# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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_CompoundI


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H12 N3 O10 S Zn'
_chemical_formula_weight         563.77

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   P21/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                   9.642(4)
_cell_length_b                   16.575(8)
_cell_length_c                   19.660(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.784(6)
_cell_angle_gamma                90.00
_cell_volume                     3142(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5338
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7543
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS;Sheldrick,1996
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20381
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5338
_reflns_number_gt                4499
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1490P)^2^+3.1092P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5338
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.2384
_refine_ls_wR_factor_gt          0.2229
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.41781(6) 0.07892(4) 0.06253(3) 0.0342(3) Uani 1 1 d . . .
S1 S -0.0091(2) 0.23596(16) -0.19794(10) 0.0697(6) Uani 1 1 d . . .
O1 O 0.2593(4) 0.0945(3) 0.0039(2) 0.0379(9) Uani 1 1 d . . .
N1 N 0.4453(5) -0.0085(3) 0.1347(2) 0.0364(10) Uani 1 1 d . . .
N2 N 0.5587(5) -0.3219(3) 0.3741(3) 0.0403(11) Uani 1 1 d . . .
O3 O 0.1232(6) 0.2681(6) -0.1897(4) 0.110(3) Uani 1 1 d . . .
O4 O -0.1169(7) 0.2897(6) -0.2139(4) 0.127(4) Uani 1 1 d . . .
O7 O -0.4015(5) 0.0757(2) 0.0191(2) 0.0404(10) Uiso 1 1 d . . .
O5 O -0.0064(18) 0.1721(7) -0.2471(4) 0.209(8) Uani 1 1 d . . .
H5 H 0.0457 0.1362 -0.2337 0.314 Uiso 1 1 calc R . .
C1 C -0.0520(6) 0.1883(4) -0.1190(3) 0.0479(15) Uani 1 1 d . . .
O6 O 0.1159(4) 0.0781(3) 0.0911(2) 0.0453(11) Uani 1 1 d . . .
C2 C 0.1390(6) 0.0942(3) 0.0311(3) 0.0349(12) Uani 1 1 d . . .
C6 C 0.0221(5) 0.1213(3) -0.0170(3) 0.0331(11) Uani 1 1 d . . .
C7 C 0.4927(6) -0.1269(4) 0.2343(3) 0.0402(13) Uani 1 1 d . . .
C8 C 0.3688(7) -0.0821(4) 0.2311(3) 0.0481(16) Uani 1 1 d . . .
H8 H 0.2997 -0.0913 0.2628 0.058 Uiso 1 1 calc R . .
C10 C 0.0536(5) 0.1575(4) -0.0776(3) 0.0395(13) Uani 1 1 d . . .
H10 H 0.1455 0.1614 -0.0911 0.047 Uiso 1 1 calc R . .
C13 C 0.5648(7) -0.0494(4) 0.1377(3) 0.0442(14) Uani 1 1 d . . .
H13 H 0.6323 -0.0382 0.1057 0.053 Uiso 1 1 calc R . .
C16 C 0.3495(6) -0.0248(4) 0.1815(3) 0.0483(15) Uani 1 1 d . . .
H16 H 0.2666 0.0039 0.1802 0.058 Uiso 1 1 calc R . .
C18 C 0.5921(7) -0.1077(4) 0.1865(3) 0.0437(13) Uani 1 1 d . . .
H18 H 0.6773 -0.1341 0.1873 0.052 Uiso 1 1 calc R . .
C3 C -0.1898(6) 0.1830(4) -0.0987(3) 0.0429(14) Uani 1 1 d . . .
H3 H -0.2599 0.2063 -0.1251 0.051 Uiso 1 1 calc R . .
C9 C -0.1167(5) 0.1099(3) 0.0021(3) 0.0321(11) Uani 1 1 d . . .
H9 H -0.1383 0.0811 0.0411 0.039 Uiso 1 1 calc R . .
C5 C -0.2218(5) 0.1432(4) -0.0396(3) 0.0356(12) Uani 1 1 d . . .
O2 O -0.4553(4) 0.1886(3) -0.0351(3) 0.0533(12) Uani 1 1 d . . .
C4 C -0.3718(5) 0.1356(4) -0.0180(3) 0.0385(13) Uani 1 1 d . . .
C14 C 0.4049(7) -0.2405(5) 0.3074(4) 0.0554(17) Uani 1 1 d . . .
H14 H 0.3146 -0.2301 0.2927 0.066 Uiso 1 1 calc R . .
C12 C 0.5152(7) -0.1931(4) 0.2841(3) 0.0435(14) Uani 1 1 d . . .
C15 C 0.6483(7) -0.2121(4) 0.3080(4) 0.0491(15) Uani 1 1 d . . .
H15 H 0.7242 -0.1819 0.2942 0.059 Uiso 1 1 calc R . .
O100 O 0.8818(8) 0.0865(5) 0.1797(4) 0.100(2) Uani 1 1 d . . .
O200 O 0.913(2) -0.0348(9) 0.2786(7) 0.213(7) Uani 1 1 d . . .
C17 C 0.4314(8) -0.3018(4) 0.3516(3) 0.0493(15) Uiso 1 1 d . . .
H17 H 0.3566 -0.3317 0.3672 0.059 Uiso 1 1 calc R . .
C11 C 0.6664(7) -0.2763(4) 0.3522(3) 0.0493(15) Uiso 1 1 d . . .
H11 H 0.7555 -0.2887 0.3675 0.059 Uiso 1 1 calc R . .
C103 C 0.5095 0.0743 0.3589 0.90(10) Uani 1 1 d . . .
O101 O 0.6296 0.0638 0.3126 0.72(6) Uani 1 1 d . . .
C101 C 0.3301 -0.0261 0.3972 0.60(5) Uani 1 1 d . . .
C102 C 0.5561 -0.0419 0.4096 0.60(5) Uani 1 1 d . . .
N100 N 0.4814 0.0005 0.3959 0.90(10) 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
Zn1 0.0215(4) 0.0453(4) 0.0357(4) 0.0012(2) -0.0016(3) 0.0024(2)
S1 0.0469(10) 0.1071(17) 0.0554(11) 0.0305(11) 0.0066(8) 0.0039(10)
O1 0.0215(19) 0.050(2) 0.042(2) -0.0031(17) -0.0009(16) 0.0038(16)
N1 0.031(2) 0.047(3) 0.031(2) -0.0046(19) -0.0028(18) 0.004(2)
N2 0.028(2) 0.051(3) 0.043(3) -0.002(2) -0.006(2) 0.000(2)
O3 0.044(3) 0.194(8) 0.092(5) 0.077(5) 0.004(3) -0.019(4)
O4 0.052(4) 0.207(9) 0.123(6) 0.114(7) 0.012(4) 0.027(5)
O5 0.41(2) 0.153(10) 0.067(5) -0.005(6) 0.104(10) -0.072(13)
C1 0.028(3) 0.069(4) 0.046(3) 0.008(3) 0.003(2) 0.000(3)
O6 0.028(2) 0.067(3) 0.040(2) 0.0029(18) -0.0046(18) 0.0042(18)
C2 0.023(3) 0.043(3) 0.039(3) -0.006(2) 0.000(2) -0.002(2)
C6 0.022(2) 0.036(3) 0.041(3) -0.009(2) -0.001(2) 0.003(2)
C7 0.038(3) 0.050(3) 0.033(3) -0.002(2) -0.004(2) 0.005(3)
C8 0.038(3) 0.063(4) 0.043(3) 0.002(3) 0.006(3) 0.013(3)
C10 0.020(3) 0.057(3) 0.042(3) 0.004(3) 0.004(2) -0.001(2)
C13 0.036(3) 0.056(4) 0.040(3) 0.002(3) 0.004(3) 0.008(3)
C16 0.030(3) 0.065(4) 0.049(3) 0.004(3) 0.006(3) 0.012(3)
C18 0.031(3) 0.063(4) 0.037(3) 0.005(3) 0.002(2) 0.007(3)
C3 0.029(3) 0.061(4) 0.039(3) 0.006(3) -0.005(2) 0.010(3)
C9 0.022(3) 0.034(3) 0.040(3) -0.004(2) 0.000(2) -0.001(2)
C5 0.020(2) 0.047(3) 0.040(3) -0.006(2) -0.005(2) 0.004(2)
O2 0.023(2) 0.069(3) 0.068(3) 0.016(2) -0.0025(19) 0.007(2)
C4 0.022(3) 0.054(3) 0.040(3) -0.008(2) -0.001(2) 0.001(2)
C14 0.029(3) 0.076(5) 0.060(4) 0.019(3) -0.007(3) 0.000(3)
C12 0.041(3) 0.046(3) 0.043(3) 0.007(3) -0.002(3) 0.001(3)
C15 0.034(3) 0.059(4) 0.054(4) 0.013(3) -0.006(3) -0.006(3)
O100 0.077(5) 0.141(7) 0.081(5) -0.025(4) 0.003(4) 0.002(4)
O200 0.33(2) 0.153(11) 0.154(11) 0.034(9) -0.038(13) -0.003(13)
C103 1.6(2) 0.29(5) 0.82(12) 0.05(6) -0.78(15) 0.23(7)
O101 1.13(15) 0.48(7) 0.55(7) 0.02(6) -0.43(9) -0.48(9)
C101 0.87(11) 0.53(6) 0.40(4) -0.30(5) -0.36(6) 0.47(7)
C102 0.87(11) 0.53(6) 0.40(4) -0.30(5) -0.36(6) 0.47(7)
N100 1.6(2) 0.29(5) 0.82(12) 0.05(6) -0.78(15) 0.23(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.918(4) . ?
