# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_280K
_database_code_depnum_ccdc_archive 'CCDC 1522546'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'N-methylpyrrolidinium cadmium trichloride'
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H12 N, Cd Cl3'
_chemical_formula_sum            'C5 H12 Cd Cl3 N'
_chemical_formula_weight         304.91

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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
_space_group_IT_number           62

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

_cell_length_a                   14.8934(10)
_cell_length_b                   6.7188(3)
_cell_length_c                   9.9423(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     994.88(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    1524
_cell_measurement_theta_min      3.9110
_cell_measurement_theta_max      28.3620

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    2.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      280(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  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3455
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         26.37
_reflns_number_total             1106
_reflns_number_gt                849
_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)+(0.0269P)²+1.5324P] 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     SHELXL
_refine_ls_extinction_coef       0.0225(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1106
_refine_ls_number_parameters     65
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.076
_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 0.5000 0.5000 1.0000 0.0375(2) Uani 1 2 d S . .
Cl2 Cl 0.47517(12) 0.7500 1.20308(15) 0.0445(4) Uani 1 2 d S . .
Cl3 Cl 0.39320(12) 0.7500 0.87078(16) 0.0494(5) Uani 1 2 d S . .
Cl4 Cl 0.37219(11) 0.2500 1.06430(18) 0.0501(5) Uani 1 2 d S . .
C1 C 0.2382(8) 0.7500 1.2338(12) 0.152(5) Uani 1 2 d SU . .
H1A H 0.2737 0.8666 1.2171 0.228 Uiso 0.50 1 calc PR A 1
H1B H 0.2737 0.6333 1.2172 0.228 Uiso 0.50 1 calc PR A 1
H1C H 0.2183 0.7501 1.3256 0.228 Uiso 1 2 calc SR A 1
C2 C 0.1596(7) 0.9267(11) 1.0556(9) 0.113(3) Uani 1 1 d . . .
H2A H 0.1318 1.0349 1.0981 0.136 Uiso 0.55(11) 1 d PR B 1
H2B H 0.2218 0.9668 1.0274 0.136 Uiso 0.55(11) 1 d PR B 1
H2C H 0.1182 0.9628 1.1265 0.136 Uiso 0.45(11) 1 d PR B 2
H2D H 0.1965 1.0372 1.0314 0.136 Uiso 0.45(11) 1 d PR B 2
N2 N 0.2185(15) 0.7500 1.090(2) 0.103(8) Uani 0.51(2) 2 d SP . 2
H2 H 0.2699 0.7500 1.0408 0.123 Uiso 0.51(2) 2 calc SPR . 2
C3 C 0.1112(8) 0.8578(7) 0.9417(9) 0.179(6) Uani 1 1 d D . .
H3A H 0.1391 0.9068 0.8600 0.215 Uiso 1 1 calc R . .
H3B H 0.0500 0.9068 0.9449 0.215 Uiso 1 1 calc R . .
N1 N 0.1641(12) 0.7500 1.1488(15) 0.061(6) Uani 0.49(2) 2 d SP . 1
H1 H 0.1137 0.7500 1.2006 0.074 Uiso 0.49(2) 2 calc SPR . 1

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 0.0415(4) 0.0225(3) 0.0483(3) -0.00107(17) -0.0030(2) 0.00056(17)
Cl2 0.0578(11) 0.0337(8) 0.0419(8) 0.000 0.0029(7) 0.000
Cl3 0.0552(11) 0.0351(8) 0.0580(10) 0.000 -0.0194(8) 0.000
Cl4 0.0440(9) 0.0362(8) 0.0703(11) 0.000 0.0095(9) 0.000
C1 0.124(8) 0.211(10) 0.121(8) 0.000 0.005(7) 0.000
C2 0.156(9) 0.065(5) 0.119(6) 0.005(5) 0.035(6) -0.010(5)
N2 0.056(12) 0.18(2) 0.070(11) 0.000 0.002(10) 0.000
C3 0.241(12) 0.204(13) 0.093(5) 0.002(6) -0.049(7) 0.081(10)
N1 0.036(9) 0.105(12) 0.043(7) 0.000 -0.002(7) 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
Cd1 Cl4 2.6179(13) 5_667 ?
Cd1 Cl4 2.6179(13) . ?
Cd1 Cl3 2.6462(12) 5_667 ?
Cd1 Cl3 2.6462(12) . ?
Cd1 Cl2 2.6523(12) 5_667 ?
Cd1 Cl2 2.6523(12) . ?
Cd1 Cd1 3.35940(15) 4_657 ?
Cd1 Cd1 3.35940(15) 4_647 ?
Cl2 Cd1 2.6523(12) 4_657 ?
Cl3 Cd1 2.6462(12) 4_657 ?
Cl4 Cd1 2.6179(13) 4_647 ?
C1 N1 1.389(16) . ?
C1 N2 1.454(19) . ?
C2 C3 1.419(11) . ?
C2 N1 1.508(12) . ?
C2 N2 1.517(14) . ?
N2 C2 1.517(14) 8_575 ?
C3 C3 1.448(9) 8_575 ?
N1 C2 1.508(12) 8_575 ?

