# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1524731'
_audit_update_record             
;
2017-08-19 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_1_sq                
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE:The solvent molecules were squeezed out from the structure, and the chemical fomular indicated the true chemical components, confirmed by elemental analyses, TGA, 13C SSNMR analysis.
;
_vrf_PLAT430_1_sq                
;
PROBLEM: Short Inter D...A Contact  S1     ..  N3      ..       2.82 Ang.  
RESPONSE:  Because of the short distance allows the electronic delocalization of two BTD rings to increase, it facilitates photo-Induced electron transfer.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20.50 H14 N5.50 O9.50 S2 Zn2'
_chemical_formula_weight         684.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   19.3615(1)
_cell_length_b                   19.3615(1)
_cell_length_c                   14.1645(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5309.81(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    5304
_cell_measurement_theta_min      3.8570
_cell_measurement_theta_max      72.3240

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             2748
_exptl_transmission_factor_min   0.541
_exptl_transmission_factor_max   0.654
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.250
_shelx_estimated_absorpt_T_min   0.393
_shelx_estimated_absorpt_T_max   0.676
_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      120.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5137
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.228
_diffrn_reflns_theta_max         72.988
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5137
_reflns_number_gt                4426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5137
_refine_ls_number_parameters     330
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_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 1.03591(3) 0.49192(3) 0.64061(5) 0.03610(19) Uani 1 1 d . . . . .
Zn2 Zn 0.46483(3) 0.53517(3) 0.2500 0.0357(2) Uani 1 2 d S T P . .
Zn3 Zn 0.49122(3) 0.49122(3) 0.5000 0.0372(2) Uani 1 2 d S T P C .
O1 O 0.9375(2) 0.4960(4) 0.6769(4) 0.092(2) Uani 1 1 d . U . . .
O2 O 0.9021(2) 0.4717(4) 0.8177(4) 0.0814(18) Uani 1 1 d . . . . .
O4 O 0.56216(17) 0.47658(18) 0.6054(3) 0.0387(8) Uani 1 1 d . . . . .
O6 O 0.4863(3) 0.4032(2) 0.4287(3) 0.0639(13) Uani 1 1 d . . . . .
O7 O 0.4550(4) 0.1140(3) 0.0892(4) 0.096(2) Uani 1 1 d . . . . .
O8 O 0.47183(18) 0.06203(18) 0.2224(3) 0.0392(8) Uani 1 1 d . . . . .
N1 N 0.7561(3) 0.4703(7) 0.8428(5) 0.126(4) Uani 1 1 d . . . . .
N2 N 0.6432(3) 0.4668(4) 0.7686(4) 0.079(2) Uani 1 1 d . . . . .
N3 N 0.5053(6) 0.2584(3) 0.4520(5) 0.113(4) Uani 1 1 d . . . . .
N4 N 0.4941(4) 0.1438(3) 0.3811(4) 0.075(2) Uani 1 1 d . . . . .
C1 C 0.8920(3) 0.4840(4) 0.7345(5) 0.0525(15) Uani 1 1 d . . . . .
C2 C 0.8206(4) 0.4860(6) 0.6956(6) 0.082(3) Uani 1 1 d . . . . .
C3 C 0.8132(4) 0.4821(7) 0.6027(7) 0.110(4) Uani 1 1 d . U . . .
H3 H 0.8523 0.4789 0.5649 0.131 Uiso 1 1 calc R U . . .
C4 C 0.7443(5) 0.4827(7) 0.5576(7) 0.122(4) Uani 1 1 d . U . . .
H4 H 0.7419 0.4837 0.4920 0.146 Uiso 1 1 calc R U . . .
C5 C 0.6842(3) 0.4817(6) 0.6077(6) 0.090(3) Uani 1 1 d . . . . .
C6 C 0.6928(3) 0.4753(3) 0.7071(4) 0.0498(15) Uani 1 1 d . . . . .
C7 C 0.7600(3) 0.4755(4) 0.7518(5) 0.0627(18) Uani 1 1 d . . . . .
C8 C 0.6173(3) 0.4863(5) 0.5596(5) 0.066(2) Uani 1 1 d . . . . .
C9 C 0.4765(4) 0.3928(3) 0.3465(5) 0.0605(18) Uani 1 1 d . . . . .
C10 C 0.4750(6) 0.3209(3) 0.3067(6) 0.082(3) Uani 1 1 d . . . . .
C11 C 0.4509(6) 0.3115(4) 0.2158(5) 0.087(3) Uani 1 1 d . . . . .
H11 H 0.4376 0.3498 0.1805 0.104 Uiso 1 1 calc R U . . .
C12 C 0.4458(5) 0.2441(4) 0.1748(5) 0.078(3) Uani 1 1 d . . . . .
H12 H 0.4303 0.2402 0.1129 0.094 Uiso 1 1 calc R U . . .
C13 C 0.4629(4) 0.1857(3) 0.2226(5) 0.0636(18) Uani 1 1 d . . . . .
C14 C 0.4820(4) 0.1933(3) 0.3184(4) 0.0495(15) Uani 1 1 d . . . . .
C15 C 0.4870(5) 0.2603(3) 0.3616(5) 0.070(2) Uani 1 1 d . . . . .
C16 C 0.4628(4) 0.1172(3) 0.1725(5) 0.0563(17) Uani 1 1 d . . . . .
S1 S 0.67495(17) 0.4737(9) 0.8733(2) 0.106(4) Uani 0.72(2) 1 d . . P A 1
S2 S 0.5166(7) 0.17798(13) 0.4803(3) 0.102(3) Uani 0.84(2) 1 d . . P B 1
O3 O 0.6115(11) 0.5164(15) 0.481(2) 0.071(7) Uani 0.42(3) 1 d . . P C 1
O5 O 0.4936(10) 0.4402(5) 0.2778(7) 0.044(4) Uani 0.42(3) 1 d . . P C 1
S1' S 0.6836(6) 0.4234(13) 0.8637(10) 0.074(5) Uani 0.28(2) 1 d . . P A 2
S2' S 0.4704(18) 0.1775(8) 0.4869(13) 0.065(6) Uani 0.16(2) 1 d . U P B 2
O3' O 0.6181(10) 0.4841(11) 0.4708(17) 0.073(5) Uani 0.58(3) 1 d . . P C 2
O5' O 0.4472(10) 0.4358(4) 0.2935(9) 0.066(5) Uani 0.58(3) 1 d . . P C 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 O1 1.975(5) . ?
Zn1 O2 2.028(5) 3_644 ?
Zn1 O8 2.043(4) 7_656 ?
Zn1 O8 2.104(4) 5_655 ?
Zn1 N4 2.112(5) 7_656 ?
Zn1 O7 2.387(5) 5_655 ?
Zn1 C16 2.586(6) 5_655 ?
Zn2 O5 1.961(9) 8_665 ?
Zn2 O5 1.961(9) . ?
Zn2 O5' 2.049(9) 8_665 ?
Zn2 O5' 2.049(9) . ?
Zn2 N2 2.109(5) 7_556 ?
Zn2 N2 2.109(5) 2_664 ?
Zn2 O4 2.127(4) 2_664 ?
Zn2 O4 2.127(4) 7_556 ?
Zn3 O6 1.984(4) 7_556 ?
Zn3 O6 1.984(4) . ?
Zn3 O4 2.048(4) 7_556 ?
Zn3 O4 2.048(4) . ?
Zn3 O3 2.39(2) 7_556 ?
Zn3 O3 2.39(2) . ?
Zn3 C8 2.584(6) . ?
Zn3 C8 2.584(6) 7_556 ?
O1 C1 1.224(7) . ?
O2 C1 1.218(8) . ?
O2 Zn1 2.028(5) 4_565 ?
O4 C8 1.263(7) . ?
O4 Zn2 2.127(4) 2_665 ?
O6 C9 1.197(8) . ?
O7 C16 1.192(8) . ?
O7 Zn1 2.387(5) 5_645 ?
O8 C16 1.292(7) . ?
O8 Zn1 2.043(4) 7_546 ?
O8 Zn1 2.104(4) 5_645 ?
N1 C7 1.296(10) . ?
N1 S1 1.631(8) . ?
N1 S1' 1.698(14) . ?
N2 C6 1.306(8) . ?
N2 S1 1.611(6) . ?
N2 S1' 1.769(12) . ?
N2 Zn2 2.109(5) 2_665 ?
N3 C15 1.330(9) . ?
N3 S2 1.622(7) . ?
N3 S2' 1.775(19) . ?
N4 C14 1.328(8) . ?
N4 S2 1.612(6) . ?
N4 S2' 1.697(16) . ?
N4 Zn1 2.112(5) 7_546 ?
C1 C2 1.489(9) . ?
C2 C3 1.325(13) . ?
C2 C7 1.433(9) . ?
C3 C4 1.479(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.424(10) . ?
C5 C8 1.467(9) . ?
C6 C7 1.445(8) . ?