Zn1 O7 1.951(5) 1_655 ?
Zn1 N1 2.043(5) . ?
Zn1 N2 2.073(5) 2_655 ?
S1 O3 1.390(7) . ?
S1 O4 1.401(7) . ?
S1 O5 1.435(10) . ?
S1 C1 1.795(7) . ?
O1 C2 1.283(7) . ?
N1 C13 1.338(8) . ?
N1 C16 1.339(8) . ?
N2 C17 1.341(9) . ?
N2 C11 1.359(9) . ?
N2 Zn1 2.073(5) 2_645 ?
O7 C4 1.268(7) . ?
O7 Zn1 1.951(5) 1_455 ?
C1 C10 1.392(8) . ?
C1 C3 1.395(9) . ?
O6 C2 1.234(7) . ?
C2 C6 1.528(8) . ?
C6 C10 1.373(8) . ?
C6 C9 1.407(7) . ?
C7 C18 1.389(9) . ?
C7 C8 1.408(9) . ?
C7 C12 1.484(9) . ?
C8 C16 1.373(10) . ?
C13 C18 1.385(9) . ?
C3 C5 1.375(9) . ?
C9 C5 1.408(7) . ?
C5 C4 1.517(7) . ?
O2 C4 1.236(7) . ?
C14 C17 1.359(10) . ?
C14 C12 1.404(9) . ?
C12 C15 1.397(9) . ?
C15 C11 1.382(10) . ?
C103 N100 1.4505(5) . ?
C103 O101 1.4930(5) . ?
C101 N100 1.5245(6) . ?
C102 N100 1.0394(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O7 116.75(18) . 1_655 ?
O1 Zn1 N1 127.39(18) . . ?
O7 Zn1 N1 100.13(18) 1_655 . ?
O1 Zn1 N2 109.49(18) . 2_655 ?
O7 Zn1 N2 101.20(18) 1_655 2_655 ?
N1 Zn1 N2 97.6(2) . 2_655 ?
O3 S1 O4 117.4(6) . . ?
O3 S1 O5 109.7(8) . . ?
O4 S1 O5 109.8(9) . . ?
O3 S1 C1 106.8(4) . . ?
O4 S1 C1 107.1(4) . . ?
O5 S1 C1 105.3(4) . . ?
C2 O1 Zn1 117.8(4) . . ?
C13 N1 C16 118.0(5) . . ?
C13 N1 Zn1 119.5(4) . . ?
C16 N1 Zn1 122.4(4) . . ?
C17 N2 C11 117.2(6) . . ?
C17 N2 Zn1 119.1(4) . 2_645 ?
C11 N2 Zn1 123.7(4) . 2_645 ?
C4 O7 Zn1 116.1(4) . 1_455 ?
C10 C1 C3 120.2(6) . . ?
C10 C1 S1 119.4(4) . . ?
C3 C1 S1 120.4(5) . . ?
O6 C2 O1 125.1(5) . . ?
O6 C2 C6 120.9(5) . . ?
O1 C2 C6 113.9(5) . . ?
C10 C6 C9 120.8(5) . . ?
C10 C6 C2 119.7(5) . . ?
C9 C6 C2 119.5(5) . . ?
C18 C7 C8 116.3(6) . . ?
C18 C7 C12 121.3(6) . . ?
C8 C7 C12 122.4(6) . . ?
C16 C8 C7 120.2(6) . . ?
C6 C10 C1 119.9(5) . . ?
N1 C13 C18 122.6(6) . . ?
N1 C16 C8 122.7(6) . . ?
C13 C18 C7 120.2(6) . . ?
C5 C3 C1 119.8(5) . . ?
C6 C9 C5 118.2(5) . . ?
C3 C5 C9 120.8(5) . . ?
C3 C5 C4 120.1(5) . . ?
C9 C5 C4 119.1(5) . . ?
O2 C4 O7 124.2(5) . . ?
O2 C4 C5 119.0(5) . . ?
O7 C4 C5 116.7(5) . . ?
C17 C14 C12 119.4(6) . . ?
C15 C12 C14 117.4(6) . . ?
C15 C12 C7 120.9(6) . . ?
C14 C12 C7 121.6(6) . . ?
C11 C15 C12 119.5(6) . . ?
N2 C17 C14 124.0(7) . . ?
N2 C11 C15 122.5(6) . . ?
N100 C103 O101 111.057(18) . . ?
C102 N100 C103 124.54(2) . . ?
C102 N100 C101 117.39(3) . . ?
C103 N100 C101 115.952(6) . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.120

#####EOF#####
_database_code_depnum_ccdc_archive 'CCDC 917195'
#######################################################################
#
#                 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_CompoundII


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Zincsulfoisophthalate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H11 N2 O9 S Zn'
_chemical_formula_weight         484.71

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   P21/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                   13.818(3)
_cell_length_b                   9.5436(19)
_cell_length_c                   15.309(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.08(3)
_cell_angle_gamma                90.00
_cell_volume                     1813.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3141
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      24.99

_exptl_crystal_description       Needle-like
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS;Sheldrick,1996

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11873
_diffrn_reflns_av_R_equivalents  0.1597
_diffrn_reflns_av_sigmaI/netI    0.1652
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3141
_reflns_number_gt                2200
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0199P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3141
_refine_ls_number_parameters     240
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.901
_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 0.46474(5) 0.07207(5) 0.83707(4) 0.01152(18) Uani 1 1 d . . .
S1 S 0.13432(10) 0.48794(12) 0.97990(8) 0.0116(3) Uani 1 1 d . . .
O5 O 0.0637(3) 0.6095(3) 0.9574(2) 0.0152(7) Uani 1 1 d . . .
O4 O 0.1904(3) 0.4589(4) 1.0845(2) 0.0208(9) Uani 1 1 d . . .
H4A H 0.1472 0.4288 1.1033 0.031 Uiso 1 1 calc R . .
O6 O 0.0837(3) 0.3638(3) 0.9228(3) 0.0215(9) Uani 1 1 d . . .
C14 C 0.3462(4) 0.8569(5) 0.8723(3) 0.0116(10) Uani 1 1 d . . .
O9 O 0.2720(3) 0.9405(3) 0.8534(3) 0.0205(8) Uani 1 1 d . . .
