# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2002

data_ZnOPTS

_database_code_CSD	191646

loop_
_publ_author_name
'Jesus Sanmartin'
'Manuel Bermejo'
'Matilde Fondo'
'Ana M. Garcia-Deibe'
'C. Lodeiro'
'Miguel Vasquez'

_publ_contact_author_name     	'Dr Jesus Sanmartin'  
_publ_contact_author_address 
;
Dpto. de Quimica Inorganica, Facultade de Quimica
Universidade de Santiago de Compostela
Santiago de Compostela
Galicia
E-15706
SPAIN
;

_publ_contact_author_email  QISUSO@USC.ES

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
'C31 H30 N4 O5 S2 Zn, H2 O'  
_chemical_formula_sum 
'C31 H32 N4 O6 S2 Zn' 
_chemical_formula_weight          686.10 

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' 

_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    P2(1)2(1)2(1) 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x+1/2, -y, z+1/2' 
'-x, y+1/2, -z+1/2' 
'x+1/2, -y+1/2, -z' 

_cell_length_a                    9.127(3) 
_cell_length_b                    16.830(3) 
_cell_length_c                    20.558(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3157.9(15) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        Block 
_exptl_crystal_colour             'Pale yellow' 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.50 
_exptl_crystal_size_min           0.40 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.443 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1424 
_exptl_absorpt_coefficient_mu     0.959 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.6455 
_exptl_absorpt_correction_T_max   0.7002 
_exptl_absorpt_process_details    'Sadabs' 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       298(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             21160 
_diffrn_reflns_av_R_equivalents   0.1065 
_diffrn_reflns_av_sigmaI/netI     0.1336 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -27 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.56 
_diffrn_reflns_theta_max          28.36 
_reflns_number_total              7757 
_reflns_number_gt                 4183 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.032(14) 
_refine_ls_number_reflns          7757 
_refine_ls_number_parameters      399 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1165 
_refine_ls_R_factor_gt            0.0545 
_refine_ls_wR_factor_ref          0.1208 
_refine_ls_wR_factor_gt           0.1046 
_refine_ls_goodness_of_fit_ref    0.874 
_refine_ls_restrained_S_all       0.874 
_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_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Zn1 Zn 0.49174(7) 0.46379(3) 0.83424(2) 0.04326(16) Uani 1 1 d . . . 
S1 S 0.78837(14) 0.50275(8) 0.88423(6) 0.0456(3) Uani 1 1 d . . . 
S2 S 0.41825(14) 0.57178(7) 0.72647(6) 0.0420(3) Uani 1 1 d . . . 
O1 O 0.8678(4) 0.4841(2) 0.94316(15) 0.0563(10) Uani 1 1 d . . . 
O2 O 0.7860(4) 0.44361(19) 0.83369(18) 0.0625(10) Uani 1 1 d . . . 
O3 O 0.2514(5) 0.2968(3) 0.9641(2) 0.0898(14) Uani 1 1 d . . . 
H3A H 0.1664 0.3020 0.9762 0.135 Uiso 1 1 calc R . . 
O4 O 0.5197(4) 0.61502(17) 0.68562(15) 0.0522(9) Uani 1 1 d . . . 
O5 O 0.3948(4) 0.60405(19) 0.79100(16) 0.0557(9) Uani 1 1 d . . . 
N1 N 0.6185(4) 0.5202(2) 0.89760(17) 0.0416(10) Uani 1 1 d . . . 
N2 N 0.3231(4) 0.4602(2) 0.8995(2) 0.0452(10) Uani 1 1 d . . . 
