# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Edward Tiekink'
_publ_contact_author_email       EDWARD.TIEKINK@GMAIL.COM

_publ_section_title              
;
Interwoven coordination polymers sustained by
tautomeric forms of the bridging ligand
;
loop_
_publ_author_name
'Edward Tiekink'
'Pavel Poplaukhin'

# Attachment '1a.CIF'

data_CSD699066
_database_code_depnum_ccdc_archive 'CCDC 699066'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H46 N8 O6 S8 Zn2'
_chemical_formula_sum            'C30 H46 N8 O6 S8 Zn2'
_chemical_formula_weight         1001.97

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1 '

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

_cell_length_a                   8.460(4)
_cell_length_b                   9.438(4)
_cell_length_c                   13.305(5)
_cell_angle_alpha                82.811(17)
_cell_angle_beta                 78.712(13)
_cell_angle_gamma                89.077(17)
_cell_volume                     1033.7(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    4033
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      40.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             518
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      98(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  AFC12\K/SATURN724
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        '< 1'
_diffrn_reflns_number            7700
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         27.5
_reflns_number_total             4721
_reflns_number_gt                3946
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHEXLS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEPII (Johnson, 1976) & DIAMOND (Crystal Impact, 2006)'
_computing_publication_material  SHELXL97

_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^)+(0.0460P)^2^+2.2398P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4721
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.057
_refine_ls_wR_factor_ref         0.131
_refine_ls_wR_factor_gt          0.123
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_restrained_S_all      1.09
_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
Zn Zn 0.70591(6) 0.42847(5) 0.28582(3) 0.02173(14) Uani 1 1 d . . .
S1 S 0.90606(12) 0.27711(10) 0.33781(7) 0.0217(2) Uani 1 1 d . . .
S2 S 0.69026(12) 0.45517(11) 0.47310(7) 0.0229(2) Uani 1 1 d . . .
S3 S 0.45094(12) 0.37810(10) 0.25890(7) 0.0228(2) Uani 1 1 d . . .
S4 S 0.74064(13) 0.35737(11) 0.09361(7) 0.0244(2) Uani 1 1 d . . .
O1 O 0.7861(4) 0.1383(4) 0.7237(2) 0.0378(8) Uani 1 1 d . . .
H1O H 0.7501 0.0987 0.6796 0.057 Uiso 1 1 calc R . .
O2 O 0.2601(4) 0.0497(3) 0.0941(2) 0.0380(8) Uani 1 1 d . . .
H2O H 0.2597 -0.0279 0.1326 0.057 Uiso 1 1 calc R . .
O3 O 0.3557(4) 0.9475(3) 0.4331(2) 0.0287(6) Uani 1 1 d . . .
N1 N 0.9342(4) 0.3034(4) 0.5307(2) 0.0229(7) Uani 1 1 d . . .
N2 N 0.4409(5) 0.3115(4) 0.0713(3) 0.0275(8) Uani 1 1 d . . .
N3 N 0.7819(4) 0.6370(3) 0.2272(2) 0.0203(7) Uani 1 1 d . . .
N4 N 0.6198(4) 1.0149(3) 0.3737(2) 0.0225(7) Uani 1 1 d . . .
H4n H 0.7087 1.0369 0.3935 0.027 Uiso 1 1 calc R . .
C1 C 0.8517(5) 0.3411(4) 0.4566(3) 0.0204(7) Uani 1 1 d . . .
C2 C 0.8992(5) 0.3644(5) 0.6289(3) 0.0259(8) Uani 1 1 d . . .
H2A H 0.8709 0.4662 0.6152 0.031 Uiso 1 1 calc R . .
H2B H 0.9976 0.3600 0.6590 0.031 Uiso 1 1 calc R . .
C3 C 0.7638(5) 0.2883(5) 0.7061(3) 0.0308(9) Uani 1 1 d . . .
H3A H 0.7536 0.3282 0.7724 0.037 Uiso 1 1 calc R . .
H3B H 0.6617 0.3068 0.6811 0.037 Uiso 1 1 calc R . .
C4 C 1.0698(5) 0.2031(5) 0.5170(3) 0.0282(9) Uani 1 1 d . . .
H4A H 1.0556 0.1405 0.4660 0.042 Uiso 1 1 calc R . .
H4B H 1.0730 0.1453 0.5831 0.042 Uiso 1 1 calc R . .
H4C H 1.1711 0.2569 0.4929 0.042 Uiso 1 1 calc R . .
C5 C 0.5351(5) 0.3460(4) 0.1334(3) 0.0208(8) Uani 1 1 d . . .
C6 C 0.2648(5) 0.3056(5) 0.1016(4) 0.0315(10) Uani 1 1 d . . .
H6A H 0.2176 0.3279 0.0390 0.038 Uiso 1 1 calc R . .
H6B H 0.2291 0.3798 0.1473 0.038 Uiso 1 1 calc R . .
C7 C 0.2019(6) 0.1630(5) 0.1564(3) 0.0346(10) Uani 1 1 d . . .
H7A H 0.2376 0.1451 0.2234 0.041 Uiso 1 1 calc R . .
H7B H 0.0826 0.1633 0.1705 0.041 Uiso 1 1 calc R . .
C8 C 0.5082(6) 0.2747(5) -0.0330(3) 0.0365(11) Uani 1 1 d . . .
H8A H 0.5033 0.3582 -0.0841 0.055 Uiso 1 1 calc R . .
H8B H 0.4455 0.1961 -0.0477 0.055 Uiso 1 1 calc R . .
H8C H 0.6207 0.2454 -0.0366 0.055 Uiso 1 1 calc R . .
C9 C 0.9092(5) 0.6654(4) 0.1496(3) 0.0211(8) Uani 1 1 d . . .
H9 H 0.9694 0.5879 0.1229 0.025 Uiso 1 1 calc R . .
C10 C 0.9560(5) 0.8026(4) 0.1074(3) 0.0250(8) Uani 1 1 d . . .
H10 H 1.0489 0.8194 0.0542 0.030 Uiso 1 1 calc R . .
C11 C 0.8656(5) 0.9159(4) 0.1436(3) 0.0246(8) Uani 1 1 d . . .
H11 H 0.8944 1.0111 0.1141 0.030 Uiso 1 1 calc R . .
C12 C 0.7324(4) 0.8893(4) 0.2237(3) 0.0176(7) Uani 1 1 d . . .
C13 C 0.6965(4) 0.7477(4) 0.2638(3) 0.0192(7) Uani 1 1 d . . .
H13 H 0.6075 0.7281 0.3195 0.023 Uiso 1 1 calc R . .
C14 C 0.6268(5) 1.0096(4) 0.2641(3) 0.0231(8) Uani 1 1 d . . .
H14A H 0.6695 1.1017 0.2250 0.028 Uiso 1 1 calc R . .
H14B H 0.5164 0.9966 0.2521 0.028 Uiso 1 1 calc R . .
C15 C 0.4879(5) 0.9885(4) 0.4457(3) 0.0226(8) Uani 1 1 d . . .

