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


#######################################################################
#
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#                                CCDC 
# 
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# 
#  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 
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data_DMTDC-C2H5
_database_code_depnum_ccdc_archive 'CCDC 902283'
#TrackingRef 'crystal data.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H16 O4 S2'
_chemical_formula_weight         312.39

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.542(3)
_cell_length_b                   8.464(5)
_cell_length_c                   13.006(6)
_cell_angle_alpha                102.844(3)
_cell_angle_beta                 100.097(3)
_cell_angle_gamma                107.616(4)
_cell_volume                     744.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      23.55
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             328
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4022
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         25.39
_reflns_number_total             2696
_reflns_number_gt                1983
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+0.4856P] 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         2696
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
S1 S 0.58092(13) 0.07064(11) 0.88862(7) 0.0495(3) Uani 1 1 d . . .
S2 S 0.80883(13) 0.33316(11) 1.11862(7) 0.0485(3) Uani 1 1 d . . .
O3 O 0.9905(4) 0.8363(3) 1.23499(19) 0.0570(6) Uani 1 1 d . . .
C6 C 0.7831(4) 0.5715(4) 1.0238(3) 0.0408(7) Uani 1 1 d . . .
4 C 0.6887(4) 0.4066(4) 0.9415(2) 0.0393(7) Uani 1 1 d . . .
O2 O 0.3859(4) -0.1054(4) 0.6682(2) 0.0717(8) Uani 1 1 d . . .
O4 O 1.0184(4) 0.6257(3) 1.3070(2) 0.0718(8) Uani 1 1 d . . .
C7 C 0.8547(5) 0.5495(4) 1.1218(3) 0.0434(8) Uani 1 1 d . . .
C3 C 0.5888(4) 0.3461(4) 0.8275(3) 0.0431(7) Uani 1 1 d . . .
O1 O 0.3593(4) 0.1105(4) 0.6034(2) 0.0788(9) Uani 1 1 d . . .
C8 C 0.9624(5) 0.6731(4) 1.2301(3) 0.0477(8) Uani 1 1 d . . .
C5 C 0.6932(4) 0.2697(4) 0.9825(2) 0.0412(7) Uani 1 1 d . . .
C2 C 0.5243(5) 0.1703(4) 0.7894(3) 0.0466(8) Uani 1 1 d . . .
C10 C 0.7978(5) 0.7427(5) 1.0045(3) 0.0541(9) Uani 1 1 d . . .
H10A H 0.7373 0.7244 0.9293 0.081 Uiso 1 1 calc R . .
H10B H 0.9310 0.8146 1.0214 0.081 Uiso 1 1 calc R . .
H10C H 0.7344 0.7988 1.0504 0.081 Uiso 1 1 calc R . .
C13 C 1.0950(6) 0.9643(5) 1.3399(3) 0.0623(10) Uani 1 1 d . . .
H13A H 1.2167 0.9514 1.3666 0.075 Uiso 1 1 calc R . .
H13B H 1.0202 0.9497 1.3929 0.075 Uiso 1 1 calc R . .
C9 C 0.5655(6) 0.4635(5) 0.7586(3) 0.0590(10) Uani 1 1 d . . .
H9A H 0.6223 0.5820 0.8033 0.088 Uiso 1 1 calc R . .
H9B H 0.4310 0.4366 0.7274 0.088 Uiso 1 1 calc R . .
H9C H 0.6285 0.4466 0.7012 0.088 Uiso 1 1 calc R . .
C1 C 0.4157(5) 0.0597(5) 0.6777(3) 0.0561(9) Uani 1 1 d . . .
C11 C 0.2867(8) -0.2246(6) 0.5585(4) 0.0918(16) Uani 1 1 d . . .
H11A H 0.1528 -0.2341 0.5412 0.110 Uiso 1 1 calc R . .
H11B H 0.3454 -0.1791 0.5055 0.110 Uiso 1 1 calc R . .
C12 C 0.2967(8) -0.3873(6) 0.5519(4) 0.109(2) Uani 1 1 d . . .
H12A H 0.2307 -0.4635 0.4795 0.163 Uiso 1 1 calc R . .
H12B H 0.2373 -0.4328 0.6037 0.163 Uiso 1 1 calc R . .
H12C H 0.4293 -0.3782 0.5678 0.163 Uiso 1 1 calc R . .
C14 C 1.1291(7) 1.1382(5) 1.3232(4) 0.0896(15) Uani 1 1 d . . .
H14A H 1.1988 1.2264 1.3912 0.134 Uiso 1 1 calc R . .
H14B H 1.0077 1.1496 1.2971 0.134 Uiso 1 1 calc R . .
H14C H 1.2029 1.1509 1.2704 0.134 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
S1 0.0601(6) 0.0427(5) 0.0400(5) 0.0091(4) 0.0072(4) 0.0157(4)
S2 0.0590(6) 0.0451(5) 0.0366(5) 0.0146(4) 0.0042(4) 0.0148(4)
O3 0.0652(16) 0.0439(14) 0.0474(14) 0.0064(11) 0.0025(12) 0.0113(12)
C6 0.0382(17) 0.0460(18) 0.0429(17) 0.0177(14) 0.0150(14) 0.0155(14)
4 0.0363(17) 0.0455(18) 0.0393(17) 0.0170(14) 0.0132(13) 0.0138(14)
O2 0.085(2) 0.0614(17) 0.0476(15) -0.0043(12) -0.0096(13) 0.0261(15)
O4 0.094(2) 0.0575(16) 0.0448(15) 0.0120(12) -0.0046(14) 0.0146(15)
C7 0.0434(18) 0.0437(18) 0.0398(17) 0.0113(14) 0.0103(14) 0.0120(14)
C3 0.0415(18) 0.053(2) 0.0374(17) 0.0169(14) 0.0138(14) 0.0163(15)
O1 0.094(2) 0.084(2) 0.0418(15) 0.0134(14) -0.0064(14) 0.0264(17)
C8 0.0467(19) 0.047(2) 0.0417(18) 0.0101(15) 0.0095(15) 0.0086(15)
C5 0.0425(18) 0.0416(17) 0.0365(16) 0.0124(14) 0.0091(13) 0.0108(14)
C2 0.0456(19) 0.057(2) 0.0341(17) 0.0115(15) 0.0085(14) 0.0168(16)
C10 0.061(2) 0.050(2) 0.053(2) 0.0212(16) 0.0137(17) 0.0193(17)
C13 0.060(2) 0.053(2) 0.051(2) -0.0037(17) 0.0012(18) 0.0094(18)
C9 0.073(3) 0.064(2) 0.043(2) 0.0248(17) 0.0100(18) 0.025(2)
C1 0.053(2) 0.067(3) 0.041(2) 0.0052(17) 0.0080(16) 0.0201(19)
C11 0.107(4) 0.079(3) 0.058(3) -0.015(2) -0.019(2) 0.037(3)
C12 0.141(5) 0.078(3) 0.073(3) -0.008(3) -0.026(3) 0.044(3)
C14 0.102(4) 0.050(3) 0.096(4) 0.004(2) 0.017(3) 0.016(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
S1 C5 1.705(3) . ?
S1 C2 1.752(3) . ?
S2 C5 1.713(3) . ?
S2 C7 1.747(3) . ?
O3 C8 1.317(4) . ?
O3 C13 1.451(4) . ?
C6 C7 1.370(4) . ?
C6 4 1.438(4) . ?
C6 C10 1.501(5) . ?
4 C5 1.385(4) . ?
4 C3 1.437(4) . ?
O2 C1 1.320(5) . ?
O2 C11 1.463(5) . ?
O4 C8 1.214(4) . ?
C7 C8 1.472(4) . ?
C3 C2 1.359(5) . ?
C3 C9 1.506(5) . ?
O1 C1 1.204(4) . ?
C2 C1 1.474(5) . ?
C13 C14 1.488(6) . ?
C11 C12 1.386(6) . ?

