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


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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data_sks-136
_database_code_depnum_ccdc_archive 'CCDC 900567'
#TrackingRef 'sks-136.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H12 Cd Cl2 N6 O4, H2 O'
_chemical_formula_sum            'C10 H12 Cd Cl2 N6 O5'
_chemical_formula_weight         479.56

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'
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           Orthorhombic
_symmetry_space_group_name_H-M   P21212

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

_cell_length_a                   13.000(6)
_cell_length_b                   16.363(7)
_cell_length_c                   3.7037(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     787.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    647
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   SADABS

_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 II CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5034
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         24.99
_reflns_number_total             865
_reflns_number_gt                847
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2(Bruker,2007)and SAINT (Bruker,2007)'
_computing_data_reduction        'SAINT(Bruker,2007)and XPREP(Bruker,2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.1297P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(1)
_refine_ls_number_reflns         865
_refine_ls_number_parameters     111
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.190
_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 0.0000 0.0000 -0.0225(2) 0.01774(19) Uani 1 2 d S . .
Cl1 Cl -0.09980(12) 0.07946(8) -0.5096(6) 0.0191(3) Uani 1 1 d . . .
N1 N 0.1281(4) 0.1073(3) 0.004(2) 0.0186(12) Uani 1 1 d U . .
N2 N 0.2767(4) 0.0294(3) -0.029(3) 0.0288(16) Uani 1 1 d . . .
H2A H 0.2411 -0.0094 -0.1228 0.035 Uiso 1 1 calc R . .
H2B H 0.3417 0.0231 0.0054 0.035 Uiso 1 1 calc R . .
C1 C 0.2314(5) 0.0994(4) 0.063(2) 0.0221(18) Uani 1 1 d . . .
C4 C 0.1396(6) 0.2446(4) 0.219(2) 0.0195(16) Uani 1 1 d . . .
C5 C 0.0856(5) 0.1804(4) 0.0792(19) 0.0177(16) Uani 1 1 d . . .
H5 H 0.0159 0.1876 0.0335 0.021 Uiso 1 1 calc R . .
N3 N 0.0876(5) 0.3190(3) 0.303(2) 0.0246(15) Uani 1 1 d . . .
C3 C 0.2446(6) 0.2350(4) 0.303(2) 0.0224(17) Uani 1 1 d . . .
H3 H 0.2816 0.2769 0.4114 0.027 Uiso 1 1 calc R . .
C2 C 0.2901(6) 0.1627(4) 0.219(2) 0.0244(18) Uani 1 1 d . . .
H2 H 0.3598 0.1550 0.2655 0.029 Uiso 1 1 calc R . .
O1 O 0.1347(4) 0.3736(3) 0.463(2) 0.0433(17) Uani 1 1 d . . .
O2 O -0.0047(5) 0.3255(3) 0.2274(17) 0.0397(14) Uani 1 1 d . . .
O3 O 0.5000 0.0000 0.223(2) 0.0350(18) Uani 1 2 d S . .
H3A H 0.5051 0.0336 0.4215 0.052 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0219(3) 0.0119(3) 0.0195(3) 0.000 0.000 -0.0001(3)
Cl1 0.0220(7) 0.0144(6) 0.0210(8) 0.0002(9) 0.0002(11) 0.0039(6)
N1 0.021(3) 0.012(2) 0.022(3) -0.012(3) -0.001(4) -0.001(2)
N2 0.022(3) 0.017(2) 0.048(4) -0.008(4) 0.000(5) 0.000(2)
C1 0.024(3) 0.017(3) 0.025(5) 0.005(3) 0.002(4) -0.002(3)
C4 0.026(4) 0.015(3) 0.017(4) 0.004(3) 0.003(3) 0.000(3)
C5 0.021(3) 0.019(3) 0.014(4) 0.007(3) 0.001(3) 0.001(3)
N3 0.032(4) 0.016(3) 0.025(4) 0.005(3) 0.000(3) 0.001(3)
C3 0.027(4) 0.015(3) 0.025(4) -0.008(3) 0.002(4) -0.009(3)
C2 0.020(4) 0.023(3) 0.030(5) 0.000(4) 0.003(4) -0.004(3)
O1 0.046(3) 0.018(2) 0.065(5) -0.016(4) 0.006(4) -0.003(2)
O2 0.035(3) 0.023(2) 0.061(4) -0.006(3) -0.001(5) 0.009(3)
O3 0.038(4) 0.021(3) 0.046(5) 0.000 0.000 -0.003(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.421(5) . ?
Cd1 N1 2.421(5) 2 ?
Cd1 Cl1 2.5744(19) . ?
Cd1 Cl1 2.5744(19) 2 ?
Cd1 Cl1 2.642(2) 1_556 ?
Cd1 Cl1 2.642(2) 2_556 ?
Cl1 Cd1 2.642(2) 1_554 ?
N1 C5 1.347(8) . ?
N1 C1 1.366(8) . ?
N2 C1 1.332(9) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
C1 C2 1.412(10) . ?
C4 C5 1.365(10) . ?
C4 C3 1.408(10) . ?
C4 N3 1.428(9) . ?
C5 H5 0.9300 . ?
N3 O1 1.234(8) . ?
N3 O2 1.237(9) . ?
C3 C2 1.358(10) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
O3 H3A 0.9192 . ?

