# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_zn(meimsh)4(clo4)2
_database_code_depnum_ccdc_archive 'CCDC 1051219'
_audit_update_record             
;
2015-04-02 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H24 Cl2 N8 O8 S4 Zn'
_chemical_formula_weight         720.94

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'
Cl Cl 0.1484 0.1585 '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           tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   12.3057(4)
_cell_length_b                   12.3057(4)
_cell_length_c                   20.5539(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3112.48(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    8888
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.20

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      294(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  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16439
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         31.70
_reflns_number_total             2546
_reflns_number_gt                2085
_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 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)+(0.0629P)²+1.1228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2546
_refine_ls_number_parameters     107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.003

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
C1 C 0.78327(15) 0.14996(15) 0.18092(9) 0.0547(4) Uani 1 1 d . . .
C2 C 0.6759(2) 0.0090(2) 0.16194(18) 0.0925(9) Uani 1 1 d . . .
H2 H 0.6202 -0.0331 0.1446 0.111 Uiso 1 1 calc R . .
C3 C 0.7480(2) -0.0217(2) 0.20584(15) 0.0867(8) Uani 1 1 d . . .
H3 H 0.7527 -0.0899 0.2251 0.104 Uiso 1 1 calc R . .
C4 C 0.9035(2) 0.0682(2) 0.26420(14) 0.0817(7) Uani 1 1 d . . .
H4A H 0.9714 0.0625 0.2414 0.098 Uiso 1 1 calc R . .
H4B H 0.8963 0.0084 0.2939 0.098 Uiso 1 1 calc R . .
H4C H 0.9015 0.1353 0.2880 0.098 Uiso 1 1 calc R . .
N1 N 0.69912(15) 0.11585(18) 0.14666(11) 0.0735(5) Uani 1 1 d . . .
H1 H 0.6639 0.1545 0.1189 0.088 Uiso 1 1 calc R . .
N2 N 0.81499(15) 0.06584(13) 0.21795(9) 0.0621(4) Uani 1 1 d . . .
O1A O 1.0264(8) -0.1500(5) 0.2164(4) 0.137(3) Uani 0.50 1 d P . .
O1B O 0.9642(9) -0.1731(7) 0.1762(4) 0.185(4) Uani 0.50 1 d P . .
O2A O 1.0809(12) -0.2831(8) 0.2805(4) 0.210(6) Uani 0.50 1 d P . .
O2B O 1.1012(9) -0.2311(11) 0.2372(12) 0.322(10) Uani 0.50 1 d P . .
S S 0.83681(4) 0.27834(4) 0.17966(3) 0.05991(16) Uani 1 1 d . . .
Cl Cl 1.0000 -0.2500 0.22780(9) 0.1122(4) Uani 1 2 d S . .
Zn Zn 1.0000 0.2500 0.1250 0.03849(12) 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
C1 0.0504(9) 0.0508(9) 0.0628(10) 0.0077(7) 0.0261(8) 0.0087(7)
C2 0.0728(16) 0.0771(16) 0.128(2) -0.0173(16) 0.0317(16) -0.0156(13)
C3 0.0870(17) 0.0545(12) 0.119(2) 0.0058(13) 0.0455(17) -0.0039(11)
C4 0.0841(16) 0.0746(15) 0.0863(16) 0.0229(12) 0.0110(13) 0.0256(12)
N1 0.0575(10) 0.0815(13) 0.0815(12) 0.0011(11) 0.0159(9) 0.0021(9)
N2 0.0649(10) 0.0480(8) 0.0734(10) 0.0103(7) 0.0286(8) 0.0088(7)
O1A 0.191(8) 0.065(3) 0.155(6) 0.001(3) 0.038(5) -0.028(4)
O1B 0.224(10) 0.158(7) 0.172(8) 0.086(6) 0.074(6) 0.103(7)
O2A 0.337(16) 0.162(8) 0.132(5) -0.027(5) -0.072(7) 0.115(9)
O2B 0.153(8) 0.152(9) 0.66(3) -0.032(13) -0.157(14) -0.052(7)
S 0.0622(3) 0.0445(2) 0.0731(3) 0.00721(19) 0.0307(2) 0.01102(18)
Cl 0.1226(10) 0.0466(4) 0.1675(13) 0.000 0.000 -0.0044(5)
Zn 0.03939(14) 0.03939(14) 0.03667(18) 0.000 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
C1 N1 1.321(3) . ?
C1 N2 1.343(2) . ?
C1 S 1.712(2) . ?
C2 C3 1.320(5) . ?
C2 N1 1.381(4) . ?
C3 N2 1.379(3) . ?
C4 N2 1.446(3) . ?
O1A O1B 1.161(10) . ?
O1A Cl 1.294(5) . ?
O1A O2B 1.423(15) . ?
O1B Cl 1.488(7) . ?
O2A O2B 1.13(2) . ?
O2A Cl 1.527(9) . ?
O2B Cl 1.281(9) . ?
S Zn 2.3273(4) . ?
Cl O2B 1.281(9) 2_745 ?
Cl O1A 1.294(5) 2_745 ?
Cl O1B 1.488(7) 2_745 ?
Cl O2A 1.527(9) 2_745 ?
Zn S 2.3273(4) 16_645 ?
Zn S 2.3273(4) 15_665 ?
Zn S 2.3273(4) 2_755 ?