N3 N 0.4650(4) 0.3446(2) 0.82252(19) 0.0490(11) Uani 1 1 d . . . 
N4 N 0.4643(4) 0.48151(19) 0.74039(16) 0.0400(10) Uani 1 1 d . . . 
C1 C 1.0920(8) 0.7847(4) 0.7593(3) 0.095(2) Uani 1 1 d . . . 
H1A H 1.1805 0.7974 0.7823 0.142 Uiso 1 1 calc R . . 
H1B H 1.0282 0.8301 0.7593 0.142 Uiso 1 1 calc R . . 
H1C H 1.1152 0.7704 0.7153 0.142 Uiso 1 1 calc R . . 
C2 C 1.0165(6) 0.7159(3) 0.7924(3) 0.0594(13) Uani 1 1 d . . . 
C3 C 1.0828(6) 0.6723(3) 0.8407(3) 0.0610(15) Uani 1 1 d . . . 
H3B H 1.1772 0.6858 0.8536 0.073 Uiso 1 1 calc R . . 
C4 C 1.0136(6) 0.6092(3) 0.8705(2) 0.0520(12) Uani 1 1 d . . . 
H4A H 1.0605 0.5809 0.9033 0.062 Uiso 1 1 calc R . . 
C5 C 0.8730(5) 0.5883(3) 0.8508(2) 0.0430(12) Uani 1 1 d . . . 
C6 C 0.8037(6) 0.6311(3) 0.8046(3) 0.0655(16) Uani 1 1 d . . . 
H6A H 0.7082 0.6183 0.7927 0.079 Uiso 1 1 calc R . . 
C7 C 0.8750(7) 0.6943(4) 0.7745(3) 0.0750(18) Uani 1 1 d . . . 
H7A H 0.8273 0.7226 0.7419 0.090 Uiso 1 1 calc R . . 
C8 C 0.5695(5) 0.5681(3) 0.9490(2) 0.0412(12) Uani 1 1 d . . . 
C9 C 0.6561(6) 0.6263(3) 0.9784(2) 0.0522(14) Uani 1 1 d . . . 
H9A H 0.7503 0.6349 0.9627 0.063 Uiso 1 1 calc R . . 
C10 C 0.6068(7) 0.6710(4) 1.0295(3) 0.0649(16) Uani 1 1 d . . . 
H10A H 0.6679 0.7095 1.0473 0.078 Uiso 1 1 calc R . . 
C11 C 0.4701(8) 0.6603(4) 1.0550(3) 0.0720(18) Uani 1 1 d . . . 
H11A H 0.4382 0.6905 1.0902 0.086 Uiso 1 1 calc R . . 
C12 C 0.3802(7) 0.6034(4) 1.0273(3) 0.0663(16) Uani 1 1 d . . . 
H12A H 0.2869 0.5957 1.0443 0.080 Uiso 1 1 calc R . . 
C13 C 0.4256(6) 0.5572(3) 0.9745(2) 0.0456(13) Uani 1 1 d . . . 
C14 C 0.3178(6) 0.4985(3) 0.9517(3) 0.0506(13) Uani 1 1 d . . . 
H14A H 0.2379 0.4890 0.9786 0.061 Uiso 1 1 calc R . . 
C15 C 0.2113(6) 0.3994(3) 0.8859(3) 0.0522(13) Uani 1 1 d . . . 
H15A H 0.1830 0.4034 0.8405 0.063 Uiso 1 1 calc R . . 
H15B H 0.1252 0.4107 0.9119 0.063 Uiso 1 1 calc R . . 
C16 C 0.2609(7) 0.3138(3) 0.8996(2) 0.0589(15) Uani 1 1 d . . . 
H16A H 0.1990 0.2768 0.8751 0.071 Uiso 1 1 calc R . . 
C17 C 0.4253(6) 0.2995(3) 0.8812(2) 0.0544(14) Uani 1 1 d . . . 
H17A H 0.4875 0.3158 0.9171 0.065 Uiso 1 1 calc R . . 
H17B H 0.4413 0.2433 0.8736 0.065 Uiso 1 1 calc R . . 
C18 C 0.4684(5) 0.3090(3) 0.7672(2) 0.0453(12) Uani 1 1 d . . . 
H18A H 0.4560 0.2542 0.7681 0.054 Uiso 1 1 calc R . . 
C19 C 0.4893(6) 0.3442(2) 0.7041(2) 0.0412(10) Uani 1 1 d . . . 
C20 C 0.5069(6) 0.2900(3) 0.6526(2) 0.0538(12) Uani 1 1 d . . . 
H20A H 0.5079 0.2360 0.6619 0.065 Uiso 1 1 calc R . . 
C21 C 0.5225(6) 0.3138(3) 0.5892(3) 0.0598(14) Uani 1 1 d . . . 
H21A H 0.5345 0.2765 0.5562 0.072 Uiso 1 1 calc R . . 
C22 C 0.5201(6) 0.3931(3) 0.5753(2) 0.0530(13) Uani 1 1 d . . . 
H22A H 0.5312 0.4100 0.5325 0.064 Uiso 1 1 calc R . . 
C23 C 0.5013(6) 0.4483(2) 0.6242(2) 0.0454(11) Uani 1 1 d . . . 
H23A H 0.4984 0.5019 0.6135 0.055 Uiso 1 1 calc R . . 
C24 C 0.4865(5) 0.4258(2) 0.6896(2) 0.0384(10) Uani 1 1 d . . . 
C25 C 0.2484(5) 0.5694(3) 0.6851(2) 0.0401(11) Uani 1 1 d . . . 
C26 C 0.1332(6) 0.5264(3) 0.7102(3) 0.0622(15) Uani 1 1 d . . . 
H26A H 0.1453 0.4979 0.7485 0.075 Uiso 1 1 calc R . . 
C27 C -0.0017(6) 0.5257(3) 0.6783(3) 0.0692(15) Uani 1 1 d . . . 
H27A H -0.0781 0.4952 0.6948 0.083 Uiso 1 1 calc R . . 
C28 C -0.0232(6) 0.5690(4) 0.6231(3) 0.0616(15) Uani 1 1 d . . . 
C29 C 0.0920(7) 0.6125(4) 0.5994(3) 0.0722(17) Uani 1 1 d . . . 