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
Zn 0.0208(2) 0.0193(2) 0.0275(2) -0.00231(18) -0.01085(18) -0.00174(18)
S1 0.0197(5) 0.0240(5) 0.0228(5) -0.0056(4) -0.0060(4) 0.0014(4)
S2 0.0181(5) 0.0287(5) 0.0241(5) -0.0065(4) -0.0075(4) 0.0042(4)
S3 0.0192(5) 0.0254(5) 0.0261(5) -0.0065(4) -0.0081(4) -0.0009(4)
S4 0.0267(5) 0.0250(5) 0.0220(5) -0.0042(4) -0.0048(4) -0.0008(4)
O1 0.047(2) 0.0396(18) 0.0318(17) -0.0025(14) -0.0191(15) -0.0066(16)
O2 0.045(2) 0.0278(16) 0.0396(18) -0.0024(14) -0.0046(15) -0.0091(15)
O3 0.0268(15) 0.0332(16) 0.0268(14) -0.0035(12) -0.0062(12) -0.0074(13)
N1 0.0180(16) 0.0285(17) 0.0247(16) -0.0078(14) -0.0076(13) 0.0019(14)
N2 0.037(2) 0.0258(17) 0.0236(17) -0.0008(14) -0.0179(15) -0.0004(16)
N3 0.0215(16) 0.0183(15) 0.0232(16) -0.0019(13) -0.0092(13) -0.0033(13)
N4 0.0235(17) 0.0207(16) 0.0249(16) -0.0062(13) -0.0069(13) -0.0012(14)
C1 0.0167(18) 0.0231(18) 0.0229(18) -0.0040(15) -0.0062(14) -0.0044(15)
C2 0.021(2) 0.034(2) 0.026(2) -0.0089(17) -0.0091(16) 0.0013(17)
C3 0.027(2) 0.042(2) 0.026(2) -0.0062(19) -0.0104(17) -0.0039(19)
C4 0.021(2) 0.036(2) 0.030(2) -0.0053(18) -0.0107(16) 0.0087(18)
C5 0.027(2) 0.0167(16) 0.0222(18) -0.0009(14) -0.0147(15) -0.0006(15)
C6 0.029(2) 0.032(2) 0.040(2) -0.0034(19) -0.0228(19) -0.0016(19)
C7 0.036(3) 0.037(2) 0.032(2) -0.0102(19) -0.0041(19) -0.009(2)
C8 0.046(3) 0.038(2) 0.031(2) -0.010(2) -0.019(2) -0.003(2)
C9 0.0185(18) 0.0265(19) 0.0204(18) -0.0064(15) -0.0069(14) -0.0013(16)
C10 0.0206(19) 0.032(2) 0.0214(18) -0.0030(16) -0.0023(15) -0.0032(17)
C11 0.030(2) 0.0220(18) 0.0227(18) -0.0004(15) -0.0078(16) -0.0065(17)
C12 0.0171(17) 0.0207(17) 0.0176(16) -0.0058(14) -0.0074(14) -0.0010(15)
C13 0.0149(17) 0.0226(18) 0.0220(18) -0.0034(15) -0.0073(14) -0.0027(15)
C14 0.024(2) 0.0221(18) 0.0233(19) -0.0017(15) -0.0052(15) -0.0001(16)
C15 0.025(2) 0.0156(17) 0.029(2) -0.0035(15) -0.0089(16) -0.0047(15)

