# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 186/1437

data_global
#==============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author           # Name and address of author for correspondence
; 
     Dr. Jagadese J. Vittal
     Department of Chemistry
     National University of Singapore
     SINGAPORE 119 260
;
_publ_contact_author_phone        '(65) 874 2975'
_publ_contact_author_fax          '(65) 779 1691'
_publ_contact_author_email        chmjjv@.nus.edu.sg
   
_publ_requested_journal           'JCS Dalton Transactions'
_publ_requested_coeditor_name     'Prof. A.G. Orphen'

_publ_contact_letter
; 
    'Please consider this CIF submission'  
;


#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ?
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?
_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?
_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code          ?
_iucr_compatibility_tag       ACTA95
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; 
Influence of CH^2^Cl^2^ solvent on the nature of product formed between
Zn(SPh)^2^ and 4,4'-bipyridine (bpy): Syntheses and Crystal Structures of
dimer, [(mu-bpy){Zn(SPh)^2^(4,4'-bpy)}^2^] and two forms of the zig-zag
coordination polymer,[Zn(SPh)^2^(bpy)]n
;

# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.

loop_
     _publ_author_name
     _publ_author_address
       
       'Sampanthar, Jeyagowry T.'  #<--'Last name, first name'
;    Department of Chemistry
     National University of Singapore
     SINGAPORE 119 260
;       
       'Vittal, Jagadese J.'          
;    Department of Chemistry
     National University of Singapore
     SINGAPORE 119 260
       
;
#==============================================================================
# 4. TEXT

_publ_section_comment
;
Comments on the Three structures:

All the three crystal data were collected on a Bruker AXS SMART CCD System
(3-Circle diffractometer with Mo sealed tube, 2.4 KW at 25 (C). Semiempirical
absorption corrections were applied to the data using SADABS. Anisotropic
thermal parameters were refined for all the non-hydrogen atoms for GOW2.

Gowry1: Two phenyl rings were found to be disordered. Two disorder models
were successfully resolved for the phenyl rings attached to S(2) (occupancy,
0.75/0.25) and S(3) (occupancy, 0.55/0.45). All the phenyl rings were treated
as regular hexagons.  Anisotropic thermal parameters were refined for the
rest of the non-hydrogen atoms. The final Fourier difference fluctuated
between 1.246 and -0.818 e.A^-3^ of which the top 5 peaks were associated
with the disordered phenyl rings.

Gowry2: The isotropic thermal parameters of the carbon atoms of the thiolate
phenyl rings were relatively high indicating the possibility of a disorder.
However, disorder models were successfully resolved only for the phenyl ring
attached to S(1). Common isotropic thermal parameters were refined for the
phenyl rings attached to S(1), S(2), S(8). All the phenyl rings were treated
as regular hexagons.  Anisotropic thermal parameters were refined for the
rest of the non-hydrogen atoms. The difference Fourier routine showed severely
disordered solvent region. The solvent region were assigned to 0.25CH2Cl2
(the Cl atoms were disordered) and 1H2O disordered in 10 difference places
in the crystal lattice. The final Fourier difference fluctuated between 1.351
and -0.730 e.A^-3^ of which all the top 20 peaks were associated either with
the disordered phenyl rings or solvent atoms.

;
#==============================================================================
data_gow5 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      '[Zn^2^(SPh)^4^(4-4'-bipy)^3^]' 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C54 H44 N6 S4 Zn2' 
_chemical_formula_weight          1035.93 
_chemical_melting_point           ? 
_chemical_compound_source         'see text' 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zn'  'Zn'   0.2839   1.4301 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'monoclinic' 
_symmetry_space_group_name_H-M    'P2(1)/c' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    14.4276(3) 
_cell_length_b                    17.5358(1) 
_cell_length_c                    9.9439(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  104.85 
_cell_angle_gamma                 90.00 
_cell_volume                      2431.78(7) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     7012 
_cell_measurement_theta_min       1.87
_cell_measurement_theta_max       29.28
 
_exptl_crystal_description        'big blocks'
_exptl_crystal_colour             'yellow'
_exptl_crystal_size_max           0.43
_exptl_crystal_size_mid           0.35
_exptl_crystal_size_min           0.35
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.415 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1068 
_exptl_absorpt_coefficient_mu     1.202 
_exptl_absorpt_correction_type    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.5562
_exptl_absorpt_correction_T_max   0.7353
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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        'Siemens SMART CCD System'
_diffrn_measurement_method        'frames \w scans'
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             15177 
_diffrn_reflns_av_R_equivalents   0.0270 
_diffrn_reflns_av_sigmaI/netI     0.0394 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -24 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          1.87 
_diffrn_reflns_theta_max          29.28 
_reflns_number_total              5936 
_reflns_number_observed           4312 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'SMART (Siemens, 1996)' 
_computing_cell_refinement        'SAINT (Siemens, 1996)' 
_computing_data_reduction         'SAINT (Siemens, 1996)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXTL (Siemens, 1996)' 
_computing_molecular_graphics     'SHELXTL (Siemens, 1996)'  
_computing_publication_material   'SHELXTL (Siemens, 1996)'  
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+1.2586P] 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     
; 
riding models
;
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0006(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          5936 
_refine_ls_number_parameters      299 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0697 
_refine_ls_R_factor_obs           0.0426 
_refine_ls_wR_factor_all          0.0839 
_refine_ls_wR_factor_obs          0.0754 
_refine_ls_goodness_of_fit_all    1.039 
_refine_ls_goodness_of_fit_obs    1.105 
_refine_ls_restrained_S_all       1.039 
_refine_ls_restrained_S_obs       1.105 
_refine_ls_shift/esd_max          0.001 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Zn1 Zn 0.27668(2) 0.46891(2) -0.05237(3) 0.03970(9) Uani 1 d . . 
S1 S 0.18006(5) 0.56663(4) -0.15098(8) 0.0536(2) Uani 1 d . . 
S2 S 0.38345(5) 0.40230(4) -0.14203(6) 0.0512(2) Uani 1 d . . 
N1 N 0.18045(13) 0.39149(11) 0.0029(2) 0.0420(5) Uani 1 d . . 
C1 C 0.1962(2) 0.3181(2) -0.0081(3) 0.0674(8) Uani 1 d . . 
H1 H 0.2462(2) 0.3036(2) -0.0459(3) 0.081 Uiso 1 calc R . 
C2 C 0.1431(2) 0.2613(2) 0.0331(4) 0.0723(9) Uani 1 d . . 
H2 H 0.1583(2) 0.2104(2) 0.0231(4) 0.087 Uiso 1 calc R . 
C3 C 0.0679(2) 0.27947(14) 0.0886(2) 0.0444(6) Uani 1 d . . 
C4 C 0.0511(2) 0.3565(2) 0.0989(3) 0.0639(8) Uani 1 d . . 
H4 H 0.0009(2) 0.3726(2) 0.1349(3) 0.077 Uiso 1 calc R . 
C5 C 0.1078(2) 0.4099(2) 0.0563(3) 0.0605(7) Uani 1 d . . 
H5 H 0.0947(2) 0.4613(2) 0.0653(3) 0.073 Uiso 1 calc R . 
C6 C -0.1154(2) 0.1765(2) 0.2330(4) 0.0769(9) Uani 1 d . . 
H6 H -0.1673(2) 0.1896(2) 0.2678(4) 0.092 Uiso 1 calc R . 
C7 C -0.0660(2) 0.2348(2) 0.1903(3) 0.0657(8) Uani 1 d . . 
H7 H -0.0845(2) 0.2851(2) 0.1977(3) 0.079 Uiso 1 calc R . 
C8 C 0.0109(2) 0.21908(14) 0.1366(3) 0.0461(6) Uani 1 d . . 
C9 C 0.0323(2) 0.1427(2) 0.1306(4) 0.0748(9) Uani 1 d . . 
H9 H 0.0832(2) 0.1277(2) 0.0952(4) 0.090 Uiso 1 calc R . 
C10 C -0.0215(2) 0.0883(2) 0.1770(4) 0.0828(10) Uani 1 d . . 
H10 H -0.0047(2) 0.0374(2) 0.1716(4) 0.099 Uiso 1 calc R . 
N2 N -0.0948(2) 0.1034(2) 0.2283(3) 0.0711(7) Uani 1 d . . 
N3 N 0.36294(14) 0.49103(11) 0.1476(2) 0.0428(5) Uani 1 d . . 
C11 C 0.3399(2) 0.5384(2) 0.2384(3) 0.0540(7) Uani 1 d . . 
H11 H 0.2859(2) 0.5690(2) 0.2082(3) 0.065 Uiso 1 calc R . 
C12 C 0.3921(2) 0.5443(2) 0.3750(3) 0.0572(7) Uani 1 d . . 
H12 H 0.3733(2) 0.5789(2) 0.4337(3) 0.069 Uiso 1 calc R . 
C13 C 0.4721(2) 0.49945(14) 0.4256(2) 0.0399(5) Uani 1 d . . 
C14 C 0.4986(2) 0.4535(2) 0.3294(3) 0.0593(8) Uani 1 d . . 
H14 H 0.5540(2) 0.4242(2) 0.3556(3) 0.071 Uiso 1 calc R . 
C15 C 0.4429(2) 0.4512(2) 0.1943(3) 0.0618(8) Uani 1 d . . 
H15 H 0.4626(2) 0.4197(2) 0.1318(3) 0.074 Uiso 1 calc R . 
C1A C 0.2603(2) 0.62807(13) -0.2077(2) 0.0421(5) Uani 1 d . . 
C2A C 0.2354(2) 0.6574(2) -0.3415(3) 0.0577(7) Uani 1 d . . 
H2A H 0.1783(2) 0.6421(2) -0.4030(3) 0.069 Uiso 1 calc R . 
C3A C 0.2941(2) 0.7092(2) -0.3850(3) 0.0661(8) Uani 1 d . . 
H3A H 0.2764(2) 0.7280(2) -0.4755(3) 0.079 Uiso 1 calc R . 
C4A C 0.3782(2) 0.7329(2) -0.2958(3) 0.0628(8) Uani 1 d . . 
H4A H 0.4168(2) 0.7687(2) -0.3242(3) 0.075 Uiso 1 calc R . 
C5A C 0.4047(2) 0.7029(2) -0.1633(3) 0.0591(7) Uani 1 d . . 
H5A H 0.4620(2) 0.7182(2) -0.1026(3) 0.071 Uiso 1 calc R . 
C6A C 0.3474(2) 0.65066(14) -0.1197(3) 0.0475(6) Uani 1 d . . 
H6A H 0.3671(2) 0.63024(14) -0.0306(3) 0.057 Uiso 1 calc R . 
C1B C 0.3377(2) 0.39172(14) -0.3236(2) 0.0415(5) Uani 1 d . . 
C2B C 0.2657(2) 0.43681(15) -0.4054(3) 0.0491(6) Uani 1 d . . 
H2B H 0.2373(2) 0.47487(15) -0.3645(3) 0.059 Uiso 1 calc R . 
C3B C 0.2361(2) 0.4251(2) -0.5485(3) 0.0603(7) Uani 1 d . . 
H3B H 0.1875(2) 0.4551(2) -0.6025(3) 0.072 Uiso 1 calc R . 
C4B C 0.2783(2) 0.3693(2) -0.6114(3) 0.0619(8) Uani 1 d . . 
H4B H 0.2579(2) 0.3616(2) -0.7070(3) 0.074 Uiso 1 calc R . 
C5B C 0.3501(2) 0.3254(2) -0.5321(3) 0.0622(7) Uani 1 d . . 
H5B H 0.3796(2) 0.2885(2) -0.5739(3) 0.075 Uiso 1 calc R . 
C6B C 0.3790(2) 0.3361(2) -0.3897(3) 0.0555(7) Uani 1 d . . 
H6B H 0.4273(2) 0.3053(2) -0.3367(3) 0.067 Uiso 1 calc 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 0.0409(2) 0.0407(2) 0.03725(15) 0.00213(12) 0.00963(11) 0.00108(12) 
S1 0.0417(3) 0.0484(4) 0.0747(5) 0.0175(3) 0.0222(3) 0.0074(3) 
S2 0.0469(4) 0.0674(4) 0.0384(3) -0.0016(3) 0.0093(3) 0.0120(3) 
N1 0.0408(11) 0.0404(11) 0.0441(11) 0.0026(9) 0.0098(9) 0.0014(9) 
C1 0.078(2) 0.051(2) 0.091(2) -0.005(2) 0.054(2) -0.0003(15) 
C2 0.089(2) 0.0370(15) 0.112(3) -0.006(2) 0.063(2) -0.0032(15) 
C3 0.0363(12) 0.0472(14) 0.0472(14) 0.0029(11) 0.0061(10) 0.0002(11) 
C4 0.047(2) 0.052(2) 0.101(2) 0.012(2) 0.034(2) 0.0097(13) 
C5 0.0491(15) 0.0415(15) 0.097(2) 0.0099(15) 0.0294(15) 0.0094(12) 
C6 0.073(2) 0.071(2) 0.100(3) -0.001(2) 0.047(2) -0.013(2) 
C7 0.062(2) 0.053(2) 0.092(2) -0.001(2) 0.037(2) -0.0041(14) 
C8 0.0347(12) 0.0491(15) 0.0513(14) 0.0042(12) 0.0051(11) -0.0034(11) 
C9 0.055(2) 0.055(2) 0.124(3) 0.013(2) 0.040(2) 0.0034(14) 
C10 0.073(2) 0.051(2) 0.130(3) 0.015(2) 0.035(2) 0.001(2) 
N2 0.065(2) 0.065(2) 0.085(2) 0.0111(14) 0.0220(14) -0.0135(13) 
N3 0.0409(11) 0.0501(12) 0.0374(10) -0.0016(9) 0.0100(8) 0.0002(9) 
C11 0.060(2) 0.051(2) 0.0458(14) -0.0060(12) 0.0059(12) 0.0149(13) 
C12 0.072(2) 0.054(2) 0.0419(14) -0.0116(12) 0.0083(13) 0.0128(14) 
C13 0.0401(12) 0.0426(12) 0.0374(12) -0.0047(10) 0.0105(10) -0.0075(10) 
C14 0.0419(14) 0.089(2) 0.0436(14) -0.0124(14) 0.0050(11) 0.0163(14) 
C15 0.051(2) 0.090(2) 0.0411(14) -0.0171(14) 0.0069(12) 0.0177(15) 
C1A 0.0437(13) 0.0363(13) 0.0498(14) 0.0028(11) 0.0186(11) 0.0057(10) 
C2A 0.0478(15) 0.067(2) 0.053(2) 0.0119(14) 0.0038(12) -0.0043(13) 
C3A 0.064(2) 0.077(2) 0.055(2) 0.022(2) 0.0111(14) -0.006(2) 
C4A 0.061(2) 0.063(2) 0.067(2) 0.015(2) 0.0212(15) -0.0103(14) 
C5A 0.053(2) 0.064(2) 0.059(2) -0.0012(14) 0.0103(13) -0.0124(14) 
C6A 0.0549(15) 0.0465(14) 0.0414(13) 0.0030(11) 0.0129(11) 0.0008(12) 
C1B 0.0395(12) 0.0464(14) 0.0397(12) -0.0016(11) 0.0120(10) -0.0044(10) 
C2B 0.0528(15) 0.0479(14) 0.0468(15) 0.0019(12) 0.0130(12) 0.0000(12) 
C3B 0.064(2) 0.064(2) 0.049(2) 0.0102(14) 0.0063(13) -0.0037(15) 
C4B 0.073(2) 0.073(2) 0.0406(14) -0.0048(14) 0.0158(14) -0.021(2) 
C5B 0.069(2) 0.066(2) 0.056(2) -0.0155(15) 0.0249(15) -0.006(2) 
C6B 0.052(2) 0.062(2) 0.053(2) -0.0059(13) 0.0149(12) 0.0068(13) 
 