H29A H 0.0791 0.6419 0.5615 0.087 Uiso 1 1 calc R . . 
C30 C 0.2259(6) 0.6138(4) 0.6299(3) 0.0658(16) Uani 1 1 d . . . 
H30A H 0.3014 0.6448 0.6131 0.079 Uiso 1 1 calc R . . 
C31 C -0.1714(7) 0.5680(5) 0.5899(3) 0.095(2) Uani 1 1 d . . . 
H31A H -0.1932 0.5150 0.5756 0.143 Uiso 1 1 calc R . . 
H31B H -0.1696 0.6031 0.5530 0.143 Uiso 1 1 calc R . . 
H31C H -0.2453 0.5853 0.6199 0.143 Uiso 1 1 calc R . . 
O1S O -0.0459(6) 0.3227(3) 0.9868(3) 0.158(3) Uani 1 1 d . . . 
H1SA H -0.0700 0.3712 0.9828 0.190 Uiso 1 1 d R . . 
H1SB H -0.1232 0.2964 0.9951 0.190 Uiso 1 1 d R . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Zn1 0.0462(3) 0.0365(3) 0.0471(3) -0.0026(2) 0.0030(3) -0.0038(3) 
S1 0.0380(7) 0.0444(7) 0.0544(8) -0.0018(6) 0.0038(6) 0.0076(6) 
S2 0.0435(7) 0.0279(6) 0.0546(8) 0.0001(6) -0.0029(6) -0.0011(5) 
O1 0.050(2) 0.059(3) 0.060(2) 0.0091(17) -0.0055(17) 0.0072(18) 
O2 0.055(2) 0.053(2) 0.079(2) -0.022(2) 0.013(2) -0.0021(17) 
O3 0.082(4) 0.090(3) 0.098(3) 0.014(3) 0.001(3) 0.006(3) 
O4 0.047(2) 0.0377(17) 0.072(2) 0.0113(15) -0.0040(19) -0.0055(17) 
O5 0.064(2) 0.040(2) 0.063(2) -0.0096(17) -0.0134(19) 0.0064(17) 
N1 0.032(2) 0.045(3) 0.048(2) -0.0018(18) 0.0054(17) 0.0042(18) 
N2 0.043(2) 0.039(2) 0.054(3) 0.003(2) 0.0048(18) 0.001(2) 
N3 0.054(3) 0.040(2) 0.052(2) 0.0050(19) 0.005(2) 0.0033(19) 
N4 0.045(3) 0.027(2) 0.048(2) -0.0017(16) 0.0006(17) -0.0005(16) 
C1 0.078(5) 0.096(5) 0.110(5) 0.012(4) 0.022(4) -0.021(4) 
C2 0.051(4) 0.054(3) 0.074(3) 0.006(3) 0.011(3) -0.010(3) 
C3 0.032(3) 0.073(4) 0.078(4) -0.019(3) 0.005(3) -0.005(3) 
C4 0.039(3) 0.056(3) 0.061(3) 0.002(2) 0.002(3) 0.005(3) 
C5 0.030(3) 0.049(3) 0.050(3) -0.003(2) 0.002(2) 0.004(2) 
C6 0.039(3) 0.076(4) 0.081(4) 0.028(3) -0.014(3) -0.017(3) 
C7 0.055(4) 0.087(5) 0.083(4) 0.035(4) -0.008(3) -0.002(3) 
C8 0.041(3) 0.040(3) 0.042(3) -0.003(2) -0.001(2) 0.007(2) 
C9 0.040(3) 0.062(4) 0.054(3) -0.010(3) -0.002(2) 0.006(3) 
C10 0.058(4) 0.074(4) 0.062(4) -0.019(3) -0.009(3) 0.012(3) 
C11 0.079(5) 0.081(4) 0.056(3) -0.027(3) 0.000(3) 0.016(4) 
C12 0.055(4) 0.084(5) 0.060(4) -0.010(3) 0.012(3) 0.011(3) 
C13 0.044(3) 0.046(3) 0.047(3) -0.002(2) 0.003(2) 0.006(2) 
C14 0.044(3) 0.055(3) 0.053(3) 0.011(3) 0.010(2) 0.004(3) 
C15 0.041(3) 0.044(3) 0.072(4) 0.014(3) 0.004(3) -0.005(2) 
C16 0.074(4) 0.062(4) 0.041(3) 0.021(3) 0.014(3) 0.013(3) 
C17 0.066(4) 0.036(3) 0.061(3) 0.005(2) 0.007(3) 0.010(3) 
C18 0.052(3) 0.027(2) 0.058(3) 0.000(2) 0.000(3) -0.001(2) 
C19 0.036(3) 0.035(2) 0.053(3) -0.006(2) 0.002(3) 0.003(2) 
C20 0.050(3) 0.037(3) 0.074(3) -0.013(2) 0.003(3) -0.002(3) 
C21 0.056(4) 0.059(3) 0.065(3) -0.025(3) 0.013(3) -0.003(3) 
C22 0.047(3) 0.064(4) 0.048(3) -0.004(2) 0.004(3) -0.001(3) 
C23 0.045(3) 0.041(3) 0.051(3) -0.003(2) 0.002(3) 0.001(3) 
C24 0.028(2) 0.035(2) 0.052(3) -0.004(2) -0.001(2) 0.000(2) 
C25 0.041(3) 0.036(3) 0.044(3) -0.001(2) 0.003(2) -0.002(2) 
C26 0.056(4) 0.057(4) 0.073(4) 0.012(3) 0.005(3) -0.007(3) 
C27 0.041(3) 0.074(4) 0.092(4) -0.005(3) 0.008(3) -0.007(3) 
C28 0.041(3) 0.076(4) 0.067(4) -0.013(3) -0.007(3) 0.011(3) 
C29 0.058(4) 0.098(5) 0.060(4) 0.023(3) -0.011(3) 0.000(4) 
C30 0.050(4) 0.074(4) 0.073(4) 0.025(3) -0.005(3) -0.010(3) 
C31 0.049(4) 0.135(7) 0.101(5) -0.031(5) -0.015(3) 0.008(4) 
O1S 0.089(4) 0.139(5) 0.247(6) 0.117(5) 0.077(4) 0.032(3) 