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
C5 S1 C2 89.57(16) . . ?
C5 S2 C7 89.62(15) . . ?
C8 O3 C13 116.6(3) . . ?
C7 C6 4 110.5(3) . . ?
C7 C6 C10 125.1(3) . . ?
4 C6 C10 124.4(3) . . ?
C5 4 C3 111.3(3) . . ?
C5 4 C6 112.1(3) . . ?
C3 4 C6 136.6(3) . . ?
C1 O2 C11 115.3(3) . . ?
C6 C7 C8 132.5(3) . . ?
C6 C7 S2 114.1(2) . . ?
C8 C7 S2 113.4(2) . . ?
C2 C3 4 111.3(3) . . ?
C2 C3 C9 124.5(3) . . ?
4 C3 C9 124.1(3) . . ?
O4 C8 O3 124.0(3) . . ?
O4 C8 C7 121.9(3) . . ?
O3 C8 C7 114.1(3) . . ?
4 C5 S1 114.1(2) . . ?
4 C5 S2 113.6(2) . . ?
S1 C5 S2 132.3(2) . . ?
C3 C2 C1 127.8(3) . . ?
C3 C2 S1 113.7(2) . . ?
C1 C2 S1 118.6(3) . . ?
O3 C13 C14 107.3(3) . . ?
O1 C1 O2 123.3(3) . . ?
O1 C1 C2 125.3(4) . . ?
O2 C1 C2 111.4(3) . . ?
C12 C11 O2 110.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.096


data_IFMC-27
_database_code_depnum_ccdc_archive 'CCDC 902284'
#TrackingRef 'crystal data.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H60 N6 O19 S6 Zn4'
_chemical_formula_weight         1478.86

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   18.115(3)
_cell_length_b                   14.489(5)
_cell_length_c                   22.113(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5804(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      23.55