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 Cd1 N1 175.3(4) . 2 ?
N1 Cd1 Cl1 90.51(17) . . ?
N1 Cd1 Cl1 92.75(16) 2 . ?
N1 Cd1 Cl1 92.75(16) . 2 ?
N1 Cd1 Cl1 90.51(17) 2 2 ?
Cl1 Cd1 Cl1 91.03(9) . 2 ?
N1 Cd1 Cl1 87.24(16) . 1_556 ?
N1 Cd1 Cl1 89.42(17) 2 1_556 ?
Cl1 Cd1 Cl1 90.45(5) . 1_556 ?
Cl1 Cd1 Cl1 178.52(7) 2 1_556 ?
N1 Cd1 Cl1 89.42(17) . 2_556 ?
N1 Cd1 Cl1 87.24(16) 2 2_556 ?
Cl1 Cd1 Cl1 178.52(7) . 2_556 ?
Cl1 Cd1 Cl1 90.45(5) 2 2_556 ?
Cl1 Cd1 Cl1 88.07(8) 1_556 2_556 ?
Cd1 Cl1 Cd1 90.45(5) . 1_554 ?
C5 N1 C1 117.0(6) . . ?
C5 N1 Cd1 111.8(4) . . ?
C1 N1 Cd1 127.9(4) . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
N2 C1 N1 118.4(6) . . ?
N2 C1 C2 119.7(6) . . ?
N1 C1 C2 121.9(6) . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 N3 119.7(6) . . ?
C3 C4 N3 120.4(7) . . ?
N1 C5 C4 123.4(6) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O1 N3 O2 121.9(6) . . ?
O1 N3 C4 119.1(6) . . ?
O2 N3 C4 118.9(6) . . ?
C2 C3 C4 118.0(7) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C3 C2 C1 119.8(7) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.122


data_sks-136c
_database_code_depnum_ccdc_archive 'CCDC 900568'
#TrackingRef 'sks-136c.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H6 Cd Cl3 N3 O2'
_chemical_formula_weight         358.88

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   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                   29.012(4)
_cell_length_b                   10.4455(12)
_cell_length_c                   7.1789(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.189(4)
_cell_angle_gamma                90.00
_cell_volume                     2174.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1250
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    2.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   SADABS