_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
Zn N3 2.087(3) . ?
Zn S3 2.3207(14) . ?
Zn S1 2.3495(13) . ?
Zn S2 2.5132(14) . ?
Zn S4 2.6844(14) . ?
S1 C1 1.738(4) . ?
S2 C1 1.723(4) . ?
S3 C5 1.744(4) . ?
S4 C5 1.717(4) . ?
O1 C3 1.422(5) . ?
O1 H1O 0.8400 . ?
O2 C7 1.456(5) . ?
O2 H2O 0.8400 . ?
O3 C15 1.238(5) . ?
N1 C1 1.326(5) . ?
N1 C2 1.469(5) . ?
N1 C4 1.474(5) . ?
N2 C5 1.326(5) . ?
N2 C6 1.465(6) . ?
N2 C8 1.475(6) . ?
N3 C9 1.343(5) . ?
N3 C13 1.347(5) . ?
N4 C15 1.325(5) . ?
N4 C14 1.456(5) . ?
N4 H4n 0.8800 . ?
C2 C3 1.505(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 C7 1.501(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.377(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(5) . ?
C12 C14 1.519(5) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C15 1.541(8) 2_676 ?

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 Zn S3 112.75(9) . . ?
N3 Zn S1 115.18(10) . . ?
S3 Zn S1 130.94(5) . . ?
N3 Zn S2 96.70(9) . . ?
S3 Zn S2 109.39(4) . . ?
S1 Zn S2 74.95(4) . . ?
N3 Zn S4 90.67(9) . . ?
S3 Zn S4 72.59(4) . . ?
S1 Zn S4 96.80(4) . . ?
S2 Zn S4 170.70(4) . . ?
C1 S1 Zn 85.94(13) . . ?
C1 S2 Zn 81.22(13) . . ?
C5 S3 Zn 89.70(14) . . ?
C5 S4 Zn 78.94(13) . . ?
C3 O1 H1O 109.5 . . ?
C7 O2 H2O 109.5 . . ?
C1 N1 C2 121.5(3) . . ?
C1 N1 C4 121.8(3) . . ?
C2 N1 C4 116.7(3) . . ?
C5 N2 C6 122.6(4) . . ?
C5 N2 C8 121.6(4) . . ?
C6 N2 C8 115.8(3) . . ?
C9 N3 C13 118.2(3) . . ?
C9 N3 Zn 122.0(3) . . ?
C13 N3 Zn 119.6(3) . . ?
C15 N4 C14 124.1(3) . . ?
C15 N4 H4n 118.0 . . ?
C14 N4 H4n 118.0 . . ?
N1 C1 S2 122.0(3) . . ?
N1 C1 S1 120.3(3) . . ?
S2 C1 S1 117.7(2) . . ?
N1 C2 C3 113.0(3) . . ?
N1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O1 C3 C2 113.3(4) . . ?
O1 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
O1 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 S4 121.3(3) . . ?
N2 C5 S3 120.0(3) . . ?
S4 C5 S3 118.7(2) . . ?
N2 C6 C7 113.2(4) . . ?
N2 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 C6 110.6(4) . . ?
O2 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 122.5(4) . . ?
N3 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 C14 120.9(3) . . ?
C11 C12 C14 121.6(3) . . ?
N3 C13 C12 123.1(3) . . ?
N3 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
N4 C14 C12 112.4(3) . . ?
N4 C14 H14A 109.1 . . ?
C12 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
C12 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
O3 C15 N4 126.8(4) . . ?
O3 C15 C15 120.1(5) . 2_676 ?
N4 C15 C15 113.1(4) . 2_676 ?