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3032
_exptl_absorpt_coefficient_mu    1.927
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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            28595
_diffrn_reflns_av_R_equivalents  0.1659
_diffrn_reflns_av_sigmaI/netI    0.1996
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8973
_reflns_number_gt                4278
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0234P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_number_reflns         8973
_refine_ls_number_parameters     523
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_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 0.67001(7) 0.50783(11) 0.24932(8) 0.0296(4) Uani 1 1 d . . .
Zn2 Zn 0.74717(9) 0.34432(11) 0.17082(9) 0.0347(5) Uani 1 1 d . . .
Zn3 Zn 0.76290(9) 0.35934(10) 0.31581(8) 0.0289(4) Uani 1 1 d . . .
Zn4 Zn 0.84457(8) 0.50488(11) 0.22543(8) 0.0291(4) Uani 1 1 d . . .
O1 O 0.7525(5) 0.4245(4) 0.2422(5) 0.0229(16) Uani 1 1 d . . .
O2 O 0.7888(4) 0.6302(5) 0.2227(4) 0.028(2) Uani 1 1 d . . .
O3 O 0.6898(5) 0.6309(6) 0.2852(4) 0.039(3) Uani 1 1 d . . .
O4 O 0.6097(5) 0.5284(7) 0.1783(5) 0.047(3) Uani 1 1 d . . .
O5 O 0.6635(6) 0.4235(8) 0.1211(5) 0.069(4) Uani 1 1 d . . .
O6 O 0.8108(5) 0.3603(7) 0.1015(5) 0.039(3) Uani 1 1 d . . .
O7 O 0.8274(5) 0.5053(6) 0.1332(4) 0.053(3) Uani 1 1 d . . .
O8 O 0.8006(6) 0.2235(6) 0.2253(6) 0.084(5) Uani 1 1 d . . .
O9 O 0.7495(6) 0.2265(5) 0.3162(5) 0.058(3) Uani 1 1 d . . .
O10 O 0.8494(5) 0.3826(7) 0.3636(5) 0.047(3) Uani 1 1 d . . .
O11 O 0.8674(5) 0.5229(6) 0.3193(5) 0.041(3) Uani 1 1 d . . .
O12 O 0.5971(5) 0.4618(6) 0.3102(4) 0.042(3) Uani 1 1 d . . .
O13 O 0.6777(5) 0.3902(7) 0.3722(5) 0.046(3) Uani 1 1 d . . .
O14 O 0.6801(6) 0.2313(8) 0.1571(6) 0.083(4) Uiso 1 1 d . . .
O15 O 0.9207(6) 0.3855(7) 0.2225(5) 0.078(4) Uiso 1 1 d . . .
O16 O 0.9411(5) 0.5812(6) 0.2130(5) 0.053(3) Uani 1 1 d . . .
S1 S 0.7061(2) 0.8203(3) 0.3285(2) 0.0596(13) Uani 1 1 d . . .
S2 S 0.4990(2) 0.5811(3) 0.0918(2) 0.0442(12) Uani 1 1 d . . .
S3 S 0.3994(2) 0.6177(3) -0.0211(2) 0.0436(12) Uani 1 1 d . . .
S4 S 0.8918(2) 0.3715(3) -0.0123(2) 0.0564(14) Uani 1 1 d . . .
S5 S 0.7221(3) 0.0366(3) 0.3354(2) 0.0671(14) Uani 1 1 d . . .
S6 S 0.9888(3) 0.5865(3) 0.3895(2) 0.0573(14) Uani 1 1 d . . .
C1 C 0.7457(7) 0.6688(8) 0.2570(6) 0.026(3) Uiso 1 1 d . . .
C2 C 0.7525(7) 0.7726(8) 0.2661(5) 0.034(3) Uiso 1 1 d . . .
C3 C 0.7916(7) 0.8381(10) 0.2288(7) 0.049(4) Uiso 1 1 d . . .
C4 C 0.8306(7) 0.8163(9) 0.1749(7) 0.056(5) Uani 1 1 d . . .
H4A H 0.8484 0.8721 0.1566 0.084 Uiso 1 1 calc R . .
H4B H 0.7981 0.7852 0.1473 0.084 Uiso 1 1 calc R . .
H4C H 0.8716 0.7769 0.1844 0.084 Uiso 1 1 calc R . .
C5 C 0.6222(8) 0.4870(11) 0.1306(7) 0.031(4) Uani 1 1 d . . .
C6 C 0.5784(6) 0.5174(9) 0.0772(7) 0.034(4) Uani 1 1 d . . .
C7 C 0.5860(8) 0.4956(10) 0.0154(6) 0.041(4) Uani 1 1 d . . .
C8 C 0.5270(7) 0.5336(8) -0.0202(6) 0.026(3) Uani 1 1 d . . .
C9 C 0.4769(8) 0.5808(10) 0.0152(7) 0.034(4) Uani 1 1 d . . .
C10 C 0.5016(8) 0.5341(10) -0.0821(7) 0.045(4) Uani 1 1 d . . .
C11 C 0.4357(8) 0.5743(9) -0.0890(6) 0.029(4) Uani 1 1 d . . .
C12 C 0.6455(8) 0.4373(10) -0.0107(7) 0.068(5) Uani 1 1 d . . .
H12A H 0.6788 0.4187 0.0208 0.102 Uiso 1 1 calc R . .
H12B H 0.6720 0.4720 -0.0407 0.102 Uiso 1 1 calc R . .
H12C H 0.6241 0.3836 -0.0292 0.102 Uiso 1 1 calc R . .
C13 C 0.5491(7) 0.4940(9) -0.1326(6) 0.046(4) Uani 1 1 d . . .
H13A H 0.5939 0.4696 -0.1158 0.069 Uiso 1 1 calc R . .
H13B H 0.5609 0.5417 -0.1612 0.069 Uiso 1 1 calc R . .
H13C H 0.5225 0.4456 -0.1527 0.069 Uiso 1 1 calc R . .
C14 C 0.8354(9) 0.4421(10) 0.0941(7) 0.048(5) Uani 1 1 d . . .
C15 C 0.8796(7) 0.4646(9) 0.0383(6) 0.031(4) Uani 1 1 d . . .
C16 C 0.9184(7) 0.5415(9) 0.0254(6) 0.030(4) Uani 1 1 d . . .
C17 C 0.9221(8) 0.6315(9) 0.0564(6) 0.065(5) Uani 1 1 d . . .
H17A H 0.9546 0.6719 0.0346 0.097 Uiso 1 1 calc R . .
H17B H 0.9406 0.6229 0.0967 0.097 Uiso 1 1 calc R . .
H17C H 0.8737 0.6582 0.0582 0.097 Uiso 1 1 calc R . .
C18 C 0.7772(11) 0.1859(10) 0.2692(8) 0.059(6) Uani 1 1 d . . .
C19 C 0.7700(7) 0.0866(10) 0.2744(7) 0.046(4) Uani 1 1 d . . .
C20 C 0.7959(8) 0.0196(9) 0.2341(8) 0.049(4) Uani 1 1 d . . .
C21 C 0.7777(8) -0.0720(9) 0.2532(9) 0.053(5) Uani 1 1 d . . .
C22 C 0.7371(9) -0.0697(8) 0.3031(7) 0.051(5) Uani 1 1 d U . .
C23 C 0.8329(8) 0.0358(9) 0.1794(9) 0.084(6) Uani 1 1 d . . .
H23A H 0.8451 -0.0221 0.1608 0.126 Uiso 1 1 calc R . .
H23B H 0.8773 0.0700 0.1871 0.126 Uiso 1 1 calc R . .