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
N1 C1 N2 106.56(19) . . ?
N1 C1 S 125.95(16) . . ?
N2 C1 S 127.45(18) . . ?
C3 C2 N1 106.8(3) . . ?
C2 C3 N2 107.5(2) . . ?
C1 N1 C2 110.1(2) . . ?
C1 N2 C3 109.0(2) . . ?
C1 N2 C4 125.18(19) . . ?
C3 N2 C4 125.8(2) . . ?
O1B O1A Cl 74.4(5) . . ?
O1B O1A O2B 118.0(9) . . ?
Cl O1A O2B 56.0(4) . . ?
O1A O1B Cl 56.9(4) . . ?
O2B O2A Cl 55.3(6) . . ?
O2A O2B Cl 78.5(12) . . ?
O2A O2B O1A 119.6(17) . . ?
Cl O2B O1A 56.9(6) . . ?
C1 S Zn 101.60(5) . . ?
O2B Cl O2B 163(2) 2_745 . ?
O2B Cl O1A 67.1(7) 2_745 2_745 ?
O2B Cl O1A 116.4(7) . 2_745 ?
O2B Cl O1A 116.4(7) 2_745 . ?
O2B Cl O1A 67.1(7) . . ?
O1A Cl O1A 159.1(7) 2_745 . ?
O2B Cl O1B 106.2(10) 2_745 2_745 ?
O2B Cl O1B 86.3(10) . 2_745 ?
O1A Cl O1B 48.7(4) 2_745 2_745 ?
O1A Cl O1B 113.6(6) . 2_745 ?
O2B Cl O1B 86.3(10) 2_745 . ?
O2B Cl O1B 106.2(10) . . ?
O1A Cl O1B 113.6(6) 2_745 . ?
O1A Cl O1B 48.7(4) . . ?
O1B Cl O1B 89.1(7) 2_745 . ?
O2B Cl O2A 46.2(10) 2_745 2_745 ?
O2B Cl O2A 118.6(13) . 2_745 ?
O1A Cl O2A 102.7(6) 2_745 2_745 ?
O1A Cl O2A 92.2(5) . 2_745 ?
O1B Cl O2A 150.3(7) 2_745 2_745 ?
O1B Cl O2A 98.2(5) . 2_745 ?
O2B Cl O2A 118.6(13) 2_745 . ?
O2B Cl O2A 46.2(10) . . ?
O1A Cl O2A 92.2(5) 2_745 . ?
O1A Cl O2A 102.7(6) . . ?
O1B Cl O2A 98.2(5) 2_745 . ?
O1B Cl O2A 150.3(7) . . ?
O2A Cl O2A 89.6(9) 2_745 . ?
S Zn S 122.28(3) 16_645 15_665 ?
S Zn S 103.474(13) 16_645 2_755 ?
S Zn S 103.474(13) 15_665 2_755 ?
S Zn S 103.474(13) 16_645 . ?
S Zn S 103.474(13) 15_665 . ?
S Zn S 122.28(3) 2_755 . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        31.70
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_Zn(MeImSMe)2I2
_database_code_depnum_ccdc_archive 'CCDC 1051220'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H16 I2 N4 S2 Zn'
_chemical_formula_weight         575.56

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'
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'
I I -0.4742 1.8119 '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                   8.9185(11)
_cell_length_b                   9.1511(11)
_cell_length_c                   11.8137(15)
_cell_angle_alpha                88.66(2)
_cell_angle_beta                 86.89(2)
_cell_angle_gamma                71.16(2)
_cell_volume                     911.15(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6249
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      31.11

