# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kl133rm
_database_code_depnum_ccdc_archive 'CCDC 1024317'
_audit_update_record             
;
2014-09-15 deposited with the CCDC.
2015-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H10 Cd O7 S'
_chemical_formula_weight         434.68

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   21.896(3)
_cell_length_b                   13.1180(14)
_cell_length_c                   12.3002(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.635(2)
_cell_angle_gamma                90.00
_cell_volume                     3367.0(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3076
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.91

_exptl_crystal_description       rods
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_T_max  0.8227
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(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  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7566
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3149
_reflns_number_gt                2783
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ?
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 0.000 0.000 -0.009 310.5 86.6
2 0.500 0.500 -0.007 310.5 86.6
_platon_squeeze_details          
; ?
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0429P)²+11.9574P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3149
_refine_ls_number_parameters     214
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_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
Cd1 Cd 0.461691(15) 0.02454(3) 0.60786(3) 0.02395(13) Uani 1 1 d . . .
S1 S 0.25737(5) 0.47638(9) 0.33380(9) 0.0245(3) Uani 1 1 d . . .
O1 O 0.46853(15) 0.0890(3) 0.4204(3) 0.0315(8) Uani 1 1 d . . .
O2 O 0.43119(17) 0.0889(3) 0.2303(3) 0.0402(9) Uani 1 1 d . . .
O3 O 0.25032(16) 0.4819(3) 0.4469(3) 0.0327(8) Uani 1 1 d . . .
O4 O 0.20070(15) 0.4667(3) 0.2380(3) 0.0322(8) Uani 1 1 d . . .
O5 O 0.45371(18) 0.8682(3) 0.3446(3) 0.0457(10) Uani 1 1 d . . .
O6 O 0.40472(17) 0.8570(3) 0.1569(3) 0.0409(9) Uani 1 1 d . . .
O7 O 0.36596(18) -0.0385(4) 0.4958(3) 0.0529(11) Uani 1 1 d D . .
C1 C 0.4326(2) 0.1227(3) 0.3260(4) 0.0228(9) Uani 1 1 d . . .
C2 C 0.3886(2) 0.2111(4) 0.3281(4) 0.0262(10) Uani 1 1 d . . .
C3 C 0.3414(2) 0.2391(4) 0.2295(4) 0.0348(12) Uani 1 1 d . . .
H3 H 0.3369 0.2031 0.1624 0.042 Uiso 1 1 calc R . .
C4 C 0.3009(2) 0.3198(4) 0.2294(4) 0.0319(11) Uani 1 1 d . . .
H4 H 0.2690 0.3378 0.1630 0.038 Uiso 1 1 calc R . .
C5 C 0.3086(2) 0.3737(3) 0.3302(4) 0.0246(10) Uani 1 1 d . . .
C6 C 0.3568(2) 0.3474(4) 0.4280(4) 0.0306(11) Uani 1 1 d . . .
H6 H 0.3623 0.3847 0.4946 0.037 Uiso 1 1 calc R . .
C7 C 0.3966(2) 0.2661(4) 0.4275(4) 0.0301(11) Uani 1 1 d . . .
H7 H 0.4287 0.2483 0.4937 0.036 Uiso 1 1 calc R . .
C8 C 0.2997(2) 0.5847(3) 0.3142(4) 0.0251(10) Uani 1 1 d . . .
C9 C 0.2892(2) 0.6229(4) 0.2043(4) 0.0303(11) Uani 1 1 d . . .
H9 H 0.2586 0.5937 0.1426 0.036 Uiso 1 1 calc R . .
C10 C 0.3251(2) 0.7045(4) 0.1893(4) 0.0334(11) Uani 1 1 d . . .
H10 H 0.3180 0.7312 0.1165 0.040 Uiso 1 1 calc R . .
C11 C 0.3713(2) 0.7479(3) 0.2796(4) 0.0257(10) Uani 1 1 d . . .
C12 C 0.3795(2) 0.7114(4) 0.3886(4) 0.0365(12) Uani 1 1 d . . .
H12 H 0.4096 0.7419 0.4502 0.044 Uiso 1 1 calc R . .