_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 N3 2.094(2) . ? 
Zn1 N1 2.113(2) . ? 
Zn1 S1 2.2672(7) . ? 
Zn1 S2 2.2882(7) . ? 
S1 C1A 1.776(2) . ? 
S2 C1B 1.766(2) . ? 
N1 C1 1.316(3) . ? 
N1 C5 1.329(3) . ? 
C1 C2 1.381(4) . ? 
C2 C3 1.376(4) . ? 
C3 C4 1.381(4) . ? 
C3 C8 1.492(3) . ? 
C4 C5 1.380(4) . ? 
C6 N2 1.319(4) . ? 
C6 C7 1.375(4) . ? 
C7 C8 1.376(4) . ? 
C8 C9 1.380(4) . ? 
C9 C10 1.381(4) . ? 
C10 N2 1.314(4) . ? 
N3 C15 1.326(3) . ? 
N3 C11 1.330(3) . ? 
C11 C12 1.378(3) . ? 
C12 C13 1.381(3) . ? 
C13 C14 1.377(3) . ? 
C13 C13 1.493(4) 3_666 ? 
C14 C15 1.378(3) . ? 
C1A C2A 1.386(3) . ? 
C1A C6A 1.392(3) . ? 
C2A C3A 1.385(4) . ? 
C3A C4A 1.372(4) . ? 
C4A C5A 1.378(4) . ? 
C5A C6A 1.377(4) . ? 
C1B C2B 1.390(3) . ? 
C1B C6B 1.393(3) . ? 
C2B C3B 1.392(4) . ? 
C3B C4B 1.383(4) . ? 
C4B C5B 1.367(4) . ? 
C5B C6B 1.382(4) . ? 
 
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 
N3 Zn1 N1 98.17(7) . . ? 
N3 Zn1 S1 114.88(6) . . ? 
N1 Zn1 S1 103.06(5) . . ? 
N3 Zn1 S2 99.73(6) . . ? 
N1 Zn1 S2 109.04(6) . . ? 
S1 Zn1 S2 128.17(3) . . ? 
C1A S1 Zn1 102.56(8) . . ? 
C1B S2 Zn1 109.84(8) . . ? 
C1 N1 C5 116.2(2) . . ? 
C1 N1 Zn1 117.9(2) . . ? 
C5 N1 Zn1 125.8(2) . . ? 
N1 C1 C2 124.1(3) . . ? 
C3 C2 C1 120.4(3) . . ? 
C2 C3 C4 115.4(2) . . ? 
C2 C3 C8 121.3(2) . . ? 
C4 C3 C8 123.3(2) . . ? 
C5 C4 C3 120.7(2) . . ? 
N1 C5 C4 123.2(2) . . ? 
N2 C6 C7 124.9(3) . . ? 
C6 C7 C8 120.3(3) . . ? 
C7 C8 C9 115.0(2) . . ? 
C7 C8 C3 123.1(2) . . ? 
C9 C8 C3 121.8(2) . . ? 
C8 C9 C10 120.3(3) . . ? 
N2 C10 C9 124.6(3) . . ? 
C10 N2 C6 114.9(3) . . ? 
C15 N3 C11 115.9(2) . . ? 
C15 N3 Zn1 119.1(2) . . ? 
C11 N3 Zn1 124.7(2) . . ? 
N3 C11 C12 123.2(2) . . ? 
C11 C12 C13 120.8(2) . . ? 
C14 C13 C12 115.8(2) . . ? 
C14 C13 C13 121.4(3) . 3_666 ? 
C12 C13 C13 122.8(3) . 3_666 ? 
C13 C14 C15 119.9(2) . . ? 
N3 C15 C14 124.3(2) . . ? 
C2A C1A C6A 117.9(2) . . ? 
C2A C1A S1 120.0(2) . . ? 
C6A C1A S1 122.0(2) . . ? 
C3A C2A C1A 121.0(2) . . ? 
C4A C3A C2A 120.5(3) . . ? 
C3A C4A C5A 119.0(3) . . ? 
C6A C5A C4A 120.9(3) . . ? 
C5A C6A C1A 120.6(2) . . ? 
C2B C1B C6B 117.9(2) . . ? 
C2B C1B S2 124.5(2) . . ? 
C6B C1B S2 117.6(2) . . ? 
C1B C2B C3B 120.1(2) . . ? 
C4B C3B C2B 120.7(3) . . ? 
C5B C4B C3B 119.6(3) . . ? 
C4B C5B C6B 120.0(3) . . ? 
C5B C6B C1B 121.6(3) . . ? 
 
_refine_diff_density_max    0.268 
_refine_diff_density_min   -0.213 
_refine_diff_density_rms    0.051 

#==============================================================================
# Additional structures (sections 5-10 and associated data_? identifiers)
# may be added at this point.
#==============================================================================
data_gowry1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C44 H36 N4 S4 Zn2' 
_chemical_formula_weight          879.75 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zn'  'Zn'   0.2839   1.4301 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Triclinic' 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    10.8329(4) 
_cell_length_b                    13.7844(5) 
_cell_length_c                    17.0215(4) 
_cell_angle_alpha                 69.593(1) 
_cell_angle_beta                  88.253(2) 
_cell_angle_gamma                 87.946(1) 
_cell_volume                      2380.25(14) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     3282 
_cell_measurement_theta_min       2.25
_cell_measurement_theta_max       25.0
 
_exptl_crystal_description        'big blocks, cut'
_exptl_crystal_colour             'yellow'
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.33
_exptl_crystal_size_min           0.28
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.227 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              904 
_exptl_absorpt_coefficient_mu     1.215 
_exptl_absorpt_correction_type    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.0050  
_exptl_absorpt_correction_T_max   0.8016
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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        'Siemens SMART CCD System'
_diffrn_measurement_method        'frames \w scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             9260 
_diffrn_reflns_av_R_equivalents   0.0452 
_diffrn_reflns_av_sigmaI/netI     0.1299 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -7 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.25 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              7208 
_reflns_number_gt                 3440 
_reflns_threshold_expression      >2sigma(I) 
 

_computing_data_collection        'SMART (Siemens, 1996)' 
_computing_cell_refinement        'SAINT (Siemens, 1996)' 
_computing_data_reduction         'SAINT (Siemens, 1996)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXTL (Siemens, 1996)' 
_computing_molecular_graphics     'SHELXTL (Siemens, 1996)'  
_computing_publication_material   'SHELXTL (Siemens, 1996)'  
 
