# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_Y
_database_code_depnum_ccdc_archive 'CCDC 1524574'
_audit_update_record             
;
2017-03-01 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H14 Cd Cl3 N'
_chemical_formula_sum            'C6 H14 Cd Cl3 N'
_chemical_formula_weight         318.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   6.7868(14)
_cell_length_b                   20.823(4)
_cell_length_c                   7.4953(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1059.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1020
_cell_measurement_theta_min      3.157
_cell_measurement_theta_max      27.482

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.761
_shelx_estimated_absorpt_T_min   0.608
_shelx_estimated_absorpt_T_max   0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6848
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.157
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2428
_reflns_number_gt                2167
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.093(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.06(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2407
_refine_ls_number_parameters     103
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1831(11) 0.6423(4) 0.6610(17) 0.048(3) Uani 1 1 d . . . . .
H1A H 0.1779 0.6434 0.5317 0.058 Uiso 1 1 calc R U . . .
H1B H 0.0997 0.6765 0.7061 0.058 Uiso 1 1 calc R U . . .
C2 C 0.1083(12) 0.5793(4) 0.7257(13) 0.041(3) Uani 1 1 d . . . . .
H2A H -0.0228 0.5723 0.6778 0.049 Uiso 1 1 calc R U . . .
H2B H 0.0975 0.5807 0.8547 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2394(10) 0.5225(4) 0.6732(16) 0.0347(19) Uani 1 1 d . . . . .
H3 H 0.2426 0.5203 0.5426 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4442(12) 0.5362(4) 0.7367(13) 0.044(3) Uani 1 1 d . . . . .
H4A H 0.4449 0.5372 0.8661 0.053 Uiso 1 1 calc R U . . .
H4B H 0.5304 0.5016 0.6989 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5219(11) 0.5981(4) 0.6675(18) 0.045(2) Uani 1 1 d . . . . .
H5A H 0.5330 0.5960 0.5387 0.054 Uiso 1 1 calc R U . . .
H5B H 0.6520 0.6059 0.7164 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1590(15) 0.4584(5) 0.7428(19) 0.080(4) Uani 1 1 d . . . . .
H6A H 0.2352 0.4237 0.6938 0.120 Uiso 1 1 calc R U . . .