C13 C 0.3441(2) 0.6313(4) 0.4071(4) 0.0337(11) Uani 1 1 d . . .
H13 H 0.3495 0.6080 0.4808 0.040 Uiso 1 1 calc R . .
C14 C 0.4134(2) 0.8312(4) 0.2590(4) 0.0313(11) Uani 1 1 d . . .
H7A H 0.351(2) -0.033(4) 0.4169(17) 0.050 Uiso 1 1 d D . .
H7B H 0.3334(19) -0.021(4) 0.528(4) 0.050 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O6 2.189(3) 6_566 ?
Cd1 O1 2.236(3) 5_656 ?
Cd1 O5 2.258(3) 5_666 ?
Cd1 O7 2.286(4) . ?
Cd1 O2 2.353(3) 6_556 ?
Cd1 O1 2.502(3) . ?
Cd1 Cd1 3.3893(7) 2_656 ?
S1 O4 1.435(3) . ?
S1 O3 1.447(3) . ?
S1 C8 1.754(5) . ?
S1 C5 1.762(5) . ?
O1 C1 1.269(5) . ?
O1 Cd1 2.236(3) 5_656 ?
O2 C1 1.249(5) . ?
O2 Cd1 2.353(3) 6 ?
O5 C14 1.248(6) . ?
O5 Cd1 2.258(3) 5_666 ?
O6 C14 1.259(6) . ?
O6 Cd1 2.189(3) 6_565 ?
O7 H7A 0.928(19) . ?
O7 H7B 0.945(19) . ?
C1 C2 1.512(6) . ?
C2 C3 1.384(6) . ?
C2 C7 1.385(6) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(6) . ?
C6 C7 1.378(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.393(6) . ?
C8 C13 1.396(6) . ?
C9 C10 1.373(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(6) . ?
C11 C14 1.499(6) . ?
C12 C13 1.365(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cd1 O1 171.71(13) 6_566 5_656 ?
O6 Cd1 O5 88.69(15) 6_566 5_666 ?
O1 Cd1 O5 84.84(14) 5_656 5_666 ?
O6 Cd1 O7 85.87(15) 6_566 . ?
O1 Cd1 O7 102.13(14) 5_656 . ?
O5 Cd1 O7 155.79(15) 5_666 . ?
O6 Cd1 O2 88.69(14) 6_566 6_556 ?
O1 Cd1 O2 91.03(12) 5_656 6_556 ?
O5 Cd1 O2 126.72(12) 5_666 6_556 ?
O7 Cd1 O2 76.77(13) . 6_556 ?
O6 Cd1 O1 102.22(12) 6_566 . ?
O1 Cd1 O1 81.23(11) 5_656 . ?
O5 Cd1 O1 75.80(12) 5_666 . ?
O7 Cd1 O1 82.33(13) . . ?
O2 Cd1 O1 155.66(12) 6_556 . ?
O6 Cd1 Cd1 82.02(9) 6_566 2_656 ?
O1 Cd1 Cd1 90.72(8) 5_656 2_656 ?
O5 Cd1 Cd1 67.78(9) 5_666 2_656 ?
O7 Cd1 Cd1 134.35(10) . 2_656 ?
O2 Cd1 Cd1 59.17(8) 6_556 2_656 ?
O1 Cd1 Cd1 143.26(8) . 2_656 ?
O4 S1 O3 118.4(2) . . ?
O4 S1 C8 108.7(2) . . ?
O3 S1 C8 107.9(2) . . ?
O4 S1 C5 108.1(2) . . ?
O3 S1 C5 108.5(2) . . ?
C8 S1 C5 104.4(2) . . ?
C1 O1 Cd1 110.7(3) . 5_656 ?
C1 O1 Cd1 140.1(3) . . ?
Cd1 O1 Cd1 98.77(11) 5_656 . ?
C1 O2 Cd1 153.7(3) . 6 ?
C14 O5 Cd1 140.9(3) . 5_666 ?
C14 O6 Cd1 122.6(3) . 6_565 ?
Cd1 O7 H7A 125(3) . . ?
Cd1 O7 H7B 109(3) . . ?
H7A O7 H7B 110(3) . . ?