_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 N4 1.968(3) . ? 
Zn1 N1 1.985(4) . ? 
Zn1 N3 2.035(4) . ? 
Zn1 N2 2.042(4) . ? 
S1 O2 1.439(3) . ? 
S1 O1 1.446(3) . ? 
S1 N1 1.602(4) . ? 
S1 C5 1.772(5) . ? 
S2 O4 1.447(3) . ? 
S2 O5 1.449(3) . ? 
S2 N4 1.602(3) . ? 
S2 C25 1.769(5) . ? 
O3 C16 1.358(5) . ? 
N1 C8 1.403(5) . ? 
N2 C14 1.253(6) . ? 
N2 C15 1.473(6) . ? 
N3 C18 1.285(5) . ? 
N3 C17 1.471(6) . ? 
N4 C24 1.419(5) . ? 
C1 C2 1.509(7) . ? 
C2 C3 1.374(7) . ? 
C2 C7 1.392(8) . ? 
C3 C4 1.380(7) . ? 
C4 C5 1.390(7) . ? 
C5 C6 1.351(7) . ? 
C6 C7 1.392(7) . ? 
C8 C9 1.395(7) . ? 
C8 C13 1.425(7) . ? 
C9 C10 1.369(7) . ? 
C10 C11 1.365(9) . ? 
C11 C12 1.384(8) . ? 
C12 C13 1.398(7) . ? 
C13 C14 1.471(7) . ? 
C15 C16 1.537(7) . ? 
C16 C17 1.566(7) . ? 
C18 C19 1.440(6) . ? 
C19 C24 1.405(6) . ? 
C19 C20 1.406(6) . ? 
C20 C21 1.371(6) . ? 
C21 C22 1.365(7) . ? 
C22 C23 1.379(6) . ? 
C23 C24 1.403(6) . ? 
C25 C30 1.375(6) . ? 
C25 C26 1.376(7) . ? 
C26 C27 1.396(8) . ? 
C27 C28 1.361(7) . ? 
C28 C29 1.370(8) . ? 
C28 C31 1.516(8) . ? 
C29 C30 1.374(8) . ? 

