# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Jie-Hui Yu'
_publ_contact_author_email       JIEHUIYU@YAHOO.COM.CN

_publ_section_title              
;
Organically templated chained chlorocadmates and
cadmium-chloro thiocyanates
;
loop_
_publ_author_name
'Yu Hui'
'Qin Hou'
'Xumei Wang'
'Qing-Feng Yang'
'Ling Ye'
'Jie-Hui Yu'

# Attachment '3.CIF'

data_3
_database_code_depnum_ccdc_archive 'CCDC 688441'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H16 Cd Cl3 N3 O2 S'
_chemical_formula_weight         401.02

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'
Cd Cd -0.8075 1.2024 '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                   7.9957(4)
_cell_length_b                   9.7477(6)
_cell_length_c                   10.7688(8)
_cell_angle_alpha                63.248(4)
_cell_angle_beta                 69.699(4)
_cell_angle_gamma                87.997(4)
_cell_volume                     695.52(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       columnar
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      253(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  'Siements SMART CCD'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            5091
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         28.33
_reflns_number_total             3439
_reflns_number_gt                2689
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0560P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3439
_refine_ls_number_parameters     168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.002
_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 0.51801(4) 0.79368(3) 0.49713(4) 0.02793(12) Uani 1 1 d . . .
Cl1 Cl 0.60655(15) 0.94013(14) 0.20882(12) 0.0339(2) Uani 1 1 d . . .
Cl2 Cl 0.40965(15) 0.64979(12) 0.78793(13) 0.0340(2) Uani 1 1 d . . .
Cl3 Cl 0.26844(13) 0.98690(11) 0.51649(11) 0.0250(2) Uani 1 1 d . . .
OW1 O 0.5196(6) 0.3136(6) 0.8683(4) 0.0409(9) Uani 1 1 d . . .
H13 H 0.493(10) 0.264(8) 0.839(8) 0.07(2) Uiso 1 1 d . . .
H14 H 0.488(14) 0.374(12) 0.852(11) 0.13(5) Uiso 1 1 d . . .
OW2 O 0.1216(8) 0.6779(7) 0.1319(5) 0.0633(14) Uani 1 1 d . . .
H15 H 0.215(11) 0.685(9) 0.128(8) 0.07(3) Uiso 1 1 d . . .
H16 H 0.055(11) 0.666(10) 0.194(9) 0.09(3) Uiso 1 1 d . . .
C1 C 0.1730(7) 0.2706(5) 0.2080(6) 0.0365(11) Uani 1 1 d . . .
H1A H 0.2462 0.3599 0.1897 0.044 Uiso 1 1 calc R . .
H1B H 0.0948 0.2194 0.3130 0.044 Uiso 1 1 calc R . .
C2 C 0.0609(6) 0.3231(5) 0.1129(6) 0.0374(11) Uani 1 1 d . . .
H2A H -0.0198 0.3900 0.1404 0.045 Uiso 1 1 calc R . .
H2B H 0.1390 0.3830 0.0086 0.045 Uiso 1 1 calc R . .
C3 C 0.0671(6) 0.0732(6) 0.1058(6) 0.0376(11) Uani 1 1 d . . .
H3A H 0.1450 0.1179 0.0010 0.045 Uiso 1 1 calc R . .
H3B H -0.0095 -0.0171 0.1297 0.045 Uiso 1 1 calc R . .
C4 C 0.1811(6) 0.0238(5) 0.2012(6) 0.0376(11) Uani 1 1 d . . .
H4A H 0.1038 -0.0312 0.3062 0.045 Uiso 1 1 calc R . .
H4B H 0.2599 -0.0462 0.1776 0.045 Uiso 1 1 calc R . .
C5 C 0.2649(6) 0.5042(5) 0.5201(5) 0.0313(9) Uani 1 1 d . . .
S1 S 0.17802(16) 0.34818(14) 0.52996(16) 0.0401(3) Uani 1 1 d . . .
N1 N -0.0468(5) 0.1888(5) 0.1314(5) 0.0320(9) Uani 1 1 d . . .
H5 H -0.130(8) 0.148(6) 0.210(7) 0.049(18) Uiso 1 1 d . . .
H6 H -0.083(8) 0.218(7) 0.071(7) 0.051(19) Uiso 1 1 d . . .
N2 N 0.2911(5) 0.1619(4) 0.1732(5) 0.0295(8) Uani 1 1 d . . .
H11 H 0.353(9) 0.217(8) 0.076(7) 0.07(2) Uiso 1 1 d . . .
H12 H 0.349(7) 0.136(5) 0.226(5) 0.029(13) Uiso 1 1 d . . .
N3 N 0.3248(6) 0.6166(5) 0.5083(6) 0.0501(11) 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
Cd1 0.03019(19) 0.02471(17) 0.03118(19) -0.01518(13) -0.01101(13) 0.00371(12)
Cl1 0.0303(6) 0.0456(6) 0.0315(6) -0.0226(5) -0.0118(5) 0.0091(5)
Cl2 0.0281(6) 0.0309(5) 0.0332(6) -0.0082(5) -0.0096(5) 0.0034(4)
Cl3 0.0258(5) 0.0252(5) 0.0240(5) -0.0116(4) -0.0093(4) 0.0036(4)
OW1 0.050(2) 0.039(2) 0.038(2) -0.0198(18) -0.0193(18) 0.0078(18)
OW2 0.042(3) 0.101(4) 0.033(2) -0.018(2) -0.016(2) 0.009(3)
C1 0.036(3) 0.034(2) 0.049(3) -0.025(2) -0.020(2) 0.008(2)
C2 0.027(2) 0.032(2) 0.045(3) -0.010(2) -0.014(2) 0.0034(19)
C3 0.026(2) 0.061(3) 0.048(3) -0.042(3) -0.017(2) 0.010(2)
C4 0.031(3) 0.035(2) 0.055(3) -0.024(2) -0.020(2) 0.0092(19)
C5 0.028(2) 0.030(2) 0.037(3) -0.017(2) -0.0105(19) 0.0064(18)
S1 0.0289(6) 0.0367(6) 0.0632(9) -0.0312(6) -0.0159(6) 0.0050(5)
N1 0.022(2) 0.044(2) 0.026(2) -0.0126(18) -0.0096(18) 0.0031(17)
N2 0.026(2) 0.034(2) 0.031(2) -0.0125(17) -0.0173(18) 0.0061(16)
N3 0.047(3) 0.045(3) 0.067(3) -0.035(2) -0.019(2) -0.002(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
Cd1 N3 2.291(4) . ?
Cd1 Cl1 2.5949(12) . ?
Cd1 Cl2 2.6024(12) . ?
Cd1 Cl3 2.7038(10) 2_676 ?
Cd1 Cl3 2.7157(10) . ?
Cd1 S1 2.7460(12) 2_666 ?
Cl3 Cd1 2.7038(10) 2_676 ?
C1 N2 1.482(6) . ?
C1 C2 1.499(6) . ?
C2 N1 1.490(6) . ?
C3 N1 1.486(6) . ?
C3 C4 1.514(6) . ?
C4 N2 1.487(6) . ?
C5 N3 1.147(6) . ?
C5 S1 1.638(5) . ?
S1 Cd1 2.7460(12) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 Cl1 88.73(13) . . ?
N3 Cd1 Cl2 89.61(13) . . ?
Cl1 Cd1 Cl2 176.60(4) . . ?
N3 Cd1 Cl3 176.79(12) . 2_676 ?
Cl1 Cd1 Cl3 90.84(3) . 2_676 ?
Cl2 Cd1 Cl3 90.65(3) . 2_676 ?
N3 Cd1 Cl3 93.50(12) . . ?
Cl1 Cd1 Cl3 87.74(3) . . ?
Cl2 Cd1 Cl3 89.40(3) . . ?
Cl3 Cd1 Cl3 83.31(3) 2_676 . ?
N3 Cd1 S1 99.75(12) . 2_666 ?
Cl1 Cd1 S1 91.65(4) . 2_666 ?
Cl2 Cd1 S1 91.55(4) . 2_666 ?
Cl3 Cd1 S1 83.44(3) 2_676 2_666 ?
Cl3 Cd1 S1 166.73(3) . 2_666 ?
Cd1 Cl3 Cd1 96.69(3) 2_676 . ?
N2 C1 C2 110.3(4) . . ?
N1 C2 C1 111.4(4) . . ?
N1 C3 C4 111.2(4) . . ?
N2 C4 C3 110.2(4) . . ?
N3 C5 S1 177.5(5) . . ?
C5 S1 Cd1 97.41(16) . 2_666 ?
C3 N1 C2 112.2(4) . . ?
C1 N2 C4 110.4(4) . . ?
C5 N3 Cd1 161.2(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
OW2 H15 OW1 0.73(8) 2.14(8) 2.872(7) 175(8) 2_666
N1 H6 OW2 0.74(6) 2.09(6) 2.809(6) 167(6) 2_565
N2 H11 OW1 0.88(7) 1.95(7) 2.821(6) 170(6) 1_554
OW1 H13 Cl1 0.76(8) 2.48(8) 3.230(5) 169(7) 2_666
OW1 H14 Cl2 0.61(10) 2.57(10) 3.168(5) 169(13) .