O10 O 0.4367(3) 0.8845(3) 0.8710(2) 0.0172(8) Uani 1 1 d . . .
O3 O 0.5047(3) 0.3677(3) 0.8500(2) 0.0166(8) Uani 1 1 d . . .
O1 O 0.4010(3) 0.0794(4) 0.6920(3) 0.0167(8) Uani 1 1 d D . .
O2 O 0.4018(3) 0.2182(3) 0.8829(2) 0.0154(8) Uani 1 1 d . . .
N1 N 0.6245(3) 0.0615(4) 0.8737(3) 0.0121(9) Uani 1 1 d . . .
C2 C 0.7918(4) -0.0626(5) 0.9546(3) 0.0159(11) Uani 1 1 d . . .
H2 H 0.8284 -0.1427 0.9868 0.019 Uiso 1 1 calc R . .
C3 C 0.8480(4) 0.0482(5) 0.9381(3) 0.0145(11) Uani 1 1 d . . .
C12 C 0.2377(4) 0.5344(5) 0.9452(3) 0.0092(10) Uani 1 1 d . . .
C4 C 0.7887(4) 0.1621(5) 0.8843(3) 0.0122(10) Uani 1 1 d . . .
H4 H 0.8227 0.2356 0.8690 0.015 Uiso 1 1 calc R . .
C8 C 0.3771(4) 0.4605(5) 0.9016(3) 0.0114(10) Uani 1 1 d . . .
C7 C 0.4344(4) 0.3428(5) 0.8777(3) 0.0125(10) Uani 1 1 d . . .
C13 C 0.2993(4) 0.4284(4) 0.9339(3) 0.0103(10) Uani 1 1 d . . .
H13 H 0.2891 0.3362 0.9477 0.012 Uiso 1 1 calc R . .
C5 C 0.6784(4) 0.1643(5) 0.8539(3) 0.0127(11) Uani 1 1 d . . .
H5 H 0.6395 0.2407 0.8178 0.015 Uiso 1 1 calc R . .
C1 C 0.6814(4) -0.0527(5) 0.9229(3) 0.0151(11) Uani 1 1 d . . .
H1 H 0.6452 -0.1261 0.9356 0.018 Uiso 1 1 calc R . .
C6 C 0.9670(4) 0.0517(5) 0.9766(3) 0.0156(11) Uani 1 1 d . . .
H6 H 0.9977 0.1333 0.9668 0.025(15) Uiso 1 1 calc R . .
C9 C 0.3955(4) 0.6003(5) 0.8863(3) 0.0107(10) Uani 1 1 d . . .
H9 H 0.4500 0.6227 0.8687 0.013 Uiso 1 1 calc R . .
C11 C 0.2514(4) 0.6734(5) 0.9241(3) 0.0129(11) Uani 1 1 d . . .
H11 H 0.2065 0.7432 0.9279 0.016 Uiso 1 1 calc R . .
C10 C 0.3323(4) 0.7064(5) 0.8973(3) 0.0103(10) Uani 1 1 d . . .
N100 N 0.1115 0.1065 0.7246 0.0173(9) Uiso 1 1 d . . .
C100 C 0.0367 0.0813 0.7695 0.0270(13) Uiso 1 1 d . . .
C101 C 0.1302 0.2583 0.7138 0.0242(12) Uiso 1 1 d . . .
O100 O 0.0819 0.1090 0.8490 1.84(11) Uiso 1 1 d . . .
C102 C 0.1796 0.0724 0.7672 1.55(11) Uiso 1 1 d . . .
H1A H 0.418(5) 0.017(5) 0.660(4) 0.045(19) Uiso 1 1 d D . .
H1B H 0.334(2) 0.056(6) 0.665(4) 0.06(2) Uiso 1 1 d 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
Zn1 0.0087(4) 0.0098(3) 0.0157(3) -0.0003(2) 0.0050(3) 0.0002(2)
S1 0.0077(7) 0.0148(6) 0.0117(6) 0.0015(4) 0.0037(6) 0.0005(5)
O5 0.008(2) 0.0197(18) 0.0161(18) 0.0007(14) 0.0036(17) 0.0011(15)
O4 0.011(2) 0.039(2) 0.0128(19) 0.0139(15) 0.0050(18) 0.0040(17)
O6 0.020(2) 0.0179(19) 0.033(2) -0.0029(15) 0.018(2) -0.0061(16)
C14 0.013(3) 0.011(2) 0.009(2) -0.0020(18) 0.004(2) 0.002(2)
O9 0.013(2) 0.0122(18) 0.033(2) 0.0049(15) 0.0072(19) 0.0023(16)
O10 0.011(2) 0.0161(18) 0.028(2) 0.0019(15) 0.0108(18) -0.0009(16)
O3 0.013(2) 0.0153(18) 0.026(2) -0.0006(14) 0.0134(18) 0.0002(15)
O1 0.010(2) 0.022(2) 0.015(2) -0.0041(14) 0.0017(18) -0.0025(17)
O2 0.019(2) 0.0083(17) 0.025(2) 0.0005(13) 0.0145(18) 0.0005(15)
N1 0.006(2) 0.014(2) 0.009(2) 0.0010(15) -0.0029(19) -0.0014(17)
C2 0.009(3) 0.020(3) 0.015(3) 0.0025(19) 0.002(2) 0.002(2)
C3 0.008(3) 0.024(3) 0.008(2) -0.0020(19) 0.001(2) -0.003(2)
C12 0.006(3) 0.012(2) 0.008(2) -0.0003(18) 0.002(2) -0.002(2)
C4 0.011(3) 0.011(3) 0.014(2) -0.0033(18) 0.005(2) -0.004(2)
C8 0.008(3) 0.013(2) 0.010(2) 0.0001(18) 0.002(2) 0.004(2)
C7 0.011(3) 0.012(2) 0.013(2) -0.0025(18) 0.004(2) -0.003(2)
C13 0.008(3) 0.009(2) 0.012(3) 0.0035(17) 0.003(2) 0.000(2)
C5 0.009(3) 0.017(3) 0.014(3) -0.0040(19) 0.007(2) -0.004(2)
C1 0.011(3) 0.011(3) 0.021(3) -0.0011(19) 0.004(2) -0.003(2)
C6 0.012(3) 0.025(3) 0.012(3) -0.002(2) 0.008(2) -0.001(2)
C9 0.011(3) 0.013(2) 0.007(2) -0.0010(18) 0.004(2) -0.001(2)
C11 0.012(3) 0.013(3) 0.012(2) -0.0016(18) 0.003(2) 0.004(2)
C10 0.008(3) 0.012(2) 0.010(2) -0.0020(18) 0.004(2) -0.004(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.932(3) . ?
Zn1 O10 1.949(3) 1_545 ?
Zn1 O1 1.999(4) . ?
Zn1 N1 2.027(4) . ?
S1 O6 1.456(3) . ?
S1 O5 1.457(3) . ?
S1 O4 1.467(3) . ?
S1 C12 1.786(4) . ?
C14 O9 1.229(5) . ?
C14 O10 1.287(5) . ?
C14 C10 1.520(6) . ?
O9 C102 1.864(3) 1_565 ?
O10 Zn1 1.949(3) 1_565 ?
O3 C7 1.241(5) . ?
O2 C7 1.287(5) . ?
N1 C5 1.344(5) . ?
N1 C1 1.361(6) . ?
C2 C1 1.385(7) . ?
C2 C3 1.399(6) . ?
C3 C4 1.392(6) . ?
C3 C6 1.483(7) . ?
C12 C13 1.380(6) . ?
C12 C11 1.397(6) . ?
C4 C5 1.385(6) . ?
C8 C9 1.397(6) . ?
C8 C13 1.401(6) . ?
C8 C7 1.509(6) . ?
C6 C6 1.320(9) 3_757 ?
C9 C10 1.395(6) . ?
C11 C10 1.386(6) . ?
N100 C102 0.9359(3) . ?