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 
N4 Zn1 N1 130.17(15) . . ? 
N4 Zn1 N3 91.03(15) . . ? 
N1 Zn1 N3 128.29(16) . . ? 
N4 Zn1 N2 123.54(16) . . ? 
N1 Zn1 N2 91.26(16) . . ? 
N3 Zn1 N2 87.62(16) . . ? 
O2 S1 O1 117.5(2) . . ? 
O2 S1 N1 103.7(2) . . ? 
O1 S1 N1 112.4(2) . . ? 
O2 S1 C5 106.8(2) . . ? 
O1 S1 C5 106.4(2) . . ? 
N1 S1 C5 109.8(2) . . ? 
O4 S2 O5 115.9(2) . . ? 
O4 S2 N4 114.4(2) . . ? 
O5 S2 N4 103.34(19) . . ? 
O4 S2 C25 107.1(2) . . ? 
O5 S2 C25 108.6(2) . . ? 
N4 S2 C25 107.1(2) . . ? 
C8 N1 S1 122.9(3) . . ? 
C8 N1 Zn1 125.7(3) . . ? 
S1 N1 Zn1 111.3(2) . . ? 
C14 N2 C15 119.6(4) . . ? 
C14 N2 Zn1 125.2(3) . . ? 
C15 N2 Zn1 114.7(3) . . ? 
C18 N3 C17 119.4(4) . . ? 
C18 N3 Zn1 124.1(3) . . ? 
C17 N3 Zn1 116.2(3) . . ? 
C24 N4 S2 122.2(3) . . ? 
C24 N4 Zn1 127.1(3) . . ? 
S2 N4 Zn1 110.62(19) . . ? 
C3 C2 C7 117.4(5) . . ? 
C3 C2 C1 122.3(6) . . ? 
C7 C2 C1 120.3(6) . . ? 
C2 C3 C4 122.0(5) . . ? 
C3 C4 C5 119.3(5) . . ? 
C6 C5 C4 120.1(5) . . ? 
C6 C5 S1 120.1(4) . . ? 
C4 C5 S1 119.7(4) . . ? 
C5 C6 C7 120.1(5) . . ? 
C2 C7 C6 121.1(5) . . ? 
C9 C8 N1 123.3(5) . . ? 
C9 C8 C13 116.9(5) . . ? 
N1 C8 C13 119.8(5) . . ? 
C10 C9 C8 122.1(5) . . ? 
C11 C10 C9 121.5(6) . . ? 
C10 C11 C12 118.3(5) . . ? 
C11 C12 C13 122.0(6) . . ? 
C12 C13 C8 119.1(5) . . ? 
C12 C13 C14 115.0(5) . . ? 
C8 C13 C14 125.8(4) . . ? 
N2 C14 C13 126.4(5) . . ? 
N2 C15 C16 114.4(5) . . ? 
O3 C16 C15 111.0(4) . . ? 
O3 C16 C17 105.3(4) . . ? 
C15 C16 C17 112.4(4) . . ? 
N3 C17 C16 110.8(4) . . ? 
N3 C18 C19 127.5(4) . . ? 
C24 C19 C20 118.4(4) . . ? 
C24 C19 C18 126.2(4) . . ? 
C20 C19 C18 115.3(4) . . ? 
C21 C20 C19 122.6(4) . . ? 
C22 C21 C20 118.9(4) . . ? 
C21 C22 C23 120.5(4) . . ? 
C22 C23 C24 121.9(4) . . ? 
C23 C24 C19 117.7(4) . . ? 
C23 C24 N4 122.8(4) . . ? 
C19 C24 N4 119.5(4) . . ? 
C30 C25 C26 118.8(5) . . ? 
C30 C25 S2 121.0(4) . . ? 
C26 C25 S2 120.1(4) . . ? 
C25 C26 C27 120.1(5) . . ? 
C28 C27 C26 120.9(5) . . ? 
C27 C28 C29 118.2(5) . . ? 
C27 C28 C31 119.9(6) . . ? 
C29 C28 C31 122.0(6) . . ? 
C28 C29 C30 121.9(5) . . ? 
C29 C30 C25 120.0(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 
O2 S1 N1 C8 172.4(4) . . . . ? 