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.296
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.134

# Attachment '4.CIF'

data_4
_database_code_depnum_ccdc_archive 'CCDC 688442'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H30 Cd3 Cl8 N6 O S2'
_chemical_formula_weight         983.36

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'
Cd Cd -0.8075 1.2024 '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                   8.3087(17)
_cell_length_b                   13.661(3)
_cell_length_c                   15.298(3)
_cell_angle_alpha                113.89(3)
_cell_angle_beta                 96.41(3)
_cell_angle_gamma                102.12(3)
_cell_volume                     1514.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    2.953
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3571
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_process_details   
;Higashi, T.(1995).Program for Absorption Correction.
Rigaku Corporation, Tokyo,Japan.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14892
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6790
_reflns_number_gt                5896
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0296P)²+5.2667P] 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         6790
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.022
_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 -0.35631(4) 0.66480(3) 0.42267(2) 0.02755(8) Uani 1 1 d . . .
Cd2 Cd -0.45640(4) 0.54353(3) 0.13544(2) 0.03134(9) Uani 1 1 d . . .
Cd3 Cd -0.40263(4) 0.83294(3) 0.05066(2) 0.02947(9) Uani 1 1 d . . .
Cl1 Cl -0.35508(14) 0.85907(9) 0.44325(8) 0.0321(2) Uani 1 1 d . . .
Cl2 Cl -0.62522(13) 0.58846(9) 0.27555(8) 0.0282(2) Uani 1 1 d . . .
Cl3 Cl -0.19678(13) 0.59824(9) 0.27339(7) 0.0279(2) Uani 1 1 d . . .
Cl4 Cl -0.38543(14) 0.76617(9) 0.17942(8) 0.0311(2) Uani 1 1 d . . .
Cl5 Cl -0.72056(17) 0.49258(13) 0.00025(9) 0.0471(3) Uani 1 1 d . . .
Cl6 Cl -0.47805(16) 0.67212(9) -0.11401(9) 0.0369(3) Uani 1 1 d . . .
Cl7 Cl -0.60723(16) 0.93989(11) 0.08006(9) 0.0403(3) Uani 1 1 d . . .
Cl8 Cl -0.11064(14) 0.93732(9) 0.06973(9) 0.0320(2) Uani 1 1 d . . .
S1 S 0.1716(2) 0.92682(14) 0.64535(13) 0.0560(4) Uani 1 1 d . . .
S2 S -0.47960(19) 0.28636(11) 0.42140(11) 0.0424(3) Uani 1 1 d . . .
N1 N -0.0560(5) 0.1934(3) 0.1291(3) 0.0336(9) Uani 1 1 d . . .
N2 N 0.0093(5) 0.3863(3) 0.2595(3) 0.0325(8) Uani 1 1 d . . .
N3 N 0.0586(5) -0.1010(3) 0.2815(3) 0.0270(8) Uani 1 1 d . . .
N4 N 0.3044(5) -0.1711(3) 0.3038(3) 0.0285(8) Uani 1 1 d . . .
N5 N -0.0802(5) 0.7422(4) 0.5338(3) 0.0287(8) Uani 1 1 d . . .
N6 N -0.3936(6) 0.4910(4) 0.4131(3) 0.0416(10) Uani 1 1 d . . .
C1 C -0.0273(7) 0.2725(4) 0.0841(4) 0.0389(11) Uani 1 1 d . . .
H1A H -0.1200 0.2499 0.0291 0.047 Uiso 1 1 calc R . .
H1B H 0.0762 0.2727 0.0604 0.047 Uiso 1 1 calc R . .
C2 C -0.0152(6) 0.3884(4) 0.1620(3) 0.0338(10) Uani 1 1 d . . .
H2A H 0.0791 0.4430 0.1607 0.041 Uiso 1 1 calc R . .
H2B H -0.1177 0.4086 0.1499 0.041 Uiso 1 1 calc R . .
C3 C -0.1998(6) 0.2043(4) 0.1790(4) 0.0416(12) Uani 1 1 d . . .
H3A H -0.2269 0.1461 0.2003 0.050 Uiso 1 1 calc R . .
H3B H -0.2987 0.1970 0.1341 0.050 Uiso 1 1 calc R . .
C4 C -0.1496(6) 0.3182(5) 0.2669(4) 0.0392(11) Uani 1 1 d . . .
H4A H -0.2383 0.3545 0.2674 0.047 Uiso 1 1 calc R . .
H4B H -0.1318 0.3102 0.3271 0.047 Uiso 1 1 calc R . .
C5 C 0.0997(6) 0.2163(4) 0.2020(4) 0.0383(11) Uani 1 1 d . . .
H5B H 0.1894 0.1975 0.1686 0.046 Uiso 1 1 calc R . .
H5C H 0.0771 0.1714 0.2371 0.046 Uiso 1 1 calc R . .
C6 C 0.1524(6) 0.3392(4) 0.2731(4) 0.0356(10) Uani 1 1 d . . .
H6A H 0.1783 0.3485 0.3399 0.043 Uiso 1 1 calc R . .
H6B H 0.2524 0.3778 0.2604 0.043 Uiso 1 1 calc R . .
C7 C 0.1987(6) -0.2436(4) 0.2031(3) 0.0357(11) Uani 1 1 d . . .