_exptl_crystal_description       pseudoprism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    4.958
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      294(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  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9676
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         31.67
_reflns_number_total             5494
_reflns_number_gt                4482
_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 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)+(0.0382P)²+0.0710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5494
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.004

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
C1 C 0.1261(3) 0.3984(3) 0.8530(2) 0.0401(5) Uani 1 1 d . . .
C2 C 0.0565(3) 0.2513(3) 0.9764(2) 0.0454(5) Uani 1 1 d . . .
H2 H 0.0049 0.1873 1.0110 0.054 Uiso 1 1 calc R . .
C3 C 0.1709(3) 0.2960(3) 1.0228(2) 0.0519(6) Uani 1 1 d . . .
H3 H 0.2123 0.2680 1.0937 0.062 Uiso 1 1 calc R . .
C4 C 0.3299(4) 0.4668(4) 0.9600(3) 0.0685(9) Uani 1 1 d . . .
H4A H 0.4336 0.3987 0.9377 0.089 Uiso 1 1 calc R . .
H4B H 0.3278 0.4944 1.0381 0.089 Uiso 1 1 calc R . .
H4C H 0.3056 0.5584 0.9137 0.089 Uiso 1 1 calc R . .
C5 C 0.3181(4) 0.3811(5) 0.6616(3) 0.0763(10) Uani 1 1 d . . .
H5A H 0.4005 0.3491 0.7147 0.099 Uiso 1 1 calc R . .
H5B H 0.3505 0.4360 0.5999 0.099 Uiso 1 1 calc R . .
H5C H 0.2986 0.2919 0.6329 0.099 Uiso 1 1 calc R . .
C6 C 0.1435(3) 0.0373(3) 0.6349(2) 0.0418(5) Uani 1 1 d . . .
C7 C 0.0345(3) 0.2223(3) 0.5188(2) 0.0530(6) Uani 1 1 d . . .
H7 H -0.0323 0.3144 0.4899 0.064 Uiso 1 1 calc R . .
C8 C 0.1503(4) 0.1183(4) 0.4595(2) 0.0622(8) Uani 1 1 d . . .
H8 H 0.1789 0.1252 0.3832 0.075 Uiso 1 1 calc R . .
C9 C 0.3488(4) -0.1394(5) 0.5020(4) 0.0844(11) Uani 1 1 d . . .
H9A H 0.3398 -0.1678 0.4255 0.110 Uiso 1 1 calc R . .
H9B H 0.3441 -0.2215 0.5526 0.110 Uiso 1 1 calc R . .
H9C H 0.4481 -0.1210 0.5081 0.110 Uiso 1 1 calc R . .
C10 C 0.3620(4) -0.0440(4) 0.7992(3) 0.0751(9) Uani 1 1 d . . .
H10A H 0.4436 -0.0743 0.7398 0.098 Uiso 1 1 calc R . .
H10B H 0.3979 -0.1028 0.8665 0.098 Uiso 1 1 calc R . .
H10C H 0.3381 0.0640 0.8145 0.098 Uiso 1 1 calc R . .
N1 N 0.0294(2) 0.3158(2) 0.87021(16) 0.0371(4) Uani 1 1 d . . .
N2 N 0.2127(2) 0.3894(2) 0.94541(18) 0.0459(5) Uani 1 1 d . . .
N3 N 0.0290(2) 0.1727(2) 0.62850(16) 0.0406(4) Uani 1 1 d . . .
N4 N 0.2191(3) 0.0003(3) 0.5316(2) 0.0545(5) Uani 1 1 d . . .
S1 S 0.13859(10) 0.50584(9) 0.73164(7) 0.0643(2) Uani 1 1 d . . .
S2 S 0.18632(10) -0.07906(9) 0.75551(8) 0.0647(2) Uani 1 1 d . . .
Zn Zn -0.11969(3) 0.28381(3) 0.75797(2) 0.03656(7) Uani 1 1 d . . .
I1 I -0.27998(2) 0.11851(2) 0.850136(15) 0.05273(6) Uani 1 1 d . . .
I2 I -0.31139(2) 0.54021(2) 0.683270(16) 0.05494(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0361(11) 0.0330(11) 0.0486(12) -0.0057(9) -0.0041(9) -0.0068(9)
C2 0.0482(13) 0.0453(13) 0.0403(11) 0.0030(10) -0.0069(10) -0.0112(11)
C3 0.0524(14) 0.0563(15) 0.0411(12) -0.0043(11) -0.0116(11) -0.0074(12)
C4 0.0498(16) 0.078(2) 0.085(2) -0.0332(18) -0.0056(15) -0.0282(15)
C5 0.0614(19) 0.117(3) 0.0572(18) 0.0026(19) 0.0040(14) -0.039(2)
C6 0.0404(11) 0.0371(11) 0.0483(12) -0.0068(9) -0.0024(9) -0.0126(9)
C7 0.0590(16) 0.0558(16) 0.0409(12) 0.0013(11) -0.0045(11) -0.0138(13)
C8 0.0625(18) 0.084(2) 0.0398(13) -0.0082(14) 0.0008(12) -0.0234(16)
C9 0.061(2) 0.083(2) 0.092(3) -0.043(2) 0.0063(18) 0.0020(18)
C10 0.0630(19) 0.079(2) 0.070(2) -0.0006(17) -0.0153(16) -0.0018(17)
N1 0.0377(9) 0.0340(9) 0.0388(9) -0.0019(7) -0.0060(7) -0.0099(8)
N2 0.0368(10) 0.0465(11) 0.0531(11) -0.0160(9) -0.0059(8) -0.0099(9)
N3 0.0438(10) 0.0388(10) 0.0398(9) -0.0031(8) -0.0029(8) -0.0137(8)
N4 0.0466(12) 0.0560(13) 0.0586(13) -0.0219(11) 0.0038(10) -0.0126(10)
S1 0.0610(4) 0.0576(4) 0.0773(5) 0.0239(4) -0.0085(4) -0.0241(4)
S2 0.0606(4) 0.0464(4) 0.0815(5) 0.0189(4) -0.0037(4) -0.0109(3)
Zn 0.03635(13) 0.03523(13) 0.03672(13) -0.00058(10) -0.00512(10) -0.00907(10)
I1 0.05231(11) 0.05132(11) 0.05807(11) 0.00592(8) -0.00025(8) -0.02239(8)
I2 0.05265(11) 0.04338(10) 0.06189(11) 0.00886(8) -0.01701(8) -0.00427(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
C1 N1 1.323(3) . ?
C1 N2 1.357(3) . ?
C1 S1 1.738(3) . ?
C2 C3 1.360(4) . ?
C2 N1 1.374(3) . ?
C3 N2 1.356(4) . ?
C4 N2 1.458(3) . ?
C5 S1 1.809(4) . ?
C6 N3 1.331(3) . ?
C6 N4 1.357(3) . ?
C6 S2 1.742(3) . ?
C7 C8 1.335(4) . ?
C7 N3 1.367(3) . ?
C8 N4 1.362(4) . ?
C9 N4 1.455(4) . ?
C10 S2 1.801(4) . ?
N1 Zn 2.0183(18) . ?
N3 Zn 2.028(2) . ?
Zn I1 2.5822(5) . ?
Zn I2 2.5852(7) . ?