C8 O3' 1.26(2) . ?
C8 O3 1.26(3) . ?
C9 O5' 1.257(11) . ?
C9 O5 1.378(14) . ?
C9 C10 1.501(9) . ?
C10 C11 1.381(11) . ?
C10 C15 1.426(9) . ?
C11 C12 1.431(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.359(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.415(9) . ?
C13 C16 1.503(9) . ?
C14 C15 1.438(8) . ?
C16 Zn1 2.586(6) 5_645 ?

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
O1 Zn1 O2 95.6(3) . 3_644 ?
O1 Zn1 O8 89.96(18) . 7_656 ?
O2 Zn1 O8 109.79(17) 3_644 7_656 ?
O1 Zn1 O8 95.9(2) . 5_655 ?
O2 Zn1 O8 99.25(17) 3_644 5_655 ?
O8 Zn1 O8 149.67(14) 7_656 5_655 ?
O1 Zn1 N4 172.4(3) . 7_656 ?
O2 Zn1 N4 90.9(3) 3_644 7_656 ?
O8 Zn1 N4 84.11(19) 7_656 7_656 ?
O8 Zn1 N4 86.9(2) 5_655 7_656 ?
O1 Zn1 O7 90.0(3) . 5_655 ?
O2 Zn1 O7 156.25(18) 3_644 5_655 ?
O8 Zn1 O7 93.24(16) 7_656 5_655 ?
O8 Zn1 O7 57.15(15) 5_655 5_655 ?
N4 Zn1 O7 85.7(3) 7_656 5_655 ?
O1 Zn1 C16 93.5(3) . 5_655 ?
O2 Zn1 C16 129.0(2) 3_644 5_655 ?
O8 Zn1 C16 120.33(18) 7_656 5_655 ?
O8 Zn1 C16 29.80(17) 5_655 5_655 ?
N4 Zn1 C16 85.5(3) 7_656 5_655 ?
O7 Zn1 C16 27.36(18) 5_655 5_655 ?
O5 Zn2 O5 60.5(11) 8_665 . ?
O5' Zn2 O5' 113.8(12) 8_665 . ?
O5 Zn2 N2 103.8(6) 8_665 7_556 ?
O5 Zn2 N2 161.8(6) . 7_556 ?
O5' Zn2 N2 77.3(6) 8_665 7_556 ?
O5' Zn2 N2 166.5(6) . 7_556 ?
O5 Zn2 N2 161.8(6) 8_665 2_664 ?
O5 Zn2 N2 103.8(6) . 2_664 ?
O5' Zn2 N2 166.5(6) 8_665 2_664 ?
O5' Zn2 N2 77.3(6) . 2_664 ?
N2 Zn2 N2 93.0(5) 7_556 2_664 ?
O5 Zn2 O4 90.4(3) 8_665 2_664 ?
O5 Zn2 O4 99.4(3) . 2_664 ?
O5' Zn2 O4 87.6(3) 8_665 2_664 ?
O5' Zn2 O4 98.5(3) . 2_664 ?
N2 Zn2 O4 89.44(19) 7_556 2_664 ?
N2 Zn2 O4 82.80(18) 2_664 2_664 ?
O5 Zn2 O4 99.4(3) 8_665 7_556 ?
O5 Zn2 O4 90.4(3) . 7_556 ?
O5' Zn2 O4 98.5(3) 8_665 7_556 ?
O5' Zn2 O4 87.6(3) . 7_556 ?
N2 Zn2 O4 82.80(18) 7_556 7_556 ?
N2 Zn2 O4 89.44(19) 2_664 7_556 ?
O4 Zn2 O4 168.7(2) 2_664 7_556 ?
O6 Zn3 O6 100.2(3) 7_556 . ?
O6 Zn3 O4 106.50(18) 7_556 7_556 ?
O6 Zn3 O4 101.47(17) . 7_556 ?
O6 Zn3 O4 101.47(17) 7_556 . ?
O6 Zn3 O4 106.50(18) . . ?
O4 Zn3 O4 135.78(19) 7_556 . ?
O6 Zn3 O3 99.4(8) 7_556 7_556 ?
O6 Zn3 O3 154.6(8) . 7_556 ?
O4 Zn3 O3 57.2(6) 7_556 7_556 ?
O4 Zn3 O3 85.1(6) . 7_556 ?
O6 Zn3 O3 154.6(8) 7_556 . ?
O6 Zn3 O3 99.4(8) . . ?
O4 Zn3 O3 85.1(6) 7_556 . ?
O4 Zn3 O3 57.2(6) . . ?
O3 Zn3 O3 67.5(15) 7_556 . ?
O6 Zn3 C8 130.1(2) 7_556 . ?
O6 Zn3 C8 100.3(3) . . ?
O4 Zn3 C8 113.17(19) 7_556 . ?
O4 Zn3 C8 28.78(18) . . ?
O3 Zn3 C8 78.9(6) 7_556 . ?
O3 Zn3 C8 29.1(6) . . ?
O6 Zn3 C8 100.3(3) 7_556 7_556 ?
O6 Zn3 C8 130.1(2) . 7_556 ?
O4 Zn3 C8 28.78(18) 7_556 7_556 ?
O4 Zn3 C8 113.17(19) . 7_556 ?
O3 Zn3 C8 29.1(6) 7_556 7_556 ?
O3 Zn3 C8 78.9(6) . 7_556 ?
C8 Zn3 C8 100.2(4) . 7_556 ?
C1 O1 Zn1 149.4(5) . . ?
C1 O2 Zn1 130.2(4) . 4_565 ?
C8 O4 Zn3 99.9(4) . . ?
C8 O4 Zn2 135.9(4) . 2_665 ?
Zn3 O4 Zn2 123.51(17) . 2_665 ?
C9 O6 Zn3 130.4(4) . . ?
C16 O7 Zn1 85.7(4) . 5_645 ?
C16 O8 Zn1 138.5(4) . 7_546 ?
C16 O8 Zn1 96.2(3) . 5_645 ?
Zn1 O8 Zn1 125.20(17) 7_546 5_645 ?
C7 N1 S1 108.4(6) . . ?
C7 N1 S1' 105.2(8) . . ?
C6 N2 S1 108.8(4) . . ?
C6 N2 S1' 104.0(7) . . ?
C6 N2 Zn2 130.4(5) . 2_665 ?
S1 N2 Zn2 119.6(3) . 2_665 ?
S1' N2 Zn2 121.6(4) . 2_665 ?
C15 N3 S2 107.5(5) . . ?
C15 N3 S2' 101.1(10) . . ?
C14 N4 S2 109.5(4) . . ?
C14 N4 S2' 105.4(8) . . ?
C14 N4 Zn1 127.8(4) . 7_546 ?
S2 N4 Zn1 122.6(3) . 7_546 ?
S2' N4 Zn1 120.2(6) . 7_546 ?
O2 C1 O1 124.5(6) . . ?
O2 C1 C2 120.8(6) . . ?
O1 C1 C2 114.7(6) . . ?
C3 C2 C7 117.1(7) . . ?
C3 C2 C1 117.8(7) . . ?
C7 C2 C1 123.5(7) . . ?
C2 C3 C4 121.7(9) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 123.0(9) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 114.6(7) . . ?
C4 C5 C8 120.7(8) . . ?
C6 C5 C8 124.7(6) . . ?
N2 C6 C5 125.7(6) . . ?
N2 C6 C7 111.7(6) . . ?
C5 C6 C7 122.6(6) . . ?
N1 C7 C2 127.7(6) . . ?
N1 C7 C6 112.6(6) . . ?
C2 C7 C6 119.6(6) . . ?
O3' C8 O4 121.3(11) . . ?
O4 C8 O3 116.6(11) . . ?
O3' C8 C5 116.8(11) . . ?
O4 C8 C5 119.9(6) . . ?
O3 C8 C5 121.1(12) . . ?
O3' C8 Zn3 71.8(9) . . ?
O4 C8 Zn3 51.3(3) . . ?
O3 C8 Zn3 67.1(11) . . ?
C5 C8 Zn3 171.2(5) . . ?
O6 C9 O5' 122.8(8) . . ?
O6 C9 O5 122.4(8) . . ?
O6 C9 C10 121.6(6) . . ?
O5' C9 C10 112.4(7) . . ?
O5 C9 C10 110.9(7) . . ?
C11 C10 C15 117.0(7) . . ?
C11 C10 C9 118.6(7) . . ?
C15 C10 C9 123.7(7) . . ?
C10 C11 C12 121.4(7) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 122.7(7) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C14 117.0(6) . . ?
C12 C13 C16 120.0(6) . . ?
C14 C13 C16 123.0(6) . . ?
N4 C14 C13 127.8(6) . . ?
N4 C14 C15 110.8(6) . . ?
C13 C14 C15 121.3(6) . . ?
N3 C15 C10 126.3(6) . . ?
N3 C15 C14 113.7(6) . . ?