H7A H 0.1705 -0.3211 0.1914 0.043 Uiso 1 1 calc R . .
H7B H 0.2604 -0.2361 0.1549 0.043 Uiso 1 1 calc R . .
C8 C 0.0390(6) -0.2080(4) 0.1941(3) 0.0324(10) Uani 1 1 d . . .
H8A H 0.0200 -0.1982 0.1348 0.039 Uiso 1 1 calc R . .
H8B H -0.0572 -0.2649 0.1905 0.039 Uiso 1 1 calc R . .
C9 C 0.0652(6) -0.1193(4) 0.3717(3) 0.0317(10) Uani 1 1 d . . .
H9A H -0.0426 -0.1664 0.3684 0.038 Uiso 1 1 calc R . .
H9B H 0.0890 -0.0486 0.4293 0.038 Uiso 1 1 calc R . .
C10 C 0.2035(7) -0.1751(5) 0.3782(4) 0.0393(11) Uani 1 1 d . . .
H10A H 0.2758 -0.1364 0.4434 0.047 Uiso 1 1 calc R . .
H10B H 0.1541 -0.2519 0.3652 0.047 Uiso 1 1 calc R . .
C11 C 0.2152(6) -0.0154(4) 0.2931(4) 0.0338(10) Uani 1 1 d . . .
H11A H 0.2207 0.0562 0.3456 0.041 Uiso 1 1 calc R . .
H11B H 0.2152 -0.0071 0.2330 0.041 Uiso 1 1 calc R . .
C12 C 0.3666(6) -0.0543(4) 0.3168(4) 0.0312(10) Uani 1 1 d . . .
H12A H 0.4422 -0.0513 0.2735 0.037 Uiso 1 1 calc R . .
H12B H 0.4281 -0.0060 0.3838 0.037 Uiso 1 1 calc R . .
C13 C 0.0073(9) 0.8077(7) 0.5727(5) 0.0531(17) Uani 1 1 d . . .
C14 C -0.4311(6) 0.4068(4) 0.4162(3) 0.0291(9) Uani 1 1 d . . .
OW1 O 0.0870(8) 0.5654(5) 0.4328(4) 0.0713(18) Uani 1 1 d . . .
H33 H 0.039(7) 0.454(5) 0.304(4) 0.044(16) Uiso 1 1 d . . .
H32 H -0.081(7) 0.128(5) 0.081(4) 0.045(16) Uiso 1 1 d . . .
H31 H -0.008(6) -0.072(4) 0.280(4) 0.026(13) Uiso 1 1 d . . .
H30 H 0.388(7) -0.200(5) 0.311(4) 0.044(16) Uiso 1 1 d . . .
H51 H 0.162(13) 0.604(8) 0.458(8) 0.10(4) Uiso 1 1 d . . .
H50 H 0.008(12) 0.579(8) 0.448(7) 0.09(3) 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
Cd1 0.03077(17) 0.02394(16) 0.02602(16) 0.01069(13) 0.00316(13) 0.00614(12)
Cd2 0.03806(18) 0.03008(18) 0.02117(16) 0.00858(13) 0.00331(13) 0.00744(14)
Cd3 0.02712(16) 0.03094(18) 0.02832(17) 0.01170(14) 0.00770(13) 0.00607(13)
Cl1 0.0349(5) 0.0241(5) 0.0303(5) 0.0079(4) 0.0015(4) 0.0057(4)
Cl2 0.0281(5) 0.0241(5) 0.0277(5) 0.0095(4) 0.0038(4) 0.0032(4)
Cl3 0.0297(5) 0.0270(5) 0.0245(5) 0.0093(4) 0.0051(4) 0.0079(4)
Cl4 0.0353(5) 0.0317(5) 0.0331(5) 0.0177(5) 0.0131(5) 0.0128(4)
Cl5 0.0448(7) 0.0617(9) 0.0277(6) 0.0132(6) 0.0059(5) 0.0152(6)
Cl6 0.0460(6) 0.0248(5) 0.0316(6) 0.0067(4) 0.0050(5) 0.0073(5)
Cl7 0.0415(6) 0.0480(7) 0.0373(6) 0.0185(5) 0.0137(5) 0.0223(5)
Cl8 0.0297(5) 0.0237(5) 0.0421(6) 0.0140(5) 0.0119(5) 0.0058(4)
S1 0.0438(8) 0.0523(9) 0.0660(10) 0.0205(8) 0.0120(7) 0.0132(7)
S2 0.0548(8) 0.0297(6) 0.0496(8) 0.0197(6) 0.0250(6) 0.0139(6)
N1 0.040(2) 0.0203(19) 0.035(2) 0.0066(17) 0.0098(18) 0.0072(16)
N2 0.041(2) 0.024(2) 0.0259(19) 0.0055(16) 0.0041(17) 0.0095(17)
N3 0.0234(17) 0.0253(19) 0.035(2) 0.0114(16) 0.0099(16) 0.0152(15)
N4 0.0240(18) 0.033(2) 0.0290(19) 0.0131(16) 0.0055(15) 0.0088(15)
N5 0.030(2) 0.028(2) 0.0227(19) 0.0059(16) -0.0010(16) 0.0114(17)
N6 0.058(3) 0.036(2) 0.046(3) 0.024(2) 0.029(2) 0.021(2)
C1 0.054(3) 0.031(3) 0.031(2) 0.013(2) 0.013(2) 0.011(2)
C2 0.043(3) 0.025(2) 0.031(2) 0.0118(19) 0.004(2) 0.0090(19)
C3 0.032(2) 0.040(3) 0.052(3) 0.022(3) 0.010(2) 0.005(2)
C4 0.038(3) 0.047(3) 0.036(3) 0.017(2) 0.019(2) 0.017(2)
C5 0.036(2) 0.033(3) 0.052(3) 0.021(2) 0.011(2) 0.014(2)
C6 0.032(2) 0.034(3) 0.039(3) 0.018(2) 0.001(2) 0.0082(19)
C7 0.036(2) 0.030(2) 0.029(2) 0.0013(19) 0.0009(19) 0.0110(19)
C8 0.033(2) 0.031(2) 0.028(2) 0.0079(19) 0.0004(19) 0.0149(19)
C9 0.029(2) 0.033(2) 0.034(2) 0.013(2) 0.0173(19) 0.0100(18)
C10 0.041(3) 0.054(3) 0.031(2) 0.028(2) 0.008(2) 0.012(2)
C11 0.041(3) 0.025(2) 0.038(3) 0.015(2) 0.013(2) 0.0081(19)
C12 0.024(2) 0.030(2) 0.037(2) 0.012(2) 0.0090(19) 0.0049(17)
C13 0.069(4) 0.083(5) 0.060(4) 0.056(4) 0.043(4) 0.060(4)
C14 0.031(2) 0.034(2) 0.028(2) 0.0143(19) 0.0154(18) 0.0139(18)
OW1 0.060(3) 0.070(4) 0.045(3) -0.015(2) -0.011(2) 0.036(3)