_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^)+(0.2000P)^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      SHELXL 
_refine_ls_extinction_coef        0.009(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          7208 
_refine_ls_number_parameters      324 
_refine_ls_number_restraints      15 
_refine_ls_R_factor_all           0.1871 
_refine_ls_R_factor_gt            0.1183 
_refine_ls_wR_factor_ref          0.3663 
_refine_ls_wR_factor_gt           0.3297 
_refine_ls_goodness_of_fit_ref    1.058 
_refine_ls_restrained_S_all       1.062 
_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 0.10254(14) 0.75651(10) 0.06322(8) 0.0663(6) Uani 1 1 d . A . 
Zn2 Zn -0.58426(14) 0.75452(10) 0.57583(8) 0.0651(6) Uani 1 1 d . . . 
S1 S 0.2023(4) 0.5991(3) 0.1027(3) 0.0929(13) Uani 1 1 d D . . 
S2 S 0.1863(4) 0.9151(3) 0.0356(3) 0.0900(12) Uani 1 1 d D . . 
S3 S -0.6773(3) 0.9133(2) 0.5262(2) 0.0773(10) Uani 1 1 d D . . 
S4 S -0.6775(4) 0.5977(3) 0.6220(3) 0.0938(13) Uani 1 1 d D . . 
N1 N -0.0205(10) 0.7583(7) -0.0320(6) 0.065(3) Uani 1 1 d . . . 
C1 C -0.0361(14) 0.6782(10) -0.0526(8) 0.082(4) Uani 1 1 d . A . 
H1 H 0.0122 0.6191 -0.0266 0.099 Uiso 1 1 calc R . . 
C2 C -0.1215(14) 0.6745(9) -0.1119(9) 0.083(4) Uani 1 1 d . . . 
H2 H -0.1281 0.6147 -0.1249 0.100 Uiso 1 1 calc R A . 
C3 C -0.1928(10) 0.7574(7) -0.1491(7) 0.052(3) Uani 1 1 d . A . 
C4 C -0.1776(12) 0.8455(9) -0.1269(7) 0.069(3) Uani 1 1 d . . . 
H4 H -0.2261 0.9053 -0.1502 0.082 Uiso 1 1 calc R A . 
C5 C -0.0886(13) 0.8401(10) -0.0696(8) 0.074(4) Uani 1 1 d . A . 
H5 H -0.0761 0.8993 -0.0568 0.088 Uiso 1 1 calc R . . 
N2 N -0.4606(9) 0.7575(7) -0.3315(6) 0.064(3) Uani 1 1 d . . . 
C6 C -0.3991(13) 0.8421(9) -0.3402(8) 0.078(4) Uani 1 1 d . . . 
H6 H -0.4144 0.9007 -0.3870 0.094 Uiso 1 1 calc R . . 
C7 C -0.3136(13) 0.8480(9) -0.2836(7) 0.073(4) Uani 1 1 d . A . 
H7 H -0.2737 0.9096 -0.2920 0.087 Uiso 1 1 calc R . . 
C8 C -0.2869(11) 0.7579(8) -0.2114(7) 0.057(3) Uani 1 1 d . . . 
C9 C -0.3488(13) 0.6716(9) -0.2073(8) 0.082(4) Uani 1 1 d . A . 
H9 H -0.3320 0.6099 -0.1636 0.098 Uiso 1 1 calc R . . 
C10 C -0.4329(12) 0.6722(9) -0.2638(7) 0.069(4) Uani 1 1 d . . . 
H10 H -0.4742 0.6115 -0.2563 0.083 Uiso 1 1 calc R A . 
N3 N -0.0285(10) 0.7540(8) 0.1590(6) 0.070(3) Uani 1 1 d . . . 
C11 C -0.0909(14) 0.8392(9) 0.1590(9) 0.078(4) Uani 1 1 d . A . 
H11 H -0.0777 0.9000 0.1140 0.094 Uiso 1 1 calc R . . 
C12 C -0.1728(14) 0.8434(9) 0.2204(8) 0.072(4) Uani 1 1 d . . . 
H12 H -0.2126 0.9056 0.2171 0.086 Uiso 1 1 calc R A . 
C13 C -0.1963(12) 0.7509(9) 0.2898(8) 0.065(3) Uani 1 1 d . A . 
C14 C -0.1321(15) 0.6638(10) 0.2896(8) 0.090(5) Uani 1 1 d . . . 
H14 H -0.1424 0.6021 0.3343 0.108 Uiso 1 1 calc R A . 
C15 C -0.0521(15) 0.6655(10) 0.2241(9) 0.090(5) Uani 1 1 d . A . 
H15 H -0.0132 0.6040 0.2248 0.107 Uiso 1 1 calc R . . 
N4 N -0.4514(10) 0.7512(8) 0.4839(6) 0.071(3) Uani 1 1 d . . . 
C16 C -0.3928(14) 0.8385(10) 0.4356(10) 0.082(4) Uani 1 1 d . B . 
H16 H -0.4098 0.8994 0.4463 0.099 Uiso 1 1 calc R . . 
C17 C -0.3109(14) 0.8416(10) 0.3728(11) 0.085(4) Uani 1 1 d . . . 
H17 H -0.2746 0.9035 0.3411 0.102 Uiso 1 1 calc R B . 
C18 C -0.2818(12) 0.7514(9) 0.3562(7) 0.059(3) Uani 1 1 d . A . 
C19 C -0.3366(17) 0.6637(10) 0.4040(9) 0.094(5) Uani 1 1 d . . . 
H19 H -0.3175 0.6016 0.3955 0.113 Uiso 1 1 calc R B . 
C20 C -0.4235(16) 0.6663(10) 0.4672(9) 0.090(5) Uani 1 1 d . B . 
H20 H -0.4627 0.6055 0.4984 0.108 Uiso 1 1 calc R . . 
C1A C 0.2610(17) 0.5972(16) 0.1996(9) 0.145(4) Uiso 0.75 1 d PGD A 1 
C2A C 0.2184(14) 0.5252(13) 0.2743(13) 0.145(4) Uiso 0.75 1 d PG A 1 
H2A H 0.1648 0.4745 0.2733 0.174 Uiso 0.75 1 calc PR A 1 
C3A C 0.2560(17) 0.5291(13) 0.3505(9) 0.145(4) Uiso 0.75 1 d PG A 1 
H3A H 0.2275 0.4809 0.4005 0.174 Uiso 0.75 1 calc PR A 1 
C4A C 0.3361(17) 0.6049(15) 0.3520(9) 0.145(4) Uiso 0.75 1 d PG A 1 
H4A H 0.3612 0.6075 0.4029 0.174 Uiso 0.75 1 calc PR A 1 
C5A C 0.3786(14) 0.6770(13) 0.2772(12) 0.145(4) Uiso 0.75 1 d PG A 1 
H5A H 0.4322 0.7277 0.2782 0.174 Uiso 0.75 1 calc PR A 1 
C6A C 0.3411(17) 0.6731(13) 0.2010(9) 0.145(4) Uiso 0.75 1 d PG A 1 
H6A H 0.3696 0.7213 0.1511 0.174 Uiso 0.75 1 calc PR A 1 
C1A' C 0.3635(18) 0.618(5) 0.081(3) 0.140(12) Uiso 0.25 1 d PGD A 2 
C2A' C 0.420(4) 0.712(4) 0.069(3) 0.140(12) Uiso 0.25 1 d PG A 2 
H2A' H 0.3723 0.7690 0.0695 0.168 Uiso 0.25 1 calc PR A 2 
C3A' C 0.547(4) 0.719(3) 0.056(3) 0.140(12) Uiso 0.25 1 d PG A 2 
H3A' H 0.5846 0.7815 0.0482 0.168 Uiso 0.25 1 calc PR A 2 
C4A' C 0.6178(16) 0.633(5) 0.056(3) 0.140(12) Uiso 0.25 1 d PG A 2 
H4A' H 0.7029 0.6383 0.0473 0.168 Uiso 0.25 1 calc PR A 2 
C5A' C 0.562(4) 0.540(4) 0.068(3) 0.140(12) Uiso 0.25 1 d PG A 2 
H5A' H 0.6090 0.4825 0.0677 0.168 Uiso 0.25 1 calc PR A 2 
C6A' C 0.434(4) 0.532(3) 0.081(3) 0.140(12) Uiso 0.25 1 d PG A 2 
H6A' H 0.3967 0.4699 0.0890 0.168 Uiso 0.25 1 calc PR A 2 
C1B C 0.2930(12) 0.9393(13) -0.0456(8) 0.164(4) Uiso 1 1 d GD A . 
C2B C 0.2982(12) 0.8788(10) -0.0962(10) 0.164(4) Uiso 1 1 d G . . 
H2B H 0.2440 0.8247 -0.0861 0.197 Uiso 1 1 calc R A . 
C3B C 0.3842(15) 0.8992(11) -0.1618(9) 0.164(4) Uiso 1 1 d G A . 
H3B H 0.3877 0.8587 -0.1956 0.197 Uiso 1 1 calc R . . 
C4B C 0.4651(12) 0.9800(12) -0.1769(8) 0.164(4) Uiso 1 1 d G . . 
H4B H 0.5227 0.9936 -0.2208 0.197 Uiso 1 1 calc R A . 
C5B C 0.4600(12) 1.0405(10) -0.1263(10) 0.164(4) Uiso 1 1 d G A . 
H5B H 0.5141 1.0945 -0.1364 0.197 Uiso 1 1 calc R . . 
C6B C 0.3739(15) 1.0201(12) -0.0607(9) 0.164(4) Uiso 1 1 d G . . 
H6B H 0.3705 1.0605 -0.0269 0.197 Uiso 1 1 calc R A . 
C1C C -0.7739(15) 0.9242(13) 0.4452(9) 0.067(6) Uiso 0.55 1 d PGD B 3 
C2C C -0.8762(17) 0.9914(13) 0.4304(11) 0.107(9) Uiso 0.55 1 d PG B 3 
H2C H -0.8931 1.0301 0.4647 0.128 Uiso 0.55 1 calc PR B 3 
C3C C -0.9534(15) 1.0007(15) 0.3642(13) 0.120(11) Uiso 0.55 1 d PG B 3 
H3C H -1.0219 1.0457 0.3543 0.145 Uiso 0.55 1 calc PR B 3 
C4C C -0.9282(19) 0.9428(18) 0.3128(10) 0.143(13) Uiso 0.55 1 d PG B 3 
H4C H -0.9798 0.9491 0.2686 0.172 Uiso 0.55 1 calc PR B 3 
C5C C -0.826(2) 0.8756(17) 0.3276(11) 0.168(16) Uiso 0.55 1 d PG B 3 
H5C H -0.8089 0.8369 0.2933 0.202 Uiso 0.55 1 calc PR B 3 
C6C C -0.7487(15) 0.8663(13) 0.3938(12) 0.103(9) Uiso 0.55 1 d PG B 3 
H6C H -0.6802 0.8213 0.4037 0.124 Uiso 0.55 1 calc PR B 3 
C1C' C -0.7944(14) 0.9335(14) 0.5899(10) 0.067(7) Uiso 0.45 1 d PGD B 4 
C2C' C -0.7967(16) 0.8788(13) 0.6757(11) 0.101(11) Uiso 0.45 1 d PG B 4 
H2C' H -0.7387 0.8259 0.6989 0.122 Uiso 0.45 1 calc PR B 4 
C3C' C -0.8858(19) 0.9033(16) 0.7268(8) 0.084(9) Uiso 0.45 1 d PG B 4 
H3C' H -0.8874 0.8667 0.7842 0.101 Uiso 0.45 1 calc PR B 4 
C4C' C -0.9725(17) 0.9824(16) 0.6921(12) 0.109(11) Uiso 0.45 1 d PG B 4 
H4C' H -1.0322 0.9988 0.7263 0.130 Uiso 0.45 1 calc PR B 4 
C5C' C -0.9702(16) 1.0371(13) 0.6064(12) 0.090(10) Uiso 0.45 1 d PG B 4 
H5C' H -1.0282 1.0900 0.5832 0.108 Uiso 0.45 1 calc PR B 4 
C6C' C -0.8811(17) 1.0126(14) 0.5552(8) 0.071(8) Uiso 0.45 1 d PG B 4 
H6C' H -0.8795 1.0492 0.4978 0.086 Uiso 0.45 1 calc PR B 4 
C1D C -0.8337(10) 0.6368(12) 0.6043(12) 0.180(4) Uiso 1 1 d GD B 4 
C2D C -0.8887(16) 0.6302(11) 0.5337(11) 0.180(4) Uiso 1 1 d G B 4 
H2D H -0.8440 0.6031 0.4983 0.216 Uiso 1 1 calc R B 4 
C3D C -1.0105(17) 0.6640(12) 0.5161(9) 0.180(4) Uiso 1 1 d G B 4 
H3D H -1.0473 0.6596 0.4689 0.216 Uiso 1 1 calc R B 4 
C4D C -1.0774(10) 0.7045(11) 0.5691(12) 0.180(4) Uiso 1 1 d G B 4 
H4D H -1.1589 0.7272 0.5574 0.216 Uiso 1 1 calc R B 4 
C5D C -1.0224(16) 0.7111(11) 0.6397(11) 0.180(4) Uiso 1 1 d G B 4 
H5D H -1.0671 0.7382 0.6752 0.216 Uiso 1 1 calc R B 4 
C6D C -0.9005(16) 0.6773(12) 0.6574(9) 0.180(4) Uiso 1 1 d G B 4 
H6D H -0.8637 0.6817 0.7046 0.216 Uiso 1 1 calc R B 4 
 
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 0.0858(12) 0.0482(8) 0.0650(9) -0.0182(7) -0.0200(8) -0.0038(7) 
Zn2 0.0803(11) 0.0521(9) 0.0678(10) -0.0257(7) -0.0189(8) 0.0001(7) 
S1 0.128(3) 0.0507(19) 0.100(3) -0.0252(19) -0.032(2) 0.009(2) 
S2 0.089(3) 0.0518(19) 0.127(3) -0.027(2) -0.013(2) -0.0059(18) 
S3 0.088(3) 0.0487(18) 0.085(2) -0.0124(16) 0.005(2) 0.0046(17) 
S4 0.090(3) 0.0493(19) 0.142(3) -0.031(2) -0.035(2) 0.0000(18) 
N1 0.094(8) 0.036(5) 0.072(6) -0.025(5) -0.013(6) 0.000(5) 
C1 0.106(11) 0.059(8) 0.084(9) -0.026(7) -0.046(8) 0.021(7) 
C2 0.109(11) 0.044(7) 0.108(11) -0.039(7) -0.030(9) 0.007(7) 
C3 0.066(8) 0.034(6) 0.056(6) -0.017(5) -0.013(6) 0.004(5) 
C4 0.084(9) 0.051(7) 0.066(8) -0.014(6) -0.021(7) 0.005(6) 
C5 0.097(11) 0.061(8) 0.075(8) -0.040(7) -0.013(8) 0.008(7) 
N2 0.082(7) 0.053(6) 0.060(6) -0.020(5) -0.007(5) -0.011(5) 
C6 0.116(11) 0.043(7) 0.067(8) -0.005(6) -0.042(8) -0.006(7) 
C7 0.099(10) 0.056(7) 0.068(8) -0.027(6) -0.021(7) 0.001(7) 
C8 0.070(8) 0.056(7) 0.047(6) -0.022(5) -0.003(6) 0.000(6) 
C9 0.100(11) 0.052(7) 0.080(9) -0.002(7) -0.023(8) -0.011(7) 
C10 0.085(9) 0.055(7) 0.063(7) -0.012(6) -0.024(7) -0.016(7) 
N3 0.103(9) 0.054(6) 0.056(6) -0.021(5) -0.008(6) -0.004(6) 
C11 0.107(11) 0.044(7) 0.075(9) -0.010(7) -0.003(9) 0.002(7) 
C12 0.097(10) 0.049(7) 0.073(8) -0.025(7) -0.010(8) 0.005(7) 
C13 0.083(9) 0.051(7) 0.069(8) -0.029(6) -0.023(7) -0.004(6) 
C14 0.148(15) 0.057(8) 0.058(8) -0.014(7) 0.045(9) -0.007(9) 
C15 0.131(13) 0.044(7) 0.093(11) -0.020(7) -0.038(10) 0.001(8) 
N4 0.081(8) 0.068(7) 0.068(6) -0.029(6) -0.020(6) 0.001(6) 
C16 0.090(11) 0.059(9) 0.113(12) -0.048(8) -0.015(10) 0.007(8) 
C17 0.082(10) 0.066(9) 0.123(12) -0.054(9) 0.009(10) -0.011(7) 
C18 0.074(8) 0.053(7) 0.052(7) -0.021(6) -0.012(6) 0.003(6) 
C19 0.162(16) 0.053(8) 0.072(9) -0.027(7) -0.012(10) -0.008(9) 
C20 0.153(15) 0.049(8) 0.072(9) -0.028(7) -0.002(10) 0.013(8) 
 