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
Cl4 Cd1 Cl4 180.0 5_667 . ?
Cl4 Cd1 Cl3 95.09(4) 5_667 5_667 ?
Cl4 Cd1 Cl3 84.91(4) . 5_667 ?
Cl4 Cd1 Cl3 84.91(4) 5_667 . ?
Cl4 Cd1 Cl3 95.09(4) . . ?
Cl3 Cd1 Cl3 180.00(6) 5_667 . ?
Cl4 Cd1 Cl2 96.84(4) 5_667 5_667 ?
Cl4 Cd1 Cl2 83.16(4) . 5_667 ?
Cl3 Cd1 Cl2 83.33(4) 5_667 5_667 ?
Cl3 Cd1 Cl2 96.67(4) . 5_667 ?
Cl4 Cd1 Cl2 83.16(4) 5_667 . ?
Cl4 Cd1 Cl2 96.84(4) . . ?
Cl3 Cd1 Cl2 96.67(4) 5_667 . ?
Cl3 Cd1 Cl2 83.33(4) . . ?
Cl2 Cd1 Cl2 180.0 5_667 . ?
Cl4 Cd1 Cd1 50.09(2) 5_667 4_657 ?
Cl4 Cd1 Cd1 129.91(2) . 4_657 ?
Cl3 Cd1 Cd1 129.40(2) 5_667 4_657 ?
Cl3 Cd1 Cd1 50.60(2) . 4_657 ?
Cl2 Cd1 Cd1 129.29(2) 5_667 4_657 ?
Cl2 Cd1 Cd1 50.71(2) . 4_657 ?
Cl4 Cd1 Cd1 129.91(2) 5_667 4_647 ?
Cl4 Cd1 Cd1 50.09(2) . 4_647 ?
Cl3 Cd1 Cd1 50.60(2) 5_667 4_647 ?
Cl3 Cd1 Cd1 129.40(2) . 4_647 ?
Cl2 Cd1 Cd1 50.71(2) 5_667 4_647 ?
Cl2 Cd1 Cd1 129.29(2) . 4_647 ?
Cd1 Cd1 Cd1 180.0 4_657 4_647 ?
Cd1 Cl2 Cd1 78.59(4) . 4_657 ?
Cd1 Cl3 Cd1 78.81(4) 4_657 . ?
Cd1 Cl4 Cd1 79.82(5) . 4_647 ?
N1 C1 N2 41.0(8) . . ?
C3 C2 N1 104.8(7) . . ?
C3 C2 N2 102.7(8) . . ?
N1 C2 N2 38.5(7) . . ?
C1 N2 C2 109.9(12) . 8_575 ?
C1 N2 C2 109.9(12) . . ?
C2 N2 C2 103.0(13) 8_575 . ?
C2 C3 C3 109.1(4) . 8_575 ?
C1 N1 C2 114.2(9) . 8_575 ?
C1 N1 C2 114.2(9) . . ?
C2 N1 C2 103.9(10) 8_575 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_230
_database_code_depnum_ccdc_archive 'CCDC 1522545'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            
'N-methylpyrrolidinium cadmium trichloride [NMPCC]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H12 N, Cd Cl3'
_chemical_formula_sum            'C5 H12 Cd Cl3 N'
_chemical_formula_weight         304.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   6.6875(4)
_cell_length_b                   10.0809(5)
_cell_length_c                   14.5347(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.298(5)
_cell_angle_gamma                90.00
_cell_volume                     979.08(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    2167
_cell_measurement_theta_min      5.3250
_cell_measurement_theta_max      72.5490