N100 C100 1.4902(3) . ?
N100 C101 1.4939(3) . ?
C100 O100 1.1286(4) . ?
C100 C102 1.9911(4) . ?
C101 C102 1.9474(4) . ?
C102 O9 1.864(3) 1_545 ?

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
O2 Zn1 O10 113.08(13) . 1_545 ?
O2 Zn1 O1 109.28(15) . . ?
O10 Zn1 O1 106.63(14) 1_545 . ?
O2 Zn1 N1 123.02(15) . . ?
O10 Zn1 N1 101.55(15) 1_545 . ?
O1 Zn1 N1 101.73(16) . . ?
O6 S1 O5 114.3(2) . . ?
O6 S1 O4 112.7(2) . . ?
O5 S1 O4 112.68(19) . . ?
O6 S1 C12 105.09(19) . . ?
O5 S1 C12 105.8(2) . . ?
O4 S1 C12 105.3(2) . . ?
O9 C14 O10 125.4(4) . . ?
O9 C14 C10 119.2(4) . . ?
O10 C14 C10 115.4(4) . . ?
C14 O9 C102 147.8(3) . 1_565 ?
C14 O10 Zn1 120.0(3) . 1_565 ?
C7 O2 Zn1 114.7(3) . . ?
C5 N1 C1 117.8(4) . . ?
C5 N1 Zn1 123.0(3) . . ?
C1 N1 Zn1 119.1(3) . . ?
C1 C2 C3 119.9(5) . . ?
C4 C3 C2 117.8(5) . . ?
C4 C3 C6 118.6(4) . . ?
C2 C3 C6 123.5(5) . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 S1 118.2(3) . . ?
C11 C12 S1 120.8(3) . . ?
C5 C4 C3 119.1(4) . . ?
C9 C8 C13 119.5(4) . . ?
C9 C8 C7 121.1(4) . . ?
C13 C8 C7 119.3(4) . . ?
O3 C7 O2 123.1(4) . . ?
O3 C7 C8 120.9(4) . . ?
O2 C7 C8 115.9(4) . . ?
C12 C13 C8 119.6(4) . . ?
N1 C5 C4 123.4(5) . . ?
N1 C1 C2 121.8(4) . . ?
C6 C6 C3 125.3(6) 3_757 . ?
C10 C9 C8 120.2(4) . . ?
C10 C11 C12 119.5(4) . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 C14 119.8(4) . . ?
C9 C10 C14 120.0(4) . . ?
C102 N100 C100 108.125(16) . . ?
C102 N100 C101 104.176(9) . . ?
C100 N100 C101 113.336(1) . . ?
O100 C100 N100 107.02(2) . . ?
O100 C100 C102 86.94(3) . . ?
N100 C100 C102 26.534(11) . . ?
N100 C101 C102 27.773(11) . . ?
N100 C102 O9 153.32(11) . 1_545 ?
N100 C102 C101 48.051(4) . . ?
O9 C102 C101 156.50(11) 1_545 . ?
N100 C102 C100 45.341(13) . . ?
O9 C102 C100 113.09(10) 1_545 . ?
C101 C102 C100 78.540(12) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.156
#####EOF#####
_database_code_depnum_ccdc_archive 'CCDC 917196'
#######################################################################
#
#                 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_CompoundIII


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            zincsulfoisophthalate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10.25 H10 N1.25 O5.50 S0.75 Zn0.75'
_chemical_formula_weight         311.77

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   P21/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                   17.614(4)
_cell_length_b                   21.916(4)
_cell_length_c                   18.046(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.64(3)
_cell_angle_gamma                90.00
_cell_volume                     6709(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6439
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2540
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS;Sheldrick,1996


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41448
_diffrn_reflns_av_R_equivalents  0.1610
_diffrn_reflns_av_sigmaI/netI    0.2051
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11139
_reflns_number_gt                6439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11139
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.2030
_refine_ls_wR_factor_gt          0.1865
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_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 0.49405(3) 0.17977(3) 0.49215(3) 0.0203(2) Uani 1 1 d . . .
Zn2 Zn 0.30802(4) 0.23757(3) 0.48934(4) 0.0222(2) Uani 1 1 d . . .
Zn3 Zn 0.67548(4) 0.25715(3) 0.98931(4) 0.0207(2) Uani 1 1 d . . .
S1 S 0.06994(10) -0.01124(8) 0.35536(14) 0.0487(5) Uani 1 1 d . . .
S2 S 0.63665(8) 0.12333(7) 0.87713(8) 0.0264(4) Uani 1 1 d . . .
S3 S 0.34036(8) 0.36499(7) 0.60605(8) 0.0260(4) Uani 1 1 d . . .
O1 O 0.3498(2) 0.19990(17) 0.5954(2) 0.0266(9) Uani 1 1 d . . .
O2 O 0.6677(2) 0.16208(16) 0.9456(2) 0.0234(9) Uani 1 1 d . . .
O3 O 0.3185(2) 0.33208(17) 0.5332(2) 0.0257(9) Uani 1 1 d . . .
C1 C 0.2962(3) 0.0505(3) 0.4223(3) 0.0245(13) Uani 1 1 d . . .
O4 O 0.4044(2) 0.24323(17) 0.9515(2) 0.0242(9) Uani 1 1 d . . .
O5 O 0.4095(2) 0.11198(17) 0.4594(2) 0.0276(9) Uani 1 1 d . . .
O6 O 0.6879(2) 0.28867(19) 0.6182(2) 0.0317(10) Uani 1 1 d . . .
O7 O 0.2962(2) 0.21732(18) 0.8630(2) 0.0264(9) Uani 1 1 d . . .
O8 O 0.5116(2) 0.31945(17) 0.8880(2) 0.0247(9) Uani 1 1 d . . .
O9 O 0.5804(2) 0.26020(17) 0.5291(2) 0.0255(9) Uani 1 1 d . . .
O10 O 0.4182(2) -0.11566(17) 0.4677(2) 0.0267(9) Uani 1 1 d . . .
O11 O 0.6326(2) 0.29296(18) 0.8841(2) 0.0287(10) Uani 1 1 d . . .
O12 O 0.4765(2) 0.18463(16) 0.5966(2) 0.0229(9) Uani 1 1 d . . .
O13 O 0.2930(2) 0.3502(2) 0.6580(3) 0.0494(14) Uani 1 1 d . . .
O14 O 0.6232(3) 0.06055(19) 0.8989(3) 0.0473(12) Uani 1 1 d . . .
O15 O 0.3040(2) -0.1649(2) 0.4463(3) 0.0386(11) Uani 1 1 d . . .
O16 O 0.2909(2) 0.15899(18) 0.4273(2) 0.0305(10) Uani 1 1 d . . .
O17 O 0.3432(2) 0.43057(18) 0.5933(2) 0.0366(11) Uani 1 1 d . . .
O18 O 0.6844(3) 0.1269(2) 0.8243(2) 0.0461(13) Uani 1 1 d . . .
C2 C 0.3930(3) 0.1972(2) 0.7577(3) 0.0185(12) Uani 1 1 d . . .
H2 H 0.3420 0.2102 0.7341 0.022 Uiso 1 1 calc R . .
C3 C 0.3002(3) -0.0591(3) 0.4269(3) 0.0261(13) Uani 1 1 d . . .
C4 C 0.5398(3) 0.3200(2) 0.7684(3) 0.0215(12) Uani 1 1 d . . .
C5 C 0.5925(3) 0.3046(2) 0.7239(3) 0.0223(12) Uani 1 1 d . . .
H5 H 0.6445 0.2941 0.7478 0.027 Uiso 1 1 calc R . .
C6 C 0.5652(3) 0.3056(2) 0.6439(3) 0.0188(12) Uani 1 1 d . . .
C7 C 0.3699(3) 0.2201(3) 0.8857(3) 0.0240(13) Uani 1 1 d . . .
C8 C 0.2186(3) -0.0615(3) 0.4024(3) 0.0295(14) Uani 1 1 d . . .