H23C H 0.8015 0.0705 0.1528 0.126 Uiso 1 1 calc R . .
C24 C 0.8864(9) 0.4660(15) 0.3562(8) 0.060(6) Uani 1 1 d . . .
C25 C 0.9494(7) 0.4803(9) 0.3977(6) 0.035(4) Uiso 1 1 d . . .
C26 C 0.9826(8) 0.4243(10) 0.4416(7) 0.041(4) Uani 1 1 d . . .
C27 C 1.0377(8) 0.4758(10) 0.4722(7) 0.048(4) Uani 1 1 d . . .
C28 C 1.0465(8) 0.5622(9) 0.4468(7) 0.033(4) Uani 1 1 d . . .
C29 C 0.9629(9) 0.3226(9) 0.4576(7) 0.085(6) Uani 1 1 d . . .
H29A H 0.9254 0.3007 0.4305 0.128 Uiso 1 1 calc R . .
H29B H 0.9449 0.3197 0.4984 0.128 Uiso 1 1 calc R . .
H29C H 1.0061 0.2848 0.4539 0.128 Uiso 1 1 calc R . .
C30 C 0.6163(9) 0.4267(10) 0.3639(8) 0.047(5) Uani 1 1 d . . .
C31 C 0.6493(11) 0.2152(16) 0.1087(11) 0.118(8) Uiso 1 1 d . . .
C32 C 0.6130(13) 0.0694(17) 0.1417(12) 0.147(9) Uiso 1 1 d . . .
C33 C 0.9807(16) 0.363(2) 0.2521(14) 0.185(12) Uiso 1 1 d . . .
C34 C 0.9877(13) 0.2129(18) 0.2050(12) 0.144(10) Uiso 1 1 d . . .
C35 C 0.9476(6) 0.6556(9) 0.2420(6) 0.033(3) Uiso 1 1 d . . .
C36 C 1.0079(8) 0.8014(12) 0.2701(8) 0.068(5) Uiso 1 1 d . . .
C37? C 1.0678(9) 0.6922(10) 0.1910(7) 0.069(5) Uiso 1 1 d . . .
C38 C 1.0575(12) 0.2853(17) 0.2927(12) 0.151(10) Uiso 1 1 d . . .
C39? C 0.5824(14) 0.1116(18) 0.0364(13) 0.164(11) Uiso 1 1 d . . .
N1 N 0.6196(9) 0.1319(13) 0.1005(8) 0.113(6) Uiso 1 1 d . . .
N2 N 0.9989(10) 0.2816(14) 0.2453(12) 0.131(7) Uiso 1 1 d . . .
N3 N 1.0064(7) 0.7122(8) 0.2348(7) 0.065(4) Uiso 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 0.0316(9) 0.0282(11) 0.0290(10) -0.0015(10) 0.0015(9) 0.0036(8)
Zn2 0.0347(10) 0.0328(10) 0.0366(11) -0.0048(9) 0.0066(10) -0.0047(9)
Zn3 0.0317(10) 0.0238(9) 0.0312(11) 0.0044(9) -0.0032(10) -0.0014(8)
Zn4 0.0293(8) 0.0198(10) 0.0381(11) -0.0004(9) -0.0005(9) -0.0009(9)
O1 0.020(4) 0.017(4) 0.032(4) -0.003(5) -0.006(4) 0.012(5)
O2 0.022(5) 0.019(5) 0.043(7) -0.003(5) 0.013(5) 0.008(4)
O3 0.043(6) 0.022(6) 0.050(7) -0.012(5) 0.001(5) 0.002(5)
O4 0.044(7) 0.062(7) 0.034(7) -0.006(6) -0.019(6) 0.021(6)
O5 0.067(9) 0.109(11) 0.032(7) -0.013(7) -0.023(7) 0.046(8)
O6 0.022(6) 0.045(7) 0.052(7) -0.001(6) 0.010(5) -0.005(5)
O7 0.080(8) 0.033(6) 0.046(7) -0.003(6) -0.001(6) -0.005(6)
O8 0.096(9) 0.014(6) 0.143(13) 0.019(7) 0.070(9) 0.000(6)
O9 0.096(9) 0.024(5) 0.055(7) -0.007(6) -0.004(8) 0.012(6)
O10 0.038(7) 0.059(8) 0.045(7) -0.018(6) -0.013(6) 0.005(6)
O11 0.054(7) 0.043(7) 0.028(7) 0.008(6) -0.015(6) 0.007(5)
O12 0.031(6) 0.059(7) 0.035(6) 0.013(5) 0.015(5) -0.008(5)
O13 0.040(7) 0.053(8) 0.045(8) -0.006(6) -0.009(6) 0.014(6)
O16 0.048(6) 0.036(6) 0.075(8) -0.008(6) 0.007(6) -0.012(5)
S1 0.083(3) 0.034(2) 0.062(3) 0.001(2) 0.020(3) 0.001(2)
S2 0.033(2) 0.059(3) 0.041(3) -0.012(2) -0.004(2) 0.013(2)
S3 0.047(3) 0.040(3) 0.044(3) -0.007(2) -0.013(2) 0.007(2)
S4 0.072(3) 0.044(3) 0.053(3) -0.017(2) 0.025(3) -0.020(2)
S5 0.103(4) 0.028(2) 0.071(4) -0.006(2) 0.014(3) 0.003(2)
S6 0.076(3) 0.048(3) 0.048(3) 0.019(3) -0.038(3) -0.015(3)
C4 0.039(9) 0.068(11) 0.061(12) 0.039(10) -0.017(10) -0.007(8)
C5 0.029(9) 0.030(10) 0.034(11) 0.011(8) -0.009(8) 0.004(8)
C6 0.022(8) 0.040(10) 0.040(9) 0.008(8) -0.010(7) 0.000(7)
C7 0.044(9) 0.048(10) 0.030(9) -0.035(8) 0.011(8) -0.014(9)
C8 0.029(8) 0.023(8) 0.025(8) 0.000(6) 0.003(7) -0.001(6)
C9 0.040(10) 0.034(9) 0.029(9) -0.004(7) -0.009(8) -0.005(8)
C10 0.040(10) 0.061(12) 0.033(10) 0.006(8) -0.003(9) -0.018(9)
C11 0.032(9) 0.030(9) 0.026(9) 0.014(7) -0.008(8) -0.021(8)
C12 0.046(11) 0.085(13) 0.072(13) 0.004(11) 0.007(10) 0.015(10)
C13 0.044(9) 0.056(10) 0.038(9) -0.009(9) 0.009(8) -0.027(9)
C14 0.078(14) 0.031(10) 0.034(10) -0.006(8) -0.035(10) 0.024(10)
C15 0.029(9) 0.035(9) 0.028(9) -0.005(7) 0.018(7) -0.003(7)
C16 0.015(8) 0.036(9) 0.037(9) 0.001(7) 0.008(7) 0.000(7)
C17 0.088(13) 0.049(11) 0.057(12) -0.009(9) 0.058(11) 0.006(10)
C18 0.109(17) 0.009(9) 0.059(13) -0.005(8) -0.010(12) -0.001(10)
C19 0.042(10) 0.042(10) 0.053(11) 0.003(8) 0.008(9) 0.005(8)
C20 0.045(9) 0.029(10) 0.074(14) 0.016(9) -0.013(10) 0.015(8)
C21 0.053(12) 0.023(9) 0.083(14) -0.007(10) -0.007(11) 0.008(7)
C22 0.091(13) 0.002(7) 0.059(12) -0.008(7) -0.014(11) 0.005(8)
C23 0.071(13) 0.025(9) 0.16(2) 0.019(11) 0.051(14) 0.015(9)
C24 0.034(11) 0.114(18) 0.034(11) 0.013(11) -0.022(9) 0.012(11)
C26 0.035(9) 0.042(10) 0.046(10) 0.010(8) -0.006(8) 0.003(8)
C27 0.055(11) 0.046(11) 0.045(11) -0.016(9) -0.013(9) -0.004(9)
C28 0.044(10) 0.017(9) 0.037(10) 0.008(7) -0.030(8) -0.015(7)
C29 0.136(17) 0.051(12) 0.069(14) 0.022(10) -0.043(13) -0.025(11)
C30 0.059(12) 0.015(9) 0.067(13) -0.011(9) 0.004(12) -0.007(9)