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    24.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.23998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      230(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4940
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.34
_diffrn_reflns_theta_max         66.59
_reflns_number_total             1699
_reflns_number_gt                1417
_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)+(0.1252P)²+15.7916P] 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         1699
_refine_ls_number_parameters     95
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0961
_refine_ls_wR_factor_ref         0.2680
_refine_ls_wR_factor_gt          0.2612
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.177
_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 0.5000 0.0000 0.5000 0.0339(5) Uani 1 2 d S . .
Cd2 Cd 0.0000 0.0000 0.5000 0.0348(5) Uani 1 2 d S . .
Cl3 Cl 0.7362(5) 0.0748(3) 0.3705(2) 0.0389(8) Uani 1 1 d . . .
Cl4 Cl 0.2477(4) 0.1987(3) 0.4792(2) 0.0388(8) Uani 1 1 d . . .
Cl5 Cl 0.7602(5) 0.1231(3) 0.6145(2) 0.0389(8) Uani 1 1 d . . .
C3 C 0.432(3) 0.0489(16) 0.1516(11) 0.055(4) Uani 1 1 d . . .
H3A H 0.5408 0.0018 0.1861 0.066 Uiso 1 1 calc R . .
H3B H 0.4905 0.1229 0.1169 0.066 Uiso 1 1 calc R . .
N3 N 0.281(2) 0.0994(14) 0.2154(11) 0.069(4) Uani 1 1 d . . .
H3 H 0.2978 0.0516 0.2699 0.083 Uiso 1 1 calc R . .
C4 C 0.299(3) 0.2400(15) 0.2395(11) 0.068(5) Uani 1 1 d . . .
H4A H 0.4097 0.2519 0.2850 0.102 Uiso 1 1 calc R . .
H4B H 0.1742 0.2706 0.2654 0.102 Uiso 1 1 calc R . .
H4C H 0.3256 0.2916 0.1841 0.102 Uiso 1 1 calc R . .
C5 C 0.081(3) 0.0637(19) 0.1745(14) 0.067(5) Uani 1 1 d . . .
H5A H 0.0324 0.1312 0.1295 0.081 Uiso 1 1 calc R . .
H5B H -0.0184 0.0525 0.2225 0.081 Uiso 1 1 calc R . .
C6 C 0.125(3) -0.0659(19) 0.1281(15) 0.074(5) Uani 1 1 d . . .
H6A H 0.1330 -0.1390 0.1735 0.089 Uiso 1 1 calc R . .
H6B H 0.0196 -0.0870 0.0806 0.089 Uiso 1 1 calc R . .
C7 C 0.318(3) -0.0460(18) 0.0862(13) 0.067(5) Uani 1 1 d . . .
H7A H 0.2998 -0.0065 0.0240 0.080 Uiso 1 1 calc R . .
H7B H 0.3907 -0.1311 0.0811 0.080 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 0.0282(9) 0.0357(8) 0.0379(8) 0.0001(4) 0.0011(5) 0.0015(5)
Cd2 0.0283(9) 0.0370(8) 0.0391(8) -0.0001(5) 0.0017(6) -0.0001(5)
Cl3 0.0332(17) 0.0434(16) 0.0402(15) 0.0043(12) 0.0031(12) 0.0017(13)
Cl4 0.0347(17) 0.0301(14) 0.0516(16) 0.0010(12) 0.0020(12) 0.0011(11)
Cl5 0.0335(17) 0.0376(15) 0.0459(17) -0.0078(12) 0.0024(12) -0.0002(12)
C3 0.062(11) 0.047(8) 0.057(9) -0.005(7) 0.008(7) 0.004(7)
N3 0.092(12) 0.050(7) 0.066(9) 0.004(7) 0.004(8) -0.003(8)
C4 0.101(15) 0.052(9) 0.050(9) -0.009(7) 0.003(9) 0.007(9)
C5 0.055(11) 0.072(12) 0.075(11) 0.015(9) 0.011(9) -0.001(9)
C6 0.070(13) 0.066(11) 0.086(13) 0.000(10) -0.005(10) -0.018(9)