H8 H 0.1931 -0.0990 0.3949 0.035 Uiso 1 1 calc R . .
C9 C 0.5179(3) 0.1559(2) 0.7495(3) 0.0209(12) Uani 1 1 d . . .
H9 H 0.5514 0.1431 0.7206 0.025 Uiso 1 1 calc R . .
C10 C 0.4199(3) 0.1961(2) 0.8369(3) 0.0216(12) Uani 1 1 d . . .
C11 C 0.4391(3) 0.3425(2) 0.6528(3) 0.0200(12) Uani 1 1 d . . .
C12 C 0.4884(3) 0.3258(2) 0.6071(3) 0.0221(13) Uani 1 1 d . . .
H12 H 0.4709 0.3280 0.5537 0.026 Uiso 1 1 calc R . .
C13 C 0.3374(4) -0.0041(2) 0.4359(3) 0.0242(14) Uani 1 1 d . . .
H13 H 0.3922 -0.0031 0.4517 0.029 Uiso 1 1 calc R . .
N1 N 0.7913(3) 0.2523(2) 0.9908(3) 0.0238(11) Uani 1 1 d . . .
C14 C 0.2128(3) 0.0491(3) 0.3973(3) 0.0340(15) Uani 1 1 d . . .
H14 H 0.1834 0.0849 0.3864 0.041 Uiso 1 1 calc R . .
C15 C 0.6168(3) 0.2838(3) 0.5953(3) 0.0230(12) Uani 1 1 d . . .
C16 C 0.5417(3) 0.1528(2) 0.8303(3) 0.0252(13) Uani 1 1 d . . .
N2 N 0.1908(3) 0.2416(2) 0.4843(3) 0.0241(11) Uani 1 1 d . . .
C17 C 0.4423(3) 0.1789(2) 0.7133(3) 0.0209(12) Uani 1 1 d . . .
C18 C 0.8889(4) 0.2439(3) 0.9219(4) 0.0341(16) Uani 1 1 d . . .
H18 H 0.9007 0.2367 0.8754 0.041 Uiso 1 1 calc R . .
C19 C 0.4927(3) 0.1737(2) 0.8734(3) 0.0233(13) Uani 1 1 d . . .
H19 H 0.5094 0.1725 0.9269 0.028 Uiso 1 1 calc R . .
C20 C 0.9285(4) 0.2739(3) 1.0532(4) 0.0342(15) Uani 1 1 d . . .
H20 H 0.9667 0.2872 1.0965 0.041 Uiso 1 1 calc R . .
C21 C 0.3364(3) 0.1113(3) 0.4363(3) 0.0249(13) Uani 1 1 d . . .
C22 C 0.4204(3) 0.1880(2) 0.6275(3) 0.0213(12) Uani 1 1 d . . .
C23 C 0.4632(3) 0.3392(2) 0.7327(3) 0.0216(12) Uani 1 1 d . . .
H23 H 0.4289 0.3497 0.7618 0.026 Uiso 1 1 calc R . .
C24 C 0.0343(4) 0.2407(3) 0.4861(4) 0.0251(14) Uani 1 1 d . . .
C25 C 0.5644(3) 0.3107(2) 0.8529(3) 0.0236(13) Uani 1 1 d . . .
C26 C 0.1760(4) -0.0089(3) 0.3894(5) 0.0399(17) Uani 1 1 d . . .
C27 C 0.3452(3) -0.1175(3) 0.4494(3) 0.0237(13) Uani 1 1 d . . .
C28 C 0.8133(4) 0.2397(3) 0.9270(4) 0.0318(15) Uani 1 1 d . . .
H28 H 0.7747 0.2273 0.8835 0.038 Uiso 1 1 calc R . .
C29 C 0.9485(4) 0.2592(3) 0.9878(4) 0.0325(16) Uani 1 1 d . . .
C30 C 0.1705(4) 0.2524(3) 0.5495(4) 0.0392(18) Uani 1 1 d . . .
H30 H 0.2099 0.2598 0.5945 0.047 Uiso 1 1 calc R . .
C31 C 0.0550(4) 0.2283(3) 0.4188(4) 0.0442(18) Uani 1 1 d . . .
H31 H 0.0162 0.2195 0.3737 0.053 Uiso 1 1 calc R . .
C32 C 0.8492(4) 0.2686(3) 1.0545(4) 0.0353(16) Uani 1 1 d . . .
H32 H 0.8360 0.2764 1.1002 0.042 Uiso 1 1 calc R . .
C33 C 0.0903(4) 0.2528(3) 0.5516(5) 0.046(2) Uani 1 1 d . . .
H33 H 0.0770 0.2612 0.5970 0.055 Uiso 1 1 calc R . .
C34 C 0.1340(4) 0.2290(3) 0.4190(4) 0.0456(18) Uani 1 1 d . . .
H34 H 0.1479 0.2208 0.3738 0.055 Uiso 1 1 calc R . .
O19 O 0.0421(3) 0.0465(3) 0.3796(5) 0.097(2) Uani 1 1 d . . .
O20 O 0.0505(4) -0.0245(5) 0.2787(5) 0.125(3) Uani 1 1 d . . .
O21 O 0.0445(3) -0.0608(3) 0.4005(4) 0.093(2) Uani 1 1 d . . .
H21A H 0.0568 -0.0516 0.4462 0.139 Uiso 1 1 calc R . .
N100 N 0.4947(4) -0.0019(2) 0.7022(4) 0.0406(14) Uani 1 1 d . . .
C101 C 0.5811(5) -0.0074(3) 0.7205(5) 0.053(2) Uani 1 1 d . . .
H10A H 0.5975 -0.0042 0.6740 0.080 Uiso 1 1 calc R . .
H10B H 0.5971 -0.0462 0.7443 0.080 Uiso 1 1 calc R . .
H10C H 0.6051 0.0247 0.7551 0.080 Uiso 1 1 calc R . .
C103 C 0.4613(5) -0.0039(3) 0.7604(4) 0.0446(19) Uani 1 1 d . . .
C102 C 0.4528(6) 0.0082(3) 0.6222(5) 0.062(2) Uani 1 1 d . . .
H10D H 0.4896 0.0084 0.5915 0.093 Uiso 1 1 calc R . .
H10F H 0.4259 0.0467 0.6172 0.093 Uiso 1 1 calc R . .
H10E H 0.4150 -0.0239 0.6050 0.093 Uiso 1 1 calc R . .
O100 O 0.3884(4) -0.0005(3) 0.7504(4) 0.087(2) Uani 1 1 d . . .
N300 N 0.6590(4) -0.0005(2) 1.0517(4) 0.0490(17) Uani 1 1 d . . .
H30D H 0.6515 0.0023 1.0004 0.059 Uiso 1 1 calc R . .
H30E H 0.7108 -0.0068 1.0730 0.059 Uiso 1 1 calc R . .
N200 N 0.2077(3) 0.4981(2) 0.6043(4) 0.0465(17) Uani 1 1 d . . .
H20E H 0.1987 0.5346 0.5809 0.056 Uiso 1 1 calc R . .
H20D H 0.2565 0.4859 0.6045 0.056 Uiso 1 1 calc R . .
C301 C 0.6364(5) 0.0584(3) 1.0803(4) 0.054(2) Uani 1 1 d . . .
H30G H 0.6676 0.0906 1.0676 0.081 Uiso 1 1 calc R . .
H30H H 0.6454 0.0563 1.1351 0.081 Uiso 1 1 calc R . .
H30F H 0.5816 0.0662 1.0566 0.081 Uiso 1 1 calc R . .
C202 C 0.1479(5) 0.4524(5) 0.5609(6) 0.105(4) Uani 1 1 d . . .
H20G H 0.1518 0.4490 0.5090 0.157 Uiso 1 1 calc R . .
H20H H 0.0959 0.4657 0.5604 0.157 Uiso 1 1 calc R . .
