 0.31(19) . . . . ?
C24 S6 C21 C20 -177.17(18) . . . . ?
C20 C21 C22 C23 176.6(2) . . . . ?
S6 C21 C22 C23 -0.7(3) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C23 C24 C25 179.3(2) . . . . ?
C22 C23 C24 S6 -0.5(3) . . . . ?
C21 S6 C24 C23 0.12(19) . . . . ?
C21 S6 C24 C25 -179.75(19) . . . . ?
C23 C24 C25 C29 5.5(4) . . . . ?
S6 C24 C25 C29 -174.65(19) . . . . ?
C23 C24 C25 C26 -174.4(2) . . . . ?
S6 C24 C25 C26 5.4(3) . . . . ?
C29 C25 C26 C27 -0.2(4) . . . . ?
C24 C25 C26 C27 179.7(2) . . . . ?
C28 N2 C27 C26 -0.1(4) . . . . ?
Zn2 N2 C27 C26 -177.25(19) . . . . ?
C25 C26 C27 N2 0.0(4) . . . . ?
C27 N2 C28 C29 0.4(4) . . . . ?
Zn2 N2 C28 C29 177.6(2) . . . . ?
N2 C28 C29 C25 -0.6(4) . . . . ?
C26 C25 C29 C28 0.5(4) . . . . ?
C24 C25 C29 C28 -179.4(2) . . . . ?
Zn2 O1 C30 O7 -64.6(4) . . . . ?
Zn2 O1 C30 C31 115.1(3) . . . . ?
Zn2 O7 C30 O1 11.9(3) 3_667 . . . ?
Zn2 O7 C30 C31 -167.90(14) 3_667 . . . ?
O1 C30 C31 C32 -6.0(4) . . . . ?
O7 C30 C31 C32 173.8(2) . . . . ?
O1 C30 C31 S3 179.72(16) . . . . ?
O7 C30 C31 S3 -0.5(3) . . . . ?
C34 S3 C31 C32 -0.6(2) . . . . ?
C34 S3 C31 C30 174.46(19) . . . . ?
C30 C31 C32 C33 -173.9(2) . . . . ?
S3 C31 C32 C33 0.8(3) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C32 C33 C34 C35 -179.2(3) . . . . ?
C32 C33 C34 C35' 179.7(10) . . . . ?
C32 C33 C34 S3 0.1(3) . . . . ?
C31 S3 C34 C33 0.3(2) . . . . ?
C31 S3 C34 C35 179.6(3) . . . . ?
C31 S3 C34 C35' -179.4(6) . . . . ?
Zn1 O8 C35 O9 7.1(7) . . . . ?
Zn1 O8 C35 C34 -172.5(3) . . . . ?
C33 C34 C35 O9 4.1(7) . . . . ?
S3 C34 C35 O9 -175.1(4) . . . . ?
C33 C34 C35 O8 -176.4(4) . . . . ?
S3 C34 C35 O8 4.4(6) . . . . ?
Zn1 O8' C35' O9' 3.5(15) . . . . ?
Zn1 O8' C35' C34 -173.5(13) . . . . ?
Zn1 O9' C35' O8' -3.9(16) . . . . ?
Zn1 O9' C35' C34 173.4(9) . . . . ?
C33 C34 C35' O8' 179.3(9) . . . . ?
S3 C34 C35' O8' -1.1(16) . . . . ?
C33 C34 C35' O9' 2.0(19) . . . . ?
S3 C34 C35' O9' -178.4(10) . . . . ?
C33 C34 C35' Zn1 29(6) . . . . ?
S3 C34 C35' Zn1 -152(5) . . . . ?

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.051