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
N3 Zn S1 C1 87.53(16) . . . . ?
S3 Zn S1 C1 -105.69(13) . . . . ?
S2 Zn S1 C1 -2.87(13) . . . . ?
S4 Zn S1 C1 -178.51(13) . . . . ?
N3 Zn S2 C1 -111.41(16) . . . . ?
S3 Zn S2 C1 131.58(13) . . . . ?
S1 Zn S2 C1 2.93(13) . . . . ?
S4 Zn S2 C1 30.8(3) . . . . ?
N3 Zn S3 C5 81.86(16) . . . . ?
S1 Zn S3 C5 -85.17(13) . . . . ?
S2 Zn S3 C5 -171.78(12) . . . . ?
S4 Zn S3 C5 -1.35(12) . . . . ?
N3 Zn S4 C5 -112.28(16) . . . . ?
S3 Zn S4 C5 1.40(13) . . . . ?
S1 Zn S4 C5 132.26(13) . . . . ?
S2 Zn S4 C5 105.2(3) . . . . ?
S3 Zn N3 C9 -115.6(3) . . . . ?
S1 Zn N3 C9 53.6(3) . . . . ?
S2 Zn N3 C9 130.1(3) . . . . ?
S4 Zn N3 C9 -44.2(3) . . . . ?
S3 Zn N3 C13 60.8(3) . . . . ?
S1 Zn N3 C13 -130.0(3) . . . . ?
S2 Zn N3 C13 -53.5(3) . . . . ?
S4 Zn N3 C13 132.1(3) . . . . ?
C2 N1 C1 S2 -4.1(5) . . . . ?
C4 N1 C1 S2 178.5(3) . . . . ?
C2 N1 C1 S1 175.1(3) . . . . ?
C4 N1 C1 S1 -2.2(5) . . . . ?
Zn S2 C1 N1 174.9(3) . . . . ?
Zn S2 C1 S1 -4.31(19) . . . . ?
Zn S1 C1 N1 -174.7(3) . . . . ?
Zn S1 C1 S2 4.6(2) . . . . ?
C1 N1 C2 C3 84.2(5) . . . . ?
C4 N1 C2 C3 -98.3(4) . . . . ?
N1 C2 C3 O1 53.1(5) . . . . ?
C6 N2 C5 S4 -177.9(3) . . . . ?
C8 N2 C5 S4 2.9(5) . . . . ?
C6 N2 C5 S3 3.1(5) . . . . ?
C8 N2 C5 S3 -176.1(3) . . . . ?
Zn S4 C5 N2 179.0(3) . . . . ?
Zn S4 C5 S3 -2.03(18) . . . . ?
Zn S3 C5 N2 -178.7(3) . . . . ?
Zn S3 C5 S4 2.3(2) . . . . ?
C5 N2 C6 C7 -87.7(5) . . . . ?
C8 N2 C6 C7 91.6(4) . . . . ?
N2 C6 C7 O2 -55.2(5) . . . . ?
C13 N3 C9 C10 0.7(5) . . . . ?
Zn N3 C9 C10 177.1(3) . . . . ?
N3 C9 C10 C11 -2.2(6) . . . . ?
C9 C10 C11 C12 1.7(6) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C10 C11 C12 C14 -178.3(4) . . . . ?
C9 N3 C13 C12 1.2(5) . . . . ?
Zn N3 C13 C12 -175.3(3) . . . . ?
C11 C12 C13 N3 -1.6(5) . . . . ?
C14 C12 C13 N3 176.8(3) . . . . ?
C15 N4 C14 C12 -113.6(4) . . . . ?
C13 C12 C14 N4 60.4(5) . . . . ?
C11 C12 C14 N4 -121.3(4) . . . . ?
C14 N4 C15 O3 4.9(6) . . . . ?
C14 N4 C15 C15 -176.2(4) . . . 2_676 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.74
_refine_diff_density_rms         0.114