O2 C1 O1 124.8(4) . . ?
O2 C1 C2 117.0(4) . . ?
O1 C1 C2 118.2(4) . . ?
C3 C2 C7 119.7(4) . . ?
C3 C2 C1 120.0(4) . . ?
C7 C2 C1 120.3(4) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 S1 119.5(4) . . ?
C4 C5 S1 120.3(3) . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C9 C8 C13 120.4(4) . . ?
C9 C8 S1 119.1(3) . . ?
C13 C8 S1 120.5(3) . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 121.6(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 119.0(4) . . ?
C10 C11 C14 120.3(4) . . ?
C12 C11 C14 120.7(4) . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 119.3(4) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 H13 120.3 . . ?
O5 C14 O6 126.2(4) . . ?
O5 C14 C11 117.1(4) . . ?
O6 C14 C11 116.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         0.446
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.114
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ycp378m
_database_code_depnum_ccdc_archive 'CCDC 1024318'
_audit_update_record             
;
2014-09-15 deposited with the CCDC.
2015-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H28 N2 O14 S2 Zn3'
_chemical_formula_weight         924.79

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/n

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

_cell_length_a                   14.0167(19)
_cell_length_b                   6.0416(8)
_cell_length_c                   19.452(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.811(2)
_cell_angle_gamma                90.00
_cell_volume                     1643.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1884
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.78

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            'LIGHT YELLOW'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_process_details   'BRUKER SADBS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'BRUKER SMART APEX CCD DIFFARCTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8454
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3235
_reflns_number_gt                2705
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0499P)²+10.2702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3235
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.1565
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.212
_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 0.5000 0.5000 0.5000 0.0104(3) Uani 1 2 d S . .
Zn2 Zn 0.60137(5) 0.98580(13) 0.52000(4) 0.0118(2) Uani 1 1 d . . .
S1 S 0.96625(11) 0.4026(3) 0.23113(8) 0.0099(4) Uani 1 1 d . . .
O1 O 0.5996(3) 0.5829(8) 0.4299(2) 0.0142(10) Uani 1 1 d . . .
O2 O 0.6974(3) 0.8609(8) 0.4650(2) 0.0158(11) Uani 1 1 d . . .
O3 O 0.9613(3) 0.1658(8) 0.2251(2) 0.0165(11) Uani 1 1 d . . .
O4 O 0.9516(3) 0.5389(8) 0.1703(2) 0.0180(11) Uani 1 1 d . . .
O5 O 1.3797(3) 0.5245(8) 0.4243(2) 0.0167(11) Uani 1 1 d . . .
O6 O 1.3359(3) 0.8744(8) 0.4011(2) 0.0169(11) Uani 1 1 d . . .
O7 O 0.4865(3) 0.8123(7) 0.5366(2) 0.0075(9) Uani 1 1 d . . .
C1 C 0.6744(5) 0.6893(11) 0.4282(3) 0.0107(14) Uani 1 1 d . . .
C2 C 0.7484(5) 0.6211(11) 0.3797(3) 0.0121(14) Uani 1 1 d . . .
C3 C 0.7412(5) 0.4103(12) 0.3485(3) 0.0143(14) Uani 1 1 d . . .
H3 H 0.6907 0.3169 0.3571 0.017 Uiso 1 1 calc R . .
C4 C 0.8095(5) 0.3439(12) 0.3052(3) 0.0141(14) Uani 1 1 d . . .
H4 H 0.8068 0.2025 0.2863 0.017 Uiso 1 1 calc R . .
C5 C 0.8823(5) 0.4871(12) 0.2896(3) 0.0131(14) Uani 1 1 d . . .
C6 C 0.8871(5) 0.6974(12) 0.3189(3) 0.0181(16) Uani 1 1 d . . .
H6 H 0.9352 0.7946 0.3078 0.022 Uiso 1 1 calc R . .
C7 C 0.8212(5) 0.7621(12) 0.3640(3) 0.0151(15) Uani 1 1 d . . .
H7 H 0.8256 0.9018 0.3841 0.018 Uiso 1 1 calc R . .
C8 C 1.0769(4) 0.4735(11) 0.2729(3) 0.0122(14) Uani 1 1 d . . .
