# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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data_Zn-tmtz-sip(1)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H80 N18 O21 S2 Zn3'
_chemical_formula_weight         1697.69

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'
Zn Zn 0.2839 1.4301 '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'


_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.691(2)
_cell_length_b                   14.157(4)
_cell_length_c                   16.055(4)
_cell_angle_alpha                107.408(4)
_cell_angle_beta                 99.937(3)
_cell_angle_gamma                104.264(3)
_cell_volume                     1963.4(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7080
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.3


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_T_max  0.8593
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18976
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.35
_reflns_number_total             7139
_reflns_number_gt                5993
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0921P)²+3.8601P] where P=(Fo²+2Fc²)/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_number_reflns         7139
_refine_ls_number_parameters     517
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_gt          0.1736
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.097
_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 0.80800(5) 0.90897(4) 0.93976(3) 0.02576(18) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.5000 0.5000 0.0320(2) Uani 1 2 d S . .
S1 S 0.98870(13) 0.48582(9) 0.70239(8) 0.0353(3) Uani 1 1 d . . .
O1 O 0.9487(4) 0.8558(3) 0.8765(2) 0.0367(8) Uani 1 1 d . . .
O2 O 1.1745(4) 0.9556(2) 0.9644(2) 0.0392(8) Uani 1 1 d . . .
O3 O 1.5975(3) 0.8350(3) 0.9166(2) 0.0422(9) Uani 1 1 d . . .
O4 O 1.5707(4) 0.7076(3) 0.7887(3) 0.0602(12) Uani 1 1 d . . .
O5 O 1.0761(4) 0.4171(3) 0.6937(3) 0.0533(10) Uani 1 1 d . . .
O6 O 0.8792(5) 0.4626(3) 0.7506(3) 0.0685(13) Uani 1 1 d . . .
O7 O 0.9247(6) 0.4946(3) 0.6175(3) 0.0727(14) Uani 1 1 d . . .
O8 O 0.5740(4) 0.4060(3) 0.3965(2) 0.0452(9) Uani 1 1 d D . .
H1W H 0.658(4) 0.391(4) 0.407(3) 0.054 Uiso 1 1 d D . .
H2W H 0.530(5) 0.365(4) 0.3391(18) 0.054 Uiso 1 1 d D . .
O9 O 0.5997(4) 0.4472(3) 0.5971(3) 0.0454(9) Uani 1 1 d D . .
H3W H 0.698(2) 0.468(5) 0.614(3) 0.054 Uiso 1 1 d D . .
H4W H 0.576(5) 0.442(5) 0.647(2) 0.054 Uiso 1 1 d D . .
O10 O 0.8346(5) 0.3659(4) 0.4383(3) 0.0619(12) Uani 1 1 d D . .
H5W H 0.883(6) 0.411(4) 0.4939(18) 0.074 Uiso 1 1 d D . .
H6W H 0.897(6) 0.379(5) 0.405(3) 0.074 Uiso 1 1 d D . .
O11 O 0.5137(18) 0.4804(12) 0.7529(8) 0.127(5) Uani 0.50 1 d P . .
N1 N 0.9563(6) 0.7586(3) 1.1152(3) 0.0488(12) Uani 1 1 d . . .
N2 N 0.9134(7) 0.8274(4) 1.1745(3) 0.0655(15) Uani 1 1 d . . .
N3 N 0.8731(5) 0.8466(3) 1.0401(3) 0.0367(9) Uani 1 1 d . . .
N4 N 0.7373(4) 1.0120(3) 0.7180(3) 0.0367(9) Uani 1 1 d . . .
N5 N 0.6577(6) 1.0616(4) 0.7660(3) 0.0529(13) Uani 1 1 d . . .
N6 N 0.7589(5) 0.9744(3) 0.8398(3) 0.0372(10) Uani 1 1 d . . .
N7 N 0.1143(5) 0.2644(3) 0.4761(3) 0.0379(10) Uani 1 1 d . . .
N8 N 0.1145(5) 0.2292(3) 0.3871(3) 0.0419(10) Uani 1 1 d . . .
N9 N 0.2982(4) 0.3792(3) 0.4653(3) 0.0341(9) Uani 1 1 d . . .
C1 C 1.0125(9) 0.5922(5) 1.0673(4) 0.0599(18) Uani 1 1 d . . .
C2 C 1.1315(9) 0.5848(5) 1.0324(4) 0.0664(19) Uani 1 1 d . . .
C3 C 1.1186(9) 0.4896(5) 0.9650(4) 0.0652(19) Uani 1 1 d . . .
C4 C 1.0266(9) 0.6897(5) 1.1453(4) 0.067(2) Uani 1 1 d . . .
H4A H 0.9814 0.6695 1.1894 0.081 Uiso 1 1 calc R . .
H4B H 1.1304 0.7274 1.1748 0.081 Uiso 1 1 calc R . .
C5 C 1.2721(11) 0.6770(6) 1.0631(7) 0.103(3) Uani 1 1 d . . .
H5A H 1.3275 0.6855 1.1220 0.155 Uiso 1 1 calc R . .
H5B H 1.2471 0.7392 1.0659 0.155 Uiso 1 1 calc R . .
H5C H 1.3305 0.6646 1.0209 0.155 Uiso 1 1 calc R . .
C6 C 1.2516(10) 0.4781(6) 0.9308(5) 0.084(2) Uani 1 1 d . . .
H6A H 1.2987 0.5405 0.9211 0.126 Uiso 1 1 calc R . .
H6B H 1.2206 0.4197 0.8748 0.126 Uiso 1 1 calc R . .
H6C H 1.3199 0.4668 0.9748 0.126 Uiso 1 1 calc R . .
C7 C 0.8642(8) 0.8777(5) 1.1258(4) 0.0571(16) Uani 1 1 d . . .
H7A H 0.8260 0.9311 1.1490 0.069 Uiso 1 1 calc R . .
C8 C 0.9336(7) 0.7718(4) 1.0369(4) 0.0468(14) Uani 1 1 d . . .
H8A H 0.9568 0.7337 0.9862 0.056 Uiso 1 1 calc R . .
C9 C 0.6231(5) 1.0132(4) 0.5668(3) 0.0324(10) Uani 1 1 d . . .
C10 C 0.5271(5) 0.9129(4) 0.5143(3) 0.0331(11) Uani 1 1 d . . .
C11 C 0.4047(6) 0.8994(4) 0.4458(3) 0.0330(10) Uani 1 1 d . . .
C12 C 0.7623(6) 1.0256(4) 0.6340(3) 0.0386(12) Uani 1 1 d . . .
H12A H 0.8075 0.9750 0.6057 0.046 Uiso 1 1 calc R . .
H12B H 0.8313 1.0946 0.6491 0.046 Uiso 1 1 calc R . .
C13 C 0.5523(7) 0.8180(4) 0.5312(4) 0.0547(15) Uani 1 1 d . . .