_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 N6 2.270(4) . ?
Cd1 N5 2.435(4) . ?
Cd1 Cl1 2.5404(13) . ?
Cd1 Cl2 2.6728(16) . ?
Cd1 Cl3 2.7017(14) . ?
Cd1 S2 2.7952(16) 2_466 ?
Cd2 Cl3 2.5875(15) . ?
Cd2 Cl5 2.5998(17) . ?
Cd2 Cl5 2.6212(15) 2_465 ?
Cd2 Cl2 2.6278(13) . ?
Cd2 Cl4 2.7482(14) . ?
Cd2 Cl6 2.7545(14) 2_465 ?
Cd3 Cl7 2.4306(14) . ?
Cd3 Cl8 2.4611(14) . ?
Cd3 Cl6 2.4804(17) . ?
Cd3 Cl4 2.4860(12) . ?
Cl5 Cd2 2.6211(15) 2_465 ?
Cl6 Cd2 2.7545(14) 2_465 ?
S1 C13 1.736(9) . ?
S2 C14 1.647(5) . ?
S2 Cd1 2.7952(16) 2_466 ?
N1 C3 1.489(6) . ?
N1 C1 1.494(6) . ?
N1 C5 1.496(7) . ?
N2 C4 1.492(6) . ?
N2 C2 1.494(6) . ?
N2 C6 1.499(6) . ?
N3 C8 1.490(6) . ?
N3 C11 1.495(6) . ?
N3 C9 1.497(6) . ?
N4 C7 1.491(6) . ?
N4 C12 1.492(6) . ?
N4 C10 1.498(6) . ?
N5 C13 0.939(8) . ?
N6 C14 1.148(6) . ?
C1 C2 1.522(6) . ?
C3 C4 1.520(7) . ?
C5 C6 1.516(7) . ?
C7 C8 1.517(6) . ?
C9 C10 1.522(7) . ?
C11 C12 1.527(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
N6 Cd1 N5 94.82(17) . . ?
N6 Cd1 Cl1 171.34(11) . . ?
N5 Cd1 Cl1 89.63(11) . . ?
N6 Cd1 Cl2 90.22(13) . . ?
N5 Cd1 Cl2 168.45(10) . . ?
Cl1 Cd1 Cl2 86.79(5) . . ?
N6 Cd1 Cl3 86.47(11) . . ?
N5 Cd1 Cl3 87.58(10) . . ?
Cl1 Cd1 Cl3 101.16(5) . . ?
Cl2 Cd1 Cl3 82.35(4) . . ?
N6 Cd1 S2 87.79(11) . 2_466 ?
N5 Cd1 S2 91.83(10) . 2_466 ?
Cl1 Cd1 S2 84.65(5) . 2_466 ?
Cl2 Cd1 S2 98.75(5) . 2_466 ?
Cl3 Cd1 S2 174.15(4) . 2_466 ?
Cl3 Cd2 Cl5 178.42(4) . . ?
Cl3 Cd2 Cl5 93.23(4) . 2_465 ?
Cl5 Cd2 Cl5 88.07(5) . 2_465 ?
Cl3 Cd2 Cl2 85.45(4) . . ?
Cl5 Cd2 Cl2 93.23(4) . . ?
Cl5 Cd2 Cl2 177.55(4) 2_465 . ?
Cl3 Cd2 Cl4 86.84(5) . . ?
Cl5 Cd2 Cl4 92.23(6) . . ?
Cl5 Cd2 Cl4 91.52(5) 2_465 . ?
Cl2 Cd2 Cl4 86.36(4) . . ?
Cl3 Cd2 Cl6 88.59(5) . 2_465 ?
Cl5 Cd2 Cl6 92.23(6) . 2_465 ?
Cl5 Cd2 Cl6 93.40(5) 2_465 2_465 ?
Cl2 Cd2 Cl6 88.63(5) . 2_465 ?
Cl4 Cd2 Cl6 173.47(4) . 2_465 ?
Cl7 Cd3 Cl8 116.22(5) . . ?
Cl7 Cd3 Cl6 113.72(5) . . ?
Cl8 Cd3 Cl6 105.83(6) . . ?
Cl7 Cd3 Cl4 106.26(5) . . ?
Cl8 Cd3 Cl4 104.44(5) . . ?
Cl6 Cd3 Cl4 109.93(4) . . ?
Cd2 Cl2 Cd1 95.74(4) . . ?
Cd2 Cl3 Cd1 96.00(4) . . ?
Cd3 Cl4 Cd2 122.40(5) . . ?
Cd2 Cl5 Cd2 91.93(5) . 2_465 ?
Cd3 Cl6 Cd2 121.09(5) . 2_465 ?
C14 S2 Cd1 101.45(16) . 2_466 ?
C3 N1 C1 110.8(4) . . ?
C3 N1 C5 109.3(4) . . ?
C1 N1 C5 109.9(4) . . ?
C4 N2 C2 109.4(4) . . ?
C4 N2 C6 110.1(4) . . ?
C2 N2 C6 110.8(4) . . ?
C8 N3 C11 110.6(4) . . ?
C8 N3 C9 110.0(4) . . ?
C11 N3 C9 109.8(4) . . ?
C7 N4 C12 109.8(4) . . ?
C7 N4 C10 109.9(4) . . ?
C12 N4 C10 110.6(4) . . ?
C13 N5 Cd1 144.9(5) . . ?
C14 N6 Cd1 169.5(4) . . ?
N1 C1 C2 108.1(4) . . ?
N2 C2 C1 107.9(4) . . ?
N1 C3 C4 108.5(4) . . ?
N2 C4 C3 108.1(4) . . ?
N1 C5 C6 108.3(4) . . ?
N2 C6 C5 108.1(4) . . ?
N4 C7 C8 108.5(4) . . ?
N3 C8 C7 108.6(4) . . ?
N3 C9 C10 108.4(3) . . ?
N4 C10 C9 108.2(4) . . ?
N3 C11 C12 108.0(4) . . ?
N4 C12 C11 108.7(4) . . ?
N5 C13 S1 178.6(6) . . ?
N6 C14 S2 178.5(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H31 S1 0.75(5) 2.59(5) 3.287(4) 155(5) 2_566
N4 H30 Cl1 0.89(6) 2.51(6) 3.190(4) 134(5) 1_645
N2 H33 OW1 0.85(6) 1.88(6) 2.671(6) 154(6) .
N1 H32 Cl8 0.86(6) 2.49(6) 3.152(4) 134(5) 1_545