H6B H 0.0238 0.4537 0.7074 0.120 Uiso 1 1 calc R U . . .
H6C H 0.1679 0.4575 0.8706 0.120 Uiso 1 1 calc R U . . .
Cd1 Cd 1.05357(7) 0.74576(2) 0.1864(3) 0.0273(2) Uani 1 1 d . . . . .
Cl1 Cl 1.3117(2) 0.64888(9) 0.1674(3) 0.0310(5) Uani 1 1 d . . . . .
Cl2 Cl 0.7982(4) 0.70447(16) -0.0474(3) 0.0331(7) Uani 1 1 d . . . . .
Cl3 Cl 0.7969(4) 0.71107(16) 0.4283(2) 0.0301(7) Uani 1 1 d . . . . .
N1 N 0.3842(10) 0.6526(3) 0.7197(11) 0.045(2) Uani 1 1 d . . . . .
H1C H 0.3854 0.6570 0.8379 0.054 Uiso 1 1 calc R U . . .
H1D H 0.4288 0.6891 0.6726 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.450(10) . ?
C1 C2 1.489(12) . ?
C2 C3 1.530(11) . ?
C3 C4 1.496(11) . ?
C3 C6 1.535(12) . ?
C4 C5 1.486(12) . ?
C5 N1 1.522(10) . ?
Cd1 Cl2 2.610(3) . ?
Cd1 Cl3 2.613(3) 3_565 ?
Cd1 Cl3 2.616(3) . ?
Cd1 Cl2 2.627(3) 3_565 ?
Cd1 Cl1 2.6756(18) . ?
Cd1 Cl1 2.7437(19) 3_465 ?
Cd1 Cd1 3.3980(7) 3_465 ?
Cd1 Cd1 3.3980(7) 3_565 ?
Cl1 Cd1 2.7438(18) 3_565 ?
Cl2 Cd1 2.627(3) 3_465 ?
Cl3 Cd1 2.613(3) 3_465 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 110.7(8) . . ?
C1 C2 C3 113.5(7) . . ?
C4 C3 C2 108.2(7) . . ?
C4 C3 C6 112.8(8) . . ?
C2 C3 C6 112.2(8) . . ?
C5 C4 C3 112.5(8) . . ?
C4 C5 N1 109.9(7) . . ?
Cl2 Cd1 Cl3 177.60(9) . 3_565 ?
Cl2 Cd1 Cl3 86.12(6) . . ?
Cl3 Cd1 Cl3 91.98(12) 3_565 . ?
Cl2 Cd1 Cl2 95.85(13) . 3_565 ?
Cl3 Cd1 Cl2 85.85(6) 3_565 3_565 ?
Cl3 Cd1 Cl2 172.78(13) . 3_565 ?
Cl2 Cd1 Cl1 98.67(9) . . ?
Cl3 Cd1 Cl1 83.24(9) 3_565 . ?
Cl3 Cd1 Cl1 105.34(9) . . ?
Cl2 Cd1 Cl1 81.27(9) 3_565 . ?
Cl2 Cd1 Cl1 80.29(10) . 3_465 ?
Cl3 Cd1 Cl1 97.99(9) 3_565 3_465 ?
Cl3 Cd1 Cl1 81.86(9) . 3_465 ?
Cl2 Cd1 Cl1 91.61(8) 3_565 3_465 ?
Cl1 Cd1 Cl1 172.69(12) . 3_465 ?
Cl2 Cd1 Cd1 49.76(7) . 3_465 ?
Cl3 Cd1 Cd1 127.84(7) 3_565 3_465 ?
Cl3 Cd1 Cd1 49.42(6) . 3_465 ?
Cl2 Cd1 Cd1 127.64(7) 3_565 3_465 ?
Cl1 Cd1 Cd1 133.87(4) . 3_465 ?
Cl1 Cd1 Cd1 50.28(4) 3_465 3_465 ?
Cl2 Cd1 Cd1 132.86(7) . 3_565 ?
Cl3 Cd1 Cd1 49.51(7) 3_565 3_565 ?
Cl3 Cd1 Cd1 132.78(6) . 3_565 ?
Cl2 Cd1 Cd1 49.33(7) 3_565 3_565 ?
Cl1 Cd1 Cd1 52.07(4) . 3_565 ?
Cl1 Cd1 Cd1 123.77(4) 3_465 3_565 ?
Cd1 Cd1 Cd1 174.04(3) 3_465 3_565 ?
Cd1 Cl1 Cd1 77.65(5) . 3_565 ?
Cd1 Cl2 Cd1 80.91(9) . 3_465 ?
Cd1 Cl3 Cd1 81.06(9) 3_465 . ?
C1 N1 C5 112.9(7) . . ?