H13A H 0.5001 0.8026 0.5737 0.082 Uiso 1 1 calc R . .
H13B H 0.6560 0.8318 0.5554 0.082 Uiso 1 1 calc R . .
H13C H 0.5168 0.7593 0.4752 0.082 Uiso 1 1 calc R . .
C14 C 0.3080(7) 0.7895(4) 0.3858(4) 0.0548(15) Uani 1 1 d . . .
H14A H 0.3557 0.7605 0.3414 0.082 Uiso 1 1 calc R . .
H14B H 0.2145 0.7913 0.3558 0.082 Uiso 1 1 calc R . .
H14C H 0.2925 0.7470 0.4222 0.082 Uiso 1 1 calc R . .
C15 C 0.6727(7) 1.0360(5) 0.8375(4) 0.0495(14) Uani 1 1 d . . .
H15A H 0.6280 1.0582 0.8833 0.059 Uiso 1 1 calc R . .
C16 C 0.7961(6) 0.9613(4) 0.7629(3) 0.0374(11) Uani 1 1 d . . .
H16A H 0.8558 0.9217 0.7432 0.045 Uiso 1 1 calc R . .
C17 C 0.0033(6) 0.0995(4) 0.5027(4) 0.0411(12) Uani 1 1 d . . .
C18 C 0.1076(6) 0.0874(4) 0.5669(4) 0.0453(14) Uani 1 1 d . . .
C19 C 0.1033(6) -0.0134(4) 0.5641(4) 0.0433(13) Uani 1 1 d . . .
C20 C 0.0012(6) 0.2092(4) 0.5110(4) 0.0494(14) Uani 1 1 d . . .
H20A H -0.0955 0.2047 0.4782 0.059 Uiso 1 1 calc R . .
H20B H 0.0163 0.2497 0.5742 0.059 Uiso 1 1 calc R . .
C21 C 0.2248(8) 0.1812(5) 0.6401(4) 0.0612(17) Uani 1 1 d . . .
H21A H 0.2499 0.2369 0.6174 0.092 Uiso 1 1 calc R . .
H21B H 0.3112 0.1625 0.6575 0.092 Uiso 1 1 calc R . .
H21C H 0.1875 0.2037 0.6918 0.092 Uiso 1 1 calc R . .
C22 C 0.2142(8) -0.0258(5) 0.6353(5) 0.0643(17) Uani 1 1 d . . .
H22A H 0.3004 -0.0302 0.6146 0.096 Uiso 1 1 calc R . .
H22B H 0.1712 -0.0883 0.6460 0.096 Uiso 1 1 calc R . .
H22C H 0.2414 0.0333 0.6905 0.096 Uiso 1 1 calc R . .
C23 C 0.2270(5) 0.3010(4) 0.3841(3) 0.0363(11) Uani 1 1 d . . .
H23A H 0.2554 0.2986 0.3313 0.044 Uiso 1 1 calc R . .
C24 C 0.2224(6) 0.3533(4) 0.5204(4) 0.0386(12) Uani 1 1 d . . .
H24A H 0.2423 0.3921 0.5817 0.046 Uiso 1 1 calc R . .
C25 C 1.1473(5) 0.7905(3) 0.8592(3) 0.0264(9) Uani 1 1 d . . .
C26 C 1.2986(5) 0.8114(3) 0.8720(3) 0.0290(10) Uani 1 1 d . . .
H26A H 1.3621 0.8779 0.9079 0.035 Uiso 1 1 calc R . .
C27 C 1.3559(5) 0.7347(4) 0.8321(3) 0.0300(10) Uani 1 1 d . . .
C28 C 1.2616(5) 0.6350(3) 0.7796(3) 0.0292(10) Uani 1 1 d . . .
H28A H 1.2992 0.5830 0.7518 0.035 Uiso 1 1 calc R . .
C29 C 1.1114(5) 0.6137(3) 0.7690(3) 0.0278(10) Uani 1 1 d . . .
C30 C 1.0537(5) 0.6911(4) 0.8068(3) 0.0287(10) Uani 1 1 d . . .
H30A H 0.9520 0.6764 0.7970 0.034 Uiso 1 1 calc R . .
C31 C 1.0859(5) 0.8744(3) 0.9036(3) 0.0286(10) Uani 1 1 d . . .
C32 C 1.5208(5) 0.7594(4) 0.8454(4) 0.0362(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.962(3) 1_455 ?
Zn1 O1 1.996(3) . ?
Zn1 O2 2.015(3) 2_777 ?
Zn1 N6 2.123(4) . ?
Zn1 N3 2.133(4) . ?
Zn2 O9 2.111(3) . ?
Zn2 O9 2.111(3) 2_666 ?
Zn2 N9 2.113(4) . ?
Zn2 N9 2.113(4) 2_666 ?
Zn2 O8 2.146(3) 2_666 ?
Zn2 O8 2.146(3) . ?
S1 O5 1.432(4) . ?
S1 O6 1.448(4) . ?
S1 O7 1.451(4) . ?
S1 C29 1.782(4) . ?
O1 C31 1.260(5) . ?
O2 C31 1.251(6) . ?
O2 Zn1 2.015(3) 2_777 ?
O3 C32 1.260(6) . ?
O3 Zn1 1.962(3) 1_655 ?
O4 C32 1.236(6) . ?
O8 H1W 0.897(19) . ?
O8 H2W 0.890(19) . ?
O9 H3W 0.893(19) . ?
O9 H4W 0.891(19) . ?
O10 H5W 0.89(2) . ?
O10 H6W 0.89(2) . ?
N1 C8 1.314(7) . ?
N1 N2 1.346(7) . ?
N1 C4 1.465(7) . ?
N2 C7 1.311(8) . ?
N3 C8 1.324(7) . ?
N3 C7 1.338(7) . ?
N4 C16 1.315(6) . ?
N4 N5 1.354(6) . ?
N4 C12 1.469(6) . ?
N5 C15 1.299(7) . ?
N6 C16 1.319(6) . ?
N6 C15 1.351(6) . ?
N7 C24 1.321(6) . ?
N7 N8 1.366(6) . ?
N7 C20 1.475(6) . ?
N8 C23 1.314(6) . ?
N9 C24 1.320(6) . ?
N9 C23 1.361(6) . ?
C1 C2 1.379(10) . ?
C1 C3 1.383(10) 2_767 ?
C1 C4 1.519(8) . ?
C2 C3 1.415(9) . ?
C2 C5 1.520(11) . ?
C3 C1 1.383(10) 2_767 ?
C3 C6 1.510(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C11 1.392(7) 2_676 ?
C9 C10 1.397(7) . ?
C9 C12 1.511(7) . ?
C10 C11 1.402(7) . ?
C10 C13 1.516(7) . ?
C11 C9 1.392(7) 2_676 ?
C11 C14 1.518(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C19 1.385(8) 2_556 ?