# Attachment '1b.CIF'

data_CSD699067
_database_code_depnum_ccdc_archive 'CCDC 699067'
#TrackingRef '1b.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H46 N8 O6 S8 Zn2 '
_chemical_formula_sum            'C30 H46 N8 O6 S8 Zn2 '
_chemical_formula_weight         1002.09

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.7471(14)
_cell_length_b                   16.151(2)
_cell_length_c                   13.210(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.743(2)
_cell_angle_gamma                90
_cell_volume                     2072.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    6446
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      40.6

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      98(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  AFC12\K/SATURN724
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        '< 1'
_diffrn_reflns_number            8301
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.0
_diffrn_reflns_theta_max         27.5
_reflns_number_total             4694
_reflns_number_gt                4397
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHEXLS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEPII (Johnson, 1976) & DIAMOND (Crystal Impact, 2006)'
_computing_publication_material  SHELXL97

_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^)+(0.0588P)^2^+3.8048P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4694
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.046
_refine_ls_wR_factor_ref         0.120
_refine_ls_wR_factor_gt          0.117
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_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
Zn Zn 0.52761(3) 0.03016(2) 0.71629(3) 0.02213(12) Uani 1 1 d . . .
S1 S 0.64829(8) -0.09289(5) 0.70264(5) 0.02500(17) Uani 1 1 d . . .
S2 S 0.48482(7) -0.05975(5) 0.87790(6) 0.02413(17) Uani 1 1 d . . .
S3 S 0.60105(7) 0.14868(5) 0.80803(5) 0.02347(16) Uani 1 1 d . . .
S4 S 0.65410(7) 0.12309(5) 0.59303(5) 0.02351(16) Uani 1 1 d . . .
O1 O 0.8329(2) -0.18755(16) 1.0607(2) 0.0353(5) Uani 1 1 d . . .
H1O H 0.8714 -0.1416 1.0538 0.053 Uiso 1 1 calc R . .
O2 O 0.9941(2) 0.2996(2) 0.8242(2) 0.0434(6) Uani 1 1 d . . .
H2O H 1.0565 0.2719 0.8562 0.065 Uiso 1 1 calc R . .
O3 O -0.1720(3) 0.0157(2) 0.9428(2) 0.0481(7) Uani 1 1 d . . .
H3O H -0.2021 0.0330 0.8853 0.072 Uiso 1 1 calc R . .
N1 N 0.6569(3) -0.18712(15) 0.86854(19) 0.0233(5) Uani 1 1 d . . .
N2 N 0.7376(3) 0.25632(16) 0.7017(2) 0.0251(5) Uani 1 1 d . . .
N3 N 0.3248(2) 0.04151(15) 0.66013(18) 0.0199(5) Uani 1 1 d . . .
N4 N 0.0471(3) 0.02717(17) 0.87798(19) 0.0266(5) Uani 1 1 d . . .
C1 C 0.6001(3) -0.12070(18) 0.8220(2) 0.0212(5) Uani 1 1 d . . .
C2 C 0.6132(3) -0.21727(19) 0.9661(2) 0.0245(6) Uani 1 1 d . . .
H2A H 0.6295 -0.2777 0.9707 0.029 Uiso 1 1 calc R . .
H2B H 0.5131 -0.2078 0.9675 0.029 Uiso 1 1 calc R . .
C3 C 0.6871(3) -0.1760(2) 1.0574(2) 0.0287(6) Uani 1 1 d . . .
H3A H 0.6662 -0.1160 1.0555 0.034 Uiso 1 1 calc R . .
H3B H 0.6527 -0.1992 1.1199 0.034 Uiso 1 1 calc R . .
C4 C 0.7680(4) -0.2338(2) 0.8261(3) 0.0361(8) Uani 1 1 d . . .
H4A H 0.7283 -0.2779 0.7819 0.054 Uiso 1 1 calc R . .
H4B H 0.8278 -0.2582 0.8815 0.054 Uiso 1 1 calc R . .
H4C H 0.8221 -0.1964 0.7866 0.054 Uiso 1 1 calc R . .
C5 C 0.6714(3) 0.18428(18) 0.6998(2) 0.0223(6) Uani 1 1 d . . .
C6 C 0.7485(3) 0.3098(2) 0.7927(3) 0.0287(6) Uani 1 1 d . . .
H6A H 0.6622 0.3056 0.8269 0.034 Uiso 1 1 calc R . .
H6B H 0.7588 0.3681 0.7712 0.034 Uiso 1 1 calc R . .
C7 C 0.8691(3) 0.2872(2) 0.8680(3) 0.0343(7) Uani 1 1 d . . .
H7A H 0.8670 0.3218 0.9297 0.041 Uiso 1 1 calc R . .
H7B H 0.8613 0.2285 0.8884 0.041 Uiso 1 1 calc R . .
C8 C 0.8065(3) 0.2856(2) 0.6133(3) 0.0311(7) Uani 1 1 d . . .
H8A H 0.8837 0.2488 0.6020 0.047 Uiso 1 1 calc R . .
H8B H 0.8409 0.3419 0.6261 0.047 Uiso 1 1 calc R . .
H8C H 0.7408 0.2854 0.5530 0.047 Uiso 1 1 calc R . .
C9 C 0.2860(3) 0.05854(18) 0.5628(2) 0.0212(5) Uani 1 1 d . . .
H9 H 0.3540 0.0603 0.5154 0.025 Uiso 1 1 calc R . .
C10 C 0.1495(3) 0.07372(18) 0.5287(2) 0.0218(5) Uani 1 1 d . . .
H10 H 0.1247 0.0858 0.4592 0.026 Uiso 1 1 calc R . .
C11 C 0.0498(3) 0.07080(18) 0.5984(2) 0.0209(5) Uani 1 1 d . . .
H11 H -0.0440 0.0812 0.5768 0.025 Uiso 1 1 calc R . .
C12 C 0.0882(3) 0.05254(17) 0.6997(2) 0.0196(5) Uani 1 1 d . . .
C13 C 0.2272(3) 0.03833(17) 0.7267(2) 0.0199(5) Uani 1 1 d . . .
H13 H 0.2549 0.0257 0.7956 0.024 Uiso 1 1 calc R . .
C14 C -0.0181(3) 0.0475(2) 0.7770(2) 0.0257(6) Uani 1 1 d . . .
H14A H -0.0665 0.1012 0.7799 0.031 Uiso 1 1 calc R . .
H14B H -0.0870 0.0045 0.7558 0.031 Uiso 1 1 calc R . .
C15 C -0.0329(3) 0.01216(19) 0.9479(2) 0.0228(6) Uani 1 1 d . . .