_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 N3 2.121(11) . ? 
Zn1 N1 2.123(10) . ? 
Zn1 S1 2.277(4) . ? 
Zn1 S2 2.285(4) . ? 
Zn2 N4 2.105(11) . ? 
Zn2 N2 2.112(10) 1_556 ? 
Zn2 S3 2.264(3) . ? 
Zn2 S4 2.288(4) . ? 
S1 C1A 1.776(11) . ? 
S1 C1A' 1.782(16) . ? 
S2 C1B 1.723(9) . ? 
S3 C1C 1.719(11) . ? 
S3 C1C' 1.721(11) . ? 
S4 C1D 1.760(10) . ? 
N1 C1 1.288(14) . ? 
N1 C5 1.301(15) . ? 
C1 C2 1.404(17) . ? 
C2 C3 1.329(15) . ? 
C3 C4 1.408(15) . ? 
C3 C8 1.492(15) . ? 
C4 C5 1.374(16) . ? 
N2 C6 1.325(14) . ? 
N2 C10 1.361(14) . ? 
N2 Zn2 2.112(10) 1_554 ? 
C6 C7 1.382(16) . ? 
C7 C8 1.437(15) . ? 
C8 C9 1.366(16) . ? 
C9 C10 1.343(16) . ? 
N3 C11 1.334(15) . ? 
N3 C15 1.357(15) . ? 
C11 C12 1.365(18) . ? 
C12 C13 1.428(16) . ? 
C13 C14 1.367(16) . ? 
C13 C18 1.442(17) . ? 
C14 C15 1.385(19) . ? 
N4 C20 1.320(15) . ? 
N4 C16 1.364(17) . ? 
C16 C17 1.358(19) . ? 
C17 C18 1.391(16) . ? 
C18 C19 1.347(17) . ? 
C19 C20 1.42(2) . ? 
C1A C2A 1.3900 . ? 
C1A C6A 1.3900 . ? 
C2A C3A 1.3900 . ? 
C3A C4A 1.3900 . ? 
C4A C5A 1.3900 . ? 
C5A C6A 1.3900 . ? 
C1A' C2A' 1.3900 . ? 
C1A' C6A' 1.3900 . ? 
C2A' C3A' 1.3900 . ? 
C3A' C4A' 1.3900 . ? 
C4A' C5A' 1.3900 . ? 
C5A' C6A' 1.3900 . ? 
C1B C2B 1.3900 . ? 
C1B C6B 1.3900 . ? 
C2B C3B 1.3900 . ? 
C3B C4B 1.3900 . ? 
C4B C5B 1.3900 . ? 
C5B C6B 1.3900 . ? 
C1C C2C 1.3900 . ? 
C1C C6C 1.3900 . ? 
C2C C3C 1.3900 . ? 
C3C C4C 1.3900 . ? 
C4C C5C 1.3900 . ? 
C5C C6C 1.3900 . ? 
C1C' C2C' 1.3900 . ? 
C1C' C6C' 1.3900 . ? 
C2C' C3C' 1.3900 . ? 
C3C' C4C' 1.3900 . ? 
C4C' C5C' 1.3900 . ? 
C5C' C6C' 1.3900 . ? 
C1D C2D 1.3900 . ? 
C1D C6D 1.3900 . ? 
C2D C3D 1.3900 . ? 
C3D C4D 1.3900 . ? 
C4D C5D 1.3900 . ? 
C5D C6D 1.3900 . ? 
 
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 
N3 Zn1 N1 99.1(4) . . ? 
N3 Zn1 S1 107.7(3) . . ? 
N1 Zn1 S1 105.9(3) . . ? 
N3 Zn1 S2 101.1(3) . . ? 
N1 Zn1 S2 111.3(3) . . ? 
S1 Zn1 S2 127.84(16) . . ? 
N4 Zn2 N2 97.5(4) . 1_556 ? 
N4 Zn2 S3 105.7(3) . . ? 
N2 Zn2 S3 106.8(3) 1_556 . ? 
N4 Zn2 S4 107.5(3) . . ? 
N2 Zn2 S4 108.1(3) 1_556 . ? 
S3 Zn2 S4 127.33(15) . . ? 
C1A S1 C1A' 76.4(19) . . ? 
C1A S1 Zn1 98.8(6) . . ? 
C1A' S1 Zn1 108.8(19) . . ? 
C1B S2 Zn1 110.3(6) . . ? 
C1C S3 C1C' 93.9(9) . . ? 
C1C S3 Zn2 111.6(6) . . ? 
C1C' S3 Zn2 114.4(6) . . ? 
C1D S4 Zn2 100.9(5) . . ? 
C1 N1 C5 116.8(11) . . ? 
C1 N1 Zn1 122.4(8) . . ? 
C5 N1 Zn1 120.8(8) . . ? 
N1 C1 C2 124.1(12) . . ? 
C3 C2 C1 119.1(11) . . ? 
C2 C3 C4 117.6(11) . . ? 
C2 C3 C8 121.8(10) . . ? 
C4 C3 C8 120.6(10) . . ? 
C5 C4 C3 117.6(11) . . ? 
N1 C5 C4 124.8(11) . . ? 
C6 N2 C10 116.6(10) . . ? 
C6 N2 Zn2 120.7(8) . 1_554 ? 
C10 N2 Zn2 122.6(7) . 1_554 ? 
N2 C6 C7 123.6(10) . . ? 
C6 C7 C8 119.2(11) . . ? 
C9 C8 C7 114.8(11) . . ? 
C9 C8 C3 122.8(10) . . ? 
C7 C8 C3 122.3(10) . . ? 
C10 C9 C8 122.6(11) . . ? 
C9 C10 N2 123.0(11) . . ? 
C11 N3 C15 116.6(12) . . ? 
C11 N3 Zn1 121.9(9) . . ? 
C15 N3 Zn1 121.6(10) . . ? 
N3 C11 C12 124.7(12) . . ? 
C11 C12 C13 118.9(12) . . ? 
C14 C13 C12 116.2(13) . . ? 
C14 C13 C18 122.8(11) . . ? 
C12 C13 C18 121.0(12) . . ? 
C13 C14 C15 121.3(12) . . ? 
N3 C15 C14 122.2(13) . . ? 
C20 N4 C16 116.1(12) . . ? 
C20 N4 Zn2 122.4(10) . . ? 
C16 N4 Zn2 121.4(10) . . ? 
C17 C16 N4 123.8(13) . . ? 
C16 C17 C18 119.5(13) . . ? 
C19 C18 C17 118.0(14) . . ? 
C19 C18 C13 120.4(12) . . ? 
C17 C18 C13 121.6(12) . . ? 
C18 C19 C20 119.6(14) . . ? 
N4 C20 C19 122.9(14) . . ? 
C2A C1A C6A 120.0 . . ? 
C2A C1A S1 119.8(13) . . ? 
C6A C1A S1 120.0(13) . . ? 
C1A C2A C3A 120.0 . . ? 
C4A C3A C2A 120.0 . . ? 
C3A C4A C5A 120.0 . . ? 
C6A C5A C4A 120.0 . . ? 
C5A C6A C1A 120.0 . . ? 
C2A' C1A' C6A' 120.0 . . ? 
C2A' C1A' S1 123(4) . . ? 
C6A' C1A' S1 117(4) . . ? 
C1A' C2A' C3A' 120.0 . . ? 
C4A' C3A' C2A' 120.0 . . ? 
C3A' C4A' C5A' 120.0 . . ? 
C4A' C5A' C6A' 120.0 . . ? 
C5A' C6A' C1A' 120.0 . . ? 
C2B C1B C6B 120.0 . . ? 
C2B C1B S2 120.4(11) . . ? 
C6B C1B S2 119.6(11) . . ? 
C1B C2B C3B 120.0 . . ? 
C4B C3B C2B 120.0 . . ? 
C5B C4B C3B 120.0 . . ? 
C4B C5B C6B 120.0 . . ? 
C5B C6B C1B 120.0 . . ? 
C2C C1C C6C 120.0 . . ? 
C2C C1C S3 120.2(12) . . ? 
C6C C1C S3 119.8(12) . . ? 
C1C C2C C3C 120.0 . . ? 
C2C C3C C4C 120.0 . . ? 
C5C C4C C3C 120.0 . . ? 
C4C C5C C6C 120.0 . . ? 
C5C C6C C1C 120.0 . . ? 
C2C' C1C' C6C' 120.0 . . ? 
C2C' C1C' S3 121.2(11) . . ? 
C6C' C1C' S3 118.6(11) . . ? 
C1C' C2C' C3C' 120.0 . . ? 
C4C' C3C' C2C' 120.0 . . ? 
C3C' C4C' C5C' 120.0 . . ? 
C6C' C5C' C4C' 120.0 . . ? 
C5C' C6C' C1C' 120.0 . . ? 
C2D C1D C6D 120.0 . . ? 
C2D C1D S4 118.5(13) . . ? 
C6D C1D S4 121.5(13) . . ? 
C3D C2D C1D 120.0 . . ? 
C2D C3D C4D 120.0 . . ? 
C5D C4D C3D 120.0 . . ? 
C4D C5D C6D 120.0 . . ? 
C5D C6D C1D 120.0 . . ? 
 
_diffrn_measured_fraction_theta_max    0.860 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.860 
_refine_diff_density_max    1.246 
_refine_diff_density_min   -0.818 
_refine_diff_density_rms    0.175 

#==============================================================================
# Additional structures (sections 5-10 and associated data_? identifiers)
# may be added at this point.
#==============================================================================
data_gowry2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C44.25 H38.50 Cl0.50 N4 O S4 Zn2' 
_chemical_formula_weight          919.00 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'triclinic' 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    13.6823(3) 
_cell_length_b                    19.7171(3) 
_cell_length_c                    20.2532(4) 
_cell_angle_alpha                 65.093(1) 
_cell_angle_beta                  71.897(1) 
_cell_angle_gamma                 73.909(1) 
_cell_volume                      4642.01(15) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     5860
_cell_measurement_theta_min       1.66
_cell_measurement_theta_max       25.0
 
_exptl_crystal_description        'big blocks'
_exptl_crystal_colour             'yellow, cut'
_exptl_crystal_size_max           0.33
_exptl_crystal_size_mid           0.33
_exptl_crystal_size_min           0.18
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.315 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1890 
_exptl_absorpt_coefficient_mu     1.278 
_exptl_absorpt_correction_type    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.6005
_exptl_absorpt_correction_T_max   0.7872
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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        'Siemens SMART CCD System'
_diffrn_measurement_method        'frames \w scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             29776 
_diffrn_reflns_av_R_equivalents   0.0605 
_diffrn_reflns_av_sigmaI/netI     0.0623 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -23 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          1.66 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              15334 
_reflns_number_gt                 11427 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART (Siemens, 1996)' 
_computing_cell_refinement        'SAINT (Siemens, 1996)' 
_computing_data_reduction         'SAINT (Siemens, 1996)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXTL (Siemens, 1996)' 
_computing_molecular_graphics     'SHELXTL (Siemens, 1996)'  
_computing_publication_material   'SHELXTL (Siemens, 1996)'  
 