H20F H 0.1581 0.4133 0.5857 0.157 Uiso 1 1 calc R . .
C302 C 0.6151(5) -0.0536(4) 1.0680(5) 0.059(2) Uani 1 1 d . . .
H30B H 0.6327 -0.0897 1.0475 0.088 Uiso 1 1 calc R . .
H30A H 0.5598 -0.0479 1.0445 0.088 Uiso 1 1 calc R . .
H30C H 0.6241 -0.0579 1.1226 0.088 Uiso 1 1 calc R . .
C201 C 0.2015(6) 0.5039(4) 0.6906(6) 0.072(3) Uani 1 1 d . . .
H20C H 0.2393 0.5332 0.7179 0.108 Uiso 1 1 calc R . .
H20A H 0.2121 0.4649 0.7157 0.108 Uiso 1 1 calc R . .
H20B H 0.1493 0.5169 0.6902 0.108 Uiso 1 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 0.0209(4) 0.0269(4) 0.0146(4) 0.0000(3) 0.0074(3) -0.0006(3)
Zn2 0.0191(4) 0.0263(4) 0.0225(4) 0.0049(3) 0.0076(3) 0.0016(3)
Zn3 0.0185(4) 0.0264(4) 0.0186(4) 0.0046(3) 0.0075(3) 0.0030(3)
S1 0.0163(8) 0.0498(11) 0.0734(15) -0.0255(10) 0.0006(9) -0.0003(7)
S2 0.0277(8) 0.0317(8) 0.0194(8) 0.0016(6) 0.0057(6) 0.0073(6)
S3 0.0257(7) 0.0324(8) 0.0212(8) 0.0036(6) 0.0086(6) 0.0061(6)
O1 0.029(2) 0.029(2) 0.022(2) 0.0084(18) 0.0089(19) 0.0056(18)
O2 0.025(2) 0.021(2) 0.022(2) 0.0039(17) 0.0029(17) 0.0032(16)
O3 0.026(2) 0.027(2) 0.020(2) 0.0028(17) -0.0011(17) -0.0007(17)
C1 0.026(3) 0.034(3) 0.016(3) -0.001(3) 0.008(2) 0.001(3)
O4 0.018(2) 0.035(2) 0.020(2) -0.0049(17) 0.0064(18) 0.0006(16)
O5 0.026(2) 0.024(2) 0.035(2) -0.0013(18) 0.011(2) -0.0043(17)
O6 0.022(2) 0.042(3) 0.033(3) -0.012(2) 0.011(2) -0.0052(19)
O7 0.027(2) 0.033(2) 0.020(2) -0.0054(18) 0.0061(18) -0.0009(18)
O8 0.025(2) 0.031(2) 0.018(2) 0.0062(17) 0.0065(18) 0.0040(17)
O9 0.024(2) 0.034(2) 0.020(2) 0.0013(17) 0.0095(19) 0.0024(17)
O10 0.017(2) 0.026(2) 0.038(2) 0.0050(18) 0.0072(18) -0.0037(16)
O11 0.023(2) 0.037(2) 0.027(2) 0.0118(19) 0.0085(19) 0.0026(18)
O12 0.028(2) 0.028(2) 0.013(2) 0.0002(16) 0.0064(17) -0.0020(17)
O13 0.029(2) 0.092(4) 0.032(3) 0.026(3) 0.018(2) 0.027(3)
O14 0.064(3) 0.023(2) 0.042(3) 0.000(2) -0.008(2) 0.004(2)
O15 0.028(2) 0.040(3) 0.043(3) 0.017(2) 0.001(2) 0.001(2)
O16 0.024(2) 0.029(2) 0.037(3) -0.0001(19) 0.0060(19) 0.0011(18)
O17 0.042(3) 0.032(2) 0.030(2) -0.0037(19) -0.001(2) 0.014(2)
O18 0.035(3) 0.078(4) 0.024(3) -0.005(2) 0.006(2) 0.010(2)
C2 0.023(3) 0.012(3) 0.020(3) -0.001(2) 0.006(2) 0.002(2)
C3 0.028(3) 0.032(3) 0.020(3) -0.005(3) 0.010(3) 0.004(3)
C4 0.033(3) 0.018(3) 0.017(3) -0.001(2) 0.012(3) -0.001(2)
C5 0.021(3) 0.023(3) 0.023(3) -0.001(2) 0.006(2) 0.002(2)
C6 0.022(3) 0.029(3) 0.008(3) 0.001(2) 0.008(2) -0.003(2)
C7 0.031(3) 0.027(3) 0.020(3) 0.001(3) 0.018(3) 0.004(3)
C8 0.021(3) 0.032(3) 0.035(4) -0.012(3) 0.006(3) -0.009(3)
C9 0.020(3) 0.031(3) 0.015(3) 0.005(2) 0.012(2) 0.008(2)
C10 0.027(3) 0.020(3) 0.022(3) -0.002(2) 0.015(3) 0.000(2)
C11 0.023(3) 0.027(3) 0.015(3) 0.002(2) 0.013(2) -0.001(2)
C12 0.017(3) 0.029(3) 0.020(3) 0.008(2) 0.005(2) 0.005(2)
C13 0.019(3) 0.040(4) 0.018(3) -0.002(2) 0.012(3) 0.000(2)
N1 0.016(3) 0.029(3) 0.027(3) 0.001(2) 0.008(2) -0.0022(19)
C14 0.024(3) 0.042(4) 0.031(4) -0.009(3) -0.001(3) 0.008(3)
C15 0.029(3) 0.026(3) 0.012(3) 0.000(2) 0.003(2) -0.001(3)
C16 0.037(3) 0.014(3) 0.025(3) 0.000(2) 0.009(3) 0.004(2)
N2 0.020(3) 0.023(3) 0.030(3) 0.001(2) 0.007(2) -0.0026(19)
C17 0.027(3) 0.021(3) 0.017(3) -0.001(2) 0.011(3) 0.006(2)
C18 0.033(4) 0.043(4) 0.031(4) -0.009(3) 0.016(3) -0.002(3)
C19 0.030(3) 0.019(3) 0.019(3) -0.005(2) 0.004(3) -0.001(2)
C20 0.025(3) 0.044(4) 0.035(4) 0.002(3) 0.011(3) 0.000(3)
C21 0.029(3) 0.035(3) 0.012(3) -0.002(2) 0.007(3) -0.003(3)
C22 0.025(3) 0.022(3) 0.020(3) -0.004(2) 0.011(3) -0.007(2)
C23 0.033(3) 0.014(3) 0.021(3) -0.002(2) 0.012(3) 0.003(2)
C24 0.020(3) 0.030(3) 0.028(4) 0.007(3) 0.011(3) 0.007(2)
C25 0.032(3) 0.022(3) 0.021(3) -0.003(2) 0.014(3) -0.001(2)
C26 0.020(3) 0.047(4) 0.050(5) -0.017(3) 0.003(3) 0.007(3)
C27 0.022(3) 0.034(3) 0.017(3) -0.001(3) 0.007(2) -0.005(3)
C28 0.028(4) 0.041(4) 0.026(4) -0.008(3) 0.008(3) 0.005(3)
C29 0.024(4) 0.041(4) 0.039(4) 0.001(3) 0.018(3) 0.000(3)
C30 0.034(4) 0.051(4) 0.035(4) -0.008(3) 0.014(4) -0.002(3)
C31 0.038(4) 0.050(4) 0.043(5) -0.008(4) 0.007(4) -0.006(3)
C32 0.029(4) 0.041(4) 0.043(4) 0.006(3) 0.022(3) 0.022(3)
C33 0.027(4) 0.069(5) 0.043(5) 0.002(4) 0.013(4) -0.003(3)
C34 0.052(5) 0.045(4) 0.035(4) 0.005(3) 0.003(4) 0.009(4)
O19 0.054(4) 0.066(4) 0.160(7) -0.020(4) 0.010(4) -0.001(3)
O20 0.035(3) 0.247(9) 0.079(6) 0.020(6) -0.011(3) 0.007(5)
O21 0.048(4) 0.118(6) 0.117(6) 0.037(5) 0.030(4) -0.002(4)
N100 0.047(4) 0.042(4) 0.029(3) 0.000(2) 0.006(3) 0.004(3)
C101 0.068(6) 0.055(5) 0.046(5) 0.008(4) 0.030(5) 0.009(4)
C103 0.060(5) 0.050(5) 0.029(4) -0.012(3) 0.021(4) -0.009(4)
C102 0.071(6) 0.070(6) 0.041(5) -0.001(4) 0.010(4) 0.000(4)
O100 0.061(4) 0.152(8) 0.052(4) -0.013(4) 0.025(4) -0.007(4)
N300 0.065(4) 0.050(4) 0.038(4) 0.012(3) 0.022(4) 0.003(3)
N200 0.022(3) 0.064(4) 0.055(4) -0.008(3) 0.013(3) 0.000(3)
C301 0.085(6) 0.046(5) 0.039(4) 0.006(4) 0.028(4) -0.005(4)
C202 0.055(6) 0.139(10) 0.107(9) 0.044(8) -0.001(6) 0.017(6)
C302 0.066(5) 0.064(5) 0.056(5) -0.011(4) 0.032(5) -0.021(4)
C201 0.058(6) 0.083(7) 0.083(8) -0.020(5) 0.033(6) -0.007(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 O8 1.986(4) 4_565 ?