O1 S1 N1 C8 44.4(4) . . . . ? 
C5 S1 N1 C8 -73.8(4) . . . . ? 
O2 S1 N1 Zn1 -6.2(3) . . . . ? 
O1 S1 N1 Zn1 -134.1(2) . . . . ? 
C5 S1 N1 Zn1 107.6(2) . . . . ? 
N4 Zn1 N1 C8 112.2(4) . . . . ? 
N3 Zn1 N1 C8 -113.6(4) . . . . ? 
N2 Zn1 N1 C8 -25.7(4) . . . . ? 
N4 Zn1 N1 S1 -69.3(3) . . . . ? 
N3 Zn1 N1 S1 64.8(3) . . . . ? 
N2 Zn1 N1 S1 152.8(2) . . . . ? 
N4 Zn1 N2 C14 -130.0(4) . . . . ? 
N1 Zn1 N2 C14 12.0(4) . . . . ? 
N3 Zn1 N2 C14 140.3(4) . . . . ? 
N4 Zn1 N2 C15 58.1(4) . . . . ? 
N1 Zn1 N2 C15 -159.8(3) . . . . ? 
N3 Zn1 N2 C15 -31.6(3) . . . . ? 
N4 Zn1 N3 C18 13.9(4) . . . . ? 
N1 Zn1 N3 C18 -132.8(4) . . . . ? 
N2 Zn1 N3 C18 137.4(4) . . . . ? 
N4 Zn1 N3 C17 -160.0(3) . . . . ? 
N1 Zn1 N3 C17 53.3(4) . . . . ? 
N2 Zn1 N3 C17 -36.4(3) . . . . ? 
O4 S2 N4 C24 -58.2(4) . . . . ? 
O5 S2 N4 C24 174.9(4) . . . . ? 
C25 S2 N4 C24 60.3(4) . . . . ? 
O4 S2 N4 Zn1 119.4(2) . . . . ? 
O5 S2 N4 Zn1 -7.6(2) . . . . ? 
C25 S2 N4 Zn1 -122.1(2) . . . . ? 
N1 Zn1 N4 C24 122.5(4) . . . . ? 
N3 Zn1 N4 C24 -23.2(4) . . . . ? 
N2 Zn1 N4 C24 -111.1(4) . . . . ? 
N1 Zn1 N4 S2 -54.9(3) . . . . ? 
N3 Zn1 N4 S2 159.4(2) . . . . ? 
N2 Zn1 N4 S2 71.6(3) . . . . ? 
C7 C2 C3 C4 0.3(8) . . . . ? 
C1 C2 C3 C4 -179.6(5) . . . . ? 
C2 C3 C4 C5 0.6(8) . . . . ? 
C3 C4 C5 C6 -2.1(7) . . . . ? 
C3 C4 C5 S1 175.2(4) . . . . ? 
O2 S1 C5 C6 69.4(5) . . . . ? 
O1 S1 C5 C6 -164.3(4) . . . . ? 
N1 S1 C5 C6 -42.4(5) . . . . ? 
O2 S1 C5 C4 -107.9(4) . . . . ? 
O1 S1 C5 C4 18.4(4) . . . . ? 
N1 S1 C5 C4 140.3(4) . . . . ? 
C4 C5 C6 C7 2.6(9) . . . . ? 
S1 C5 C6 C7 -174.7(5) . . . . ? 
C3 C2 C7 C6 0.2(9) . . . . ? 
C1 C2 C7 C6 -179.9(6) . . . . ? 
C5 C6 C7 C2 -1.6(10) . . . . ? 
S1 N1 C8 C9 23.6(6) . . . . ? 
Zn1 N1 C8 C9 -158.1(4) . . . . ? 
S1 N1 C8 C13 -155.1(4) . . . . ? 
Zn1 N1 C8 C13 23.2(6) . . . . ? 
N1 C8 C9 C10 -178.5(5) . . . . ? 
C13 C8 C9 C10 0.3(8) . . . . ? 
C8 C9 C10 C11 0.7(9) . . . . ? 
C9 C10 C11 C12 -0.9(9) . . . . ? 
C10 C11 C12 C13 0.1(9) . . . . ? 
C11 C12 C13 C8 0.9(8) . . . . ? 
C11 C12 C13 C14 178.9(5) . . . . ? 
C9 C8 C13 C12 -1.1(7) . . . . ? 
N1 C8 C13 C12 177.7(4) . . . . ? 
C9 C8 C13 C14 -178.8(5) . . . . ? 
N1 C8 C13 C14 -0.1(7) . . . . ? 