_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 1.927(7) . ?
Zn1 O4 1.937(10) . ?
Zn1 O3 1.985(8) . ?
Zn1 O12 2.000(8) . ?
Zn1 Zn3 3.102(2) . ?
Zn2 O6 1.931(10) . ?
Zn2 O1 1.963(10) . ?
Zn2 O14 2.062(11) . ?
Zn2 O5 2.196(11) . ?
Zn2 O8 2.334(12) . ?
Zn2 Zn4 3.160(2) . ?
Zn3 O1 1.890(10) . ?
Zn3 O10 1.919(9) . ?
Zn3 O9 1.940(8) . ?
Zn3 O13 2.033(11) . ?
Zn4 O7 2.063(9) . ?
Zn4 O1 2.068(8) . ?
Zn4 O2 2.078(8) . ?
Zn4 O16 2.087(9) . ?
Zn4 O11 2.133(10) . ?
Zn4 O15 2.212(11) . ?
O2 C1 1.225(13) . ?
O3 C1 1.310(14) . ?
O4 C5 1.236(17) . ?
O5 C5 1.204(16) . ?
O6 C14 1.277(16) . ?
O7 C14 1.268(15) . ?
O8 C18 1.192(17) . ?
O9 C18 1.297(19) . ?
O10 C24 1.391(19) . ?
O11 C24 1.209(18) . ?
O12 C30 1.338(17) . ?
O13 C30 1.246(16) . ?
O14 C31 1.23(2) . ?
O15 C33 1.31(3) . ?
O16 C35 1.261(14) . ?
S1 C2 1.758(12) . ?
S1 C22 1.781(14) 1_565 ?
S2 C6 1.738(13) . ?
S2 C9 1.740(14) . ?
S3 C9 1.703(14) . ?
S3 C11 1.755(14) . ?
S4 C28 1.729(13) 2_764 ?
S4 C15 1.765(13) . ?
S5 C22 1.719(13) . ?
S5 C19 1.760(14) . ?
S6 C28 1.681(14) . ?
S6 C25 1.706(14) . ?
C1 C2 1.522(14) . ?
C2 C3 1.442(15) . ?
C3 C4 1.420(18) . ?
C3 C21 1.432(17) 1_565 ?
C5 C6 1.488(18) . ?
C6 C7 1.411(17) . ?
C7 C8 1.437(17) . ?
C7 C12 1.486(17) . ?
C8 C9 1.379(17) . ?
C8 C10 1.445(17) . ?
C10 C11 1.338(18) . ?
C10 C13 1.525(17) . ?
C11 C30 1.404(18) 2_664 ?
C14 C15 1.508(19) . ?
C15 C16 1.348(16) . ?
C16 C27 1.443(17) 2_764 ?
C16 C17 1.474(17) . ?
C18 C19 1.449(18) . ?
C19 C20 1.399(18) . ?
C20 C23 1.40(2) . ?
C20 C21 1.432(18) . ?
C21 C22 1.33(2) . ?
C21 C3 1.432(17) 1_545 ?
C22 S1 1.781(14) 1_545 ?
C24 C25 1.479(19) . ?
C25 C26 1.401(17) . ?
C26 C27 1.417(17) . ?
C26 C29 1.557(17) . ?
C27 C28 1.381(17) . ?
C27 C16 1.443(17) 2_765 ?
C28 S4 1.729(13) 2_765 ?
C30 C11 1.404(18) 2_665 ?
C31 N1 1.33(2) . ?
C32 N1 1.29(2) . ?
C33 N2 1.23(3) . ?
C33 C38 2.00(3) . ?
C34 N2 1.35(3) . ?
C35 N3 1.354(15) . ?
C36 N3 1.510(18) . ?
C37? N3 1.504(17) . ?
C38 N2 1.49(3) . ?
C39? N1 1.60(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 O4 117.9(4) . . ?
O1 Zn1 O3 117.1(3) . . ?
O4 Zn1 O3 106.7(4) . . ?
O1 Zn1 O12 110.9(4) . . ?
O4 Zn1 O12 103.0(4) . . ?
O3 Zn1 O12 98.6(4) . . ?
O1 Zn1 Zn3 35.3(3) . . ?
O4 Zn1 Zn3 142.9(3) . . ?
O3 Zn1 Zn3 109.6(3) . . ?
O12 Zn1 Zn3 78.9(3) . . ?
O6 Zn2 O1 122.6(4) . . ?
O6 Zn2 O14 109.3(5) . . ?
O1 Zn2 O14 128.1(4) . . ?
O6 Zn2 O5 87.3(4) . . ?
O1 Zn2 O5 97.3(4) . . ?
O14 Zn2 O5 86.2(5) . . ?
O6 Zn2 O8 104.6(4) . . ?
O1 Zn2 O8 90.5(4) . . ?
O14 Zn2 O8 74.0(4) . . ?
O5 Zn2 O8 159.4(4) . . ?
O6 Zn2 Zn4 83.2(3) . . ?
O1 Zn2 Zn4 39.6(3) . . ?
O14 Zn2 Zn4 166.0(4) . . ?
O5 Zn2 Zn4 101.1(3) . . ?
O8 Zn2 Zn4 97.1(3) . . ?
O1 Zn3 O10 117.8(4) . . ?
O1 Zn3 O9 119.1(4) . . ?
O10 Zn3 O9 105.9(4) . . ?
O1 Zn3 O13 110.0(4) . . ?
O10 Zn3 O13 104.1(4) . . ?
O9 Zn3 O13 96.9(4) . . ?
O1 Zn3 Zn1 36.1(3) . . ?
O10 Zn3 Zn1 125.6(3) . . ?
O9 Zn3 Zn1 128.5(3) . . ?
O13 Zn3 Zn1 74.1(3) . . ?
O7 Zn4 O1 93.3(4) . . ?
O7 Zn4 O2 84.0(4) . . ?
O1 Zn4 O2 96.0(3) . . ?
O7 Zn4 O16 89.6(4) . . ?
O1 Zn4 O16 176.2(4) . . ?
O2 Zn4 O16 86.6(3) . . ?
O7 Zn4 O11 172.3(4) . . ?
O1 Zn4 O11 92.9(4) . . ?
O2 Zn4 O11 90.9(4) . . ?
O16 Zn4 O11 84.3(4) . . ?
O7 Zn4 O15 93.8(4) . . ?
O1 Zn4 O15 93.9(3) . . ?
O2 Zn4 O15 169.9(4) . . ?
O16 Zn4 O15 83.6(4) . . ?
O11 Zn4 O15 90.2(4) . . ?
O7 Zn4 Zn2 62.6(3) . . ?
O1 Zn4 Zn2 37.2(3) . . ?
O2 Zn4 Zn2 111.1(2) . . ?
O16 Zn4 Zn2 143.8(3) . . ?
O11 Zn4 Zn2 124.8(3) . . ?