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.137

# Attachment '2.cif'

data_y
_database_code_depnum_ccdc_archive 'CCDC 688443'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H16 Cd2 Cl6 N2 O'
_chemical_formula_weight         569.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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   P2(1)/c

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

_cell_length_a                   7.5685(15)
_cell_length_b                   20.604(4)
_cell_length_c                   10.448(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.89(3)
_cell_angle_gamma                90.00
_cell_volume                     1574.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       columnar
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    3.703
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3186
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_process_details   
;Higashi, T.(1995).Program for Absorption Correction.
Rigaku Corporation, Tokyo,Japan.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15363
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         27.47
_reflns_number_total             3610
_reflns_number_gt                3390
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0226P)²+1.4808P] 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         3610
_refine_ls_number_parameters     170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0489
_refine_ls_wR_factor_gt          0.0483
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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 0.54900(2) 0.409218(8) 0.020156(17) 0.02425(5) Uani 1 1 d . . .
Cd2 Cd 0.93428(2) 0.431543(9) -0.132290(17) 0.02599(6) Uani 1 1 d . . .
Cl1 Cl 0.61532(8) 0.32877(3) 0.20665(6) 0.02756(12) Uani 1 1 d . . .
Cl2 Cl 0.22697(8) 0.36173(3) -0.09685(7) 0.03223(14) Uani 1 1 d . . .
Cl3 Cl 0.55915(8) 0.49931(3) -0.15537(6) 0.02817(12) Uani 1 1 d . . .
Cl4 Cl 0.71650(8) 0.33386(3) -0.11953(6) 0.02818(12) Uani 1 1 d . . .
Cl5 Cl 0.92785(8) 0.45132(3) 0.11545(6) 0.02740(12) Uani 1 1 d . . .
Cl6 Cl 0.84937(9) 0.43128(3) -0.37908(6) 0.03113(13) Uani 1 1 d . . .
C3 C 0.2687(5) 0.41578(14) 0.5594(3) 0.0431(7) Uani 1 1 d . . .
H3A H 0.3531 0.4199 0.6463 0.052 Uiso 1 1 calc R . .
H3B H 0.1793 0.4504 0.5486 0.052 Uiso 1 1 calc R . .
C4 C 0.3721(4) 0.42025(14) 0.4521(3) 0.0397(7) Uani 1 1 d . . .
H4A H 0.3061 0.4477 0.3802 0.048 Uiso 1 1 calc R . .
H4B H 0.4924 0.4388 0.4883 0.048 Uiso 1 1 calc R . .
C5 C 0.3164(4) 0.29926(14) 0.5902(3) 0.0335(6) Uani 1 1 d . . .
H5A H 0.2601 0.2569 0.5707 0.040 Uiso 1 1 calc R . .
H5B H 0.3703 0.3021 0.6849 0.040 Uiso 1 1 calc R . .
C6 C 0.4627(3) 0.30852(13) 0.5157(3) 0.0309(5) Uani 1 1 d . . .
H6A H 0.5723 0.3267 0.5742 0.037 Uiso 1 1 calc R . .
H6B H 0.4937 0.2671 0.4830 0.037 Uiso 1 1 calc R . .
H1 H 0.105(5) 0.3515(17) 0.595(3) 0.039(9) Uiso 1 1 d . . .
H2 H 0.463(5) 0.3567(19) 0.356(4) 0.052(11) Uiso 1 1 d . . .
N1 N 0.1755(3) 0.35159(11) 0.5470(2) 0.0259(4) Uani 1 1 d . . .
N2 N 0.3891(3) 0.35354(11) 0.4027(2) 0.0290(5) Uani 1 1 d . . .
C1 C 0.0707(4) 0.34009(18) 0.4081(3) 0.0423(7) Uani 1 1 d . . .
H1A H -0.0064 0.3772 0.3751 0.051 Uiso 1 1 calc R . .
H1B H -0.0067 0.3022 0.4033 0.051 Uiso 1 1 calc R . .
C2 C 0.2068(4) 0.32956(18) 0.3251(3) 0.0416(7) Uani 1 1 d . . .
H2A H 0.2139 0.2838 0.3052 0.050 Uiso 1 1 calc R . .
H2B H 0.1681 0.3531 0.2423 0.050 Uiso 1 1 calc R . .
OW1 O 0.9344(4) 0.23433(15) 1.1412(4) 0.0513(6) Uani 1 1 d . . .
H3 H 0.909(12) 0.234(4) 1.188(9) 0.16(4) Uiso 1 1 d . . .
H4 H 0.880(8) 0.261(3) 1.096(6) 0.10(2) 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
Cd1 0.02882(10) 0.02148(9) 0.02480(9) 0.00118(6) 0.01118(7) 0.00175(6)
Cd2 0.02862(10) 0.02563(10) 0.02521(9) -0.00214(7) 0.00966(7) -0.00413(7)
Cl1 0.0305(3) 0.0294(3) 0.0258(3) 0.0051(2) 0.0129(2) 0.0053(2)
Cl2 0.0232(3) 0.0290(3) 0.0422(3) -0.0043(3) 0.0042(2) 0.0012(2)
Cl3 0.0363(3) 0.0251(3) 0.0249(3) 0.0006(2) 0.0112(2) 0.0032(2)
Cl4 0.0313(3) 0.0245(3) 0.0323(3) -0.0066(2) 0.0148(2) -0.0048(2)
Cl5 0.0307(3) 0.0264(3) 0.0248(3) 0.0009(2) 0.0065(2) -0.0056(2)
Cl6 0.0328(3) 0.0357(3) 0.0257(3) 0.0002(2) 0.0089(2) 0.0070(2)
C3 0.0558(19) 0.0272(14) 0.0533(19) -0.0123(13) 0.0268(16) -0.0042(13)
C4 0.0384(15) 0.0263(13) 0.0595(19) 0.0075(13) 0.0219(14) 0.0016(11)
C5 0.0355(13) 0.0339(14) 0.0319(13) 0.0097(11) 0.0101(11) 0.0067(11)
C6 0.0269(12) 0.0309(13) 0.0355(13) 0.0076(11) 0.0092(10) 0.0090(10)
N1 0.0235(10) 0.0321(11) 0.0252(10) 0.0006(8) 0.0120(8) 0.0026(8)
N2 0.0286(11) 0.0347(12) 0.0286(11) 0.0060(9) 0.0163(9) 0.0082(9)
C1 0.0210(12) 0.069(2) 0.0321(14) 0.0004(14) -0.0015(11) -0.0026(13)
C2 0.0390(15) 0.061(2) 0.0207(12) -0.0061(12) 0.0010(11) 0.0049(14)
OW1 0.0375(12) 0.0502(15) 0.0674(18) -0.0076(13) 0.0154(12) 0.0118(11)