C17 C18 1.395(8) . ?
C17 C20 1.523(7) . ?
C18 C19 1.404(8) . ?
C18 C21 1.516(8) . ?
C19 C17 1.385(8) 2_556 ?
C19 C22 1.510(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C30 1.382(6) . ?
C25 C26 1.388(6) . ?
C25 C31 1.503(6) . ?
C26 C27 1.380(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.387(6) . ?
C27 C32 1.512(6) . ?
C28 C29 1.380(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.380(6) . ?
C30 H30A 0.9300 . ?

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
O3 Zn1 O1 126.23(15) 1_455 . ?
O3 Zn1 O2 99.76(14) 1_455 2_777 ?
O1 Zn1 O2 133.97(14) . 2_777 ?
O3 Zn1 N6 90.75(16) 1_455 . ?
O1 Zn1 N6 88.66(15) . . ?
O2 Zn1 N6 88.92(15) 2_777 . ?
O3 Zn1 N3 93.13(16) 1_455 . ?
O1 Zn1 N3 88.29(15) . . ?
O2 Zn1 N3 91.34(15) 2_777 . ?
N6 Zn1 N3 176.01(17) . . ?
O9 Zn2 O9 180.000(1) . 2_666 ?
O9 Zn2 N9 91.77(15) . . ?
O9 Zn2 N9 88.23(15) 2_666 . ?
O9 Zn2 N9 88.23(15) . 2_666 ?
O9 Zn2 N9 91.77(15) 2_666 2_666 ?
N9 Zn2 N9 180.0(3) . 2_666 ?
O9 Zn2 O8 88.47(16) . 2_666 ?
O9 Zn2 O8 91.53(16) 2_666 2_666 ?
N9 Zn2 O8 88.70(15) . 2_666 ?
N9 Zn2 O8 91.30(15) 2_666 2_666 ?
O9 Zn2 O8 91.53(16) . . ?
O9 Zn2 O8 88.47(16) 2_666 . ?
N9 Zn2 O8 91.30(15) . . ?
N9 Zn2 O8 88.70(15) 2_666 . ?
O8 Zn2 O8 180.000(1) 2_666 . ?
O5 S1 O6 112.7(3) . . ?
O5 S1 O7 113.8(3) . . ?
O6 S1 O7 111.9(3) . . ?
O5 S1 C29 106.8(2) . . ?
O6 S1 C29 106.6(2) . . ?
O7 S1 C29 104.3(2) . . ?
C31 O1 Zn1 130.7(3) . . ?
C31 O2 Zn1 144.5(3) . 2_777 ?
C32 O3 Zn1 124.6(3) . 1_655 ?
Zn2 O8 H1W 124(3) . . ?
Zn2 O8 H2W 133(3) . . ?
H1W O8 H2W 103(3) . . ?
Zn2 O9 H3W 117(3) . . ?
Zn2 O9 H4W 130(4) . . ?
H3W O9 H4W 103(3) . . ?
H5W O10 H6W 104(3) . . ?
C8 N1 N2 109.6(5) . . ?
C8 N1 C4 130.5(5) . . ?
N2 N1 C4 119.7(5) . . ?
C7 N2 N1 102.4(5) . . ?
C8 N3 C7 102.1(4) . . ?
C8 N3 Zn1 131.1(4) . . ?
C7 N3 Zn1 126.9(4) . . ?
C16 N4 N5 109.3(4) . . ?
C16 N4 C12 127.9(4) . . ?
N5 N4 C12 122.5(4) . . ?
C15 N5 N4 103.2(4) . . ?
C16 N6 C15 102.7(4) . . ?
C16 N6 Zn1 129.6(3) . . ?
C15 N6 Zn1 127.6(4) . . ?
C24 N7 N8 109.8(4) . . ?
C24 N7 C20 128.2(5) . . ?
N8 N7 C20 122.0(4) . . ?
C23 N8 N7 102.7(4) . . ?
C24 N9 C23 103.3(4) . . ?
C24 N9 Zn2 127.7(3) . . ?
C23 N9 Zn2 128.4(3) . . ?
C2 C1 C3 121.2(6) . 2_767 ?
C2 C1 C4 119.9(7) . . ?
C3 C1 C4 118.9(7) 2_767 . ?
C1 C2 C3 118.4(7) . . ?
C1 C2 C5 121.3(7) . . ?
C3 C2 C5 120.3(8) . . ?
C1 C3 C2 120.4(7) 2_767 . ?
C1 C3 C6 120.8(6) 2_767 . ?
C2 C3 C6 118.8(7) . . ?
N1 C4 C1 112.2(5) . . ?
N1 C4 H4A 109.2 . . ?
C1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C1 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 N3 115.1(5) . . ?
N2 C7 H7A 122.5 . . ?
N3 C7 H7A 122.5 . . ?
N1 C8 N3 110.8(5) . . ?
N1 C8 H8A 124.6 . . ?
N3 C8 H8A 124.6 . . ?
C11 C9 C10 120.7(4) 2_676 . ?
C11 C9 C12 120.1(5) 2_676 . ?
C10 C9 C12 119.2(4) . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 C13 120.8(5) . . ?
C11 C10 C13 119.2(5) . . ?
C9 C11 C10 119.4(4) 2_676 . ?
C9 C11 C14 121.7(5) 2_676 . ?
C10 C11 C14 118.9(4) . . ?
N4 C12 C9 113.7(4) . . ?
N4 C12 H12A 108.8 . . ?
C9 C12 H12A 108.8 . . ?
N4 C12 H12B 108.8 . . ?
C9 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 N6 114.3(5) . . ?
N5 C15 H15A 122.8 . . ?
N6 C15 H15A 122.8 . . ?
N4 C16 N6 110.6(4) . . ?
N4 C16 H16A 124.7 . . ?
N6 C16 H16A 124.7 . . ?
C19 C17 C18 120.8(5) 2_556 . ?
C19 C17 C20 120.1(6) 2_556 . ?
C18 C17 C20 118.9(5) . . ?
C17 C18 C19 119.4(5) . . ?
C17 C18 C21 121.1(5) . . ?
C19 C18 C21 119.4(6) . . ?
C17 C19 C18 119.8(5) 2_556 . ?
C17 C19 C22 121.1(5) 2_556 . ?
C18 C19 C22 119.1(5) . . ?
N7 C20 C17 113.7(4) . . ?
N7 C20 H20A 108.8 . . ?
C17 C20 H20A 108.8 . . ?
N7 C20 H20B 108.8 . . ?
C17 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 N9 113.9(4) . . ?
N8 C23 H23A 123.1 . . ?
N9 C23 H23A 123.1 . . ?
N9 C24 N7 110.3(5) . . ?
N9 C24 H24A 124.9 . . ?
N7 C24 H24A 124.9 . . ?
C30 C25 C26 119.3(4) . . ?
C30 C25 C31 120.3(4) . . ?