_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^)+(0.0731P)^2^+29.1946P] 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      SHELXL 
_refine_ls_extinction_coef        0.00042(17) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          15334 
_refine_ls_number_parameters      686 
_refine_ls_number_restraints      7 
_refine_ls_R_factor_all           0.1345 
_refine_ls_R_factor_gt            0.1023 
_refine_ls_wR_factor_ref          0.2549 
_refine_ls_wR_factor_gt           0.2337 
_refine_ls_goodness_of_fit_ref    1.132 
_refine_ls_restrained_S_all       1.132 
_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 0.74717(8) 0.78478(6) 1.16089(6) 0.0528(3) Uani 1 1 d . A . 
Zn2 Zn 0.73929(7) 0.17888(6) 1.25243(5) 0.0488(3) Uani 1 1 d . . . 
Zn3 Zn 0.74193(7) 0.26276(5) 0.66707(5) 0.0420(3) Uani 1 1 d . . . 
Zn4 Zn 0.75219(7) -0.34393(5) 0.75811(5) 0.0466(3) Uani 1 1 d . . . 
S1 S 0.9042(2) 0.8182(2) 1.09284(17) 0.0886(10) Uani 1 1 d . . . 
S2 S 0.58580(19) 0.84081(16) 1.13813(16) 0.0679(7) Uani 1 1 d . . . 
S3 S 0.89568(19) 0.11116(17) 1.27801(15) 0.0693(7) Uani 1 1 d . . . 
S4 S 0.58069(18) 0.14949(15) 1.32068(14) 0.0594(6) Uani 1 1 d . . . 
S5 S 0.89816(18) 0.29642(15) 0.59595(14) 0.0580(6) Uani 1 1 d . . . 
S6 S 0.58319(18) 0.31503(13) 0.63775(14) 0.0570(6) Uani 1 1 d . . . 
S7 S 0.59298(18) -0.35502(14) 0.83638(15) 0.0607(6) Uani 1 1 d . . . 
S8 S 0.9099(2) -0.41532(16) 0.77602(16) 0.0708(7) Uani 1 1 d . . . 
N1 N 0.7463(6) 0.7632(5) 1.2718(4) 0.058(2) Uani 1 1 d . . . 
N2 N 0.7479(5) 0.6732(4) 1.6493(4) 0.0476(16) Uani 1 1 d . . . 
N3 N 0.7481(6) 0.6722(4) 1.1750(4) 0.0556(19) Uani 1 1 d . . . 
N4 N 0.7427(6) 0.2934(4) 1.2300(4) 0.0507(17) Uani 1 1 d . A . 
N5 N 0.7375(6) 0.1923(4) 1.1445(4) 0.0535(18) Uani 1 1 d . . . 
N6 N 0.7381(5) 0.2511(4) 0.7749(4) 0.0487(17) Uani 1 1 d . . . 
N7 N 0.7496(5) 0.1486(4) 0.6863(4) 0.0439(16) Uani 1 1 d . . . 
N8 N 0.7579(5) -0.2311(4) 0.7375(4) 0.0480(17) Uani 1 1 d . . . 
C1 C 0.8290(8) 0.7656(7) 1.2924(6) 0.073(3) Uani 1 1 d . A . 
H1 H 0.8880 0.7797 1.2553 0.087 Uiso 1 1 calc R . . 
C2 C 0.8319(8) 0.7487(7) 1.3652(6) 0.076(3) Uani 1 1 d . . . 
H2 H 0.8913 0.7518 1.3762 0.091 Uiso 1 1 calc R A . 
C3 C 0.7452(6) 0.7268(5) 1.4219(5) 0.052(2) Uani 1 1 d . A . 
C4 C 0.6592(7) 0.7250(6) 1.4002(5) 0.062(3) Uani 1 1 d . . . 
H4 H 0.5992 0.7107 1.4359 0.075 Uiso 1 1 calc R A . 
C5 C 0.6627(8) 0.7442(6) 1.3260(6) 0.068(3) Uani 1 1 d . A . 
H5 H 0.6033 0.7440 1.3130 0.082 Uiso 1 1 calc R . . 
C6 C 0.6596(7) 0.7057(5) 1.6242(5) 0.052(2) Uani 1 1 d . . . 
H6 H 0.5988 0.7166 1.6573 0.063 Uiso 1 1 calc R . . 
C7 C 0.6549(7) 0.7235(5) 1.5514(5) 0.053(2) Uani 1 1 d . A . 
H7 H 0.5923 0.7464 1.5362 0.064 Uiso 1 1 calc R . . 
C8 C 0.7449(7) 0.7070(5) 1.5009(4) 0.047(2) Uani 1 1 d . . . 
C9 C 0.8355(7) 0.6733(6) 1.5277(5) 0.066(3) Uani 1 1 d . A . 
H9 H 0.8975 0.6609 1.4963 0.079 Uiso 1 1 calc R . . 
C10 C 0.8331(7) 0.6583(6) 1.6014(5) 0.067(3) Uani 1 1 d . . . 
H10 H 0.8949 0.6366 1.6179 0.080 Uiso 1 1 calc R A . 
C11 C 0.6614(8) 0.6410(6) 1.2095(6) 0.067(3) Uani 1 1 d . A . 
H11 H 0.6008 0.6702 1.2267 0.080 Uiso 1 1 calc R . . 
C12 C 0.6581(7) 0.5687(6) 1.2203(6) 0.063(3) Uani 1 1 d . . . 
H12 H 0.5959 0.5498 1.2446 0.075 Uiso 1 1 calc R A . 
C13 C 0.7459(7) 0.5228(5) 1.1958(5) 0.053(2) Uani 1 1 d . A . 
C14 C 0.8358(8) 0.5561(6) 1.1579(6) 0.071(3) Uani 1 1 d . . . 
H14 H 0.8969 0.5285 1.1390 0.085 Uiso 1 1 calc R A . 
C15 C 0.8331(8) 0.6291(6) 1.1488(6) 0.072(3) Uani 1 1 d . A . 
H15 H 0.8933 0.6503 1.1230 0.086 Uiso 1 1 calc R . . 
C16 C 0.6544(8) 0.3438(5) 1.2338(5) 0.061(2) Uani 1 1 d . . . 
H16 H 0.5913 0.3277 1.2453 0.073 Uiso 1 1 calc R . . 
C17 C 0.6524(7) 0.4181(6) 1.2214(6) 0.060(2) Uani 1 1 d . A . 
H17 H 0.5893 0.4516 1.2220 0.072 Uiso 1 1 calc R . . 
C18 C 0.7450(7) 0.4435(5) 1.2080(4) 0.048(2) Uani 1 1 d . . . 
C19 C 0.8368(7) 0.3903(6) 1.2053(5) 0.060(2) Uani 1 1 d . A . 
H19 H 0.9009 0.4039 1.1963 0.071 Uiso 1 1 calc R . . 
C20 C 0.8315(7) 0.3181(6) 1.2158(5) 0.059(2) Uani 1 1 d . . . 
H20 H 0.8937 0.2840 1.2129 0.071 Uiso 1 1 calc R A . 
C21 C 0.8175(8) 0.1599(6) 1.1032(5) 0.071(3) Uani 1 1 d . . . 
H21 H 0.8742 0.1301 1.1239 0.085 Uiso 1 1 calc R . . 
C22 C 0.8196(8) 0.1689(6) 1.0315(6) 0.075(3) Uani 1 1 d . . . 
H22 H 0.8764 0.1451 1.0048 0.090 Uiso 1 1 calc R . . 
C23 C 0.7361(6) 0.2137(5) 0.9998(4) 0.048(2) Uani 1 1 d . . . 
C24 C 0.6534(7) 0.2472(5) 1.0419(5) 0.056(2) Uani 1 1 d . . . 
H24 H 0.5961 0.2776 1.0222 0.067 Uiso 1 1 calc R . . 
C25 C 0.6567(7) 0.2348(6) 1.1137(5) 0.058(2) Uani 1 1 d . . . 
H25 H 0.6002 0.2571 1.1419 0.069 Uiso 1 1 calc R . . 
C26 C 0.8228(7) 0.2521(6) 0.7945(5) 0.063(3) Uani 1 1 d . . . 
H26 H 0.8837 0.2606 0.7577 0.075 Uiso 1 1 calc R . . 
C27 C 0.8248(7) 0.2413(7) 0.8654(5) 0.069(3) Uani 1 1 d . . . 
H27 H 0.8852 0.2440 0.8755 0.083 Uiso 1 1 calc R . . 
C28 C 0.7364(6) 0.2265(5) 0.9221(5) 0.049(2) Uani 1 1 d . . . 
C29 C 0.6490(7) 0.2234(5) 0.9027(5) 0.054(2) Uani 1 1 d . . . 
H29 H 0.5879 0.2127 0.9388 0.064 Uiso 1 1 calc R . . 
C30 C 0.6542(7) 0.2363(5) 0.8295(5) 0.053(2) Uani 1 1 d . . . 
H30 H 0.5948 0.2346 0.8176 0.064 Uiso 1 1 calc R . . 
C31 C 0.8389(7) 0.1045(5) 0.6685(5) 0.053(2) Uani 1 1 d . . . 
H31 H 0.9002 0.1247 0.6496 0.063 Uiso 1 1 calc R . . 
C32 C 0.8451(7) 0.0309(5) 0.6765(5) 0.056(2) Uani 1 1 d . . . 
H32 H 0.9091 0.0029 0.6623 0.067 Uiso 1 1 calc R . . 
C33 C 0.7555(6) -0.0019(5) 0.7061(5) 0.048(2) Uani 1 1 d . . . 
C34 C 0.6624(7) 0.0445(5) 0.7258(5) 0.054(2) Uani 1 1 d . . . 
H34 H 0.6000 0.0257 0.7457 0.064 Uiso 1 1 calc R . . 
C35 C 0.6634(6) 0.1178(5) 0.7159(5) 0.049(2) Uani 1 1 d . . . 
H35 H 0.6010 0.1471 0.7306 0.059 Uiso 1 1 calc R . . 
C36 C 0.8399(7) -0.2102(5) 0.7419(5) 0.057(2) Uani 1 1 d . . . 
H36 H 0.8985 -0.2469 0.7522 0.068 Uiso 1 1 calc R . . 
C37 C 0.8419(7) -0.1376(5) 0.7320(6) 0.063(3) Uani 1 1 d . . . 
H37 H 0.9008 -0.1261 0.7361 0.076 Uiso 1 1 calc R . . 
C38 C 0.7570(6) -0.0810(5) 0.7158(5) 0.0453(19) Uani 1 1 d . . . 
C39 C 0.6714(7) -0.1019(5) 0.7102(6) 0.060(2) Uani 1 1 d . . . 
H39 H 0.6124 -0.0660 0.6994 0.071 Uiso 1 1 calc R . . 
C40 C 0.6750(7) -0.1764(5) 0.7210(6) 0.059(2) Uani 1 1 d . . . 
H40 H 0.6176 -0.1894 0.7166 0.071 Uiso 1 1 calc R . . 
C1A C 0.8752(13) 0.8950(8) 1.0130(7) 0.094(3) Uiso 0.55 1 d PG A 1 
C2A C 0.9124(11) 0.8924(7) 0.9418(9) 0.094(3) Uiso 0.55 1 d PG A 1 
H2A H 0.9555 0.8491 0.9351 0.113 Uiso 0.55 1 calc PR A 1 
C3A C 0.8851(12) 0.9546(9) 0.8807(7) 0.094(3) Uiso 0.55 1 d PG A 1 
H3A H 0.9099 0.9529 0.8330 0.113 Uiso 0.55 1 calc PR A 1 
C4A C 0.8206(12) 1.0194(7) 0.8907(7) 0.094(3) Uiso 0.55 1 d PG A 1 