O15 Zn4 Zn2 76.2(3) . . ?
Zn3 O1 Zn1 108.7(5) . . ?
Zn3 O1 Zn2 113.7(3) . . ?
Zn1 O1 Zn2 113.5(5) . . ?
Zn3 O1 Zn4 110.8(4) . . ?
Zn1 O1 Zn4 106.7(3) . . ?
Zn2 O1 Zn4 103.2(5) . . ?
C1 O2 Zn4 133.7(8) . . ?
C1 O3 Zn1 109.0(8) . . ?
C5 O4 Zn1 120.9(10) . . ?
C5 O5 Zn2 137.9(11) . . ?
C14 O6 Zn2 114.9(10) . . ?
C14 O7 Zn4 130.9(9) . . ?
C18 O8 Zn2 128.0(13) . . ?
C18 O9 Zn3 113.5(10) . . ?
C24 O10 Zn3 118.8(10) . . ?
C24 O11 Zn4 129.0(12) . . ?
C30 O12 Zn1 123.5(10) . . ?
C30 O13 Zn3 132.9(12) . . ?
C31 O14 Zn2 123.1(15) . . ?
C33 O15 Zn4 134.2(16) . . ?
C35 O16 Zn4 117.7(9) . . ?
C2 S1 C22 87.3(7) . 1_565 ?
C6 S2 C9 90.5(7) . . ?
C9 S3 C11 89.0(7) . . ?
C28 S4 C15 89.3(6) 2_764 . ?
C22 S5 C19 88.4(7) . . ?
C28 S6 C25 89.5(7) . . ?
O2 C1 O3 126.6(11) . . ?
O2 C1 C2 118.8(11) . . ?
O3 C1 C2 114.5(12) . . ?
C3 C2 C1 127.9(12) . . ?
C3 C2 S1 115.2(9) . . ?
C1 C2 S1 116.9(9) . . ?
C4 C3 C21 127.2(15) . 1_565 ?
C4 C3 C2 125.3(13) . . ?
C21 C3 C2 107.3(13) 1_565 . ?
O5 C5 O4 129.3(16) . . ?
O5 C5 C6 114.9(15) . . ?
O4 C5 C6 115.8(14) . . ?
C7 C6 C5 130.5(13) . . ?
C7 C6 S2 112.3(10) . . ?
C5 C6 S2 116.9(11) . . ?
C6 C7 C8 111.8(12) . . ?
C6 C7 C12 125.1(14) . . ?
C8 C7 C12 123.0(12) . . ?
C9 C8 C7 111.7(12) . . ?
C9 C8 C10 109.0(12) . . ?
C7 C8 C10 139.2(13) . . ?
C8 C9 S3 115.5(11) . . ?
C8 C9 S2 113.7(11) . . ?
S3 C9 S2 130.3(9) . . ?
C11 C10 C8 113.2(14) . . ?
C11 C10 C13 125.9(14) . . ?
C8 C10 C13 120.9(13) . . ?
C10 C11 C30 132.8(15) . 2_664 ?
C10 C11 S3 113.1(11) . . ?
C30 C11 S3 112.8(12) 2_664 . ?
O7 C14 O6 123.0(16) . . ?
O7 C14 C15 117.5(14) . . ?
O6 C14 C15 119.4(13) . . ?
C16 C15 C14 128.9(13) . . ?
C16 C15 S4 115.7(10) . . ?
C14 C15 S4 114.8(10) . . ?
C15 C16 C27 108.4(12) . 2_764 ?
C15 C16 C17 131.1(13) . . ?
C27 C16 C17 120.6(12) 2_764 . ?
O8 C18 O9 125.7(15) . . ?
O8 C18 C19 123.5(16) . . ?
O9 C18 C19 110.6(16) . . ?
C20 C19 C18 127.4(15) . . ?
C20 C19 S5 111.6(11) . . ?
C18 C19 S5 121.0(13) . . ?
C19 C20 C23 126.4(14) . . ?
C19 C20 C21 112.2(15) . . ?
C23 C20 C21 121.3(15) . . ?
C22 C21 C20 110.5(14) . . ?
C22 C21 C3 115.7(14) . 1_545 ?
C20 C21 C3 133.8(17) . 1_545 ?
C21 C22 S5 117.1(11) . . ?
C21 C22 S1 114.5(11) . 1_545 ?
S5 C22 S1 128.3(10) . 1_545 ?
O11 C24 O10 122.3(15) . . ?
O11 C24 C25 122.8(19) . . ?
O10 C24 C25 114.9(14) . . ?
C26 C25 C24 132.9(15) . . ?
C26 C25 S6 114.6(11) . . ?
C24 C25 S6 112.5(12) . . ?
C25 C26 C27 109.1(13) . . ?
C25 C26 C29 127.4(14) . . ?
C27 C26 C29 123.5(13) . . ?
C28 C27 C26 111.4(13) . . ?
C28 C27 C16 115.2(13) . 2_765 ?
C26 C27 C16 133.3(14) . 2_765 ?
C27 C28 S6 115.1(10) . . ?
C27 C28 S4 111.4(11) . 2_765 ?
S6 C28 S4 132.9(8) . 2_765 ?
O13 C30 O12 121.6(16) . . ?
O13 C30 C11 119.0(17) . 2_665 ?
O12 C30 C11 119.2(14) . 2_665 ?
O14 C31 N1 118(2) . . ?
N2 C33 O15 114(3) . . ?
N2 C33 C38 48.1(16) . . ?
O15 C33 C38 160(2) . . ?
O16 C35 N3 122.2(12) . . ?
N2 C38 C33 37.9(11) . . ?
C32 N1 C31 125(2) . . ?
C32 N1 C39? 117(2) . . ?
C31 N1 C39? 117(2) . . ?
C33 N2 C34 138(3) . . ?
C33 N2 C38 94(2) . . ?
C34 N2 C38 127(2) . . ?
C35 N3 C37? 122.7(12) . . ?
C35 N3 C36 118.2(12) . . ?
C37? N3 C36 119.1(11) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.117
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.125 -0.250 0.493 687.3 207.9
2 0.619 0.250 0.993 687.1 209.4
3 0.417 0.028 0.769 7.0 1.2
4 0.917 0.472 0.769 7.0 1.0
5 0.083 0.528 0.269 7.0 1.1
6 0.583 0.972 0.269 7.0 1.1
_platon_squeeze_details          
; ?
;