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
Zn 0.01563(18) 0.02364(19) 0.0264(2) -0.00106(13) -0.00238(13) 0.00262(11)
S1 0.0280(4) 0.0267(4) 0.0202(3) 0.0004(3) 0.0012(3) 0.0067(3)
S2 0.0208(3) 0.0276(4) 0.0239(4) 0.0016(3) 0.0014(3) 0.0050(3)
S3 0.0202(3) 0.0267(4) 0.0232(3) -0.0010(3) 0.0004(3) -0.0009(3)
S4 0.0197(3) 0.0280(4) 0.0225(3) 0.0007(3) -0.0003(3) 0.0012(3)
O1 0.0201(11) 0.0431(14) 0.0414(14) 0.0043(11) -0.0046(9) -0.0018(9)
O2 0.0262(12) 0.0625(18) 0.0412(15) 0.0073(13) 0.0013(10) 0.0003(12)
O3 0.0308(13) 0.074(2) 0.0381(15) 0.0149(14) -0.0022(11) 0.0009(13)
N1 0.0264(12) 0.0216(12) 0.0216(12) -0.0003(9) 0.0008(9) 0.0029(9)
N2 0.0207(11) 0.0257(13) 0.0284(13) 0.0045(10) -0.0006(10) -0.0001(9)
N3 0.0170(11) 0.0200(11) 0.0222(12) -0.0015(9) -0.0014(9) 0.0008(8)
N4 0.0210(12) 0.0380(15) 0.0205(12) 0.0037(10) -0.0010(9) -0.0025(10)
C1 0.0194(12) 0.0225(13) 0.0203(13) -0.0020(10) -0.0055(10) -0.0027(10)
C2 0.0232(13) 0.0237(14) 0.0261(14) 0.0051(11) -0.0009(11) -0.0019(11)
C3 0.0219(14) 0.0378(17) 0.0258(15) 0.0007(13) -0.0007(11) 0.0017(12)
C4 0.046(2) 0.0286(16) 0.0339(17) 0.0038(13) 0.0072(15) 0.0153(14)
C5 0.0144(12) 0.0261(14) 0.0254(14) 0.0031(11) -0.0034(10) 0.0055(10)
C6 0.0252(14) 0.0255(15) 0.0349(17) -0.0015(12) -0.0009(12) 0.0006(11)
C7 0.0271(15) 0.0434(19) 0.0319(17) -0.0043(14) -0.0010(13) -0.0033(14)
C8 0.0307(16) 0.0304(16) 0.0320(16) 0.0048(13) 0.0015(13) -0.0034(12)
C9 0.0205(13) 0.0217(13) 0.0216(13) -0.0028(10) 0.0019(10) 0.0000(10)
C10 0.0220(13) 0.0239(14) 0.0186(13) -0.0001(10) -0.0033(10) -0.0017(10)
C11 0.0171(12) 0.0230(13) 0.0218(13) -0.0005(10) -0.0033(10) -0.0013(10)
C12 0.0170(12) 0.0207(13) 0.0205(13) 0.0003(10) -0.0019(10) -0.0026(10)
C13 0.0185(13) 0.0202(13) 0.0203(13) 0.0006(10) -0.0027(10) -0.0003(10)
C14 0.0181(13) 0.0390(17) 0.0197(14) 0.0036(12) -0.0007(11) -0.0004(11)
C15 0.0173(13) 0.0285(14) 0.0217(14) 0.0009(11) -0.0031(10) -0.0033(10)