C26 C25 C31 120.4(4) . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 119.7(4) . . ?
C26 C27 C32 120.0(4) . . ?
C28 C27 C32 120.2(4) . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 S1 119.1(3) . . ?
C28 C29 S1 120.0(3) . . ?
C29 C30 C25 119.8(4) . . ?
C29 C30 H30A 120.1 . . ?
C25 C30 H30A 120.1 . . ?
O2 C31 O1 125.8(4) . . ?
O2 C31 C25 117.6(4) . . ?
O1 C31 C25 116.6(4) . . ?
O4 C32 O3 125.2(4) . . ?
O4 C32 C27 120.3(4) . . ?
O3 C32 C27 114.5(4) . . ?

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
O3 Zn1 O1 C31 -150.7(4) 1_455 . . . ?
O2 Zn1 O1 C31 32.2(5) 2_777 . . . ?
N6 Zn1 O1 C31 119.4(4) . . . . ?
N3 Zn1 O1 C31 -58.1(4) . . . . ?
C8 N1 N2 C7 0.9(7) . . . . ?
C4 N1 N2 C7 176.7(6) . . . . ?
O3 Zn1 N3 C8 103.9(5) 1_455 . . . ?
O1 Zn1 N3 C8 -22.3(5) . . . . ?
O2 Zn1 N3 C8 -156.3(5) 2_777 . . . ?
O3 Zn1 N3 C7 -77.7(5) 1_455 . . . ?
O1 Zn1 N3 C7 156.1(5) . . . . ?
O2 Zn1 N3 C7 22.1(5) 2_777 . . . ?
C16 N4 N5 C15 -0.7(6) . . . . ?
C12 N4 N5 C15 -174.8(5) . . . . ?
O3 Zn1 N6 C16 -116.2(5) 1_455 . . . ?
O1 Zn1 N6 C16 10.0(5) . . . . ?
O2 Zn1 N6 C16 144.0(5) 2_777 . . . ?
O3 Zn1 N6 C15 59.5(5) 1_455 . . . ?
O1 Zn1 N6 C15 -174.3(5) . . . . ?
O2 Zn1 N6 C15 -40.3(5) 2_777 . . . ?
C24 N7 N8 C23 0.6(5) . . . . ?
C20 N7 N8 C23 177.8(5) . . . . ?
O9 Zn2 N9 C24 51.7(4) . . . . ?
O9 Zn2 N9 C24 -128.3(4) 2_666 . . . ?
O8 Zn2 N9 C24 -36.8(4) 2_666 . . . ?
O8 Zn2 N9 C24 143.2(4) . . . . ?
O9 Zn2 N9 C23 -117.9(4) . . . . ?
O9 Zn2 N9 C23 62.1(4) 2_666 . . . ?
O8 Zn2 N9 C23 153.6(4) 2_666 . . . ?
O8 Zn2 N9 C23 -26.4(4) . . . . ?
C3 C1 C2 C3 -2.5(10) 2_767 . . . ?
C4 C1 C2 C3 174.8(5) . . . . ?
C3 C1 C2 C5 175.8(7) 2_767 . . . ?
C4 C1 C2 C5 -6.9(9) . . . . ?
C1 C2 C3 C1 2.5(10) . . . 2_767 ?
C5 C2 C3 C1 -175.9(7) . . . 2_767 ?
C1 C2 C3 C6 -175.9(6) . . . . ?
C5 C2 C3 C6 5.8(10) . . . . ?
C8 N1 C4 C1 -27.9(11) . . . . ?
N2 N1 C4 C1 157.3(6) . . . . ?
C2 C1 C4 N1 102.6(7) . . . . ?
C3 C1 C4 N1 -80.1(8) 2_767 . . . ?
N1 N2 C7 N3 -0.3(8) . . . . ?
C8 N3 C7 N2 -0.5(8) . . . . ?
Zn1 N3 C7 N2 -179.2(4) . . . . ?
N2 N1 C8 N3 -1.3(7) . . . . ?
C4 N1 C8 N3 -176.5(6) . . . . ?
C7 N3 C8 N1 1.0(7) . . . . ?
Zn1 N3 C8 N1 179.7(4) . . . . ?
C11 C9 C10 C11 2.6(8) 2_676 . . . ?
C12 C9 C10 C11 -174.1(4) . . . . ?
C11 C9 C10 C13 -176.7(5) 2_676 . . . ?
C12 C9 C10 C13 6.7(7) . . . . ?
C9 C10 C11 C9 -2.5(8) . . . 2_676 ?
C13 C10 C11 C9 176.7(5) . . . 2_676 ?
C9 C10 C11 C14 176.0(5) . . . . ?
C13 C10 C11 C14 -4.8(7) . . . . ?
C16 N4 C12 C9 137.8(5) . . . . ?
N5 N4 C12 C9 -49.3(7) . . . . ?
C11 C9 C12 N4 105.4(5) 2_676 . . . ?
C10 C9 C12 N4 -78.0(6) . . . . ?
N4 N5 C15 N6 1.0(7) . . . . ?
C16 N6 C15 N5 -0.9(7) . . . . ?
Zn1 N6 C15 N5 -177.5(4) . . . . ?
N5 N4 C16 N6 0.2(6) . . . . ?
C12 N4 C16 N6 173.8(5) . . . . ?
C15 N6 C16 N4 0.4(6) . . . . ?
Zn1 N6 C16 N4 176.9(3) . . . . ?
C19 C17 C18 C19 -0.6(8) 2_556 . . . ?
C20 C17 C18 C19 175.1(4) . . . . ?
C19 C17 C18 C21 179.9(5) 2_556 . . . ?
C20 C17 C18 C21 -4.4(7) . . . . ?
C17 C18 C19 C17 0.6(8) . . . 2_556 ?
C21 C18 C19 C17 -179.9(5) . . . 2_556 ?
C17 C18 C19 C22 -178.5(5) . . . . ?
C21 C18 C19 C22 1.0(8) . . . . ?
C24 N7 C20 C17 -120.3(6) . . . . ?
N8 N7 C20 C17 63.1(7) . . . . ?
C19 C17 C20 N7 -104.1(6) 2_556 . . . ?
C18 C17 C20 N7 80.2(6) . . . . ?
N7 N8 C23 N9 0.2(6) . . . . ?
C24 N9 C23 N8 -0.8(6) . . . . ?
Zn2 N9 C23 N8 170.7(3) . . . . ?
C23 N9 C24 N7 1.2(5) . . . . ?
Zn2 N9 C24 N7 -170.5(3) . . . . ?
N8 N7 C24 N9 -1.1(6) . . . . ?
C20 N7 C24 N9 -178.1(5) . . . . ?
C30 C25 C26 C27 0.9(7) . . . . ?
C31 C25 C26 C27 179.5(4) . . . . ?
C25 C26 C27 C28 -0.9(7) . . . . ?
C25 C26 C27 C32 178.9(4) . . . . ?