data_ifmc-28
_database_code_depnum_ccdc_archive 'CCDC 902285'
#TrackingRef 'crystal data.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H95 N7 O20 S6 Zn4'
_chemical_formula_weight         1748.32

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           Cubic
_symmetry_space_group_name_H-M   Fm-3m

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

_cell_length_a                   29.171(7)
_cell_length_b                   29.171(7)
_cell_length_c                   29.171(7)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     24823(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      23.55

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    0.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7280
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21877
_diffrn_reflns_av_R_equivalents  0.1725
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         20.78
_reflns_number_total             710
_reflns_number_gt                538
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1194P)^2^+95.6245P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         710
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2369
_refine_ls_wR_factor_gt          0.2098
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_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 0.28843(4) 0.21157(4) 0.21157(4) 0.0625(10) Uani 1 6 d S . .
O1 O 0.2500 0.2500 0.2500 0.046(5) Uani 1 24 d S . .
C3 C 0.5000 0.2345(4) 0.2345(4) 0.122(7) Uani 1 4 d S . .
O2 O 0.3525(2) 0.2235(2) 0.2235(2) 0.113(3) Uani 1 2 d S . .
S1 S 0.4474(2) 0.2119(2) 0.2119(2) 0.227(5) Uani 0.50 2 d SP . .
C4 C 0.4474(2) 0.2119(2) 0.2119(2) 0.227(5) Uani 0.50 2 d SP . .
C1 C 0.3728(5) 0.2500 0.2500 0.104(7) Uani 1 4 d S . .
C2 C 0.4220(6) 0.2500 0.2500 0.100(5) Uani 1 4 d S . .