_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
Zn N3 2.061(2) . ?
Zn S1 2.3241(8) . ?
Zn S3 2.3456(8) . ?
Zn S4 2.5993(8) . ?
Zn S2 2.6435(9) . ?
S1 C1 1.741(3) . ?
S2 C1 1.707(3) . ?
S3 C5 1.734(3) . ?
S4 C5 1.719(3) . ?
O1 C3 1.431(4) . ?
O1 H1O 0.8400 . ?
O2 C7 1.406(4) . ?
O2 H2O 0.8400 . ?
O3 C15 1.353(4) . ?
O3 H3O 0.8400 . ?
N1 C1 1.334(4) . ?
N1 C4 1.468(4) . ?
N1 C2 1.473(4) . ?
N2 C5 1.330(4) . ?
N2 C8 1.472(4) . ?
N2 C6 1.477(4) . ?
N3 C9 1.338(4) . ?
N3 C13 1.349(4) . ?
N4 C15 1.281(4) . ?
N4 C14 1.466(4) . ?
C2 C3 1.507(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 C7 1.520(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.390(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(4) . ?
C12 C14 1.515(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C15 1.521(5) 3_557 ?

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 Zn S1 121.64(7) . . ?
N3 Zn S3 110.86(7) . . ?
S1 Zn S3 127.10(3) . . ?
N3 Zn S4 102.33(7) . . ?
S1 Zn S4 100.13(3) . . ?
S3 Zn S4 73.27(3) . . ?
N3 Zn S2 97.41(7) . . ?
S1 Zn S2 72.99(3) . . ?
S3 Zn S2 95.33(3) . . ?
S4 Zn S2 159.69(3) . . ?
C1 S1 Zn 88.53(10) . . ?
C1 S2 Zn 79.27(10) . . ?
C5 S3 Zn 88.25(10) . . ?
C5 S4 Zn 80.64(10) . . ?
C3 O1 H1O 109.5 . . ?
C7 O2 H2O 109.5 . . ?
C15 O3 H3O 109.5 . . ?
C1 N1 C4 121.9(3) . . ?
C1 N1 C2 122.0(2) . . ?
C4 N1 C2 116.1(2) . . ?
C5 N2 C8 121.2(3) . . ?
C5 N2 C6 121.9(3) . . ?
C8 N2 C6 116.8(3) . . ?
C9 N3 C13 118.4(2) . . ?
C9 N3 Zn 123.41(19) . . ?
C13 N3 Zn 117.96(19) . . ?
C15 N4 C14 117.1(2) . . ?
N1 C1 S2 121.8(2) . . ?
N1 C1 S1 119.5(2) . . ?
S2 C1 S1 118.66(17) . . ?
N1 C2 C3 113.6(2) . . ?
N1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
O1 C3 C2 112.0(3) . . ?
O1 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
O1 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 S4 122.2(2) . . ?
N2 C5 S3 120.0(2) . . ?
S4 C5 S3 117.85(17) . . ?
N2 C6 C7 113.1(3) . . ?
N2 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O2 C7 C6 110.2(3) . . ?
O2 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
O2 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 122.3(3) . . ?
N3 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 117.4(3) . . ?
C11 C12 C14 121.0(2) . . ?
C13 C12 C14 121.6(2) . . ?
N3 C13 C12 123.4(3) . . ?
N3 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N4 C14 C12 110.9(2) . . ?
N4 C14 H14A 109.5 . . ?
C12 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 O3 128.6(3) . . ?
N4 C15 C15 117.7(3) . 3_557 ?
O3 C15 C15 113.7(3) . 3_557 ?