C10 C15 C14 120.0(6) . . ?
O7 C16 O8 121.0(6) . . ?
O7 C16 C13 120.9(6) . . ?
O8 C16 C13 118.1(6) . . ?
O7 C16 Zn1 67.0(4) . 5_645 ?
O8 C16 Zn1 54.0(3) . 5_645 ?
C13 C16 Zn1 172.1(5) . 5_645 ?
N2 S1 N1 96.9(4) . . ?
N4 S2 N3 98.2(3) . . ?
C8 O3 Zn3 83.8(12) . . ?
C9 O5 Zn2 134.3(10) . . ?
N1 S1' N2 88.8(6) . . ?
N4 S2' N3 89.5(8) . . ?
C9 O5' Zn2 136.6(10) . . ?

_refine_diff_density_max         0.591
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_SQ
_database_code_depnum_ccdc_archive 'CCDC 1524729'
_audit_update_record             
;
2017-08-19 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_1_SQ                
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The solvent molecules were squeezed out from the structure, and the chemical fomular indicated the true chemical components, confirmed by elemental analyses, TGA, 13C SSNMR analysis.
;
_vrf_PLAT430_1_SQ                
;
PROBLEM: Short Inter D...A Contact  S1'    ..  N3      ..       2.81 Ang.  
RESPONSE: Because of the short distance allows the electronic delocalization of two BTD rings to increase, it facilitates photo-Induced electron transfer.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20.50 H14 N5.50 O9.50 S2 Zn2'
_chemical_formula_weight         684.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   19.3938(1)
_cell_length_b                   19.3938(1)
_cell_length_c                   14.1496(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5321.94(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    119.99(10)
_cell_measurement_reflns_used    7092
_cell_measurement_theta_min      3.8470
_cell_measurement_theta_max      72.8760

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_F_000             2748
_exptl_transmission_factor_min   0.542
_exptl_transmission_factor_max   0.654
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.241
_shelx_estimated_absorpt_T_min   0.394
_shelx_estimated_absorpt_T_max   0.676
_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      119.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11489
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.223
_diffrn_reflns_theta_max         73.196
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5144
_reflns_number_gt                4905
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+2.2416P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5144
_refine_ls_number_parameters     328
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.133
_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 1.03626(2) 0.49317(2) 0.64236(3) 0.02178(12) Uani 1 1 d . . . . .
Zn2 Zn 0.46443(2) 0.53557(2) 0.2500 0.02328(15) Uani 1 2 d S T P . .
Zn3 Zn 0.49226(2) 0.49226(2) 0.5000 0.02312(15) Uani 1 2 d S T P A .
O1 O 0.93797(15) 0.4938(3) 0.6782(2) 0.0770(15) Uani 1 1 d . . . . .
O2 O 0.90326(15) 0.4694(2) 0.8209(2) 0.0608(11) Uani 1 1 d . . . . .
O4 O 0.56318(12) 0.47709(12) 0.60501(18) 0.0278(5) Uani 1 1 d . . . . .
O6 O 0.4871(2) 0.40356(13) 0.4295(2) 0.0464(8) Uani 1 1 d . . . . .
O7 O 0.4578(3) 0.11579(17) 0.0868(2) 0.0670(12) Uani 1 1 d . . . . .
O8 O 0.47211(12) 0.06289(12) 0.22108(16) 0.0248(5) Uani 1 1 d . . . . .
N1 N 0.7569(2) 0.4669(4) 0.8445(3) 0.0812(19) Uani 1 1 d . U . . .
N2 N 0.64292(17) 0.4649(3) 0.7692(2) 0.0636(14) Uani 1 1 d . . . . .
N3 N 0.5058(3) 0.25856(18) 0.4526(3) 0.0783(19) Uani 1 1 d . . . . .
N4 N 0.4989(2) 0.14398(17) 0.3785(3) 0.0492(10) Uani 1 1 d . . . . .
C1 C 0.89312(19) 0.4813(2) 0.7367(3) 0.0388(10) Uani 1 1 d . . . . .
C2 C 0.8211(2) 0.4800(3) 0.6977(3) 0.0545(14) Uani 1 1 d . . . . .
C3 C 0.8127(3) 0.4831(5) 0.6029(4) 0.089(2) Uani 1 1 d . U . . .
H3 H 0.8516 0.4865 0.5648 0.107 Uiso 1 1 calc R U . . .
C4 C 0.7459(3) 0.4815(5) 0.5588(4) 0.092(3) Uani 1 1 d . U . . .
H4 H 0.7436 0.4807 0.4931 0.110 Uiso 1 1 calc R U . . .
C5 C 0.6856(2) 0.4809(4) 0.6092(4) 0.0682(19) Uani 1 1 d . . . . .
C6 C 0.69352(19) 0.4735(2) 0.7077(3) 0.0358(9) Uani 1 1 d . . . . .
C7 C 0.76095(19) 0.4719(2) 0.7523(3) 0.0384(9) Uani 1 1 d . . . . .
C8 C 0.6183(2) 0.4850(3) 0.5587(3) 0.0534(14) Uani 1 1 d . . . . .
C9 C 0.4761(3) 0.3935(2) 0.3456(3) 0.0418(11) Uani 1 1 d . . . . .
C10 C 0.4731(3) 0.3210(2) 0.3084(3) 0.0487(12) Uani 1 1 d . . . . .
C11 C 0.4515(3) 0.3116(2) 0.2161(3) 0.0579(15) Uani 1 1 d . . . . .
H11 H 0.4398 0.3501 0.1803 0.069 Uiso 1 1 calc R U . . .
C12 C 0.4465(3) 0.2457(2) 0.1745(3) 0.0572(15) Uani 1 1 d . . . . .
H12 H 0.4297 0.2419 0.1132 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4658(3) 0.1866(2) 0.2221(3) 0.0437(11) Uani 1 1 d . . . . .
C14 C 0.4840(2) 0.19435(19) 0.3183(3) 0.0352(9) Uani 1 1 d . . . . .
C15 C 0.4879(3) 0.2612(2) 0.3612(3) 0.0422(10) Uani 1 1 d . . . . .
C16 C 0.4648(3) 0.1190(2) 0.1724(3) 0.0400(10) Uani 1 1 d . . . . .
S1 S 0.6820(2) 0.4283(6) 0.8673(4) 0.077(2) Uani 0.419(10) 1 d . U P A 1
S2 S 0.5272(3) 0.1796(3) 0.4743(5) 0.0542(13) Uani 0.581(10) 1 d . . P A 1
O3 O 0.6161(5) 0.5130(7) 0.4814(8) 0.071(3) Uani 0.581(10) 1 d . U P A 1
O5 O 0.4879(5) 0.4392(3) 0.2783(4) 0.048(2) Uani 0.581(10) 1 d . . P A 1
S1' S 0.67505(11) 0.4761(4) 0.87244(19) 0.0561(14) Uani 0.581(10) 1 d . . P A 2
S2' S 0.4970(6) 0.1769(5) 0.4863(6) 0.068(3) Uani 0.419(10) 1 d . . P A 2
O3' O 0.6181(6) 0.4814(5) 0.4663(8) 0.031(2) Uani 0.419(10) 1 d . . P A 2
O5' O 0.4412(4) 0.4367(3) 0.2988(5) 0.0225(17) Uani 0.419(10) 1 d . . 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 O1 1.972(3) . ?
Zn1 O2 2.019(3) 3_644 ?
Zn1 O8 2.041(2) 7_656 ?
Zn1 O8 2.105(2) 5_655 ?
Zn1 N4 2.113(3) 7_656 ?
Zn1 O7 2.399(3) 5_655 ?
Zn2 O5 1.964(5) . ?
Zn2 O5 1.964(5) 8_665 ?
Zn2 O5' 2.087(6) 8_665 ?
Zn2 O5' 2.087(6) . ?
Zn2 N2 2.100(3) 7_556 ?
Zn2 N2 2.100(3) 2_664 ?
Zn2 O4 2.134(3) 2_664 ?
Zn2 O4 2.134(3) 7_556 ?
Zn3 O6 1.991(3) . ?
Zn3 O6 1.991(3) 7_556 ?
Zn3 O4 2.046(2) 7_556 ?
Zn3 O4 2.046(2) . ?
Zn3 O3 2.449(10) . ?
Zn3 O3 2.449(10) 7_556 ?
Zn3 C8 2.586(4) 7_556 ?
Zn3 C8 2.586(4) . ?
O1 C1 1.225(5) . ?
O2 C1 1.230(5) . ?
O2 Zn1 2.019(3) 4_565 ?
O4 C8 1.264(5) . ?
O4 Zn2 2.134(3) 2_665 ?
O6 C9 1.221(5) . ?
O7 C16 1.221(5) . ?
O7 Zn1 2.399(3) 5_645 ?
O8 C16 1.296(5) . ?
O8 Zn1 2.041(2) 7_546 ?
O8 Zn1 2.105(2) 5_645 ?