_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 Cl1 2.5087(7) . ?
Cd1 Cl3 2.6100(7) 3_665 ?
Cd1 Cl2 2.6193(9) . ?
Cd1 Cl3 2.6244(7) . ?
Cd1 Cl4 2.6644(8) . ?
Cd1 Cl5 2.9152(9) . ?
Cd2 Cl6 2.4920(9) . ?
Cd2 Cl2 2.5869(8) 1_655 ?
Cd2 Cl5 2.6173(8) 3_765 ?
Cd2 Cl4 2.6263(7) . ?
Cd2 Cl5 2.6331(8) . ?
Cl2 Cd2 2.5869(8) 1_455 ?
Cl3 Cd1 2.6100(7) 3_665 ?
Cl5 Cd2 2.6173(8) 3_765 ?
C3 N1 1.489(3) . ?
C3 C4 1.527(4) . ?
C4 N2 1.485(4) . ?
C5 N1 1.502(3) . ?
C5 C6 1.521(4) . ?
C6 N2 1.492(3) . ?
N1 C1 1.483(3) . ?
N2 C2 1.494(4) . ?
C1 C2 1.522(4) . ?

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
Cl1 Cd1 Cl3 94.86(2) . 3_665 ?
Cl1 Cd1 Cl2 95.29(3) . . ?
Cl3 Cd1 Cl2 97.97(3) 3_665 . ?
Cl1 Cd1 Cl3 166.95(2) . . ?
Cl3 Cd1 Cl3 86.39(3) 3_665 . ?
Cl2 Cd1 Cl3 97.41(3) . . ?
Cl1 Cd1 Cl4 90.69(3) . . ?
Cl3 Cd1 Cl4 167.65(2) 3_665 . ?
Cl2 Cd1 Cl4 92.48(3) . . ?
Cl3 Cd1 Cl4 85.75(3) . . ?
Cl1 Cd1 Cl5 87.04(3) . . ?
Cl3 Cd1 Cl5 91.03(2) 3_665 . ?
Cl2 Cd1 Cl5 170.46(2) . . ?
Cl3 Cd1 Cl5 79.94(3) . . ?
Cl4 Cd1 Cl5 78.22(2) . . ?
Cl6 Cd2 Cl2 97.50(3) . 1_655 ?
Cl6 Cd2 Cl5 93.66(2) . 3_765 ?
Cl2 Cd2 Cl5 101.02(2) 1_655 3_765 ?
Cl6 Cd2 Cl4 93.01(3) . . ?
Cl2 Cd2 Cl4 95.29(3) 1_655 . ?
Cl5 Cd2 Cl4 161.40(2) 3_765 . ?
Cl6 Cd2 Cl5 162.27(2) . . ?
Cl2 Cd2 Cl5 100.18(3) 1_655 . ?
Cl5 Cd2 Cl5 84.20(2) 3_765 . ?
Cl4 Cd2 Cl5 84.16(3) . . ?
Cd2 Cl2 Cd1 121.26(3) 1_455 . ?
Cd1 Cl3 Cd1 93.61(3) 3_665 . ?
Cd2 Cl4 Cd1 88.54(2) . . ?
Cd2 Cl5 Cd2 95.80(2) 3_765 . ?
Cd2 Cl5 Cd1 129.61(2) 3_765 . ?
Cd2 Cl5 Cd1 83.29(3) . . ?
N1 C3 C4 108.1(2) . . ?
N2 C4 C3 107.8(2) . . ?
N1 C5 C6 108.1(2) . . ?
N2 C6 C5 108.1(2) . . ?
C1 N1 C3 110.5(2) . . ?
C1 N1 C5 109.8(2) . . ?
C3 N1 C5 109.1(2) . . ?
C4 N2 C6 110.4(2) . . ?
C4 N2 C2 110.1(2) . . ?
C6 N2 C2 109.2(2) . . ?
N1 C1 C2 108.1(2) . . ?
N2 C2 C1 108.1(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 Cl1 0.83(4) 2.25(4) 3.031(2) 159(4) .
N1 H1 Cl6 0.82(4) 2.60(3) 3.219(2) 133(3) 1_456
OW1 H4 Cl4 0.77(6) 2.73(6) 3.470(4) 164(6) 1_556

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.145

# Attachment '1.CIF'

data_1
_database_code_depnum_ccdc_archive 'CCDC 704584'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H16 Cd2 Cl6 N2 O2'
_chemical_formula_weight         561.69

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'
Cl Cl 0.1484 0.1585 '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   P2(1)/c