H4A H 0.8024 1.0610 0.8498 0.113 Uiso 0.55 1 calc PR A 1 
C5A C 0.7835(11) 1.0219(7) 0.9619(9) 0.094(3) Uiso 0.55 1 d PG A 1 
H5A H 0.7404 1.0652 0.9687 0.113 Uiso 0.55 1 calc PR A 1 
C6A C 0.8108(12) 0.9597(9) 1.0231(7) 0.094(3) Uiso 0.55 1 d PG A 1 
H6A H 0.7860 0.9614 1.0707 0.113 Uiso 0.55 1 calc PR A 1 
C1A' C 0.8791(17) 0.9062(10) 1.0147(10) 0.107(4) Uiso 0.45 1 d PG A 2 
C2A' C 0.9408(15) 0.9610(13) 0.9914(11) 0.107(4) Uiso 0.45 1 d PG A 2 
H2A' H 0.9869 0.9555 1.0194 0.129 Uiso 0.45 1 calc PR A 2 
C3A' C 0.9336(15) 1.0241(11) 0.9261(12) 0.107(4) Uiso 0.45 1 d PG A 2 
H3A' H 0.9748 1.0608 0.9105 0.129 Uiso 0.45 1 calc PR A 2 
C4A' C 0.8647(17) 1.0323(10) 0.8842(10) 0.107(4) Uiso 0.45 1 d PG A 2 
H4A' H 0.8599 1.0746 0.8405 0.129 Uiso 0.45 1 calc PR A 2 
C5A' C 0.8030(15) 0.9775(13) 0.9075(11) 0.107(4) Uiso 0.45 1 d PG A 2 
H5A' H 0.7569 0.9830 0.8795 0.129 Uiso 0.45 1 calc PR A 2 
C6A' C 0.8102(15) 0.9144(11) 0.9728(12) 0.107(4) Uiso 0.45 1 d PG A 2 
H6A' H 0.7689 0.8777 0.9884 0.129 Uiso 0.45 1 calc PR A 2 
C1B C 0.5646(9) 0.9347(5) 1.1352(6) 0.130(2) Uiso 1 1 d G A . 
C2B C 0.6111(8) 0.9583(6) 1.1720(6) 0.130(2) Uiso 1 1 d G . . 
H2B H 0.6579 0.9237 1.2006 0.156 Uiso 1 1 calc R A . 
C3B C 0.5877(8) 1.0335(7) 1.1663(6) 0.130(2) Uiso 1 1 d G A . 
H3B H 0.6189 1.0493 1.1910 0.156 Uiso 1 1 calc R . . 
C4B C 0.5177(9) 1.0852(5) 1.1237(6) 0.130(2) Uiso 1 1 d G . . 
H4B H 0.5021 1.1356 1.1199 0.156 Uiso 1 1 calc R A . 
C5B C 0.4712(7) 1.0617(6) 1.0868(6) 0.130(2) Uiso 1 1 d G A . 
H5B H 0.4244 1.0962 1.0583 0.156 Uiso 1 1 calc R . . 
C6B C 0.4946(8) 0.9864(7) 1.0925(6) 0.130(2) Uiso 1 1 d G . . 
H6B H 0.4634 0.9706 1.0679 0.156 Uiso 1 1 calc R A . 
C1C C 0.8541(6) 0.0364(4) 1.3629(4) 0.070(3) Uiso 1 1 d G . . 
C2C C 0.8576(7) 0.0384(5) 1.4299(5) 0.107(4) Uiso 1 1 d G . . 
H2C H 0.8825 0.0779 1.4297 0.128 Uiso 1 1 calc R . . 
C3C C 0.8240(8) -0.0184(6) 1.4970(4) 0.137(6) Uiso 1 1 d G . . 
H3C H 0.8263 -0.0170 1.5419 0.165 Uiso 1 1 calc R . . 
C4C C 0.7868(8) -0.0774(5) 1.4972(5) 0.128(5) Uiso 1 1 d G . . 
H4C H 0.7643 -0.1154 1.5422 0.153 Uiso 1 1 calc R . . 
C5C C 0.7833(8) -0.0795(5) 1.4303(6) 0.136(6) Uiso 1 1 d G . . 
H5C H 0.7585 -0.1189 1.4304 0.163 Uiso 1 1 calc R . . 
C6C C 0.8170(7) -0.0226(5) 1.3631(5) 0.114(5) Uiso 1 1 d G . . 
H6C H 0.8146 -0.0240 1.3183 0.137 Uiso 1 1 calc R . . 
C1D C 0.5738(5) 0.1411(4) 1.4127(3) 0.059(2) Uiso 1 1 d G . . 
C2D C 0.6300(5) 0.1798(4) 1.4277(4) 0.078(3) Uiso 1 1 d G . . 
H2D H 0.6754 0.2099 1.3890 0.093 Uiso 1 1 calc R . . 
C3D C 0.6183(6) 0.1734(5) 1.5007(4) 0.103(4) Uiso 1 1 d G . . 
H3D H 0.6559 0.1993 1.5108 0.124 Uiso 1 1 calc R . . 
C4D C 0.5504(7) 0.1283(5) 1.5586(3) 0.104(4) Uiso 1 1 d G . . 
H4D H 0.5426 0.1240 1.6074 0.125 Uiso 1 1 calc R . . 
C5D C 0.4942(6) 0.0896(4) 1.5436(4) 0.103(4) Uiso 1 1 d G . . 
H5D H 0.4488 0.0594 1.5824 0.124 Uiso 1 1 calc R . . 
C6D C 0.5059(5) 0.0960(4) 1.4707(4) 0.082(3) Uiso 1 1 d G . . 
H6D H 0.4683 0.0701 1.4606 0.098 Uiso 1 1 calc R . . 
C1E C 0.8983(5) 0.2782(4) 0.5160(3) 0.054(2) Uiso 1 1 d G . . 
C2E C 0.9741(5) 0.2220(4) 0.4966(4) 0.072(3) Uiso 1 1 d G . . 
H2E H 1.0240 0.1943 0.5249 0.086 Uiso 1 1 calc R . . 
C3E C 0.9753(6) 0.2072(4) 0.4350(4) 0.091(4) Uiso 1 1 d G . . 
H3E H 1.0260 0.1696 0.4221 0.109 Uiso 1 1 calc R . . 
C4E C 0.9007(7) 0.2485(5) 0.3928(4) 0.108(4) Uiso 1 1 d G . . 
H4E H 0.9015 0.2386 0.3516 0.130 Uiso 1 1 calc R . . 
C5E C 0.8249(6) 0.3047(5) 0.4122(4) 0.118(5) Uiso 1 1 d G . . 
H5E H 0.7750 0.3324 0.3839 0.141 Uiso 1 1 calc R . . 
C6E C 0.8237(5) 0.3195(4) 0.4737(4) 0.081(3) Uiso 1 1 d G . . 
H6E H 0.7729 0.3571 0.4867 0.097 Uiso 1 1 calc R . . 
C1F C 0.5613(5) 0.4136(3) 0.6212(4) 0.054(2) Uiso 1 1 d G . . 
C2F C 0.4716(5) 0.4577(4) 0.5967(4) 0.073(3) Uiso 1 1 d G . . 
H2F H 0.4269 0.4358 0.5882 0.087 Uiso 1 1 calc R . . 
C3F C 0.4486(5) 0.5346(4) 0.5851(4) 0.093(4) Uiso 1 1 d G . . 
H3F H 0.3886 0.5641 0.5687 0.112 Uiso 1 1 calc R . . 
C4F C 0.5154(7) 0.5673(3) 0.5978(5) 0.103(4) Uiso 1 1 d G . . 
H4F H 0.5000 0.6188 0.5900 0.124 Uiso 1 1 calc R . . 
C5F C 0.6051(6) 0.5232(4) 0.6223(5) 0.114(5) Uiso 1 1 d G . . 
H5F H 0.6498 0.5451 0.6308 0.137 Uiso 1 1 calc R . . 
C6F C 0.6280(5) 0.4463(4) 0.6339(4) 0.086(3) Uiso 1 1 d G . . 
H6F H 0.6881 0.4168 0.6503 0.103 Uiso 1 1 calc R . . 
C1G C 0.5650(5) -0.4456(3) 0.8562(4) 0.059(2) Uiso 1 1 d G . . 
C2G C 0.4810(5) -0.4702(4) 0.9144(4) 0.075(3) Uiso 1 1 d G . . 
H2G H 0.4419 -0.4397 0.9415 0.090 Uiso 1 1 calc R . . 
C3G C 0.4555(5) -0.5403(4) 0.9321(4) 0.088(3) Uiso 1 1 d G . . 
H3G H 0.3993 -0.5567 0.9711 0.106 Uiso 1 1 calc R . . 
C4G C 0.5140(6) -0.5857(3) 0.8916(5) 0.091(4) Uiso 1 1 d G . . 
H4G H 0.4969 -0.6326 0.9035 0.109 Uiso 1 1 calc R . . 
C5G C 0.5980(6) -0.5612(4) 0.8334(4) 0.099(4) Uiso 1 1 d G . . 
H5G H 0.6371 -0.5916 0.8063 0.118 Uiso 1 1 calc R . . 
C6G C 0.6235(5) -0.4911(4) 0.8157(4) 0.083(3) Uiso 1 1 d G . . 
H6G H 0.6797 -0.4746 0.7767 0.099 Uiso 1 1 calc R . . 
C1H C 0.8782(9) -0.4860(6) 0.8655(5) 0.135(2) Uiso 1 1 d G . . 
C2H C 0.8792(9) -0.5597(7) 0.8734(6) 0.135(2) Uiso 1 1 d G . . 
H2H H 0.8932 -0.5719 0.8314 0.162 Uiso 1 1 calc R . . 
C3H C 0.8592(9) -0.6153(5) 0.9443(7) 0.135(2) Uiso 1 1 d G . . 
H3H H 0.8599 -0.6646 0.9496 0.162 Uiso 1 1 calc R . . 
C4H C 0.8382(8) -0.5972(6) 1.0072(5) 0.135(2) Uiso 1 1 d G . . 
H4H H 0.8248 -0.6343 1.0546 0.162 Uiso 1 1 calc R . . 
C5H C 0.8372(8) -0.5234(7) 0.9992(6) 0.135(2) Uiso 1 1 d G . . 
H5H H 0.8232 -0.5113 1.0413 0.162 Uiso 1 1 calc R . . 
C6H C 0.8572(9) -0.4679(5) 0.9284(7) 0.135(2) Uiso 1 1 d G . . 
H6H H 0.8565 -0.4185 0.9231 0.162 Uiso 1 1 calc R . . 
C1S C 0.7791(10) -0.243(2) 0.9533(17) 0.132(3) Uiso 0.50 1 d PD . . 
Cl1A Cl 0.9029(11) -0.2779(13) 0.9295(17) 0.132(3) Uiso 0.25 1 d PD . . 
Cl2A Cl 0.6871(13) -0.2744(11) 0.9450(11) 0.132(3) Uiso 0.25 1 d PD . . 
Cl1B Cl 0.6719(12) -0.2781(11) 0.9923(11) 0.132(3) Uiso 0.25 1 d PD . . 
Cl2B Cl 0.8928(11) -0.2950(13) 0.9402(17) 0.132(3) Uiso 0.25 1 d PD . . 
O1S O 0.979(3) -0.557(2) 0.634(2) 0.071(8) Uiso 0.25 1 d P . . 
O2S O 1.073(3) -0.544(2) 0.630(2) 0.084(10) Uiso 0.25 1 d P . . 
O3S O 1.177(2) -0.5476(15) 0.6409(15) 0.059(6) Uiso 0.25 1 d P . . 
O4S O 0.987(3) -0.582(2) 0.676(3) 0.093(11) Uiso 0.25 1 d P . . 
O5S O 1.028(4) -0.538(3) 0.607(3) 0.110(14) Uiso 0.25 1 d P . . 
O6S O 1.005(4) -0.630(3) 0.727(3) 0.071(12) Uiso 0.15 1 d P . . 
O7S O 1.189(4) -0.530(3) 0.582(3) 0.083(14) Uiso 0.15 1 d P . . 
O8S O 0.912(5) -0.570(3) 0.680(4) 0.096(17) Uiso 0.15 1 d P . . 
O9S O 1.100(6) -0.504(4) 0.557(4) 0.12(2) Uiso 0.15 1 d P . . 
O10S O 1.111(7) -0.516(5) 0.643(4) 0.13(2) Uiso 0.15 1 d P . . 
 