N1 C7 1.310(6) . ?
N1 S1' 1.646(5) . ?
N1 S1 1.667(6) . ?
N2 C6 1.322(5) . ?
N2 S1' 1.603(4) . ?
N2 S1 1.734(7) . ?
N2 Zn2 2.100(3) 2_665 ?
N3 C15 1.341(5) . ?
N3 S2 1.616(8) . ?
N3 S2' 1.663(10) . ?
N4 C14 1.328(5) . ?
N4 S2 1.617(8) . ?
N4 S2' 1.654(10) . ?
N4 Zn1 2.113(3) 7_546 ?
C1 C2 1.503(5) . ?
C2 C3 1.352(7) . ?
C2 C7 1.408(6) . ?
C3 C4 1.438(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(6) . ?
C5 C8 1.490(6) . ?
C6 C7 1.453(5) . ?
C8 O3 1.221(11) . ?
C8 O3' 1.309(13) . ?
C9 O5' 1.265(8) . ?
C9 O5 1.321(7) . ?
C9 C10 1.502(5) . ?
C10 C11 1.383(6) . ?
C10 C15 1.410(6) . ?
C11 C12 1.412(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.414(6) . ?
C13 C16 1.487(5) . ?
C14 C15 1.433(5) . ?

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
O1 Zn1 O2 94.7(2) . 3_644 ?
O1 Zn1 O8 90.15(11) . 7_656 ?
O2 Zn1 O8 108.37(11) 3_644 7_656 ?
O1 Zn1 O8 96.73(13) . 5_655 ?
O2 Zn1 O8 99.71(11) 3_644 5_655 ?
O8 Zn1 O8 150.43(9) 7_656 5_655 ?
O1 Zn1 N4 172.36(17) . 7_656 ?
O2 Zn1 N4 91.68(19) 3_644 7_656 ?
O8 Zn1 N4 83.84(12) 7_656 7_656 ?
O8 Zn1 N4 86.32(12) 5_655 7_656 ?
O1 Zn1 O7 90.51(19) . 5_655 ?
O2 Zn1 O7 156.99(11) 3_644 5_655 ?
O8 Zn1 O7 93.99(10) 7_656 5_655 ?
O8 Zn1 O7 57.37(9) 5_655 5_655 ?
N4 Zn1 O7 85.23(18) 7_656 5_655 ?
O5 Zn2 O5 66.5(6) . 8_665 ?
O5' Zn2 O5' 120.4(4) 8_665 . ?
O5 Zn2 N2 165.6(3) . 7_556 ?
O5 Zn2 N2 101.5(3) 8_665 7_556 ?
O5' Zn2 N2 74.9(3) 8_665 7_556 ?
O5' Zn2 N2 162.7(3) . 7_556 ?
O5 Zn2 N2 101.5(3) . 2_664 ?
O5 Zn2 N2 165.6(3) 8_665 2_664 ?
O5' Zn2 N2 162.7(3) 8_665 2_664 ?
O5' Zn2 N2 74.9(3) . 2_664 ?
N2 Zn2 N2 91.4(3) 7_556 2_664 ?
O5 Zn2 O4 98.31(17) . 2_664 ?
O5 Zn2 O4 90.93(16) 8_665 2_664 ?
O5' Zn2 O4 86.41(18) 8_665 2_664 ?
O5' Zn2 O4 99.10(18) . 2_664 ?
N2 Zn2 O4 89.48(12) 7_556 2_664 ?
N2 Zn2 O4 82.81(12) 2_664 2_664 ?
O5 Zn2 O4 90.92(16) . 7_556 ?
O5 Zn2 O4 98.31(17) 8_665 7_556 ?
O5' Zn2 O4 99.10(18) 8_665 7_556 ?
O5' Zn2 O4 86.41(18) . 7_556 ?
N2 Zn2 O4 82.81(12) 7_556 7_556 ?
N2 Zn2 O4 89.48(12) 2_664 7_556 ?
O4 Zn2 O4 168.97(13) 2_664 7_556 ?
O6 Zn3 O6 99.4(2) . 7_556 ?
O6 Zn3 O4 102.09(11) . 7_556 ?
O6 Zn3 O4 105.89(12) 7_556 7_556 ?
O6 Zn3 O4 105.89(12) . . ?
O6 Zn3 O4 102.09(11) 7_556 . ?
O4 Zn3 O4 136.12(14) 7_556 . ?
O6 Zn3 O3 97.9(3) . . ?
O6 Zn3 O3 155.4(3) 7_556 . ?
O4 Zn3 O3 87.3(3) 7_556 . ?
O4 Zn3 O3 56.1(3) . . ?
O6 Zn3 O3 155.4(3) . 7_556 ?
O6 Zn3 O3 97.9(3) 7_556 7_556 ?
O4 Zn3 O3 56.1(3) 7_556 7_556 ?
O4 Zn3 O3 87.3(3) . 7_556 ?
O3 Zn3 O3 71.9(6) . 7_556 ?
O6 Zn3 C8 130.77(13) . 7_556 ?
O6 Zn3 C8 99.30(19) 7_556 7_556 ?
O4 Zn3 C8 28.76(12) 7_556 7_556 ?
O4 Zn3 C8 113.95(13) . 7_556 ?
O3 Zn3 C8 82.2(3) . 7_556 ?
O3 Zn3 C8 27.9(3) 7_556 7_556 ?
O6 Zn3 C8 99.30(19) . . ?
O6 Zn3 C8 130.77(13) 7_556 . ?
O4 Zn3 C8 113.95(13) 7_556 . ?
O4 Zn3 C8 28.76(12) . . ?
O3 Zn3 C8 27.9(3) . . ?
O3 Zn3 C8 82.2(3) 7_556 . ?
C8 Zn3 C8 101.9(3) 7_556 . ?
C1 O1 Zn1 149.2(3) . . ?
C1 O2 Zn1 129.3(3) . 4_565 ?
C8 O4 Zn3 100.1(2) . . ?
C8 O4 Zn2 136.4(3) . 2_665 ?
Zn3 O4 Zn2 123.08(11) . 2_665 ?
C9 O6 Zn3 129.3(3) . . ?
C16 O7 Zn1 85.6(3) . 5_645 ?
C16 O8 Zn1 137.5(2) . 7_546 ?
C16 O8 Zn1 97.2(2) . 5_645 ?
Zn1 O8 Zn1 125.08(11) 7_546 5_645 ?
C7 N1 S1' 106.8(3) . . ?
C7 N1 S1 106.1(4) . . ?
C6 N2 S1' 107.1(3) . . ?
C6 N2 S1 104.7(3) . . ?
C6 N2 Zn2 130.7(3) . 2_665 ?
S1' N2 Zn2 120.2(2) . 2_665 ?
S1 N2 Zn2 122.4(2) . 2_665 ?
C15 N3 S2 106.6(4) . . ?
C15 N3 S2' 106.6(4) . . ?
C14 N4 S2 107.3(4) . . ?
C14 N4 S2' 107.6(4) . . ?
C14 N4 Zn1 128.8(3) . 7_546 ?
S2 N4 Zn1 123.8(3) . 7_546 ?
S2' N4 Zn1 120.6(4) . 7_546 ?
O1 C1 O2 125.3(4) . . ?
O1 C1 C2 114.6(4) . . ?
O2 C1 C2 120.1(4) . . ?
C3 C2 C7 116.8(4) . . ?
C3 C2 C1 118.4(4) . . ?
C7 C2 C1 124.8(4) . . ?
C2 C3 C4 122.6(5) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 122.9(5) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 115.0(4) . . ?
C4 C5 C8 119.9(5) . . ?
C6 C5 C8 125.1(4) . . ?
N2 C6 C5 125.7(4) . . ?
N2 C6 C7 112.3(3) . . ?
C5 C6 C7 122.0(4) . . ?
N1 C7 C2 127.2(4) . . ?
N1 C7 C6 112.4(4) . . ?
C2 C7 C6 120.3(4) . . ?
O3 C8 O4 119.2(6) . . ?
O4 C8 O3' 120.6(7) . . ?
O3 C8 C5 119.0(6) . . ?
O4 C8 C5 119.1(4) . . ?
O3' C8 C5 118.6(7) . . ?
O3 C8 Zn3 69.8(5) . . ?
O4 C8 Zn3 51.16(19) . . ?
O3' C8 Zn3 71.3(6) . . ?
C5 C8 Zn3 170.1(4) . . ?
O6 C9 O5' 119.7(5) . . ?
O6 C9 O5 124.3(4) . . ?
O6 C9 C10 119.8(4) . . ?
O5' C9 C10 114.5(5) . . ?
O5 C9 C10 112.5(4) . . ?
C11 C10 C15 117.0(4) . . ?
C11 C10 C9 117.8(4) . . ?
C15 C10 C9 125.2(4) . . ?
C10 C11 C12 122.2(4) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 116.7(4) . . ?