_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 II CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9736
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1920
_reflns_number_gt                1778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2(Bruker,2007)and SAINT (Bruker,2007)'
_computing_data_reduction        'SAINT(Bruker,2007)and XPREP(Bruker,2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+1.7169P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1920
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0543
_refine_ls_wR_factor_gt          0.0532
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.466064(6) -0.169633(16) 0.52637(2) 0.03558(9) Uani 1 1 d . . .
Cl2 Cl 0.5000 -0.34781(7) 0.7500 0.03506(19) Uani 1 2 d S . .
Cl4 Cl 0.45022(2) 0.05111(5) 0.37298(8) 0.03581(15) Uani 1 1 d . . .
Cl3 Cl 0.38517(2) -0.24338(7) 0.53533(11) 0.04902(18) Uani 1 1 d . . .
Cl1 Cl 0.5000 -0.28510(9) 0.2500 0.0498(2) Uani 1 2 d S . .
C2 C 0.33285(9) 0.5781(3) 0.1073(4) 0.0475(7) Uani 1 1 d . . .
H2 H 0.3269 0.4909 0.1149 0.057 Uiso 1 1 calc R . .
N1 N 0.38047(9) 0.7502(2) 0.0220(3) 0.0499(6) Uani 1 1 d . . .
H1 H 0.4052 0.7777 -0.0272 0.060 Uiso 1 1 calc R . .
O1 O 0.29215(11) 1.0010(3) 0.2380(6) 0.1073(12) Uani 1 1 d . . .
N3 N 0.27990(11) 0.8891(3) 0.2327(5) 0.0734(8) Uani 1 1 d . . .
C5 C 0.35080(11) 0.8368(3) 0.0845(5) 0.0515(7) Uani 1 1 d . . .
H5 H 0.3571 0.9239 0.0769 0.062 Uiso 1 1 calc R . .
C4 C 0.31138(10) 0.7944(3) 0.1593(4) 0.0491(7) Uani 1 1 d . . .
O2 O 0.24326(11) 0.8502(3) 0.2873(6) 0.1072(12) Uani 1 1 d . . .
C1 C 0.37404(10) 0.6215(3) 0.0313(4) 0.0441(6) Uani 1 1 d . . .
C3 C 0.30186(10) 0.6639(3) 0.1695(5) 0.0519(8) Uani 1 1 d . . .
H3 H 0.2744 0.6358 0.2186 0.062 Uiso 1 1 calc R . .
N2 N 0.40607(9) 0.5441(2) -0.0294(4) 0.0581(7) Uani 1 1 d . . .
H2A H 0.4307 0.5752 -0.0743 0.070 Uiso 1 1 calc R . .
H2B H 0.4023 0.4626 -0.0241 0.070 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.04643(14) 0.02605(13) 0.03410(13) 0.00284(6) -0.00039(9) -0.00241(7)
Cl2 0.0474(5) 0.0234(4) 0.0344(4) 0.000 0.0016(4) 0.000
Cl4 0.0445(3) 0.0264(3) 0.0370(3) 0.0049(2) 0.0069(3) 0.0032(2)
Cl3 0.0472(4) 0.0452(4) 0.0543(4) -0.0003(3) -0.0029(3) -0.0079(3)
Cl1 0.0824(7) 0.0320(5) 0.0359(5) 0.000 0.0141(5) 0.000
C2 0.0444(15) 0.0408(15) 0.0573(17) 0.0035(13) 0.0013(13) -0.0121(12)
N1 0.0505(13) 0.0422(13) 0.0578(15) 0.0084(11) 0.0139(12) -0.0079(11)
O1 0.097(2) 0.0579(17) 0.169(3) -0.0136(18) 0.029(2) 0.0192(15)
N3 0.0566(17) 0.068(2) 0.095(2) -0.0072(18) 0.0066(16) 0.0162(15)
C5 0.0593(19) 0.0381(16) 0.0573(19) 0.0068(13) 0.0032(15) -0.0019(13)
C4 0.0439(15) 0.0480(16) 0.0551(18) 0.0026(14) -0.0018(13) 0.0064(13)
O2 0.0638(18) 0.095(2) 0.165(4) -0.014(2) 0.035(2) 0.0171(15)
C1 0.0471(15) 0.0438(15) 0.0417(15) 0.0054(12) 0.0042(12) -0.0036(12)
C3 0.0358(15) 0.061(2) 0.059(2) 0.0043(14) 0.0020(14) -0.0060(12)
N2 0.0569(15) 0.0422(14) 0.0769(18) 0.0030(13) 0.0228(14) -0.0039(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 Cl3 2.4731(8) . ?
Cd1 Cl1 2.5514(5) . ?
Cd1 Cl4 2.5888(6) . ?
Cd1 Cl2 2.6249(6) . ?
Cd1 Cl4 2.7964(7) 5_656 ?
Cd1 Cl4 2.8325(6) 6_556 ?
Cl2 Cd1 2.6249(6) 2_656 ?
Cl4 Cd1 2.7964(7) 5_656 ?
Cl4 Cd1 2.8325(6) 6 ?
Cl1 Cd1 2.5514(5) 2_655 ?
C2 C3 1.357(4) . ?
C2 C1 1.407(4) . ?
C2 H2 0.9300 . ?
N1 C5 1.338(4) . ?
N1 C1 1.359(4) . ?
N1 H1 0.8600 . ?
O1 N3 1.221(4) . ?
N3 O2 1.216(4) . ?
N3 C4 1.458(4) . ?
C5 C4 1.356(4) . ?
C5 H5 0.9300 . ?
C4 C3 1.394(4) . ?
C1 N2 1.318(4) . ?
C3 H3 0.9300 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?

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
Cl3 Cd1 Cl1 105.53(2) . . ?
Cl3 Cd1 Cl4 97.77(2) . . ?
Cl1 Cd1 Cl4 99.08(2) . . ?
Cl3 Cd1 Cl2 95.59(2) . . ?
Cl1 Cd1 Cl2 89.630(19) . . ?
Cl4 Cd1 Cl2 161.45(2) . . ?
Cl3 Cd1 Cl4 161.23(2) . 5_656 ?
Cl1 Cd1 Cl4 93.042(17) . 5_656 ?
Cl4 Cd1 Cl4 81.60(2) . 5_656 ?
Cl2 Cd1 Cl4 81.610(17) . 5_656 ?
Cl3 Cd1 Cl4 85.83(2) . 6_556 ?
Cl1 Cd1 Cl4 165.964(15) . 6_556 ?
Cl4 Cd1 Cl4 87.262(12) . 6_556 ?
Cl2 Cd1 Cl4 80.926(18) . 6_556 ?
Cl4 Cd1 Cl4 75.40(2) 5_656 6_556 ?
Cd1 Cl2 Cd1 89.68(3) 2_656 . ?
Cd1 Cl4 Cd1 98.40(2) . 5_656 ?
Cd1 Cl4 Cd1 136.96(2) . 6 ?
Cd1 Cl4 Cd1 82.241(17) 5_656 6 ?
Cd1 Cl1 Cd1 123.58(4) . 2_655 ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C5 N1 C1 124.1(2) . . ?
C5 N1 H1 117.9 . . ?
C1 N1 H1 117.9 . . ?
O2 N3 O1 124.5(3) . . ?
O2 N3 C4 117.2(3) . . ?
O1 N3 C4 118.3(3) . . ?
N1 C5 C4 118.4(3) . . ?
N1 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 N3 118.1(3) . . ?
C3 C4 N3 121.1(3) . . ?
N2 C1 N1 119.4(2) . . ?
N2 C1 C2 123.4(3) . . ?
N1 C1 C2 117.2(3) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.086