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 0.0445(6) 0.0681(7) 0.0511(6) -0.0245(5) -0.0095(5) -0.0145(5) 
Zn2 0.0442(6) 0.0615(7) 0.0440(6) -0.0220(5) -0.0146(4) -0.0044(5) 
Zn3 0.0408(5) 0.0481(6) 0.0430(5) -0.0211(4) -0.0104(4) -0.0081(4) 
Zn4 0.0455(6) 0.0463(6) 0.0508(6) -0.0178(5) -0.0157(4) -0.0060(4) 
S1 0.0487(15) 0.114(3) 0.0732(19) 0.0016(17) -0.0132(13) -0.0269(15) 
S2 0.0440(13) 0.0746(17) 0.0871(19) -0.0300(15) -0.0181(13) -0.0087(12) 
S3 0.0421(13) 0.0877(19) 0.0656(16) -0.0164(14) -0.0181(12) -0.0040(12) 
S4 0.0460(13) 0.0815(17) 0.0554(14) -0.0275(13) -0.0143(11) -0.0104(12) 
S5 0.0457(12) 0.0814(17) 0.0607(14) -0.0365(13) -0.0052(11) -0.0225(12) 
S6 0.0463(12) 0.0547(13) 0.0756(16) -0.0220(12) -0.0235(11) -0.0086(10) 
S7 0.0475(13) 0.0596(15) 0.0710(16) -0.0267(12) -0.0046(11) -0.0082(11) 
S8 0.0500(14) 0.0702(17) 0.0726(17) -0.0118(14) -0.0169(12) 0.0000(12) 
N1 0.046(4) 0.086(6) 0.055(5) -0.031(4) -0.011(4) -0.020(4) 
N2 0.043(4) 0.056(4) 0.048(4) -0.023(3) -0.012(3) -0.005(3) 
N3 0.056(5) 0.065(5) 0.054(5) -0.027(4) -0.015(4) -0.012(4) 
N4 0.050(4) 0.057(4) 0.050(4) -0.024(4) -0.016(3) -0.005(4) 
N5 0.052(4) 0.067(5) 0.048(4) -0.030(4) -0.014(3) -0.002(4) 
N6 0.047(4) 0.055(4) 0.049(4) -0.021(3) -0.013(3) -0.010(3) 
N7 0.039(4) 0.044(4) 0.053(4) -0.022(3) -0.011(3) -0.005(3) 
N8 0.048(4) 0.046(4) 0.054(4) -0.020(3) -0.015(3) -0.008(3) 
C1 0.054(6) 0.114(9) 0.055(6) -0.029(6) -0.005(5) -0.034(6) 
C2 0.052(6) 0.127(10) 0.061(6) -0.030(6) -0.022(5) -0.032(6) 
C3 0.042(5) 0.068(6) 0.057(5) -0.032(5) -0.009(4) -0.014(4) 
C4 0.049(5) 0.099(8) 0.053(6) -0.038(5) 0.000(4) -0.032(5) 
C5 0.052(6) 0.101(8) 0.072(7) -0.042(6) -0.012(5) -0.030(6) 
C6 0.050(5) 0.063(6) 0.050(5) -0.033(4) -0.007(4) -0.003(4) 
C7 0.046(5) 0.063(6) 0.059(6) -0.034(5) -0.010(4) -0.007(4) 
C8 0.053(5) 0.056(5) 0.040(5) -0.021(4) -0.011(4) -0.016(4) 
C9 0.043(5) 0.094(8) 0.060(6) -0.038(6) -0.004(4) -0.003(5) 
C10 0.048(5) 0.098(8) 0.059(6) -0.038(6) -0.013(5) -0.003(5) 
C11 0.055(6) 0.075(7) 0.079(7) -0.042(6) -0.006(5) -0.014(5) 
C12 0.051(5) 0.071(7) 0.070(6) -0.030(5) 0.000(5) -0.024(5) 
C13 0.046(5) 0.072(6) 0.047(5) -0.029(5) -0.013(4) -0.008(4) 
C14 0.053(6) 0.057(6) 0.097(8) -0.031(6) -0.010(5) -0.002(5) 
C15 0.050(6) 0.071(7) 0.093(8) -0.038(6) 0.000(5) -0.015(5) 
C16 0.057(6) 0.061(6) 0.068(6) -0.024(5) -0.015(5) -0.012(5) 
C17 0.045(5) 0.065(6) 0.076(7) -0.034(5) -0.021(5) 0.002(4) 
C18 0.055(5) 0.060(5) 0.039(5) -0.022(4) -0.018(4) -0.006(4) 
C19 0.050(5) 0.068(6) 0.069(6) -0.026(5) -0.021(5) -0.011(5) 
C20 0.053(5) 0.067(6) 0.061(6) -0.023(5) -0.023(5) -0.004(5) 
C21 0.060(6) 0.093(8) 0.057(6) -0.033(6) -0.028(5) 0.016(5) 
C22 0.064(6) 0.097(8) 0.063(6) -0.048(6) -0.022(5) 0.026(6) 
C23 0.038(4) 0.066(6) 0.040(5) -0.024(4) -0.011(4) -0.002(4) 
C24 0.046(5) 0.075(6) 0.050(5) -0.027(5) -0.020(4) 0.003(4) 
C25 0.046(5) 0.076(6) 0.059(6) -0.040(5) -0.020(4) 0.011(5) 
C26 0.043(5) 0.103(8) 0.051(5) -0.032(5) -0.005(4) -0.026(5) 
C27 0.042(5) 0.124(9) 0.052(6) -0.042(6) -0.014(4) -0.012(5) 
C28 0.043(5) 0.057(5) 0.053(5) -0.024(4) -0.016(4) -0.005(4) 
C29 0.041(5) 0.075(6) 0.046(5) -0.025(5) -0.008(4) -0.010(4) 
C30 0.044(5) 0.072(6) 0.049(5) -0.026(5) -0.008(4) -0.015(4) 
C31 0.046(5) 0.050(5) 0.062(6) -0.021(4) -0.007(4) -0.013(4) 
C32 0.040(5) 0.062(6) 0.065(6) -0.034(5) -0.001(4) -0.003(4) 
C33 0.040(5) 0.061(5) 0.057(5) -0.029(4) -0.013(4) -0.012(4) 
C34 0.039(5) 0.055(5) 0.072(6) -0.029(5) -0.012(4) -0.007(4) 
C35 0.039(5) 0.041(5) 0.065(6) -0.029(4) -0.005(4) 0.002(4) 
C36 0.046(5) 0.051(5) 0.077(7) -0.024(5) -0.025(5) -0.001(4) 
C37 0.052(6) 0.060(6) 0.090(7) -0.029(5) -0.025(5) -0.015(5) 
C38 0.042(4) 0.048(5) 0.049(5) -0.017(4) -0.014(4) -0.009(4) 
C39 0.052(5) 0.048(5) 0.090(7) -0.030(5) -0.034(5) 0.003(4) 
C40 0.052(5) 0.056(6) 0.085(7) -0.035(5) -0.026(5) -0.005(4) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Zn1 N1 2.099(7) . ? 
Zn1 N3 2.113(8) . ? 
Zn1 S1 2.265(3) . ? 
Zn1 S2 2.271(3) . ? 
Zn2 N5 2.095(7) . ? 
Zn2 N4 2.119(7) . ? 
Zn2 S4 2.261(3) . ? 
Zn2 S3 2.270(3) . ? 
Zn3 N6 2.082(7) . ? 
Zn3 N7 2.093(6) . ? 
Zn3 S5 2.270(2) . ? 
Zn3 S6 2.275(2) . ? 
Zn4 N2 2.101(7) 1_544 ? 
Zn4 N8 2.104(7) . ? 
Zn4 S7 2.265(3) . ? 
Zn4 S8 2.268(3) . ? 
S1 C1A 1.751(12) . ? 
S1 C1A' 1.824(16) . ? 
S2 C1B 1.771(8) . ? 
S3 C1C 1.782(7) . ? 
S4 C1D 1.775(6) . ? 
S5 C1E 1.801(6) . ? 
S6 C1F 1.780(6) . ? 
S7 C1G 1.782(6) . ? 
S8 C1H 1.770(9) . ? 
N1 C5 1.328(12) . ? 
N1 C1 1.341(11) . ? 
N2 C10 1.318(11) . ? 
N2 C6 1.344(11) . ? 
N2 Zn4 2.101(7) 1_566 ? 
N3 C11 1.342(12) . ? 
N3 C15 1.343(12) . ? 
N4 C20 1.338(11) . ? 
N4 C16 1.341(11) . ? 
N5 C25 1.337(11) . ? 
N5 C21 1.341(11) . ? 
N6 C30 1.323(10) . ? 
N6 C26 1.344(10) . ? 
N7 C35 1.331(10) . ? 
N7 C31 1.335(10) . ? 
N8 C36 1.336(10) . ? 
N8 C40 1.347(11) . ? 
C1 C2 1.378(13) . ? 
C2 C3 1.390(13) . ? 
C3 C4 1.393(12) . ? 
C3 C8 1.478(11) . ? 
C4 C5 1.374(13) . ? 
C6 C7 1.382(12) . ? 
C7 C8 1.394(11) . ? 
C8 C9 1.390(12) . ? 
C9 C10 1.384(13) . ? 
C11 C12 1.359(13) . ? 
C12 C13 1.384(12) . ? 
C13 C14 1.403(13) . ? 
C13 C18 1.482(12) . ? 
C14 C15 1.364(14) . ? 
C16 C17 1.371(13) . ? 
C17 C18 1.397(12) . ? 
C18 C19 1.399(12) . ? 
C19 C20 1.366(13) . ? 
C21 C22 1.379(13) . ? 
C22 C23 1.386(12) . ? 
C23 C24 1.380(11) . ? 
C23 C28 1.484(11) . ? 
C24 C25 1.384(12) . ? 
C26 C27 1.369(12) . ? 
C27 C28 1.384(12) . ? 
C28 C29 1.393(11) . ? 
C29 C30 1.377(12) . ? 
C31 C32 1.371(12) . ? 
C32 C33 1.391(11) . ? 
C33 C34 1.401(11) . ? 
C33 C38 1.484(11) . ? 
C34 C35 1.376(11) . ? 
C36 C37 1.367(12) . ? 
C37 C38 1.383(12) . ? 
C38 C39 1.393(11) . ? 
C39 C40 1.380(12) . ? 
C1A C2A 1.3900 . ? 
C1A C6A 1.3900 . ? 
C2A C3A 1.3900 . ? 
C3A C4A 1.3900 . ? 
C4A C5A 1.3900 . ? 
C5A C6A 1.3900 . ? 
C1A' C2A' 1.3900 . ? 
C1A' C6A' 1.3900 . ? 
C2A' C3A' 1.3900 . ? 
C3A' C4A' 1.3900 . ? 
C4A' C5A' 1.3900 . ? 
C5A' C6A' 1.3900 . ? 
C1B C2B 1.3900 . ? 
C1B C6B 1.3900 . ? 
C2B C3B 1.3900 . ? 
C3B C4B 1.3900 . ? 
C4B C5B 1.3900 . ? 
C5B C6B 1.3900 . ? 
C1C C2C 1.3900 . ? 
C1C C6C 1.3900 . ? 
C2C C3C 1.3900 . ? 
C3C C4C 1.3900 . ? 
C4C C5C 1.3900 . ? 
C5C C6C 1.3900 . ? 
C1D C2D 1.3900 . ? 
C1D C6D 1.3900 . ? 
C2D C3D 1.3900 . ? 
C3D C4D 1.3900 . ? 
C4D C5D 1.3900 . ? 
C5D C6D 1.3900 . ? 
C1E C2E 1.3900 . ? 
C1E C6E 1.3900 . ? 
C2E C3E 1.3900 . ? 
C3E C4E 1.3900 . ? 
C4E C5E 1.3900 . ? 
C5E C6E 1.3900 . ? 
C1F C2F 1.3900 . ? 
C1F C6F 1.3900 . ? 
C2F C3F 1.3900 . ? 
C3F C4F 1.3900 . ? 
C4F C5F 1.3900 . ? 
C5F C6F 1.3900 . ? 
C1G C2G 1.3900 . ? 
C1G C6G 1.3900 . ? 
C2G C3G 1.3900 . ? 
C3G C4G 1.3900 . ? 
C4G C5G 1.3900 . ? 
C5G C6G 1.3900 . ? 
C1H C2H 1.3900 . ? 
C1H C6H 1.3900 . ? 
C2H C3H 1.3900 . ? 
C3H C4H 1.3900 . ? 
C4H C5H 1.3900 . ? 
C5H C6H 1.3900 . ? 
C1S Cl2B 1.62(2) . ? 
C1S Cl1B 1.62(2) . ? 
C1S Cl2A 1.63(2) . ? 
C1S Cl1A 1.64(2) . ? 
Cl2A Cl1B 0.89(2) . ? 
O1S O5S 0.80(5) . ? 
O1S O4S 0.80(4) . ? 
O1S O8S 1.08(6) . ? 
O1S O2S 1.36(6) . ? 
O2S O5S 0.83(5) . ? 
O2S O10S 1.00(8) . ? 
O2S O9S 1.33(8) . ? 
O2S O4S 1.43(5) . ? 
O2S O3S 1.48(5) . ? 
O2S O7S 1.60(6) . ? 
O3S O10S 0.94(8) . ? 
O3S O7S 1.07(5) . ? 
O4S O8S 0.98(6) . ? 
O4S O6S 1.11(5) . ? 
O4S O5S 1.33(6) . ? 
O5S O9S 1.27(8) . ? 
O5S O10S 1.75(9) . ? 
O6S O8S 1.70(8) . ? 
O7S O9S 1.34(8) . ? 
O7S O10S 1.43(9) . ? 
O9S O10S 1.71(11) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