C12 C13 C16 119.8(4) . . ?
C14 C13 C16 123.5(4) . . ?
N4 C14 C13 126.4(4) . . ?
N4 C14 C15 112.5(3) . . ?
C13 C14 C15 121.1(4) . . ?
N3 C15 C10 126.6(4) . . ?
N3 C15 C14 112.8(3) . . ?
C10 C15 C14 120.6(4) . . ?
O7 C16 O8 119.8(4) . . ?
O7 C16 C13 121.1(4) . . ?
O8 C16 C13 119.2(3) . . ?
N1 S1 N2 92.4(3) . . ?
N3 S2 N4 99.1(4) . . ?
C8 O3 Zn3 82.3(5) . . ?
C9 O5 Zn2 138.2(5) . . ?
N2 S1' N1 98.1(2) . . ?
N4 S2' N3 95.8(5) . . ?
C9 O5' Zn2 131.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 15.2(13) . . . . ?
Zn1 O1 C1 C2 -163.6(7) . . . . ?
Zn1 O2 C1 O1 -1.4(9) 4_565 . . . ?
Zn1 O2 C1 C2 177.3(4) 4_565 . . . ?
O1 C1 C2 C3 8.6(9) . . . . ?
O2 C1 C2 C3 -170.3(7) . . . . ?
O1 C1 C2 C7 -175.0(6) . . . . ?
O2 C1 C2 C7 6.1(9) . . . . ?
C7 C2 C3 C4 2.7(13) . . . . ?
C1 C2 C3 C4 179.4(7) . . . . ?
C2 C3 C4 C5 4.2(15) . . . . ?
C3 C4 C5 C6 -7.5(12) . . . . ?
C3 C4 C5 C8 175.0(8) . . . . ?
S1' N2 C6 C5 -167.5(6) . . . . ?
S1 N2 C6 C5 158.8(7) . . . . ?
Zn2 N2 C6 C5 -3.9(9) 2_665 . . . ?
S1' N2 C6 C7 14.8(6) . . . . ?
S1 N2 C6 C7 -18.8(7) . . . . ?
Zn2 N2 C6 C7 178.4(4) 2_665 . . . ?
C4 C5 C6 N2 -173.0(7) . . . . ?
C8 C5 C6 N2 4.3(10) . . . . ?
C4 C5 C6 C7 4.5(10) . . . . ?
C8 C5 C6 C7 -178.2(6) . . . . ?
S1' N1 C7 C2 167.4(6) . . . . ?
S1 N1 C7 C2 -158.2(7) . . . . ?
S1' N1 C7 C6 -8.1(7) . . . . ?
S1 N1 C7 C6 26.3(8) . . . . ?
C3 C2 C7 N1 179.3(7) . . . . ?
C1 C2 C7 N1 2.8(10) . . . . ?
C3 C2 C7 C6 -5.5(9) . . . . ?
C1 C2 C7 C6 178.0(5) . . . . ?
N2 C6 C7 N1 -4.3(7) . . . . ?
C5 C6 C7 N1 177.9(6) . . . . ?
N2 C6 C7 C2 179.8(5) . . . . ?
C5 C6 C7 C2 2.0(8) . . . . ?
Zn3 O4 C8 O3 16.7(10) . . . . ?
Zn2 O4 C8 O3 -155.9(8) 2_665 . . . ?
Zn3 O4 C8 O3' -17.4(8) . . . . ?
Zn2 O4 C8 O3' 170.0(5) 2_665 . . . ?
Zn3 O4 C8 C5 177.7(5) . . . . ?
Zn2 O4 C8 C5 5.1(9) 2_665 . . . ?
Zn2 O4 C8 Zn3 -172.6(5) 2_665 . . . ?
C4 C5 C8 O3 -26.4(13) . . . . ?
C6 C5 C8 O3 156.4(9) . . . . ?
C4 C5 C8 O4 172.6(7) . . . . ?
C6 C5 C8 O4 -4.6(10) . . . . ?
C4 C5 C8 O3' 7.4(11) . . . . ?
C6 C5 C8 O3' -169.8(7) . . . . ?
Zn3 O6 C9 O5' -27.3(8) . . . . ?
Zn3 O6 C9 O5 23.9(9) . . . . ?
Zn3 O6 C9 C10 -178.6(4) . . . . ?
O6 C9 C10 C11 171.4(6) . . . . ?
O5' C9 C10 C11 18.7(8) . . . . ?
O5 C9 C10 C11 -28.6(8) . . . . ?
O6 C9 C10 C15 -5.9(9) . . . . ?
O5' C9 C10 C15 -158.7(6) . . . . ?
O5 C9 C10 C15 154.1(7) . . . . ?
C15 C10 C11 C12 -2.2(10) . . . . ?
C9 C10 C11 C12 -179.8(6) . . . . ?
C10 C11 C12 C13 -2.9(10) . . . . ?
C11 C12 C13 C14 6.4(9) . . . . ?
C11 C12 C13 C16 -175.1(5) . . . . ?
S2 N4 C14 C13 171.7(5) . . . . ?
S2' N4 C14 C13 -165.7(6) . . . . ?
Zn1 N4 C14 C13 -5.6(8) 7_546 . . . ?
S2 N4 C14 C15 -8.4(6) . . . . ?
S2' N4 C14 C15 14.2(7) . . . . ?
Zn1 N4 C14 C15 174.3(4) 7_546 . . . ?
C12 C13 C14 N4 174.6(5) . . . . ?
C16 C13 C14 N4 -3.8(8) . . . . ?
C12 C13 C14 C15 -5.3(8) . . . . ?
C16 C13 C14 C15 176.4(5) . . . . ?
S2 N3 C15 C10 -172.3(5) . . . . ?
S2' N3 C15 C10 165.3(7) . . . . ?
S2 N3 C15 C14 8.2(7) . . . . ?
S2' N3 C15 C14 -14.1(8) . . . . ?
C11 C10 C15 N3 -176.2(6) . . . . ?
C9 C10 C15 N3 1.2(10) . . . . ?
C11 C10 C15 C14 3.2(8) . . . . ?
C9 C10 C15 C14 -179.4(5) . . . . ?
N4 C14 C15 N3 0.1(7) . . . . ?
C13 C14 C15 N3 180.0(5) . . . . ?
N4 C14 C15 C10 -179.4(5) . . . . ?
C13 C14 C15 C10 0.5(8) . . . . ?
Zn1 O7 C16 O8 1.3(5) 5_645 . . . ?
Zn1 O7 C16 C13 -179.3(5) 5_645 . . . ?
Zn1 O8 C16 O7 173.6(4) 7_546 . . . ?
Zn1 O8 C16 O7 -1.5(6) 5_645 . . . ?
Zn1 O8 C16 C13 -5.9(7) 7_546 . . . ?
Zn1 O8 C16 C13 179.1(4) 5_645 . . . ?
C12 C13 C16 O7 11.6(9) . . . . ?
C14 C13 C16 O7 -170.1(6) . . . . ?
C12 C13 C16 O8 -169.0(5) . . . . ?
C14 C13 C16 O8 9.4(8) . . . . ?
C7 N1 S1 N2 -32.2(8) . . . . ?
C6 N2 S1 N1 29.4(7) . . . . ?
Zn2 N2 S1 N1 -166.0(4) 2_665 . . . ?
C15 N3 S2 N4 -11.8(6) . . . . ?
C14 N4 S2 N3 12.0(6) . . . . ?
Zn1 N4 S2 N3 -170.5(4) 7_546 . . . ?
O4 C8 O3 Zn3 -13.8(8) . . . . ?
C5 C8 O3 Zn3 -174.8(6) . . . . ?
O6 C9 O5 Zn2 -52.7(12) . . . . ?
C10 C9 O5 Zn2 148.4(7) . . . . ?
C6 N2 S1' N1 -17.5(6) . . . . ?
Zn2 N2 S1' N1 176.9(4) 2_665 . . . ?
C7 N1 S1' N2 15.1(7) . . . . ?
C14 N4 S2' N3 -19.7(7) . . . . ?
Zn1 N4 S2' N3 178.2(4) 7_546 . . . ?
C15 N3 S2' N4 19.6(8) . . . . ?
O6 C9 O5' Zn2 72.7(9) . . . . ?
C10 C9 O5' Zn2 -134.5(5) . . . . ?

_refine_diff_density_max         0.465
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_test_sq
_database_code_depnum_ccdc_archive 'CCDC 1524730'
_audit_update_record             
;
2017-08-19 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_test_sq             
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The solvent molecules were squeezed out from the structure, and the chemical fomular indicated the true chemical components, confirmed by elemental analyses, TGA, 13C SSNMR analysis.
;
_vrf_PLAT430_test_sq             
;
PROBLEM: Short Inter D...A Contact  S1B    ..  N3      ..       2.80 Ang.  
RESPONSE: Because of the short distance allows the electronic delocalization of two BTD rings to increase, it facilitates photo-Induced electron transfer.