C26 C27 C28 C29 -0.8(7) . . . . ?
C32 C27 C28 C29 179.4(4) . . . . ?
C27 C28 C29 C30 2.7(7) . . . . ?
C27 C28 C29 S1 -179.6(4) . . . . ?
O5 S1 C29 C30 -164.3(4) . . . . ?
O6 S1 C29 C30 -43.5(5) . . . . ?
O7 S1 C29 C30 75.0(5) . . . . ?
O5 S1 C29 C28 18.0(5) . . . . ?
O6 S1 C29 C28 138.7(4) . . . . ?
O7 S1 C29 C28 -102.8(4) . . . . ?
C28 C29 C30 C25 -2.7(7) . . . . ?
S1 C29 C30 C25 179.5(4) . . . . ?
C26 C25 C30 C29 0.9(7) . . . . ?
C31 C25 C30 C29 -177.6(4) . . . . ?
Zn1 O2 C31 O1 6.6(9) 2_777 . . . ?
Zn1 O2 C31 C25 -172.7(4) 2_777 . . . ?
Zn1 O1 C31 O2 -26.4(7) . . . . ?
Zn1 O1 C31 C25 153.0(3) . . . . ?
C30 C25 C31 O2 165.7(4) . . . . ?
C26 C25 C31 O2 -12.9(6) . . . . ?
C30 C25 C31 O1 -13.8(6) . . . . ?
C26 C25 C31 O1 167.7(4) . . . . ?
Zn1 O3 C32 O4 15.5(8) 1_655 . . . ?
Zn1 O3 C32 C27 -164.1(3) 1_655 . . . ?
C26 C27 C32 O4 -154.7(5) . . . . ?
C28 C27 C32 O4 25.1(8) . . . . ?
C26 C27 C32 O3 25.0(7) . . . . ?
C28 C27 C32 O3 -155.2(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
O8 H1W O10 0.897(19) 1.84(2) 2.739(6) 176(5) .
O8 H2W O4 0.890(19) 1.94(2) 2.825(5) 172(5) 2_766
O9 H3W O7 0.893(19) 2.12(2) 2.992(7) 165(5) .
O9 H4W O11 0.891(19) 1.87(3) 2.717(11) 157(6) .
O10 H5W O7 0.89(2) 1.89(2) 2.751(6) 161(5) .
O10 H6W O7 0.89(2) 2.32(4) 3.107(7) 146(5) 2_766

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.740
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 976274'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Zn-tmtz-sip(2)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H58 N12 O20 S2 Zn3'
_chemical_formula_weight         1383.29

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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8033(17)
_cell_length_b                   12.462(2)
_cell_length_c                   13.8706(14)
_cell_angle_alpha                65.881(14)
_cell_angle_beta                 74.327(16)
_cell_angle_gamma                86.14(2)
_cell_volume                     1487.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5076
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.3


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4975
_exptl_absorpt_correction_T_max  0.8766
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14181
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5398
_reflns_number_gt                3855
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0698P)²+2.7320P] where P=(Fo²+2Fc²)/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_number_reflns         5398
_refine_ls_number_parameters     404
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1701
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.5000 1.0000 0.0000 0.0382(3) Uani 1 2 d S . .
Zn2 Zn 0.62452(6) 0.06817(6) 0.55577(5) 0.0343(2) Uani 1 1 d . . .
S1 S 0.01871(15) -0.21595(14) 0.99805(12) 0.0386(4) Uani 1 1 d . . .
O1 O 0.4288(4) 0.0378(4) 0.6463(3) 0.0386(10) Uani 1 1 d . . .
O2 O 0.3531(4) 0.0595(3) 0.5024(3) 0.0346(9) Uani 1 1 d . . .
O3 O -0.1772(4) 0.0861(4) 0.5689(4) 0.0460(11) Uani 1 1 d . . .
O4 O -0.3059(4) -0.0550(4) 0.7126(3) 0.0534(12) Uani 1 1 d . . .
O5 O -0.1296(4) -0.2178(5) 1.0526(4) 0.0653(14) Uani 1 1 d . . .
O6 O 0.1104(6) -0.1654(5) 1.0353(4) 0.0799(18) Uani 1 1 d . . .
O7 O 0.0635(6) -0.3288(4) 0.9978(4) 0.0719(15) Uani 1 1 d . . .
O8 O 1.7065(4) 0.9767(4) 0.0284(4) 0.0514(11) Uani 1 1 d D . .
H1W H 1.773(5) 1.033(3) 0.007(5) 0.062 Uiso 1 1 d D . .
H2W H 1.753(5) 0.911(3) 0.045(6) 0.062 Uiso 1 1 d D . .
O9 O 1.4660(5) 1.1223(4) 0.0717(4) 0.0552(12) Uani 1 1 d D . .
H3W H 1.418(6) 1.101(5) 0.142(2) 0.066 Uiso 1 1 d D . .
H4W H 1.497(7) 1.196(3) 0.051(4) 0.066 Uiso 1 1 d D . .
O10 O 0.3710(8) -0.3254(7) 0.9894(8) 0.101(3) Uani 0.75 1 d P . .
O11 O 0.340(5) -0.425(3) 0.984(2) 0.153(15) Uani 0.25 1 d P . .
N1 N 1.2981(6) 0.7250(5) 0.3050(4) 0.0511(14) Uani 1 1 d . . .
N2 N 1.4091(6) 0.7533(5) 0.3323(4) 0.0559(15) Uani 1 1 d . . .
N3 N 1.4184(5) 0.8627(4) 0.1558(4) 0.0385(12) Uani 1 1 d . . .
N4 N 0.7619(6) 0.3618(5) 0.2687(4) 0.0526(15) Uani 1 1 d . . .
N5 N 0.6444(6) 0.3391(5) 0.2440(5) 0.0596(16) Uani 1 1 d . . .
N6 N 0.6510(5) 0.2115(4) 0.4118(4) 0.0392(12) Uani 1 1 d . . .
C1 C 1.1050(8) 0.5842(6) 0.3425(5) 0.0545(18) Uani 1 1 d . . .
C2 C 1.1637(7) 0.5030(6) 0.2985(6) 0.0589(19) Uani 1 1 d . . .
C3 C 1.0837(7) 0.4597(6) 0.2516(6) 0.0558(18) Uani 1 1 d . . .
C4 C 0.9482(7) 0.4956(5) 0.2505(5) 0.0466(16) Uani 1 1 d . . .
C5 C 0.8868(7) 0.5710(5) 0.2996(5) 0.0487(16) Uani 1 1 d . . .
C6 C 0.9670(8) 0.6166(5) 0.3437(5) 0.0521(17) Uani 1 1 d . . .
C7 C 1.1929(9) 0.6334(7) 0.3908(6) 0.0749(18) Uani 1 1 d . . .
H7A H 1.1308 0.6665 0.4379 0.090 Uiso 1 1 calc RD . .