C7 0.081(13) 0.053(9) 0.067(11) -0.009(8) 0.009(9) -0.009(9)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl3 2.616(3) 3_656 ?
Cd1 Cl3 2.616(3) . ?
Cd1 Cl4 2.628(3) 3_656 ?
Cd1 Cl4 2.628(3) . ?
Cd1 Cl5 2.666(3) . ?
Cd1 Cl5 2.666(3) 3_656 ?
Cd1 Cd2 3.3438(2) . ?
Cd1 Cd2 3.3438(2) 1_655 ?
Cd2 Cl4 2.624(3) . ?
Cd2 Cl4 2.624(3) 3_556 ?
Cd2 Cl3 2.637(3) 3_656 ?
Cd2 Cl3 2.637(3) 1_455 ?
Cd2 Cl5 2.663(3) 3_656 ?
Cd2 Cl5 2.663(3) 1_455 ?
Cd2 Cd1 3.3437(2) 1_455 ?
Cl3 Cd2 2.637(3) 1_655 ?
Cl5 Cd2 2.663(3) 1_655 ?
C3 N3 1.49(2) . ?
C3 C7 1.53(2) . ?
N3 C4 1.46(2) . ?
N3 C5 1.48(2) . ?
C5 C6 1.50(3) . ?
C6 C7 1.46(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Cd1 Cl3 180.0 3_656 . ?
Cl3 Cd1 Cl4 95.81(9) 3_656 3_656 ?
Cl3 Cd1 Cl4 84.19(9) . 3_656 ?
Cl3 Cd1 Cl4 84.19(9) 3_656 . ?
Cl3 Cd1 Cl4 95.81(9) . . ?
Cl4 Cd1 Cl4 180.0 3_656 . ?
Cl3 Cd1 Cl5 94.77(10) 3_656 . ?
Cl3 Cd1 Cl5 85.23(10) . . ?
Cl4 Cd1 Cl5 83.28(9) 3_656 . ?
Cl4 Cd1 Cl5 96.72(9) . . ?
Cl3 Cd1 Cl5 85.23(10) 3_656 3_656 ?
Cl3 Cd1 Cl5 94.77(10) . 3_656 ?
Cl4 Cd1 Cl5 96.72(9) 3_656 3_656 ?
Cl4 Cd1 Cl5 83.28(9) . 3_656 ?
Cl5 Cd1 Cl5 180.0 . 3_656 ?
Cl3 Cd1 Cd2 50.74(7) 3_656 . ?
Cl3 Cd1 Cd2 129.26(7) . . ?
Cl4 Cd1 Cd2 129.59(7) 3_656 . ?
Cl4 Cd1 Cd2 50.41(7) . . ?
Cl5 Cd1 Cd2 128.89(6) . . ?
Cl5 Cd1 Cd2 51.11(6) 3_656 . ?
Cl3 Cd1 Cd2 129.26(7) 3_656 1_655 ?
Cl3 Cd1 Cd2 50.74(7) . 1_655 ?
Cl4 Cd1 Cd2 50.41(7) 3_656 1_655 ?
Cl4 Cd1 Cd2 129.59(7) . 1_655 ?
Cl5 Cd1 Cd2 51.11(6) . 1_655 ?
Cl5 Cd1 Cd2 128.89(6) 3_656 1_655 ?
Cd2 Cd1 Cd2 180.0 . 1_655 ?
Cl4 Cd2 Cl4 180.00(8) . 3_556 ?
Cl4 Cd2 Cl3 83.86(9) . 3_656 ?
Cl4 Cd2 Cl3 96.14(9) 3_556 3_656 ?
Cl4 Cd2 Cl3 96.14(9) . 1_455 ?
Cl4 Cd2 Cl3 83.86(9) 3_556 1_455 ?
Cl3 Cd2 Cl3 179.999(1) 3_656 1_455 ?
Cl4 Cd2 Cl5 83.40(9) . 3_656 ?
Cl4 Cd2 Cl5 96.60(9) 3_556 3_656 ?
Cl3 Cd2 Cl5 84.86(10) 3_656 3_656 ?
Cl3 Cd2 Cl5 95.14(10) 1_455 3_656 ?
Cl4 Cd2 Cl5 96.60(9) . 1_455 ?
Cl4 Cd2 Cl5 83.40(9) 3_556 1_455 ?
Cl3 Cd2 Cl5 95.14(10) 3_656 1_455 ?
Cl3 Cd2 Cl5 84.86(10) 1_455 1_455 ?
Cl5 Cd2 Cl5 180.0 3_656 1_455 ?
Cl4 Cd2 Cd1 129.48(6) . 1_455 ?
Cl4 Cd2 Cd1 50.52(6) 3_556 1_455 ?
Cl3 Cd2 Cd1 129.81(7) 3_656 1_455 ?
Cl3 Cd2 Cd1 50.19(7) 1_455 1_455 ?
Cl5 Cd2 Cd1 128.83(7) 3_656 1_455 ?
Cl5 Cd2 Cd1 51.17(7) 1_455 1_455 ?
Cl4 Cd2 Cd1 50.52(6) . . ?
Cl4 Cd2 Cd1 129.48(6) 3_556 . ?
Cl3 Cd2 Cd1 50.19(7) 3_656 . ?
Cl3 Cd2 Cd1 129.81(7) 1_455 . ?
Cl5 Cd2 Cd1 51.17(7) 3_656 . ?
Cl5 Cd2 Cd1 128.83(7) 1_455 . ?
Cd1 Cd2 Cd1 180.0 1_455 . ?
Cd1 Cl3 Cd2 79.07(8) . 1_655 ?
Cd2 Cl4 Cd1 79.07(8) . . ?
Cd2 Cl5 Cd1 77.72(8) 1_655 . ?
N3 C3 C7 105.6(14) . . ?
C4 N3 C5 113.3(15) . . ?
C4 N3 C3 115.4(15) . . ?
C5 N3 C3 106.8(14) . . ?
N3 C5 C6 101.7(14) . . ?
C7 C6 C5 105.0(14) . . ?
C6 C7 C3 104.6(15) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         5.352
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.377