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20.50 H14 N5.50 O9.50 S2 Zn2'
_chemical_formula_weight         684.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   19.3596(14)
_cell_length_b                   19.3596(14)
_cell_length_c                   14.1336(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5297.19(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7414
_cell_measurement_theta_min      3.8650
_cell_measurement_theta_max      72.8160

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_F_000             2748
_exptl_transmission_factor_min   0.540
_exptl_transmission_factor_max   0.653
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.261
_shelx_estimated_absorpt_T_min   0.393
_shelx_estimated_absorpt_T_max   0.675
_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      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13248
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.228
_diffrn_reflns_theta_max         73.045
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5093
_reflns_number_gt                4750
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+1.4015P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5093
_refine_ls_number_parameters     331
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.170
_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 1.03637(3) 0.49259(3) 0.64206(3) 0.03020(14) Uani 1 1 d . . . . .
Zn2 Zn 0.46445(3) 0.53555(3) 0.2500 0.03094(18) Uani 1 2 d S T P . .
Zn3 Zn 0.49187(3) 0.49187(3) 0.5000 0.03102(18) Uani 1 2 d S T P C .
O1 O 0.93783(18) 0.4954(3) 0.6783(3) 0.0892(18) Uani 1 1 d . U . . .
O2 O 0.90275(17) 0.4717(3) 0.8204(3) 0.0726(14) Uani 1 1 d . . . . .
O4 O 0.56277(14) 0.47706(15) 0.6049(2) 0.0358(6) Uani 1 1 d . . . . .
O6 O 0.4864(2) 0.40353(16) 0.4290(2) 0.0573(10) Uani 1 1 d . . . . .
O7 O 0.4554(3) 0.1152(2) 0.0873(2) 0.0875(17) Uani 1 1 d . . . . .
O8 O 0.47141(15) 0.06270(14) 0.22093(18) 0.0338(6) Uani 1 1 d . . . . .
N1 N 0.7563(3) 0.4681(5) 0.8440(3) 0.109(3) Uani 1 1 d . U . . .
N2 N 0.6432(2) 0.4667(4) 0.7690(3) 0.0713(17) Uani 1 1 d . . . . .
N3 N 0.5061(5) 0.2591(2) 0.4521(3) 0.105(3) Uani 1 1 d . . . . .
N4 N 0.4963(3) 0.1440(2) 0.3791(3) 0.0661(15) Uani 1 1 d . . . . .
C1 C 0.8931(2) 0.4833(3) 0.7366(4) 0.0498(12) Uani 1 1 d . . . . .
C2 C 0.8217(3) 0.4837(4) 0.6972(4) 0.073(2) Uani 1 1 d . . . . .
C3 C 0.8126(3) 0.4864(6) 0.6026(4) 0.117(3) Uani 1 1 d . U . . .
H3 H 0.8521 0.4903 0.5631 0.140 Uiso 1 1 calc R U . . .
C4 C 0.7451(3) 0.4837(6) 0.5590(5) 0.114(3) Uani 1 1 d . U . . .
H4 H 0.7426 0.4835 0.4919 0.137 Uiso 1 1 calc R U . . .
C5 C 0.6854(3) 0.4815(5) 0.6082(4) 0.079(2) Uani 1 1 d . . . . .
C6 C 0.6933(2) 0.4741(3) 0.7074(3) 0.0439(11) Uani 1 1 d . . . . .
C7 C 0.7604(2) 0.4735(3) 0.7515(3) 0.0550(14) Uani 1 1 d . . . . .
C8 C 0.6179(3) 0.4860(4) 0.5589(4) 0.0615(17) Uani 1 1 d . . . . .
C9 C 0.4764(3) 0.3935(3) 0.3454(4) 0.0551(14) Uani 1 1 d . . . . .
C10 C 0.4742(4) 0.3210(3) 0.3073(4) 0.071(2) Uani 1 1 d . . . . .
C11 C 0.4499(4) 0.3118(3) 0.2156(4) 0.078(2) Uani 1 1 d . . . . .
H11 H 0.4364 0.3509 0.1796 0.094 Uiso 1 1 calc R U . . .
C12 C 0.4449(4) 0.2452(3) 0.1749(4) 0.0693(19) Uani 1 1 d . . . . .
H12 H 0.4278 0.2412 0.1121 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4636(4) 0.1862(3) 0.2220(3) 0.0562(14) Uani 1 1 d . . . . .
C14 C 0.4825(3) 0.1942(2) 0.3183(3) 0.0446(11) Uani 1 1 d . . . . .
C15 C 0.4872(4) 0.2612(2) 0.3613(3) 0.0549(14) Uani 1 1 d . . . . .
C16 C 0.4630(3) 0.1182(3) 0.1726(3) 0.0513(13) Uani 1 1 d . . . . .
S1 S 0.67515(13) 0.4732(8) 0.87347(18) 0.099(4) Uani 0.725(19) 1 d . . P A 1
S2 S 0.5257(9) 0.1777(6) 0.4731(10) 0.085(4) Uani 0.45(5) 1 d . . P B 1
O3 O 0.6139(10) 0.526(3) 0.493(2) 0.054(8) Uani 0.27(6) 1 d . . P C 1
O5 O 0.4912(7) 0.4407(4) 0.2778(5) 0.048(3) Uani 0.509(18) 1 d . . P D 1
S1' S 0.6840(5) 0.4215(11) 0.8640(8) 0.066(4) Uani 0.275(19) 1 d . . P A 2
S2' S 0.5025(18) 0.1788(5) 0.4848(9) 0.131(5) Uani 0.55(5) 1 d . . P B 2
O3' O 0.6174(4) 0.4899(17) 0.4680(13) 0.068(6) Uani 0.73(6) 1 d . . P C 2
O5' O 0.4430(7) 0.4362(3) 0.2977(6) 0.045(3) Uani 0.491(18) 1 d . . P D 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 O1 1.976(4) . ?
Zn1 O2 2.019(4) 3_644 ?
Zn1 O8 2.044(3) 7_656 ?
Zn1 O8 2.101(3) 5_655 ?
Zn1 N4 2.107(4) 7_656 ?
Zn1 O7 2.396(4) 5_655 ?
Zn1 C16 2.597(5) 5_655 ?
Zn2 O5 1.948(6) 8_665 ?
Zn2 O5 1.948(6) . ?
Zn2 O5' 2.079(7) 8_665 ?
Zn2 O5' 2.079(7) . ?
Zn2 N2 2.101(4) 7_556 ?
Zn2 N2 2.101(4) 2_664 ?
Zn2 O4 2.132(3) 2_664 ?
Zn2 O4 2.132(3) 7_556 ?
Zn3 O6 1.986(3) 7_556 ?
Zn3 O6 1.986(3) . ?
Zn3 O4 2.040(3) . ?
Zn3 O4 2.040(3) 7_556 ?
Zn3 O3 2.456(18) 7_556 ?
Zn3 O3 2.456(18) . ?
Zn3 O3' 2.473(9) 7_556 ?
Zn3 O3' 2.473(9) . ?
Zn3 C8 2.580(5) 7_556 ?
Zn3 C8 2.580(5) . ?
O1 C1 1.218(5) . ?
O2 C1 1.220(6) . ?
O2 Zn1 2.019(4) 4_565 ?
O4 C8 1.261(6) . ?
O4 Zn2 2.132(3) 2_665 ?
O6 C9 1.213(6) . ?
O7 C16 1.215(6) . ?
O7 Zn1 2.396(4) 5_645 ?
O8 C16 1.283(6) . ?
O8 Zn1 2.044(3) 7_546 ?
O8 Zn1 2.101(3) 5_645 ?
N1 C7 1.314(7) . ?
N1 S1 1.628(6) . ?
N1 S1' 1.689(10) . ?
N2 C6 1.311(6) . ?
N2 S1 1.606(4) . ?
N2 S1' 1.786(9) . ?
N2 Zn2 2.101(4) 2_665 ?
N3 C15 1.334(6) . ?
N3 S2' 1.624(10) . ?
N3 S2 1.648(12) . ?
N4 C14 1.325(6) . ?
N4 S2 1.586(10) . ?
N4 S2' 1.642(12) . ?
N4 Zn1 2.106(4) 7_546 ?
C1 C2 1.490(7) . ?
C2 C3 1.350(8) . ?
C2 C7 1.427(7) . ?
C3 C4 1.445(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.349(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(7) . ?
C5 C8 1.484(7) . ?
C6 C7 1.442(6) . ?
C8 O3 1.22(3) . ?
C8 O3' 1.287(17) . ?
C9 O5' 1.249(9) . ?
C9 O5 1.352(10) . ?
C9 C10 1.502(7) . ?
C10 C11 1.390(8) . ?
C10 C15 1.410(7) . ?
C11 C12 1.416(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.418(7) . ?
C13 C16 1.491(7) . ?
C14 C15 1.436(6) . ?