H7B H 1.2415 0.5701 0.4353 0.090 Uiso 1 1 calc R . .
C8 C 1.3142(9) 0.4666(9) 0.2978(9) 0.109(4) Uani 1 1 d . . .
H8A H 1.3327 0.4590 0.3648 0.163 Uiso 1 1 calc R . .
H8B H 1.3791 0.5252 0.2368 0.163 Uiso 1 1 calc R . .
H8C H 1.3263 0.3925 0.2914 0.163 Uiso 1 1 calc R . .
C9 C 1.1447(11) 0.3714(9) 0.2030(9) 0.111(4) Uani 1 1 d . . .
H9A H 1.0689 0.3322 0.1964 0.167 Uiso 1 1 calc R . .
H9B H 1.1950 0.3145 0.2501 0.167 Uiso 1 1 calc R . .
H9C H 1.2085 0.4120 0.1319 0.167 Uiso 1 1 calc R . .
C10 C 0.8649(9) 0.4592(7) 0.1907(6) 0.0749(18) Uani 1 1 d . . .
H10A H 0.8152 0.5258 0.1515 0.090 Uiso 1 1 calc R . .
H10B H 0.9293 0.4347 0.1376 0.090 Uiso 1 1 calc R . .
C11 C 0.7340(8) 0.6035(7) 0.3049(7) 0.081(3) Uani 1 1 d . . .
H11A H 0.6828 0.5863 0.3795 0.121 Uiso 1 1 calc R . .
H11B H 0.6913 0.5588 0.2774 0.121 Uiso 1 1 calc R . .
H11C H 0.7312 0.6859 0.2610 0.121 Uiso 1 1 calc R . .
C12 C 0.9075(11) 0.7092(8) 0.3866(9) 0.107(4) Uani 1 1 d . . .
H12A H 0.9780 0.7717 0.3601 0.160 Uiso 1 1 calc RD . .
H12B H 0.8818 0.6741 0.4653 0.160 Uiso 1 1 calc R . .
H12C H 0.8251 0.7401 0.3616 0.160 Uiso 1 1 calc R . .
C13 C 1.4792(6) 0.8360(6) 0.2390(5) 0.0437(15) Uani 1 1 d . . .
H13A H 1.5635 0.8729 0.2309 0.052 Uiso 1 1 calc R . .
C14 C 1.3041(7) 0.7904(6) 0.2019(5) 0.0476(16) Uani 1 1 d . . .
H14A H 1.2378 0.7866 0.1664 0.057 Uiso 1 1 calc R . .
C15 C 0.5823(7) 0.2495(5) 0.3330(5) 0.0475(16) Uani 1 1 d . . .
H15A H 0.4967 0.2144 0.3412 0.057 Uiso 1 1 calc R . .
C16 C 0.7652(7) 0.2849(6) 0.3673(5) 0.0482(16) Uani 1 1 d . . .
H16A H 0.8365 0.2824 0.4007 0.058 Uiso 1 1 calc R . .
C17 C 0.1879(5) -0.0117(5) 0.6786(4) 0.0292(12) Uani 1 1 d . . .
C18 C 0.0708(5) 0.0122(5) 0.6363(4) 0.0284(12) Uani 1 1 d . . .
H18A H 0.0819 0.0555 0.5617 0.034 Uiso 1 1 calc R . .
C19 C -0.0631(5) -0.0292(5) 0.7064(4) 0.0291(12) Uani 1 1 d . . .
C20 C -0.0787(5) -0.0977(5) 0.8164(4) 0.0326(13) Uani 1 1 d . . .
H20A H -0.1681 -0.1281 0.8625 0.039 Uiso 1 1 calc R . .
C21 C 0.0384(5) -0.1214(5) 0.8585(4) 0.0311(12) Uani 1 1 d . . .
C22 C 0.1713(5) -0.0780(5) 0.7895(5) 0.0333(13) Uani 1 1 d . . .
H22A H 0.2500 -0.0933 0.8176 0.040 Uiso 1 1 calc R . .
C23 C 0.3329(5) 0.0321(5) 0.6034(4) 0.0305(12) Uani 1 1 d . . .
C24 C -0.1901(6) 0.0010(6) 0.6609(5) 0.0364(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O9 2.101(4) . ?
Zn1 O9 2.101(4) 2_875 ?
Zn1 N3 2.113(5) 2_875 ?
Zn1 N3 2.113(5) . ?
Zn1 O8 2.144(4) . ?
Zn1 O8 2.144(4) 2_875 ?
Zn2 O1 1.952(4) . ?
Zn2 N6 2.028(5) . ?
Zn2 O2 2.033(4) 2_656 ?
Zn2 O3 2.036(4) 1_655 ?
Zn2 O4 2.342(4) 1_655 ?
Zn2 C24 2.522(5) 1_655 ?
S1 O6 1.436(5) . ?
S1 O5 1.443(4) . ?
S1 O7 1.446(5) . ?
S1 C21 1.771(5) . ?
O1 C23 1.260(6) . ?
O2 C23 1.260(6) . ?
O2 Zn2 2.033(4) 2_656 ?
O3 C24 1.263(7) . ?
O3 Zn2 2.036(4) 1_455 ?
O4 C24 1.244(7) . ?
O4 Zn2 2.342(4) 1_455 ?
O8 H1W 0.890(19) . ?
O8 H2W 0.885(19) . ?
O9 H3W 0.897(19) . ?
O9 H4W 0.89(2) . ?
O10 O11 1.33(4) . ?
N1 C14 1.312(7) . ?
N1 N2 1.354(7) . ?
N1 C7 1.472(8) . ?
N2 C13 1.317(8) . ?
N3 C14 1.324(7) . ?
N3 C13 1.352(7) . ?
N4 C16 1.318(8) . ?
N4 N5 1.363(7) . ?
N4 C10 1.472(8) . ?
N5 C15 1.304(8) . ?
N6 C16 1.332(7) . ?
N6 C15 1.344(7) . ?
C1 C6 1.384(10) . ?
C1 C2 1.401(10) . ?
C1 C7 1.512(9) . ?
C2 C3 1.397(10) . ?
C2 C8 1.512(10) . ?
C3 C4 1.374(9) . ?
C3 C9 1.523(10) . ?
C4 C5 1.392(9) . ?
C4 C10 1.511(9) . ?
C5 C6 1.386(9) . ?
C5 C11 1.515(9) . ?
C6 C12 1.519(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C22 1.385(7) . ?
C17 C18 1.388(7) . ?
C17 C23 1.499(7) . ?
C18 C19 1.388(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.381(7) . ?
C19 C24 1.502(7) . ?
C20 C21 1.385(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.380(7) . ?
C22 H22A 0.9300 . ?
C24 Zn2 2.522(5) 1_455 ?

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
O9 Zn1 O9 180.00(12) . 2_875 ?
O9 Zn1 N3 90.10(18) . 2_875 ?