C9 C 1.1201(5) 0.3254(11) 0.3197(3) 0.0143(15) Uani 1 1 d . . .
H9 H 1.0928 0.1870 0.3258 0.017 Uiso 1 1 calc R . .
C10 C 1.2034(4) 0.3830(12) 0.3571(3) 0.0116(14) Uani 1 1 d . . .
H10 H 1.2332 0.2826 0.3878 0.014 Uiso 1 1 calc R . .
C11 C 1.2425(4) 0.5918(11) 0.3487(3) 0.0101(13) Uani 1 1 d . . .
C12 C 1.2002(5) 0.7396(12) 0.3007(3) 0.0133(14) Uani 1 1 d . . .
H12 H 1.2270 0.8788 0.2950 0.016 Uiso 1 1 calc R . .
C13 C 1.1187(4) 0.6790(11) 0.2618(3) 0.0103(14) Uani 1 1 d . . .
H13 H 1.0917 0.7742 0.2283 0.012 Uiso 1 1 calc R . .
C14 C 1.3271(5) 0.6654(11) 0.3952(3) 0.0114(14) Uani 1 1 d . . .
N1 N 0.9950(9) 0.179(2) 0.4727(6) 0.098(4) Uani 1 1 d . . .
H1 H 1.0092 0.3154 0.4667 0.118 Uiso 1 1 calc R . .
C15 C 0.9418(10) 0.106(4) 0.5295(6) 0.106(7) Uani 1 1 d . . .
H15A H 0.9214 0.2369 0.5533 0.127 Uiso 1 1 calc R . .
H15B H 0.8844 0.0330 0.5102 0.127 Uiso 1 1 calc R . .
C16 C 1.0215(11) 0.014(3) 0.4287(7) 0.091(6) Uani 1 1 d . . .
H16A H 0.9667 -0.0538 0.4038 0.109 Uiso 1 1 calc R . .
H16B H 1.0661 0.0668 0.3963 0.109 Uiso 1 1 calc R . .
H7C H 0.479(7) 0.789(17) 0.572(5) 0.050 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 2.030(5) 3_666 ?
Zn1 O7 2.030(5) . ?
Zn1 O1 2.076(4) 3_666 ?
Zn1 O1 2.076(4) . ?
Zn1 O5 2.169(4) 1_455 ?
Zn1 O5 2.169(4) 3_766 ?
Zn2 O6 1.914(4) 3_776 ?
Zn2 O2 1.929(5) . ?
Zn2 O7 1.965(4) . ?
Zn2 O7 2.009(4) 3_676 ?
Zn2 Zn2 2.9010(15) 3_676 ?
S1 O3 1.436(5) . ?
S1 O4 1.446(5) . ?
S1 C8 1.756(6) . ?
S1 C5 1.766(7) . ?
O1 C1 1.232(8) . ?
O2 C1 1.288(8) . ?
O5 C14 1.238(8) . ?
O5 Zn1 2.169(4) 1_655 ?
O6 C14 1.273(8) . ?
O6 Zn2 1.914(4) 3_776 ?
O7 Zn2 2.009(4) 3_676 ?
O7 H7C 0.73(9) . ?
C1 C2 1.507(9) . ?
C2 C7 1.378(9) . ?
C2 C3 1.411(10) . ?
C3 C4 1.375(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(10) . ?
C6 C7 1.373(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.386(9) . ?
C8 C13 1.396(9) . ?
C9 C10 1.379(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(9) . ?
C11 C14 1.510(9) . ?
C12 C13 1.378(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
N1 C16 1.379(18) . ?
N1 C15 1.442(15) . ?
N1 C15 1.94(2) 3_756 ?
N1 H1 0.8600 . ?
C15 C16 1.18(2) 3_756 ?
C15 N1 1.94(2) 3_756 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C15 1.18(2) 3_756 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
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
O7 Zn1 O7 179.996(2) 3_666 . ?
O7 Zn1 O1 95.05(18) 3_666 3_666 ?
O7 Zn1 O1 84.95(18) . 3_666 ?
O7 Zn1 O1 84.95(18) 3_666 . ?