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

_cell_length_a                   6.803(3)
_cell_length_b                   11.084(5)
_cell_length_c                   10.664(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.066(4)
_cell_angle_gamma                90.00
_cell_volume                     768.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       columnar
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    3.795
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  P4
_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            5593
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.19
_diffrn_reflns_theta_max         26.05
_reflns_number_total             1374
_reflns_number_gt                1183
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0285P)²+0.0000P] 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         1374
_refine_ls_number_parameters     81
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0655
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Cd1 Cd 0.28745(4) 0.49769(2) 0.08806(3) 0.02261(13) Uani 1 1 d . . .
Cl1 Cl 0.29235(14) 0.39549(8) 0.30253(9) 0.0319(2) Uani 1 1 d . . .
Cl2 Cl 0.61368(12) 0.36497(8) 0.08731(9) 0.0261(2) Uani 1 1 d . . .
Cl3 Cl -0.03265(12) 0.62604(7) 0.09482(8) 0.0244(2) Uani 1 1 d . . .
OW1 O 0.5164(4) 0.6424(2) 0.2347(2) 0.0296(6) Uani 1 1 d . . .
C1 C -0.0262(6) 0.6140(3) 0.4333(4) 0.0296(8) Uani 1 1 d . . .
H1C H -0.1322 0.6512 0.4644 0.036 Uiso 1 1 calc R . .
H1D H 0.0104 0.6701 0.3739 0.036 Uiso 1 1 calc R . .
C2 C 0.1623(6) 0.5887(3) 0.5495(4) 0.0295(8) Uani 1 1 d . . .
H2A H 0.2726 0.5572 0.5184 0.035 Uiso 1 1 calc R . .
H2B H 0.2094 0.6628 0.5971 0.035 Uiso 1 1 calc R . .
N1 N -0.1074(5) 0.5012(3) 0.3617(3) 0.0285(7) Uani 1 1 d . . .
H1B H -0.227(7) 0.526(3) 0.293(4) 0.023(10) Uiso 1 1 d . . .
H1A H -0.021(10) 0.486(4) 0.297(7) 0.060(17) 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
Cd1 0.01853(17) 0.02628(18) 0.0230(2) 0.00152(9) 0.00603(12) -0.00059(9)
Cl1 0.0356(5) 0.0336(5) 0.0310(5) 0.0101(4) 0.0168(4) 0.0109(4)
Cl2 0.0238(4) 0.0284(4) 0.0280(5) 0.0042(3) 0.0107(3) 0.0030(3)
Cl3 0.0232(4) 0.0227(4) 0.0266(5) -0.0020(3) 0.0065(3) 0.0009(3)
OW1 0.0292(13) 0.0286(14) 0.0288(14) -0.0004(11) 0.0048(10) -0.0045(10)
C1 0.034(2) 0.0247(18) 0.026(2) -0.0003(15) 0.0017(15) -0.0025(15)
C2 0.0255(18) 0.0300(19) 0.030(2) -0.0074(15) 0.0028(15) -0.0024(15)
N1 0.0280(17) 0.0360(19) 0.0178(18) -0.0037(12) 0.0008(14) 0.0024(13)

_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 OW1 2.453(3) . ?
Cd1 Cl1 2.5438(13) . ?
Cd1 Cl3 2.5894(11) 3_565 ?
Cd1 Cl3 2.6199(12) . ?
Cd1 Cl2 2.6468(12) 3_665 ?
Cd1 Cl2 2.6646(12) . ?
Cl2 Cd1 2.6468(12) 3_665 ?
Cl3 Cd1 2.5894(11) 3_565 ?
C1 N1 1.484(5) . ?
C1 C2 1.525(5) . ?
C2 N1 1.495(5) 3_566 ?
N1 C2 1.495(5) 3_566 ?

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
OW1 Cd1 Cl1 83.09(7) . . ?
OW1 Cd1 Cl3 170.46(6) . 3_565 ?
Cl1 Cd1 Cl3 105.70(4) . 3_565 ?
OW1 Cd1 Cl3 90.28(7) . . ?
Cl1 Cd1 Cl3 90.50(3) . . ?
Cl3 Cd1 Cl3 86.00(4) 3_565 . ?
OW1 Cd1 Cl2 80.14(7) . 3_665 ?
Cl1 Cd1 Cl2 162.26(3) . 3_665 ?
Cl3 Cd1 Cl2 91.45(4) 3_565 3_665 ?
Cl3 Cd1 Cl2 95.32(3) . 3_665 ?
OW1 Cd1 Cl2 89.38(7) . . ?
Cl1 Cd1 Cl2 88.03(3) . . ?
Cl3 Cd1 Cl2 94.56(4) 3_565 . ?
Cl3 Cd1 Cl2 178.52(3) . . ?
Cl2 Cd1 Cl2 86.03(4) 3_665 . ?
Cd1 Cl2 Cd1 93.97(4) 3_665 . ?
Cd1 Cl3 Cd1 94.00(4) 3_565 . ?
N1 C1 C2 111.1(3) . . ?
N1 C2 C1 109.3(3) 3_566 . ?
C1 N1 C2 111.1(3) . 3_566 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Cl1 1.05(7) 2.34(6) 3.190(4) 138(5) .
N1 H1B OW1 0.96(4) 2.11(4) 2.966(4) 147(4) 1_455
C1 H1C Cl3 0.97 2.82 3.364(4) 116.5 4_576
C2 H2B Cl3 0.97 2.86 3.517(4) 126.1 4_576

_diffrn_measured_fraction_theta_max 0.901
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.901
_refine_diff_density_max         0.558
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.125

# Attachment '6.CIF'

data_6
_database_code_depnum_ccdc_archive 'CCDC 711977'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H13 Cl N4 S2 Zn'
_chemical_formula_weight         330.16