O9 Zn1 N3 89.90(18) 2_875 2_875 ?
O9 Zn1 N3 89.90(18) . . ?
O9 Zn1 N3 90.10(18) 2_875 . ?
N3 Zn1 N3 180.0(3) 2_875 . ?
O9 Zn1 O8 88.43(19) . . ?
O9 Zn1 O8 91.57(19) 2_875 . ?
N3 Zn1 O8 90.96(18) 2_875 . ?
N3 Zn1 O8 89.04(18) . . ?
O9 Zn1 O8 91.57(19) . 2_875 ?
O9 Zn1 O8 88.43(19) 2_875 2_875 ?
N3 Zn1 O8 89.04(18) 2_875 2_875 ?
N3 Zn1 O8 90.96(18) . 2_875 ?
O8 Zn1 O8 180.0 . 2_875 ?
O1 Zn2 N6 113.35(18) . . ?
O1 Zn2 O2 102.07(15) . 2_656 ?
N6 Zn2 O2 98.95(18) . 2_656 ?
O1 Zn2 O3 139.32(17) . 1_655 ?
N6 Zn2 O3 94.28(18) . 1_655 ?
O2 Zn2 O3 102.35(16) 2_656 1_655 ?
O1 Zn2 O4 87.95(15) . 1_655 ?
N6 Zn2 O4 152.91(17) . 1_655 ?
O2 Zn2 O4 92.25(16) 2_656 1_655 ?
O3 Zn2 O4 59.09(15) 1_655 1_655 ?
O1 Zn2 C24 114.90(17) . 1_655 ?
N6 Zn2 C24 124.0(2) . 1_655 ?
O2 Zn2 C24 97.12(16) 2_656 1_655 ?
O3 Zn2 C24 29.79(17) 1_655 1_655 ?
O4 Zn2 C24 29.34(16) 1_655 1_655 ?
O6 S1 O5 113.4(3) . . ?
O6 S1 O7 112.5(4) . . ?
O5 S1 O7 113.0(3) . . ?
O6 S1 C21 105.9(3) . . ?
O5 S1 C21 106.0(3) . . ?
O7 S1 C21 105.1(3) . . ?
C23 O1 Zn2 118.2(3) . . ?
C23 O2 Zn2 120.2(4) . 2_656 ?
C24 O3 Zn2 97.0(3) . 1_455 ?
C24 O4 Zn2 83.4(4) . 1_455 ?
Zn1 O8 H1W 126(4) . . ?
Zn1 O8 H2W 127(4) . . ?
H1W O8 H2W 104(3) . . ?
Zn1 O9 H3W 121(4) . . ?
Zn1 O9 H4W 135(4) . . ?
H3W O9 H4W 103(3) . . ?
C14 N1 N2 110.5(5) . . ?
C14 N1 C7 131.2(5) . . ?
N2 N1 C7 118.2(5) . . ?
C13 N2 N1 102.2(5) . . ?
C14 N3 C13 102.9(5) . . ?
C14 N3 Zn1 134.5(4) . . ?
C13 N3 Zn1 122.4(4) . . ?
C16 N4 N5 110.0(5) . . ?
C16 N4 C10 128.5(6) . . ?
N5 N4 C10 121.6(5) . . ?
C15 N5 N4 102.3(5) . . ?
C16 N6 C15 102.8(5) . . ?
C16 N6 Zn2 122.8(4) . . ?
C15 N6 Zn2 133.7(4) . . ?
C6 C1 C2 120.1(6) . . ?
C6 C1 C7 120.6(7) . . ?
C2 C1 C7 119.3(7) . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 C8 120.5(8) . . ?
C1 C2 C8 120.3(8) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 C9 119.7(7) . . ?
C2 C3 C9 120.4(7) . . ?
C3 C4 C5 121.0(6) . . ?
C3 C4 C10 120.8(7) . . ?
C5 C4 C10 118.1(7) . . ?
C6 C5 C4 119.3(6) . . ?
C6 C5 C11 120.1(7) . . ?
C4 C5 C11 120.6(7) . . ?
C1 C6 C5 120.4(6) . . ?
C1 C6 C12 119.4(7) . . ?
C5 C6 C12 120.1(7) . . ?
N1 C7 C1 111.7(6) . . ?
N1 C7 H7A 109.3 . . ?
C1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C1 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C4 110.4(5) . . ?
N4 C10 H10A 109.6 . . ?
C4 C10 H10A 109.6 . . ?
N4 C10 H10B 109.6 . . ?
C4 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N3 114.3(5) . . ?
N2 C13 H13A 122.9 . . ?
N3 C13 H13A 122.9 . . ?
N1 C14 N3 110.1(5) . . ?
N1 C14 H14A 124.9 . . ?
N3 C14 H14A 124.9 . . ?
N5 C15 N6 115.1(6) . . ?
N5 C15 H15A 122.5 . . ?
N6 C15 H15A 122.5 . . ?
N4 C16 N6 109.8(5) . . ?
N4 C16 H16A 125.1 . . ?
N6 C16 H16A 125.1 . . ?
C22 C17 C18 120.2(5) . . ?
C22 C17 C23 120.1(5) . . ?
C18 C17 C23 119.7(5) . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 C24 120.7(5) . . ?
C18 C19 C24 119.1(5) . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C22 C21 C20 119.6(5) . . ?
C22 C21 S1 120.3(4) . . ?
C20 C21 S1 119.9(4) . . ?
C21 C22 C17 120.3(5) . . ?
C21 C22 H22A 119.9 . . ?
C17 C22 H22A 119.9 . . ?
O2 C23 O1 123.8(5) . . ?
O2 C23 C17 119.1(5) . . ?
O1 C23 C17 117.1(5) . . ?
O4 C24 O3 120.4(5) . . ?
O4 C24 C19 121.3(5) . . ?
O3 C24 C19 118.3(5) . . ?
O4 C24 Zn2 67.3(3) . 1_455 ?
O3 C24 Zn2 53.2(3) . 1_455 ?
C19 C24 Zn2 171.0(4) . 1_455 ?

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
N6 Zn2 O1 C23 52.1(4) . . . . ?
O2 Zn2 O1 C23 -53.3(4) 2_656 . . . ?
O3 Zn2 O1 C23 -179.1(4) 1_655 . . . ?
O4 Zn2 O1 C23 -145.2(4) 1_655 . . . ?
C24 Zn2 O1 C23 -157.2(4) 1_655 . . . ?
C14 N1 N2 C13 -1.3(7) . . . . ?
C7 N1 N2 C13 -179.7(6) . . . . ?
O9 Zn1 N3 C14 113.4(6) . . . . ?
O9 Zn1 N3 C14 -66.6(6) 2_875 . . . ?
O8 Zn1 N3 C14 -158.1(6) . . . . ?
O8 Zn1 N3 C14 21.9(6) 2_875 . . . ?