O7 Zn1 O1 95.05(18) . . ?
O1 Zn1 O1 179.998(1) 3_666 . ?
O7 Zn1 O5 84.95(17) 3_666 1_455 ?
O7 Zn1 O5 95.05(17) . 1_455 ?
O1 Zn1 O5 86.32(18) 3_666 1_455 ?
O1 Zn1 O5 93.68(18) . 1_455 ?
O7 Zn1 O5 95.05(17) 3_666 3_766 ?
O7 Zn1 O5 84.95(17) . 3_766 ?
O1 Zn1 O5 93.68(18) 3_666 3_766 ?
O1 Zn1 O5 86.32(18) . 3_766 ?
O5 Zn1 O5 180.00(19) 1_455 3_766 ?
O6 Zn2 O2 108.5(2) 3_776 . ?
O6 Zn2 O7 116.2(2) 3_776 . ?
O2 Zn2 O7 119.45(19) . . ?
O6 Zn2 O7 113.8(2) 3_776 3_676 ?
O2 Zn2 O7 111.02(19) . 3_676 ?
O3 S1 O4 119.8(3) . . ?
O3 S1 C8 108.5(3) . . ?
O4 S1 C8 108.2(3) . . ?
O3 S1 C5 108.1(3) . . ?
O4 S1 C5 107.4(3) . . ?
C8 S1 C5 103.7(3) . . ?
C1 O1 Zn1 138.9(4) . . ?
C1 O2 Zn2 117.7(4) . . ?
C14 O5 Zn1 140.3(4) . 1_655 ?
C14 O6 Zn2 123.1(4) . 3_776 ?
Zn2 O7 Zn2 93.77(19) . 3_676 ?
Zn2 O7 Zn1 110.0(2) . . ?
Zn2 O7 Zn1 116.1(2) 3_676 . ?
Zn2 O7 H7C 116(8) . . ?
Zn2 O7 H7C 121(8) 3_676 . ?
Zn1 O7 H7C 100(8) . . ?
O1 C1 O2 126.0(6) . . ?
O1 C1 C2 119.8(6) . . ?
O2 C1 C2 114.2(6) . . ?
C7 C2 C3 119.7(6) . . ?
C7 C2 C1 121.3(6) . . ?
C3 C2 C1 118.9(6) . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.2(7) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.8(6) . . ?
C4 C5 S1 119.4(5) . . ?
C6 C5 S1 120.8(5) . . ?
C7 C6 C5 120.3(7) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.3(7) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C9 C8 C13 120.5(6) . . ?
C9 C8 S1 118.7(5) . . ?
C13 C8 S1 120.8(5) . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.6(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 C14 119.8(6) . . ?
C12 C11 C14 119.6(6) . . ?
C13 C12 C11 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C8 119.5(6) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 H13 120.3 . . ?
O5 C14 O6 126.2(6) . . ?
O5 C14 C11 119.4(6) . . ?
O6 C14 C11 114.4(6) . . ?
C16 N1 C15 115.4(14) . . ?
C16 N1 C15 37.2(8) . 3_756 ?
C15 N1 C15 90.4(11) . 3_756 ?
C16 N1 H1 122.3 . . ?
C15 N1 H1 122.3 . . ?
C15 N1 H1 137.7 3_756 . ?
C16 C15 N1 119.4(16) 3_756 . ?
C16 C15 N1 44.9(11) 3_756 3_756 ?
N1 C15 N1 89.6(11) . 3_756 ?
C16 C15 H15A 107.5 3_756 . ?
N1 C15 H15A 107.5 . . ?
N1 C15 H15A 152.3 3_756 . ?
C16 C15 H15B 107.5 3_756 . ?
N1 C15 H15B 107.5 . . ?
N1 C15 H15B 87.6 3_756 . ?
H15A C15 H15B 107.0 . . ?
C15 C16 N1 97.9(14) 3_756 . ?
C15 C16 H16A 112.2 3_756 . ?
N1 C16 H16A 112.2 . . ?
C15 C16 H16B 112.2 3_756 . ?
N1 C16 H16B 112.2 . . ?
H16A C16 H16B 109.8 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.803
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.151