Zn1 O12 1.993(4) . ?
Zn1 O10 2.070(4) 3_656 ?
Zn1 O5 2.074(4) . ?
Zn1 O4 2.293(4) 4_565 ?
Zn1 O9 2.306(4) . ?
Zn2 O1 2.031(4) . ?
Zn2 O16 2.032(4) . ?
Zn2 O4 2.037(4) 4_565 ?
Zn2 N2 2.045(5) . ?
Zn2 O3 2.207(4) . ?
Zn2 O7 2.443(4) 4_565 ?
Zn2 C7 2.579(5) 4_565 ?
Zn3 O11 2.005(4) . ?
Zn3 O9 2.028(4) 4_566 ?
Zn3 N1 2.036(5) . ?
Zn3 O15 2.043(4) 2_656 ?
Zn3 O2 2.219(4) . ?
Zn3 O6 2.489(4) 4_566 ?
Zn3 C15 2.569(6) 4_566 ?
S1 O20 1.364(8) . ?
S1 O19 1.466(6) . ?
S1 O21 1.497(6) . ?
S1 C26 1.803(7) . ?
S2 O18 1.434(4) . ?
S2 O14 1.467(4) . ?
S2 O2 1.478(4) . ?
S2 C16 1.779(6) . ?
S3 O13 1.450(4) . ?
S3 O3 1.457(4) . ?
S3 O17 1.459(4) . ?
S3 C11 1.786(6) . ?
O1 C22 1.250(7) . ?
C1 C13 1.387(7) . ?
C1 C14 1.416(8) . ?
C1 C21 1.497(8) . ?
O4 C7 1.284(7) . ?
O4 Zn2 2.037(4) 4_566 ?
O4 Zn1 2.293(4) 4_566 ?
O5 C21 1.241(7) . ?
O6 C15 1.214(6) . ?
O6 Zn3 2.489(4) 4_565 ?
O7 C7 1.253(7) . ?
O7 Zn2 2.443(4) 4_566 ?
O8 C25 1.273(6) . ?
O8 Zn1 1.986(4) 4_566 ?
O9 C15 1.302(7) . ?
O9 Zn3 2.028(4) 4_565 ?
O10 C27 1.239(6) . ?
O10 Zn1 2.070(4) 3_656 ?
O11 C25 1.244(7) . ?
O12 C22 1.261(6) . ?
O15 C27 1.259(7) . ?
O15 Zn3 2.043(4) 2_646 ?
O16 C21 1.301(7) . ?
C2 C10 1.380(8) . ?
C2 C17 1.390(7) . ?
C3 C13 1.359(7) . ?
C3 C8 1.386(8) . ?
C3 C27 1.504(8) . ?
C4 C23 1.395(8) . ?
C4 C5 1.421(7) . ?
C4 C25 1.482(8) . ?
C5 C6 1.393(8) . ?
C6 C12 1.408(7) . ?
C6 C15 1.501(7) . ?
C7 C10 1.497(7) . ?
C7 Zn2 2.579(5) 4_566 ?
C8 C26 1.362(8) . ?
C9 C16 1.405(8) . ?
C9 C17 1.409(7) . ?
C10 C19 1.365(8) . ?
C11 C23 1.390(8) . ?
C11 C12 1.399(7) . ?
N1 C28 1.340(8) . ?
N1 C32 1.362(9) . ?
C14 C26 1.417(9) . ?
C15 Zn3 2.569(5) 4_565 ?
C16 C19 1.386(8) . ?
N2 C30 1.338(9) . ?
N2 C34 1.353(9) . ?
C17 C22 1.505(8) . ?
C18 C28 1.361(9) . ?
C18 C29 1.399(10) . ?
C20 C29 1.358(9) . ?
C20 C32 1.408(8) . ?
C24 C33 1.346(10) . ?
C24 C31 1.387(9) . ?
C24 C29 1.520(9) 4_465 ?
C29 C24 1.520(9) 4_666 ?
C30 C33 1.423(10) . ?
C31 C34 1.391(10) . ?
N100 C103 1.336(9) . ?
N100 C102 1.451(10) . ?
N100 C101 1.473(10) . ?
C103 O100 1.250(10) . ?
N300 C302 1.471(8) . ?
N300 C301 1.483(8) . ?
N200 C202 1.510(11) . ?
N200 C201 1.595(12) . ?

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
O8 Zn1 O12 176.43(16) 4_565 . ?
O8 Zn1 O10 92.58(16) 4_565 3_656 ?
O12 Zn1 O10 89.81(16) . 3_656 ?
O8 Zn1 O5 91.13(15) 4_565 . ?
O12 Zn1 O5 91.46(15) . . ?
O10 Zn1 O5 91.43(17) 3_656 . ?
O8 Zn1 O4 87.73(15) 4_565 4_565 ?
O12 Zn1 O4 89.67(15) . 4_565 ?
O10 Zn1 O4 175.34(15) 3_656 4_565 ?
O5 Zn1 O4 93.22(15) . 4_565 ?
O8 Zn1 O9 90.45(15) 4_565 . ?
O12 Zn1 O9 86.80(14) . . ?
O10 Zn1 O9 92.61(15) 3_656 . ?
O5 Zn1 O9 175.59(14) . . ?
O4 Zn1 O9 82.73(15) 4_565 . ?
O1 Zn2 O16 97.88(16) . . ?
O1 Zn2 O4 106.08(16) . 4_565 ?
O16 Zn2 O4 90.20(16) . 4_565 ?
O1 Zn2 N2 99.44(18) . . ?
O16 Zn2 N2 90.83(17) . . ?
O4 Zn2 N2 154.06(18) 4_565 . ?
O1 Zn2 O3 93.98(15) . . ?
O16 Zn2 O3 168.13(16) . . ?
O4 Zn2 O3 86.00(15) 4_565 . ?
N2 Zn2 O3 87.74(16) . . ?
O1 Zn2 O7 164.19(14) . 4_565 ?
O16 Zn2 O7 82.28(15) . 4_565 ?
O4 Zn2 O7 58.14(14) 4_565 4_565 ?
N2 Zn2 O7 96.36(17) . 4_565 ?
O3 Zn2 O7 86.17(14) . 4_565 ?
O1 Zn2 C7 135.50(18) . 4_565 ?
O16 Zn2 C7 86.22(17) . 4_565 ?
O4 Zn2 C7 29.42(17) 4_565 4_565 ?
N2 Zn2 C7 124.9(2) . 4_565 ?
O3 Zn2 C7 84.95(16) . 4_565 ?