O9 Zn1 N3 C13 -61.5(5) . . . . ?
O9 Zn1 N3 C13 118.5(5) 2_875 . . . ?
O8 Zn1 N3 C13 27.0(5) . . . . ?
O8 Zn1 N3 C13 -153.0(5) 2_875 . . . ?
C16 N4 N5 C15 1.4(8) . . . . ?
C10 N4 N5 C15 -179.2(7) . . . . ?
O1 Zn2 N6 C16 142.6(5) . . . . ?
O2 Zn2 N6 C16 -110.0(5) 2_656 . . . ?
O3 Zn2 N6 C16 -6.8(5) 1_655 . . . ?
O4 Zn2 N6 C16 3.2(8) 1_655 . . . ?
C24 Zn2 N6 C16 -5.1(6) 1_655 . . . ?
O1 Zn2 N6 C15 -47.9(6) . . . . ?
O2 Zn2 N6 C15 59.5(6) 2_656 . . . ?
O3 Zn2 N6 C15 162.7(6) 1_655 . . . ?
O4 Zn2 N6 C15 172.7(5) 1_655 . . . ?
C24 Zn2 N6 C15 164.4(5) 1_655 . . . ?
C6 C1 C2 C3 2.9(10) . . . . ?
C7 C1 C2 C3 -178.5(6) . . . . ?
C6 C1 C2 C8 -179.5(7) . . . . ?
C7 C1 C2 C8 -0.9(10) . . . . ?
C1 C2 C3 C4 -1.0(10) . . . . ?
C8 C2 C3 C4 -178.5(7) . . . . ?
C1 C2 C3 C9 179.9(7) . . . . ?
C8 C2 C3 C9 2.4(11) . . . . ?
C2 C3 C4 C5 -2.7(10) . . . . ?
C9 C3 C4 C5 176.4(7) . . . . ?
C2 C3 C4 C10 174.1(6) . . . . ?
C9 C3 C4 C10 -6.8(10) . . . . ?
C3 C4 C5 C6 4.4(9) . . . . ?
C10 C4 C5 C6 -172.5(6) . . . . ?
C3 C4 C5 C11 -175.8(6) . . . . ?
C10 C4 C5 C11 7.4(9) . . . . ?
C2 C1 C6 C5 -1.2(10) . . . . ?
C7 C1 C6 C5 -179.8(6) . . . . ?
C2 C1 C6 C12 -177.0(7) . . . . ?
C7 C1 C6 C12 4.4(10) . . . . ?
C4 C5 C6 C1 -2.4(9) . . . . ?
C11 C5 C6 C1 177.8(6) . . . . ?
C4 C5 C6 C12 173.4(6) . . . . ?
C11 C5 C6 C12 -6.4(10) . . . . ?
C14 N1 C7 C1 20.4(12) . . . . ?
N2 N1 C7 C1 -161.6(7) . . . . ?
C6 C1 C7 N1 -104.0(8) . . . . ?
C2 C1 C7 N1 77.4(9) . . . . ?
C16 N4 C10 C4 -23.2(11) . . . . ?
N5 N4 C10 C4 157.5(7) . . . . ?
C3 C4 C10 N4 101.3(8) . . . . ?
C5 C4 C10 N4 -81.8(8) . . . . ?
N1 N2 C13 N3 1.1(7) . . . . ?
C14 N3 C13 N2 -0.5(7) . . . . ?
Zn1 N3 C13 N2 175.7(4) . . . . ?
N2 N1 C14 N3 1.0(8) . . . . ?
C7 N1 C14 N3 179.2(7) . . . . ?
C13 N3 C14 N1 -0.3(7) . . . . ?
Zn1 N3 C14 N1 -175.9(4) . . . . ?
N4 N5 C15 N6 -1.1(8) . . . . ?
C16 N6 C15 N5 0.3(8) . . . . ?
Zn2 N6 C15 N5 -170.6(5) . . . . ?
N5 N4 C16 N6 -1.3(8) . . . . ?
C10 N4 C16 N6 179.3(7) . . . . ?
C15 N6 C16 N4 0.6(7) . . . . ?
Zn2 N6 C16 N4 172.8(4) . . . . ?
C22 C17 C18 C19 1.1(8) . . . . ?
C23 C17 C18 C19 179.7(5) . . . . ?
C17 C18 C19 C20 -2.8(8) . . . . ?
C17 C18 C19 C24 177.6(5) . . . . ?
C18 C19 C20 C21 2.9(8) . . . . ?
C24 C19 C20 C21 -177.6(5) . . . . ?
C19 C20 C21 C22 -1.2(8) . . . . ?
C19 C20 C21 S1 -176.6(4) . . . . ?
O6 S1 C21 C22 43.3(6) . . . . ?
O5 S1 C21 C22 164.1(5) . . . . ?
O7 S1 C21 C22 -76.0(5) . . . . ?
O6 S1 C21 C20 -141.3(5) . . . . ?
O5 S1 C21 C20 -20.6(6) . . . . ?
O7 S1 C21 C20 99.4(5) . . . . ?
C20 C21 C22 C17 -0.5(8) . . . . ?
S1 C21 C22 C17 174.9(4) . . . . ?
C18 C17 C22 C21 0.5(8) . . . . ?
C23 C17 C22 C21 -178.1(5) . . . . ?
Zn2 O2 C23 O1 101.0(6) 2_656 . . . ?
Zn2 O2 C23 C17 -78.0(5) 2_656 . . . ?
Zn2 O1 C23 O2 -9.4(7) . . . . ?
Zn2 O1 C23 C17 169.6(3) . . . . ?
C22 C17 C23 O2 158.4(5) . . . . ?
C18 C17 C23 O2 -20.2(8) . . . . ?
C22 C17 C23 O1 -20.6(8) . . . . ?
C18 C17 C23 O1 160.8(5) . . . . ?
Zn2 O4 C24 O3 4.0(5) 1_455 . . . ?
Zn2 O4 C24 C19 -176.8(5) 1_455 . . . ?
Zn2 O3 C24 O4 -4.6(6) 1_455 . . . ?
Zn2 O3 C24 C19 176.2(4) 1_455 . . . ?
C20 C19 C24 O4 -16.9(8) . . . . ?
C18 C19 C24 O4 162.7(5) . . . . ?
C20 C19 C24 O3 162.3(5) . . . . ?
C18 C19 C24 O3 -18.1(8) . . . . ?


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
O8 H1W O6 0.890(19) 1.86(2) 2.748(7) 172(5) 2_766
O8 H2W O5 0.885(19) 1.89(2) 2.769(7) 170(7) 1_764
O9 H3W O4 0.897(19) 1.88(2) 2.776(6) 176(6) 2_666
O9 H4W O10 0.89(2) 1.94(3) 2.782(9) 159(6) 2_766

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.092

###======The End of CIf
_database_code_depnum_ccdc_archive 'CCDC 976275'