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
N3 Zn S1 C1 -92.70(12) . . . . ?
S3 Zn S1 C1 79.29(10) . . . . ?
S4 Zn S1 C1 155.90(9) . . . . ?
S2 Zn S1 C1 -4.42(9) . . . . ?
N3 Zn S2 C1 125.48(11) . . . . ?
S1 Zn S2 C1 4.59(9) . . . . ?
S3 Zn S2 C1 -122.64(9) . . . . ?
S4 Zn S2 C1 -68.17(12) . . . . ?
N3 Zn S3 C5 -97.24(12) . . . . ?
S1 Zn S3 C5 90.06(9) . . . . ?
S4 Zn S3 C5 -0.11(9) . . . . ?
S2 Zn S3 C5 162.74(9) . . . . ?
N3 Zn S4 C5 108.46(11) . . . . ?
S1 Zn S4 C5 -125.77(9) . . . . ?
S3 Zn S4 C5 0.11(9) . . . . ?
S2 Zn S4 C5 -57.68(12) . . . . ?
S1 Zn N3 C9 -83.3(2) . . . . ?
S3 Zn N3 C9 103.5(2) . . . . ?
S4 Zn N3 C9 27.0(2) . . . . ?
S2 Zn N3 C9 -157.9(2) . . . . ?
S1 Zn N3 C13 102.3(2) . . . . ?
S3 Zn N3 C13 -70.8(2) . . . . ?
S4 Zn N3 C13 -147.40(19) . . . . ?
S2 Zn N3 C13 27.8(2) . . . . ?
C4 N1 C1 S2 -172.5(2) . . . . ?
C2 N1 C1 S2 6.6(4) . . . . ?
C4 N1 C1 S1 5.3(4) . . . . ?
C2 N1 C1 S1 -175.5(2) . . . . ?
Zn S2 C1 N1 171.2(2) . . . . ?
Zn S2 C1 S1 -6.68(14) . . . . ?
Zn S1 C1 N1 -170.5(2) . . . . ?
Zn S1 C1 S2 7.48(15) . . . . ?
C1 N1 C2 C3 -86.6(3) . . . . ?
C4 N1 C2 C3 92.6(3) . . . . ?
N1 C2 C3 O1 -58.9(3) . . . . ?
C8 N2 C5 S4 -3.3(4) . . . . ?
C6 N2 C5 S4 178.1(2) . . . . ?
C8 N2 C5 S3 175.8(2) . . . . ?
C6 N2 C5 S3 -2.7(4) . . . . ?
Zn S4 C5 N2 179.0(2) . . . . ?
Zn S4 C5 S3 -0.16(13) . . . . ?
Zn S3 C5 N2 -179.0(2) . . . . ?
Zn S3 C5 S4 0.18(14) . . . . ?
C5 N2 C6 C7 85.7(3) . . . . ?
C8 N2 C6 C7 -92.9(3) . . . . ?
N2 C6 C7 O2 63.8(4) . . . . ?
C13 N3 C9 C10 0.6(4) . . . . ?
Zn N3 C9 C10 -173.7(2) . . . . ?
N3 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C10 C11 C12 C14 -179.0(3) . . . . ?
C9 N3 C13 C12 -0.6(4) . . . . ?
Zn N3 C13 C12 174.1(2) . . . . ?
C11 C12 C13 N3 0.1(4) . . . . ?
C14 C12 C13 N3 179.4(3) . . . . ?
C15 N4 C14 C12 -172.6(3) . . . . ?
C11 C12 C14 N4 179.8(3) . . . . ?
C13 C12 C14 N4 0.5(4) . . . . ?
C14 N4 C15 O3 -3.0(5) . . . . ?
C14 N4 C15 C15 177.8(3) . . . 3_557 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.18
# 0.80 A from Zn
_refine_diff_density_min         -0.78
# 0.71 A from Zn
_refine_diff_density_rms         0.102