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 0.0625(10) 0.0625(10) 0.0625(10) -0.0015(6) 0.0015(6) 0.0015(6)
O1 0.046(5) 0.046(5) 0.046(5) 0.000 0.000 0.000
C3 0.083(12) 0.141(11) 0.141(11) -0.033(14) 0.000 0.000
O2 0.041(5) 0.150(5) 0.150(5) -0.024(6) -0.006(4) -0.006(4)
S1 0.052(4) 0.314(8) 0.314(8) -0.067(9) 0.018(3) 0.018(3)
C4 0.052(4) 0.314(8) 0.314(8) -0.067(9) 0.018(3) 0.018(3)
C1 0.018(10) 0.146(12) 0.146(12) -0.010(16) 0.000 0.000
C2 0.115(16) 0.092(8) 0.092(8) -0.023(11) 0.000 0.000

_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(7) 56 ?
Zn1 O2 1.932(7) 79 ?
Zn1 O2 1.932(7) . ?
Zn1 O1 1.9415(19) . ?
O1 Zn1 1.9415(19) 52 ?
O1 Zn1 1.9415(19) 74 ?
O1 Zn1 1.9415(19) 27 ?
C3 C3 1.28(3) 121_655 ?
C3 S1 1.795(12) . ?
C3 C4 1.795(12) 99_655 ?
C3 S1 1.795(12) 99_655 ?
O2 C1 1.242(8) . ?
S1 C2 1.736(11) . ?
C1 O2 1.242(8) 27 ?
C1 C2 1.43(2) . ?
C2 C4 1.736(11) 27 ?
C2 S1 1.736(11) 27 ?

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 O2 108.5(3) 56 79 ?
O2 Zn1 O2 108.5(3) 56 . ?
O2 Zn1 O2 108.5(3) 79 . ?
O2 Zn1 O1 110.5(3) 56 . ?
O2 Zn1 O1 110.5(3) 79 . ?
O2 Zn1 O1 110.5(3) . . ?
Zn1 O1 Zn1 109.5 52 74 ?
Zn1 O1 Zn1 109.5 52 27 ?
Zn1 O1 Zn1 109.5 74 27 ?
Zn1 O1 Zn1 109.5 52 . ?
Zn1 O1 Zn1 109.5 74 . ?
Zn1 O1 Zn1 109.5 27 . ?
C3 C3 S1 121.2(6) 121_655 . ?
C3 C3 C4 121.2(6) 121_655 99_655 ?
S1 C3 C4 117.6(12) . 99_655 ?
C3 C3 S1 121.2(6) 121_655 99_655 ?
S1 C3 S1 117.6(12) . 99_655 ?
C4 C3 S1 0.0(9) 99_655 99_655 ?
C1 O2 Zn1 133.3(9) . . ?
C2 S1 C3 84.1(9) . . ?
O2 C1 O2 123.0(15) . 27 ?
O2 C1 C2 118.5(7) . . ?
O2 C1 C2 118.5(7) 27 . ?
C1 C2 C4 115.3(6) . 27 ?
C1 C2 S1 115.3(6) . 27 ?
C4 C2 S1 0.0(8) 27 27 ?
C1 C2 S1 115.3(6) . . ?
C4 C2 S1 129.5(12) 27 . ?
S1 C2 S1 129.5(12) 27 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn1 O1 Zn1 120.0 56 . . 52 ?
O2 Zn1 O1 Zn1 0.0 79 . . 52 ?
O2 Zn1 O1 Zn1 -120.0 . . . 52 ?
O2 Zn1 O1 Zn1 0.0 56 . . 74 ?
O2 Zn1 O1 Zn1 -120.0 79 . . 74 ?
O2 Zn1 O1 Zn1 120.0 . . . 74 ?
O2 Zn1 O1 Zn1 -120.0 56 . . 27 ?
O2 Zn1 O1 Zn1 120.0 79 . . 27 ?
O2 Zn1 O1 Zn1 0.0 . . . 27 ?
O2 Zn1 O2 C1 121.2(3) 56 . . . ?
O2 Zn1 O2 C1 -121.2(3) 79 . . . ?
O1 Zn1 O2 C1 0.0 . . . . ?
C3 C3 S1 C2 0.0 121_655 . . . ?
C4 C3 S1 C2 180.0 99_655 . . . ?
S1 C3 S1 C2 180.0 99_655 . . . ?
Zn1 O2 C1 O2 0.000(1) . . . 27 ?
Zn1 O2 C1 C2 180.0 . . . . ?
O2 C1 C2 C4 180.0 . . . 27 ?
O2 C1 C2 C4 0.0 27 . . 27 ?
O2 C1 C2 S1 180.0 . . . 27 ?
O2 C1 C2 S1 0.0 27 . . 27 ?
O2 C1 C2 S1 0.0 . . . . ?
O2 C1 C2 S1 180.0 27 . . . ?
C3 S1 C2 C1 180.0 . . . . ?
C3 S1 C2 C4 0.0 . . . 27 ?
C3 S1 C2 S1 0.0 . . . 27 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        20.78
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.057
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.008 -0.018 -0.009 19884.2 391.1
_platon_squeeze_details          
; ?
;