N1 Zn1 N3 97.1(3) . . ? 
N1 Zn1 S1 105.7(2) . . ? 
N3 Zn1 S1 109.5(2) . . ? 
N1 Zn1 S2 110.0(2) . . ? 
N3 Zn1 S2 100.6(2) . . ? 
S1 Zn1 S2 129.28(12) . . ? 
N5 Zn2 N4 97.5(3) . . ? 
N5 Zn2 S4 103.8(2) . . ? 
N4 Zn2 S4 110.2(2) . . ? 
N5 Zn2 S3 108.9(2) . . ? 
N4 Zn2 S3 106.6(2) . . ? 
S4 Zn2 S3 126.15(11) . . ? 
N6 Zn3 N7 98.6(3) . . ? 
N6 Zn3 S5 106.4(2) . . ? 
N7 Zn3 S5 107.88(19) . . ? 
N6 Zn3 S6 111.7(2) . . ? 
N7 Zn3 S6 101.42(19) . . ? 
S5 Zn3 S6 126.97(10) . . ? 
N2 Zn4 N8 96.9(3) 1_544 . ? 
N2 Zn4 S7 111.5(2) 1_544 . ? 
N8 Zn4 S7 99.9(2) . . ? 
N2 Zn4 S8 105.9(2) 1_544 . ? 
N8 Zn4 S8 108.3(2) . . ? 
S7 Zn4 S8 129.31(11) . . ? 
C1A S1 C1A' 8.0(9) . . ? 
C1A S1 Zn1 104.1(6) . . ? 
C1A' S1 Zn1 106.9(7) . . ? 
C1B S2 Zn1 107.2(4) . . ? 
C1C S3 Zn2 100.6(3) . . ? 
C1D S4 Zn2 106.5(2) . . ? 
C1E S5 Zn3 98.1(2) . . ? 
C1F S6 Zn3 107.9(2) . . ? 
C1G S7 Zn4 108.3(2) . . ? 
C1H S8 Zn4 102.9(4) . . ? 
C5 N1 C1 116.4(8) . . ? 
C5 N1 Zn1 120.7(6) . . ? 
C1 N1 Zn1 122.9(6) . . ? 
C10 N2 C6 117.5(8) . . ? 
C10 N2 Zn4 121.3(6) . 1_566 ? 
C6 N2 Zn4 121.0(5) . 1_566 ? 
C11 N3 C15 116.8(8) . . ? 
C11 N3 Zn1 120.7(6) . . ? 
C15 N3 Zn1 122.5(6) . . ? 
C20 N4 C16 116.6(8) . . ? 
C20 N4 Zn2 122.3(6) . . ? 
C16 N4 Zn2 121.1(6) . . ? 
C25 N5 C21 117.4(7) . . ? 
C25 N5 Zn2 121.0(6) . . ? 
C21 N5 Zn2 121.6(6) . . ? 
C30 N6 C26 116.0(7) . . ? 
C30 N6 Zn3 121.7(6) . . ? 
C26 N6 Zn3 122.1(6) . . ? 
C35 N7 C31 117.4(7) . . ? 
C35 N7 Zn3 120.3(5) . . ? 
C31 N7 Zn3 122.3(5) . . ? 
C36 N8 C40 117.1(7) . . ? 
C36 N8 Zn4 123.1(6) . . ? 
C40 N8 Zn4 119.8(6) . . ? 
N1 C1 C2 124.0(9) . . ? 
C1 C2 C3 119.3(8) . . ? 
C2 C3 C4 116.4(8) . . ? 
C2 C3 C8 121.4(8) . . ? 
C4 C3 C8 122.1(8) . . ? 
C5 C4 C3 120.2(9) . . ? 
N1 C5 C4 123.6(9) . . ? 
N2 C6 C7 123.1(8) . . ? 
C6 C7 C8 119.5(8) . . ? 
C9 C8 C7 116.8(8) . . ? 
C9 C8 C3 121.3(8) . . ? 
C7 C8 C3 121.8(8) . . ? 
C10 C9 C8 119.7(8) . . ? 
N2 C10 C9 123.4(9) . . ? 
N3 C11 C12 123.0(9) . . ? 
C11 C12 C13 120.9(9) . . ? 
C12 C13 C14 116.2(9) . . ? 
C12 C13 C18 122.0(8) . . ? 
C14 C13 C18 121.8(8) . . ? 
C15 C14 C13 119.6(9) . . ? 
N3 C15 C14 123.5(9) . . ? 
N4 C16 C17 123.2(9) . . ? 
C16 C17 C18 120.1(9) . . ? 
C17 C18 C19 116.4(8) . . ? 
C17 C18 C13 121.8(8) . . ? 
C19 C18 C13 121.8(8) . . ? 
C20 C19 C18 119.4(9) . . ? 
N4 C20 C19 124.3(9) . . ? 
N5 C21 C22 123.1(9) . . ? 
C21 C22 C23 119.1(9) . . ? 
C24 C23 C22 118.2(8) . . ? 
C24 C23 C28 120.9(7) . . ? 
C22 C23 C28 120.8(8) . . ? 
C23 C24 C25 119.2(8) . . ? 
N5 C25 C24 123.0(8) . . ? 
N6 C26 C27 123.9(8) . . ? 
C26 C27 C28 119.6(8) . . ? 
C27 C28 C29 116.9(8) . . ? 
C27 C28 C23 121.1(7) . . ? 
C29 C28 C23 122.0(8) . . ? 
C30 C29 C28 119.1(8) . . ? 
N6 C30 C29 124.4(8) . . ? 
N7 C31 C32 123.4(8) . . ? 
C31 C32 C33 120.0(8) . . ? 
C32 C33 C34 116.2(8) . . ? 
C32 C33 C38 122.5(8) . . ? 
C34 C33 C38 121.3(7) . . ? 
C35 C34 C33 120.0(8) . . ? 
N7 C35 C34 123.0(7) . . ? 
N8 C36 C37 123.2(8) . . ? 
C36 C37 C38 120.4(8) . . ? 
C37 C38 C39 116.9(8) . . ? 
C37 C38 C33 121.9(7) . . ? 
C39 C38 C33 121.1(7) . . ? 
C40 C39 C38 119.5(8) . . ? 
N8 C40 C39 122.9(8) . . ? 
C2A C1A C6A 120.0 . . ? 
C2A C1A S1 122.6(10) . . ? 
C6A C1A S1 117.4(10) . . ? 
C1A C2A C3A 120.0 . . ? 
C2A C3A C4A 120.0 . . ? 
C5A C4A C3A 120.0 . . ? 
C6A C5A C4A 120.0 . . ? 
C5A C6A C1A 120.0 . . ? 
C2A' C1A' C6A' 120.0 . . ? 
C2A' C1A' S1 118.4(13) . . ? 
C6A' C1A' S1 121.0(13) . . ? 
C1A' C2A' C3A' 120.0 . . ? 
C4A' C3A' C2A' 120.0 . . ? 
C3A' C4A' C5A' 120.0 . . ? 
C6A' C5A' C4A' 120.0 . . ? 
C5A' C6A' C1A' 120.0 . . ? 
C2B C1B C6B 120.0 . . ? 
C2B C1B S2 125.0(7) . . ? 
C6B C1B S2 115.0(7) . . ? 
C3B C2B C1B 120.0 . . ? 
C4B C3B C2B 120.0 . . ? 
C3B C4B C5B 120.0 . . ? 
C6B C5B C4B 120.0 . . ? 
C5B C6B C1B 120.0 . . ? 
C2C C1C C6C 120.0 . . ? 
C2C C1C S3 118.7(5) . . ? 
C6C C1C S3 121.2(5) . . ? 
C3C C2C C1C 120.0 . . ? 
C2C C3C C4C 120.0 . . ? 
C3C C4C C5C 120.0 . . ? 
C6C C5C C4C 120.0 . . ? 
C5C C6C C1C 120.0 . . ? 
C2D C1D C6D 120.0 . . ? 
C2D C1D S4 122.5(4) . . ? 
C6D C1D S4 117.4(4) . . ? 
C1D C2D C3D 120.0 . . ? 
C4D C3D C2D 120.0 . . ? 
C3D C4D C5D 120.0 . . ? 
C6D C5D C4D 120.0 . . ? 
C5D C6D C1D 120.0 . . ? 
C2E C1E C6E 120.0 . . ? 
C2E C1E S5 119.3(4) . . ? 
C6E C1E S5 120.7(4) . . ? 
C1E C2E C3E 120.0 . . ? 
C4E C3E C2E 120.0 . . ? 
C3E C4E C5E 120.0 . . ? 
C6E C5E C4E 120.0 . . ? 
C5E C6E C1E 120.0 . . ? 
C2F C1F C6F 120.0 . . ? 
C2F C1F S6 117.4(4) . . ? 
C6F C1F S6 122.6(4) . . ? 
C1F C2F C3F 120.0 . . ? 
C4F C3F C2F 120.0 . . ? 
C3F C4F C5F 120.0 . . ? 
C4F C5F C6F 120.0 . . ? 
C5F C6F C1F 120.0 . . ? 
C2G C1G C6G 120.0 . . ? 
C2G C1G S7 117.6(4) . . ? 
C6G C1G S7 122.4(4) . . ? 
C3G C2G C1G 120.0 . . ? 
C2G C3G C4G 120.0 . . ? 
C3G C4G C5G 120.0 . . ? 
C6G C5G C4G 120.0 . . ? 
C5G C6G C1G 120.0 . . ? 
C2H C1H C6H 120.0 . . ? 
C2H C1H S8 120.9(8) . . ? 
C6H C1H S8 119.0(8) . . ? 
C3H C2H C1H 120.0 . . ? 
C4H C3H C2H 120.0 . . ? 
C3H C4H C5H 120.0 . . ? 
C6H C5H C4H 120.0 . . ? 
C5H C6H C1H 120.0 . . ? 
Cl2B C1S Cl1B 123(2) . . ? 
Cl2B C1S Cl2A 113(2) . . ? 
Cl1B C1S Cl2A 31.8(9) . . ? 
Cl2B C1S Cl1A 12.4(15) . . ? 
Cl1B C1S Cl1A 135(3) . . ? 
Cl2A C1S Cl1A 122(2) . . ? 
Cl1B Cl2A C1S 73.8(11) . . ? 
Cl2A Cl1B C1S 74.3(12) . . ? 
O5S O1S O4S 112(7) . . ? 
O5S O1S O8S 159(7) . . ? 
O4S O1S O8S 60(5) . . ? 
O5S O1S O2S 34(4) . . ? 
O4S O1S O2S 78(4) . . ? 
O8S O1S O2S 132(5) . . ? 
O5S O2S O10S 144(8) . . ? 
O5S O2S O9S 68(5) . . ? 
O10S O2S O9S 94(6) . . ? 
O5S O2S O1S 33(4) . . ? 
O10S O2S O1S 146(7) . . ? 
O9S O2S O1S 100(5) . . ? 
O5S O2S O4S 66(5) . . ? 
O10S O2S O4S 127(6) . . ? 
O9S O2S O4S 133(5) . . ? 
O1S O2S O4S 33(2) . . ? 
O5S O2S O3S 159(6) . . ? 
O10S O2S O3S 39(5) . . ? 
O9S O2S O3S 92(4) . . ? 
O1S O2S O3S 165(4) . . ? 
O4S O2S O3S 133(4) . . ? 
O5S O2S O7S 118(6) . . ? 
O10S O2S O7S 62(5) . . ? 
O9S O2S O7S 54(4) . . ? 
O1S O2S O7S 148(4) . . ? 
O4S O2S O7S 160(4) . . ? 
O3S O2S O7S 40(2) . . ? 
O10S O3S O7S 91(6) . . ? 
O10S O3S O2S 42(5) . . ? 
O7S O3S O2S 76(4) . . ? 
O1S O4S O8S 74(6) . . ? 
O1S O4S O6S 163(6) . . ? 
O8S O4S O6S 109(6) . . ? 
O1S O4S O5S 34(4) . . ? 
O8S O4S O5S 106(6) . . ? 
O6S O4S O5S 145(5) . . ? 
O1S O4S O2S 69(5) . . ? 
O8S O4S O2S 135(6) . . ? 
O6S O4S O2S 114(5) . . ? 
O5S O4S O2S 35(2) . . ? 
O1S O5S O2S 114(8) . . ? 
O1S O5S O9S 171(9) . . ? 
O2S O5S O9S 75(6) . . ? 
O1S O5S O4S 34(4) . . ? 
O2S O5S O4S 80(5) . . ? 
O9S O5S O4S 154(7) . . ? 
O1S O5S O10S 121(6) . . ? 
O2S O5S O10S 20(5) . . ? 
O9S O5S O10S 67(5) . . ? 
O4S O5S O10S 90(4) . . ? 
O4S O6S O8S 33(3) . . ? 
O3S O7S O9S 114(6) . . ? 
O3S O7S O10S 41(4) . . ? 
O9S O7S O10S 76(5) . . ? 
O3S O7S O2S 64(3) . . ? 
O9S O7S O2S 53(4) . . ? 
O10S O7S O2S 38(3) . . ? 
O4S O8S O1S 46(4) . . ? 
O4S O8S O6S 38(4) . . ? 
O1S O8S O6S 83(5) . . ? 
O5S O9S O2S 37(3) . . ? 
O5S O9S O7S 109(7) . . ? 
O2S O9S O7S 74(5) . . ? 
O5S O9S O10S 70(5) . . ? 
O2S O9S O10S 36(3) . . ? 
O7S O9S O10S 54(4) . . ? 
O3S O10S O2S 99(9) . . ? 
O3S O10S O7S 48(5) . . ? 
O2S O10S O7S 80(6) . . ? 
O3S O10S O9S 95(7) . . ? 
O2S O10S O9S 51(5) . . ? 
O7S O10S O9S 50(4) . . ? 
O3S O10S O5S 112(8) . . ? 
O2S O10S O5S 16(4) . . ? 
O7S O10S O5S 83(5) . . ? 
O9S O10S O5S 43(3) . . ? 
 
_diffrn_measured_fraction_theta_max    0.938 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.938 
_refine_diff_density_max    1.351 
_refine_diff_density_min   -0.730 
_refine_diff_density_rms    0.112