C16 Zn1 2.597(5) 5_645 ?

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
O1 Zn1 O2 94.5(2) . 3_644 ?
O1 Zn1 O8 90.04(13) . 7_656 ?
O2 Zn1 O8 108.77(13) 3_644 7_656 ?
O1 Zn1 O8 96.32(15) . 5_655 ?
O2 Zn1 O8 99.78(12) 3_644 5_655 ?
O8 Zn1 O8 150.17(11) 7_656 5_655 ?
O1 Zn1 N4 172.3(2) . 7_656 ?
O2 Zn1 N4 92.0(2) 3_644 7_656 ?
O8 Zn1 N4 83.96(14) 7_656 7_656 ?
O8 Zn1 N4 86.62(15) 5_655 7_656 ?
O1 Zn1 O7 90.3(2) . 5_655 ?
O2 Zn1 O7 156.84(13) 3_644 5_655 ?
O8 Zn1 O7 93.83(12) 7_656 5_655 ?
O8 Zn1 O7 57.14(11) 5_655 5_655 ?
N4 Zn1 O7 85.3(2) 7_656 5_655 ?
O1 Zn1 C16 94.0(2) . 5_655 ?
O2 Zn1 C16 129.09(14) 3_644 5_655 ?
O8 Zn1 C16 121.32(13) 7_656 5_655 ?
O8 Zn1 C16 29.35(13) 5_655 5_655 ?
N4 Zn1 C16 85.1(2) 7_656 5_655 ?
O7 Zn1 C16 27.80(13) 5_655 5_655 ?
O5 Zn2 O5 62.6(8) 8_665 . ?
O5' Zn2 O5' 118.3(7) 8_665 . ?
O5 Zn2 N2 102.6(4) 8_665 7_556 ?
O5 Zn2 N2 162.8(4) . 7_556 ?
O5' Zn2 N2 75.0(4) 8_665 7_556 ?
O5' Zn2 N2 164.3(4) . 7_556 ?
O5 Zn2 N2 162.8(4) 8_665 2_664 ?
O5 Zn2 N2 102.6(4) . 2_664 ?
O5' Zn2 N2 164.3(4) 8_665 2_664 ?
O5' Zn2 N2 75.0(4) . 2_664 ?
N2 Zn2 N2 93.3(4) 7_556 2_664 ?
O5 Zn2 O4 90.5(2) 8_665 2_664 ?
O5 Zn2 O4 98.7(2) . 2_664 ?
O5' Zn2 O4 86.5(2) 8_665 2_664 ?
O5' Zn2 O4 99.0(2) . 2_664 ?
N2 Zn2 O4 89.74(14) 7_556 2_664 ?
N2 Zn2 O4 82.87(14) 2_664 2_664 ?
O5 Zn2 O4 98.7(2) 8_665 7_556 ?
O5 Zn2 O4 90.5(2) . 7_556 ?
O5' Zn2 O4 99.0(2) 8_665 7_556 ?
O5' Zn2 O4 86.5(2) . 7_556 ?
N2 Zn2 O4 82.87(14) 7_556 7_556 ?
N2 Zn2 O4 89.74(14) 2_664 7_556 ?
O4 Zn2 O4 169.24(17) 2_664 7_556 ?
O6 Zn3 O6 99.5(3) 7_556 . ?
O6 Zn3 O4 101.81(12) 7_556 . ?
O6 Zn3 O4 106.37(14) . . ?
O6 Zn3 O4 106.37(14) 7_556 7_556 ?
O6 Zn3 O4 101.81(12) . 7_556 ?
O4 Zn3 O4 135.79(16) . 7_556 ?
O6 Zn3 O3 105.2(15) 7_556 7_556 ?
O6 Zn3 O3 149.8(11) . 7_556 ?
O4 Zn3 O3 85.6(7) . 7_556 ?
O4 Zn3 O3 54.7(5) 7_556 7_556 ?
O6 Zn3 O3 149.8(11) 7_556 . ?
O6 Zn3 O3 105.2(15) . . ?
O4 Zn3 O3 54.7(5) . . ?
O4 Zn3 O3 85.6(7) 7_556 . ?
O3 Zn3 O3 59(3) 7_556 . ?
O6 Zn3 O3' 86.9(9) 7_556 7_556 ?
O6 Zn3 O3' 159.8(3) . 7_556 ?
O4 Zn3 O3' 90.9(3) . 7_556 ?
O4 Zn3 O3' 58.0(3) 7_556 7_556 ?
O6 Zn3 O3' 159.7(3) 7_556 . ?
O6 Zn3 O3' 86.9(9) . . ?
O4 Zn3 O3' 58.0(3) . . ?
O4 Zn3 O3' 90.9(3) 7_556 . ?
O3' Zn3 O3' 93.6(17) 7_556 . ?
O6 Zn3 C8 100.1(2) 7_556 7_556 ?
O6 Zn3 C8 130.45(15) . 7_556 ?
O4 Zn3 C8 113.39(15) . 7_556 ?
O4 Zn3 C8 28.76(14) 7_556 7_556 ?
O3 Zn3 C8 27.9(6) 7_556 7_556 ?
O3 Zn3 C8 76.9(12) . 7_556 ?
O3' Zn3 C8 29.4(4) 7_556 7_556 ?
O3' Zn3 C8 89.9(6) . 7_556 ?
O6 Zn3 C8 130.44(15) 7_556 . ?
O6 Zn3 C8 100.1(2) . . ?
O4 Zn3 C8 28.75(14) . . ?
O4 Zn3 C8 113.39(15) 7_556 . ?
O3 Zn3 C8 76.9(12) 7_556 . ?
O3 Zn3 C8 27.9(6) . . ?
O3' Zn3 C8 89.9(6) 7_556 . ?
O3' Zn3 C8 29.4(4) . . ?
C8 Zn3 C8 100.8(3) 7_556 . ?
C1 O1 Zn1 148.9(4) . . ?
C1 O2 Zn1 129.3(3) . 4_565 ?
C8 O4 Zn3 100.1(3) . . ?
C8 O4 Zn2 136.1(3) . 2_665 ?
Zn3 O4 Zn2 123.29(14) . 2_665 ?
C9 O6 Zn3 129.7(3) . . ?
C16 O7 Zn1 85.3(3) . 5_645 ?
C16 O8 Zn1 137.6(3) . 7_546 ?
C16 O8 Zn1 97.3(3) . 5_645 ?
Zn1 O8 Zn1 124.98(14) 7_546 5_645 ?
C7 N1 S1 107.9(4) . . ?
C7 N1 S1' 105.0(6) . . ?
C6 N2 S1 108.5(3) . . ?
C6 N2 S1' 103.0(5) . . ?
C6 N2 Zn2 130.6(3) . 2_665 ?
S1 N2 Zn2 120.1(2) . 2_665 ?
S1' N2 Zn2 121.7(3) . 2_665 ?
C15 N3 S2' 106.9(5) . . ?
C15 N3 S2 105.4(5) . . ?
C14 N4 S2 108.3(5) . . ?
C14 N4 S2' 107.7(5) . . ?
C14 N4 Zn1 128.8(3) . 7_546 ?
S2 N4 Zn1 122.6(5) . 7_546 ?
S2' N4 Zn1 122.5(4) . 7_546 ?
O1 C1 O2 125.7(4) . . ?
O1 C1 C2 113.9(5) . . ?
O2 C1 C2 120.4(4) . . ?
C3 C2 C7 115.5(5) . . ?
C3 C2 C1 119.5(5) . . ?
C7 C2 C1 124.7(5) . . ?
C2 C3 C4 122.6(6) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 123.8(6) . . ?
C5 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
C4 C5 C6 114.9(5) . . ?
C4 C5 C8 120.8(5) . . ?
C6 C5 C8 124.4(5) . . ?
N2 C6 C5 126.1(4) . . ?
N2 C6 C7 112.3(4) . . ?
C5 C6 C7 121.7(4) . . ?
N1 C7 C2 126.7(5) . . ?
N1 C7 C6 112.1(4) . . ?
C2 C7 C6 121.0(4) . . ?
O3 C8 O4 115.5(14) . . ?
O4 C8 O3' 121.1(6) . . ?
O3 C8 C5 117.0(11) . . ?
O4 C8 C5 119.7(5) . . ?
O3' C8 C5 118.5(6) . . ?
O3 C8 Zn3 70.4(9) . . ?
O4 C8 Zn3 51.1(2) . . ?
O3' C8 Zn3 70.7(4) . . ?
C5 C8 Zn3 170.8(4) . . ?
O6 C9 O5' 120.2(6) . . ?
O6 C9 O5 123.0(5) . . ?
O6 C9 C10 120.2(4) . . ?
O5' C9 C10 114.2(5) . . ?
O5 C9 C10 112.6(5) . . ?
C11 C10 C15 117.3(5) . . ?
C11 C10 C9 117.7(5) . . ?
C15 C10 C9 124.5(5) . . ?