C15 N2 C14 C13 175.8(5) . . . . ? 
Zn1 N2 C14 C13 4.3(7) . . . . ? 
C12 C13 C14 N2 167.3(5) . . . . ? 
C8 C13 C14 N2 -14.8(8) . . . . ? 
C14 N2 C15 C16 -99.6(5) . . . . ? 
Zn1 N2 C15 C16 72.8(5) . . . . ? 
N2 C15 C16 O3 80.3(6) . . . . ? 
N2 C15 C16 C17 -37.4(6) . . . . ? 
C18 N3 C17 C16 -99.5(5) . . . . ? 
Zn1 N3 C17 C16 74.7(5) . . . . ? 
O3 C16 C17 N3 -157.1(4) . . . . ? 
C15 C16 C17 N3 -36.1(6) . . . . ? 
C17 N3 C18 C19 172.9(5) . . . . ? 
Zn1 N3 C18 C19 -0.8(7) . . . . ? 
N3 C18 C19 C24 -11.0(9) . . . . ? 
N3 C18 C19 C20 172.2(5) . . . . ? 
C24 C19 C20 C21 0.6(8) . . . . ? 
C18 C19 C20 C21 177.6(5) . . . . ? 
C19 C20 C21 C22 -0.4(9) . . . . ? 
C20 C21 C22 C23 -0.4(9) . . . . ? 
C21 C22 C23 C24 1.1(8) . . . . ? 
C22 C23 C24 C19 -0.9(8) . . . . ? 
C22 C23 C24 N4 -178.7(5) . . . . ? 
C20 C19 C24 C23 0.1(7) . . . . ? 
C18 C19 C24 C23 -176.6(5) . . . . ? 
C20 C19 C24 N4 178.0(4) . . . . ? 
C18 C19 C24 N4 1.3(8) . . . . ? 
S2 N4 C24 C23 14.1(6) . . . . ? 
Zn1 N4 C24 C23 -163.0(4) . . . . ? 
S2 N4 C24 C19 -163.7(4) . . . . ? 
Zn1 N4 C24 C19 19.2(6) . . . . ? 
O4 S2 C25 C30 -9.1(5) . . . . ? 
O5 S2 C25 C30 116.7(4) . . . . ? 
N4 S2 C25 C30 -132.3(4) . . . . ? 
O4 S2 C25 C26 174.9(4) . . . . ? 
O5 S2 C25 C26 -59.3(5) . . . . ? 
N4 S2 C25 C26 51.7(4) . . . . ? 
C30 C25 C26 C27 2.7(8) . . . . ? 
S2 C25 C26 C27 178.8(4) . . . . ? 
C25 C26 C27 C28 -2.0(8) . . . . ? 
C26 C27 C28 C29 0.9(8) . . . . ? 
C26 C27 C28 C31 -179.2(5) . . . . ? 
C27 C28 C29 C30 -0.6(9) . . . . ? 
C31 C28 C29 C30 179.5(6) . . . . ? 
C28 C29 C30 C25 1.4(10) . . . . ? 
C26 C25 C30 C29 -2.4(9) . . . . ? 
S2 C25 C30 C29 -178.5(5) . . . . ? 

loop_ 
_geom_hbond_atom_site_label_D 
_geom_hbond_atom_site_label_H 
_geom_hbond_atom_site_label_A 
_geom_hbond_distance_DH 
_geom_hbond_distance_HA 
_geom_hbond_distance_DA 
_geom_hbond_angle_DHA 
_geom_hbond_site_symmetry_A 
O3 H3A O1S  0.82 1.98 2.788(7) 168.2 . 
O1S H1SA O1  0.85 2.14 2.968(6) 163.2 1_455 
O1S H1SB O3  0.85 2.12 2.913(6) 156.1 4_457 

_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              28.36 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    0.636 
_refine_diff_density_min   -0.402 
_refine_diff_density_rms    0.070