O7 Zn2 C7 28.73(15) 4_565 4_565 ?
O11 Zn3 O9 105.80(16) . 4_566 ?
O11 Zn3 N1 98.84(18) . . ?
O9 Zn3 N1 154.93(19) 4_566 . ?
O11 Zn3 O15 100.07(18) . 2_656 ?
O9 Zn3 O15 89.57(16) 4_566 2_656 ?
N1 Zn3 O15 90.69(18) . 2_656 ?
O11 Zn3 O2 93.42(15) . . ?
O9 Zn3 O2 88.41(14) 4_566 . ?
N1 Zn3 O2 85.50(16) . . ?
O15 Zn3 O2 166.39(17) 2_656 . ?
O11 Zn3 O6 163.56(14) . 4_566 ?
O9 Zn3 O6 57.77(15) 4_566 4_566 ?
N1 Zn3 O6 97.52(17) . 4_566 ?
O15 Zn3 O6 81.29(17) 2_656 4_566 ?
O2 Zn3 O6 86.27(14) . 4_566 ?
O11 Zn3 C15 135.85(17) . 4_566 ?
O9 Zn3 C15 30.06(17) 4_566 4_566 ?
N1 Zn3 C15 125.09(19) . 4_566 ?
O15 Zn3 C15 85.07(18) 2_656 4_566 ?
O2 Zn3 C15 86.46(15) . 4_566 ?
O6 Zn3 C15 27.72(14) 4_566 4_566 ?
O20 S1 O19 118.3(5) . . ?
O20 S1 O21 111.6(5) . . ?
O19 S1 O21 106.9(5) . . ?
O20 S1 C26 107.8(4) . . ?
O19 S1 C26 105.8(3) . . ?
O21 S1 C26 105.6(4) . . ?
O18 S2 O14 113.2(3) . . ?
O18 S2 O2 111.9(3) . . ?
O14 S2 O2 111.4(2) . . ?
O18 S2 C16 108.0(3) . . ?
O14 S2 C16 105.6(3) . . ?
O2 S2 C16 106.1(2) . . ?
O13 S3 O3 114.4(3) . . ?
O13 S3 O17 111.9(3) . . ?
O3 S3 O17 110.9(2) . . ?
O13 S3 C11 106.8(2) . . ?
O3 S3 C11 106.1(2) . . ?
O17 S3 C11 106.1(3) . . ?
C22 O1 Zn2 125.7(3) . . ?
S2 O2 Zn3 144.1(2) . . ?
S3 O3 Zn2 139.9(2) . . ?
C13 C1 C14 119.0(5) . . ?
C13 C1 C21 122.5(5) . . ?
C14 C1 C21 118.4(5) . . ?
C7 O4 Zn2 99.4(3) . 4_566 ?
C7 O4 Zn1 134.4(4) . 4_566 ?
Zn2 O4 Zn1 107.76(16) 4_566 4_566 ?
C21 O5 Zn1 134.8(4) . . ?
C15 O6 Zn3 79.8(3) . 4_565 ?
C7 O7 Zn2 81.7(3) . 4_566 ?
C25 O8 Zn1 142.6(4) . 4_566 ?
C15 O9 Zn3 98.6(3) . 4_565 ?
C15 O9 Zn1 133.8(3) . . ?
Zn3 O9 Zn1 107.32(17) 4_565 . ?
C27 O10 Zn1 134.0(4) . 3_656 ?
C25 O11 Zn3 128.6(4) . . ?
C22 O12 Zn1 139.5(4) . . ?
C27 O15 Zn3 130.7(4) . 2_646 ?
C21 O16 Zn2 128.1(4) . . ?
C10 C2 C17 120.0(5) . . ?
C13 C3 C8 119.7(5) . . ?
C13 C3 C27 121.4(5) . . ?
C8 C3 C27 118.6(5) . . ?
C23 C4 C5 120.5(5) . . ?
C23 C4 C25 119.6(5) . . ?
C5 C4 C25 119.7(5) . . ?
C6 C5 C4 119.1(5) . . ?
C5 C6 C12 120.9(5) . . ?
C5 C6 C15 120.4(5) . . ?
C12 C6 C15 118.7(5) . . ?
O7 C7 O4 120.8(5) . . ?
O7 C7 C10 120.8(5) . . ?
O4 C7 C10 118.4(5) . . ?
O7 C7 Zn2 69.6(3) . 4_566 ?
O4 C7 Zn2 51.2(2) . 4_566 ?
C10 C7 Zn2 169.4(4) . 4_566 ?
C26 C8 C3 120.0(6) . . ?
C16 C9 C17 118.7(5) . . ?
C19 C10 C2 121.4(5) . . ?
C19 C10 C7 117.9(5) . . ?
C2 C10 C7 120.7(5) . . ?
C23 C11 C12 122.2(5) . . ?
C23 C11 S3 119.4(4) . . ?
C12 C11 S3 118.3(4) . . ?
C11 C12 C6 118.3(5) . . ?
C3 C13 C1 122.2(6) . . ?
C28 N1 C32 117.1(5) . . ?
C28 N1 Zn3 121.3(4) . . ?
C32 N1 Zn3 121.2(4) . . ?
C1 C14 C26 117.3(6) . . ?
O6 C15 O9 123.7(5) . . ?
O6 C15 C6 120.3(5) . . ?
O9 C15 C6 115.9(5) . . ?
O6 C15 Zn3 72.5(3) . 4_565 ?
O9 C15 Zn3 51.3(3) . 4_565 ?
C6 C15 Zn3 167.1(4) . 4_565 ?
C19 C16 C9 120.6(5) . . ?
C19 C16 S2 120.1(5) . . ?
C9 C16 S2 119.3(4) . . ?
C30 N2 C34 119.5(6) . . ?
C30 N2 Zn2 118.3(5) . . ?
C34 N2 Zn2 122.0(5) . . ?
C2 C17 C9 119.6(5) . . ?
C2 C17 C22 121.9(5) . . ?
C9 C17 C22 118.2(5) . . ?
C28 C18 C29 118.9(6) . . ?
C10 C19 C16 119.6(5) . . ?
C29 C20 C32 119.1(7) . . ?
O5 C21 O16 125.5(5) . . ?
O5 C21 C1 117.9(5) . . ?
O16 C21 C1 116.5(5) . . ?
O1 C22 O12 127.5(5) . . ?
O1 C22 C17 116.8(5) . . ?
O12 C22 C17 115.7(5) . . ?
C11 C23 C4 118.8(5) . . ?
C33 C24 C31 120.3(6) . . ?
C33 C24 C29 118.7(6) . 4_465 ?
C31 C24 C29 121.0(6) . 4_465 ?
O11 C25 O8 124.5(5) . . ?
O11 C25 C4 119.2(5) . . ?
O8 C25 C4 116.2(5) . . ?
C8 C26 C14 121.7(6) . . ?
C8 C26 S1 120.5(5) . . ?
C14 C26 S1 117.7(5) . . ?
O10 C27 O15 125.7(5) . . ?
O10 C27 C3 118.5(5) . . ?
O15 C27 C3 115.8(5) . . ?
N1 C28 C18 123.9(6) . . ?
C20 C29 C18 119.0(6) . . ?
C20 C29 C24 120.6(6) . 4_666 ?
C18 C29 C24 120.4(6) . 4_666 ?
N2 C30 C33 121.7(7) . . ?
C24 C31 C34 119.6(7) . . ?
N1 C32 C20 121.9(6) . . ?
C24 C33 C30 118.3(7) . . ?
N2 C34 C31 120.6(7) . . ?
C103 N100 C102 125.0(7) . . ?
C103 N100 C101 118.0(6) . . ?
C102 N100 C101 117.0(6) . . ?
O100 C103 N100 122.6(7) . . ?
C302 N300 C301 114.5(6) . . ?
C202 N200 C201 109.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.119
####EOF####
_database_code_depnum_ccdc_archive 'CCDC 917197'