C10 C11 C12 121.3(5) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 122.9(5) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C14 116.3(5) . . ?
C12 C13 C16 120.4(4) . . ?
C14 C13 C16 123.3(5) . . ?
N4 C14 C13 126.5(4) . . ?
N4 C14 C15 112.1(4) . . ?
C13 C14 C15 121.5(4) . . ?
N3 C15 C10 126.5(5) . . ?
N3 C15 C14 113.4(4) . . ?
C10 C15 C14 120.1(4) . . ?
O7 C16 O8 120.2(5) . . ?
O7 C16 C13 120.5(5) . . ?
O8 C16 C13 119.3(4) . . ?
O7 C16 Zn1 66.9(3) . 5_645 ?
O8 C16 Zn1 53.4(2) . 5_645 ?
C13 C16 Zn1 172.6(3) . 5_645 ?
N2 S1 N1 97.6(3) . . ?
N4 S2 N3 99.2(5) . . ?
C8 O3 Zn3 81.7(11) . . ?
C9 O5 Zn2 136.4(7) . . ?
N1 S1' N2 88.9(5) . . ?
N3 S2' N4 97.9(6) . . ?
C8 O3' Zn3 79.9(6) . . ?
C9 O5' Zn2 133.2(8) . . ?

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 O1 C1 O2 17.1(16) . . . . ?
Zn1 O1 C1 C2 -163.1(8) . . . . ?
Zn1 O2 C1 O1 -3.2(11) 4_565 . . . ?
Zn1 O2 C1 C2 177.0(5) 4_565 . . . ?
O1 C1 C2 C3 9.9(12) . . . . ?
O2 C1 C2 C3 -170.3(9) . . . . ?
O1 C1 C2 C7 -177.6(7) . . . . ?
O2 C1 C2 C7 2.2(12) . . . . ?
C7 C2 C3 C4 3.8(17) . . . . ?
C1 C2 C3 C4 177.0(9) . . . . ?
C2 C3 C4 C5 3.2(19) . . . . ?
C3 C4 C5 C6 -6.9(16) . . . . ?
C3 C4 C5 C8 173.7(10) . . . . ?
S1 N2 C6 C5 -170.5(8) . . . . ?
S1' N2 C6 C5 154.0(9) . . . . ?
Zn2 N2 C6 C5 -1.2(11) 2_665 . . . ?
S1 N2 C6 C7 9.9(9) . . . . ?
S1' N2 C6 C7 -25.6(9) . . . . ?
Zn2 N2 C6 C7 179.2(5) 2_665 . . . ?
C4 C5 C6 N2 -175.8(8) . . . . ?
C8 C5 C6 N2 3.6(13) . . . . ?
C4 C5 C6 C7 3.8(12) . . . . ?
C8 C5 C6 C7 -176.8(7) . . . . ?
S1 N1 C7 C2 168.3(8) . . . . ?
S1' N1 C7 C2 -154.3(10) . . . . ?
S1 N1 C7 C6 -6.6(10) . . . . ?
S1' N1 C7 C6 30.8(11) . . . . ?
C3 C2 C7 N1 178.9(10) . . . . ?
C1 C2 C7 N1 6.1(14) . . . . ?
C3 C2 C7 C6 -6.6(12) . . . . ?
C1 C2 C7 C6 -179.4(6) . . . . ?
N2 C6 C7 N1 -2.2(9) . . . . ?
C5 C6 C7 N1 178.2(8) . . . . ?
N2 C6 C7 C2 -177.4(7) . . . . ?
C5 C6 C7 C2 3.0(10) . . . . ?
Zn3 O4 C8 O3 31(3) . . . . ?
Zn2 O4 C8 O3 -141(3) 2_665 . . . ?
Zn3 O4 C8 O3' -10.5(19) . . . . ?
Zn2 O4 C8 O3' 177.9(18) 2_665 . . . ?
Zn3 O4 C8 C5 178.8(6) . . . . ?
Zn2 O4 C8 C5 7.2(11) 2_665 . . . ?
Zn2 O4 C8 Zn3 -171.6(6) 2_665 . . . ?
C4 C5 C8 O3 -39(4) . . . . ?
C6 C5 C8 O3 141(3) . . . . ?
C4 C5 C8 O4 173.1(8) . . . . ?
C6 C5 C8 O4 -6.3(12) . . . . ?
C4 C5 C8 O3' 2(2) . . . . ?
C6 C5 C8 O3' -177.3(19) . . . . ?
Zn3 O6 C9 O5' -27.1(11) . . . . ?
Zn3 O6 C9 O5 24.8(11) . . . . ?
Zn3 O6 C9 C10 -179.8(5) . . . . ?
O6 C9 C10 C11 168.1(8) . . . . ?
O5' C9 C10 C11 14.0(12) . . . . ?
O5 C9 C10 C11 -34.1(11) . . . . ?
O6 C9 C10 C15 -4.0(12) . . . . ?
O5' C9 C10 C15 -158.2(10) . . . . ?
O5 C9 C10 C15 153.8(9) . . . . ?
C15 C10 C11 C12 -6.1(13) . . . . ?
C9 C10 C11 C12 -178.8(7) . . . . ?
C10 C11 C12 C13 -0.3(13) . . . . ?
C11 C12 C13 C14 5.9(11) . . . . ?
C11 C12 C13 C16 -174.6(7) . . . . ?
S2 N4 C14 C13 171.5(10) . . . . ?
S2' N4 C14 C13 -170.7(14) . . . . ?
Zn1 N4 C14 C13 -2.1(10) 7_546 . . . ?
S2 N4 C14 C15 -9.7(11) . . . . ?
S2' N4 C14 C15 8.1(15) . . . . ?
Zn1 N4 C14 C15 176.8(5) 7_546 . . . ?
C12 C13 C14 N4 173.6(7) . . . . ?
C16 C13 C14 N4 -6.0(11) . . . . ?
C12 C13 C14 C15 -5.1(10) . . . . ?
C16 C13 C14 C15 175.3(6) . . . . ?
S2' N3 C15 C10 171.1(15) . . . . ?
S2 N3 C15 C10 -171.4(10) . . . . ?
S2' N3 C15 C14 -10.6(16) . . . . ?
S2 N3 C15 C14 6.9(11) . . . . ?
C11 C10 C15 N3 -175.2(9) . . . . ?
C9 C10 C15 N3 -3.0(14) . . . . ?
C11 C10 C15 C14 6.7(11) . . . . ?
C9 C10 C15 C14 178.8(7) . . . . ?
N4 C14 C15 N3 1.6(9) . . . . ?
C13 C14 C15 N3 -179.5(7) . . . . ?
N4 C14 C15 C10 180.0(7) . . . . ?
C13 C14 C15 C10 -1.1(10) . . . . ?
Zn1 O7 C16 O8 1.1(6) 5_645 . . . ?
Zn1 O7 C16 C13 -179.6(6) 5_645 . . . ?
Zn1 O8 C16 O7 174.7(5) 7_546 . . . ?
Zn1 O8 C16 O7 -1.2(7) 5_645 . . . ?
Zn1 O8 C16 C13 -4.6(9) 7_546 . . . ?
Zn1 O8 C16 C13 179.5(5) 5_645 . . . ?
Zn1 O8 C16 Zn1 175.9(5) 7_546 . . 5_645 ?
C12 C13 C16 O7 10.2(11) . . . . ?
C14 C13 C16 O7 -170.2(7) . . . . ?
C12 C13 C16 O8 -170.5(6) . . . . ?
C14 C13 C16 O8 9.1(10) . . . . ?
C6 N2 S1 N1 -12.3(10) . . . . ?
Zn2 N2 S1 N1 177.1(5) 2_665 . . . ?
C7 N1 S1 N2 11.0(11) . . . . ?
C14 N4 S2 N3 12.4(13) . . . . ?
Zn1 N4 S2 N3 -173.5(6) 7_546 . . . ?
C15 N3 S2 N4 -11.2(13) . . . . ?
O4 C8 O3 Zn3 -25(2) . . . . ?
C5 C8 O3 Zn3 -174.0(8) . . . . ?
O6 C9 O5 Zn2 -58.0(15) . . . . ?
C10 C9 O5 Zn2 145.0(8) . . . . ?
C7 N1 S1' N2 -38.6(11) . . . . ?
C6 N2 S1' N1 37.0(10) . . . . ?
Zn2 N2 S1' N1 -165.0(5) 2_665 . . . ?
C15 N3 S2' N4 13.6(19) . . . . ?
C14 N4 S2' N3 -12.8(19) . . . . ?
Zn1 N4 S2' N3 177.7(8) 7_546 . . . ?
O4 C8 O3' Zn3 8.7(16) . . . . ?
C5 C8 O3' Zn3 179.5(8) . . . . ?
O6 C9 O5' Zn2 70.6(14) . . . . ?
C10 C9 O5' Zn2 -135.2(8) . . . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.055