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'
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           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   10.839(2)
_cell_length_b                   12.536(3)
_cell_length_c                   18.910(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2569.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2702
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_process_details   
;Higashi, T.(1995).Program for Absorption Correction.
Rigaku Corporation, Tokyo,Japan.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            22749
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2941
_reflns_number_gt                2337
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0349P)²+3.8669P] 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         2941
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_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 0.76966(4) -0.37904(3) 0.35684(2) 0.02837(15) Uani 1 1 d . . .
S1 S 0.44094(11) -0.13371(10) 0.37258(8) 0.0544(3) Uani 1 1 d . . .
S2 S 0.70821(11) -0.57863(9) 0.56142(6) 0.0457(3) Uani 1 1 d . . .
Cl1 Cl 0.76985(9) -0.45988(8) 0.25268(5) 0.0369(2) Uani 1 1 d . . .
N1 N 0.9199(3) -0.2753(2) 0.36082(14) 0.0241(6) Uani 1 1 d . . .
N2 N 1.0944(3) -0.1418(2) 0.36626(16) 0.0309(7) Uani 1 1 d . . .
N3 N 0.7761(3) -0.4711(3) 0.44040(18) 0.0428(8) Uani 1 1 d . . .
N4 N 0.6233(3) -0.2881(3) 0.37058(19) 0.0448(9) Uani 1 1 d . . .
C1 C 0.8779(4) -0.1695(3) 0.3356(2) 0.0386(9) Uani 1 1 d . . .
H1A H 0.8080 -0.1464 0.3637 0.046 Uiso 1 1 calc R . .
H1B H 0.8511 -0.1753 0.2868 0.046 Uiso 1 1 calc R . .
C2 C 0.9805(4) -0.0867(3) 0.3408(3) 0.0416(10) Uani 1 1 d . . .
H2A H 0.9952 -0.0547 0.2949 0.050 Uiso 1 1 calc R . .
H2B H 0.9572 -0.0307 0.3736 0.050 Uiso 1 1 calc R . .
C3 C 0.9659(4) -0.2657(3) 0.4344(2) 0.0414(10) Uani 1 1 d . . .
H3A H 0.9935 -0.3349 0.4509 0.050 Uiso 1 1 calc R . .
H3B H 0.8995 -0.2419 0.4649 0.050 Uiso 1 1 calc R . .
C4 C 1.0727(4) -0.1863(3) 0.4382(2) 0.0402(9) Uani 1 1 d . . .
H4A H 1.0527 -0.1293 0.4709 0.048 Uiso 1 1 calc R . .
H4B H 1.1465 -0.2219 0.4550 0.048 Uiso 1 1 calc R . .
C5 C 1.0235(3) -0.3111(3) 0.3159(2) 0.0376(9) Uani 1 1 d . . .
H5A H 0.9944 -0.3216 0.2678 0.045 Uiso 1 1 calc R . .
H5B H 1.0543 -0.3788 0.3332 0.045 Uiso 1 1 calc R . .
C6 C 1.1279(3) -0.2289(3) 0.3160(2) 0.0361(9) Uani 1 1 d . . .
H6A H 1.2045 -0.2624 0.3307 0.043 Uiso 1 1 calc R . .
H6B H 1.1392 -0.2001 0.2689 0.043 Uiso 1 1 calc R . .
C7 C 0.7499(3) -0.5155(3) 0.4905(2) 0.0307(8) Uani 1 1 d . . .
C8 C 0.5461(4) -0.2244(3) 0.3718(2) 0.0360(9) Uani 1 1 d . . .
H1C H 1.160(4) -0.097(3) 0.368(2) 0.039(12) 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 0.0284(3) 0.0293(2) 0.0274(2) 0.00020(16) 0.00277(15) -0.00302(16)
S1 0.0391(6) 0.0535(7) 0.0707(8) 0.0002(6) 0.0003(5) 0.0118(5)
S2 0.0659(7) 0.0367(6) 0.0344(5) 0.0099(4) 0.0100(5) 0.0086(5)
Cl1 0.0424(5) 0.0376(5) 0.0308(5) -0.0051(4) -0.0010(4) -0.0004(4)
N1 0.0275(15) 0.0229(14) 0.0218(14) -0.0029(11) 0.0008(11) 0.0009(11)
N2 0.0258(16) 0.0296(16) 0.0372(17) -0.0053(13) -0.0013(12) -0.0034(12)
N3 0.052(2) 0.044(2) 0.0322(18) 0.0030(15) 0.0005(15) -0.0021(16)
N4 0.034(2) 0.050(2) 0.050(2) -0.0003(17) 0.0083(15) 0.0058(16)
C1 0.028(2) 0.030(2) 0.058(3) 0.0041(18) -0.0069(17) 0.0009(15)
C2 0.035(2) 0.027(2) 0.063(3) 0.0087(19) -0.0054(18) 0.0011(16)
C3 0.051(2) 0.049(2) 0.0238(19) -0.0004(17) -0.0037(16) -0.0150(19)
C4 0.045(2) 0.044(2) 0.031(2) -0.0047(17) -0.0070(16) -0.0067(18)
C5 0.030(2) 0.036(2) 0.047(2) -0.0156(18) 0.0128(16) -0.0050(15)
C6 0.0283(19) 0.038(2) 0.042(2) -0.0093(17) 0.0066(15) -0.0034(15)
C7 0.0340(19) 0.0264(18) 0.0317(19) -0.0047(15) -0.0047(14) 0.0022(14)
C8 0.031(2) 0.047(2) 0.0300(19) -0.0009(17) 0.0043(15) -0.0037(17)

_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 N3 1.958(4) . ?
Zn1 N4 1.971(4) . ?
Zn1 N1 2.085(3) . ?
Zn1 Cl1 2.2150(10) . ?
S1 C8 1.610(4) . ?
S2 C7 1.622(4) . ?
N1 C5 1.478(4) . ?
N1 C1 1.481(5) . ?
N1 C3 1.483(4) . ?
N2 C4 1.489(5) . ?
N2 C6 1.493(5) . ?
N2 C2 1.494(5) . ?
N3 C7 1.135(5) . ?
N4 C8 1.157(5) . ?
C1 C2 1.524(5) . ?
C3 C4 1.527(5) . ?
C5 C6 1.530(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N4 105.28(15) . . ?
N3 Zn1 N1 108.10(13) . . ?
N4 Zn1 N1 105.22(14) . . ?
N3 Zn1 Cl1 116.61(11) . . ?
N4 Zn1 Cl1 112.50(11) . . ?
N1 Zn1 Cl1 108.47(8) . . ?
C5 N1 C1 108.7(3) . . ?
C5 N1 C3 107.9(3) . . ?
C1 N1 C3 109.4(3) . . ?
C5 N1 Zn1 112.5(2) . . ?
C1 N1 Zn1 107.9(2) . . ?
C3 N1 Zn1 110.3(2) . . ?
C4 N2 C6 110.2(3) . . ?
C4 N2 C2 109.7(3) . . ?
C6 N2 C2 109.6(3) . . ?
C7 N3 Zn1 162.5(3) . . ?
C8 N4 Zn1 169.8(3) . . ?
N1 C1 C2 111.4(3) . . ?
N2 C2 C1 108.0(3) . . ?
N1 C3 C4 110.6(3) . . ?
N2 C4 C3 108.7(3) . . ?
N1 C5 C6 110.9(3) . . ?
N2 C6 C5 108.3(3) . . ?
N3 C7 S2 178.4(4) . . ?
N4 C8 S1 178.6(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H1C S2 0.90(5) 2.63(4) 3.321(3) 134(4) 4_546
N2 H1C Cl1 0.90(5) 2.96(4) 3.525(3) 122(3) 3_755

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.124