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
N1 C1 N2 109.9(2) . . ?
N1 C1 S1 125.43(18) . . ?
N2 C1 S1 124.70(18) . . ?
C3 C2 N1 109.1(2) . . ?
N2 C3 C2 106.4(2) . . ?
N3 C6 N4 109.5(2) . . ?
N3 C6 S2 125.63(19) . . ?
N4 C6 S2 124.8(2) . . ?
C8 C7 N3 109.5(3) . . ?
C7 C8 N4 107.3(2) . . ?
C1 N1 C2 106.53(19) . . ?
C1 N1 Zn 126.11(16) . . ?
C2 N1 Zn 127.29(16) . . ?
C3 N2 C1 108.0(2) . . ?
C3 N2 C4 125.6(2) . . ?
C1 N2 C4 126.3(3) . . ?
C6 N3 C7 106.4(2) . . ?
C6 N3 Zn 126.25(16) . . ?
C7 N3 Zn 127.32(18) . . ?
C6 N4 C8 107.3(2) . . ?
C6 N4 C9 126.9(3) . . ?
C8 N4 C9 125.8(3) . . ?
C1 S1 C5 101.00(14) . . ?
C6 S2 C10 101.44(15) . . ?
N1 Zn N3 103.14(8) . . ?
N1 Zn I1 109.61(6) . . ?
N3 Zn I1 112.17(6) . . ?
N1 Zn I2 112.90(6) . . ?
N3 Zn I2 109.17(6) . . ?
I1 Zn I2 109.749(17) . . ?

_diffrn_measured_fraction_theta_max 0.890
_diffrn_reflns_theta_full        31.67
_diffrn_measured_fraction_theta_full 0.890
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.079