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 H1D Cl3 0.89 2.91 3.630(8) 139.0 3_465
N1 H1C Cl1 0.89 2.53 3.392(8) 164.6 1_456
C5 H5B Cl2 0.97 2.89 3.605(11) 131.6 1_556
C1 H1B Cl2 0.97 2.82 3.644(10) 143.5 1_456
C1 H1A Cl1 0.97 2.88 3.803(13) 159.5 1_455

_refine_diff_density_max         2.209
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.167


# start Validation Reply Form
_vrf_PLAT111_Y                   
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit 
;
_vrf_PLAT113_Y                   
; 
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       Pnma Check 
RESPONSE: Second harmonic generation shows active indicating 
the space group should be polar.
;
# end Validation Reply Form




####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1524573'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H28 Cd2 Cl6 N2'
_chemical_formula_sum            'C12 H28 Cd2 Cl6 N2'
_chemical_formula_weight         637.88

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   6.779(6)
_cell_length_b                   7.648(6)
_cell_length_c                   20.8582(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1081.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    393(2)
_cell_measurement_reflns_used    90
_cell_measurement_theta_min      2.6626
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   0.528
_exptl_transmission_factor_max   0.582
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.704
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      393(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3639
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.160
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.90
_reflns_number_total             1332
_reflns_number_gt                955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+9.6196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1319
_refine_ls_number_parameters     86
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.1328
_refine_ls_wR_factor_ref         0.1945
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_restrained_S_all      1.307
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.306(4) 0.283(4) 0.3550(12) 0.067(10) Uani 0.5 1 d D U P A -1
H1A H 0.3885 0.2359 0.3218 0.080 Uiso 0.5 1 d R U P A -1
H1B H 0.3050 0.4085 0.3508 0.080 Uiso 0.5 1 d R U P A -1
C2 C 0.385(4) 0.216(4) 0.4173(11) 0.061(10) Uani 0.5 1 d D U P A -1
H2A H 0.5176 0.2619 0.4236 0.074 Uiso 0.5 1 calc R U P A -1
H2B H 0.3946 0.0899 0.4152 0.074 Uiso 0.5 1 calc R U P A -1
C3 C 0.259(4) 0.267(7) 0.4740(12) 0.085(11) Uani 0.5 1 d D U P A -1
H3A H 0.2517 0.3920 0.4756 0.102 Uiso 0.5 1 d R U P A -1
C4 C 0.056(4) 0.202(3) 0.4629(13) 0.072(9) Uani 0.5 1 d D U P A -1
H4A H -0.0254 0.2508 0.4961 0.087 Uiso 0.5 1 d R U P A -1
H4B H 0.0503 0.0771 0.4664 0.087 Uiso 0.5 1 d R U P A -1
C5 C -0.027(4) 0.269(9) 0.4010(13) 0.102(13) Uani 0.5 1 d D U P A -1
H5A H -0.0428 0.3940 0.4003 0.122 Uiso 0.5 1 d R U P A -1
H5B H -0.1547 0.2176 0.3947 0.122 Uiso 0.5 1 d R U P A -1
C6 C 0.343(6) 0.207(10) 0.5369(15) 0.14(3) Uani 0.5 1 d D U P A -1
H6A H 0.2512 0.2361 0.5704 0.206 Uiso 0.5 1 d R U P A -1
H6B H 0.3661 0.0829 0.5373 0.206 Uiso 0.5 1 d R U P A -1
H6C H 0.4647 0.2674 0.5439 0.206 Uiso 0.5 1 d R U P A -1
N1 N 0.106(4) 0.203(3) 0.3490(11) 0.077(9) Uani 0.5 1 d D U P A -1
H1C H 0.1116 0.0854 0.3478 0.092 Uiso 0.5 1 d R U P A -1
H1D H 0.0535 0.2395 0.3117 0.092 Uiso 0.5 1 d R U P A -1
Cd1 Cd -0.0581(2) 0.7500 0.24611(8) 0.0558(7) Uani 1 2 d S TU P . .
Cl1 Cl 0.1861(8) 0.7500 0.3507(3) 0.0650(16) Uani 1 2 d S TU P . .
Cl2 Cl 0.1967(5) 0.5166(5) 0.20713(19) 0.0619(11) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.497(18) . ?
C1 C2 1.498(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9599 . ?
C2 C3 1.509(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.483(18) . ?
C3 C6 1.502(19) . ?
C3 H3A 0.9601 . ?
C4 C5 1.498(19) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C5 N1 1.500(19) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C6 H6A 0.9599 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9599 . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9001 . ?
Cd1 Cl2 2.614(4) . ?
Cd1 Cl2 2.614(4) 8_575 ?
Cd1 Cl2 2.627(4) 6_556 ?
Cd1 Cl2 2.627(4) 3_465 ?
Cd1 Cl1 2.662(6) 6_556 ?
Cd1 Cl1 2.739(6) . ?
Cd1 Cd1 3.393(3) 6_556 ?
Cd1 Cd1 3.393(3) 6_656 ?
Cl1 Cd1 2.662(6) 6_656 ?
Cl2 Cd1 2.627(4) 6_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 105(2) . . ?
N1 C1 H1A 108.1 . . ?
C2 C1 H1A 106.6 . . ?
N1 C1 H1B 113.3 . . ?
C2 C1 H1B 115.0 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 C3 113(2) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C6 113(3) . . ?
C4 C3 C2 109(2) . . ?
C6 C3 C2 113(3) . . ?
C4 C3 H3A 106.7 . . ?
C6 C3 H3A 107.2 . . ?
C2 C3 H3A 108.2 . . ?
C3 C4 C5 112(3) . . ?
C3 C4 H4A 107.0 . . ?
C5 C4 H4A 105.8 . . ?
C3 C4 H4B 110.9 . . ?
C5 C4 H4B 113.1 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 N1 106(3) . . ?
C4 C5 H5A 113.3 . . ?
N1 C5 H5A 113.1 . . ?
C4 C5 H5B 108.4 . . ?
N1 C5 H5B 107.6 . . ?
H5A C5 H5B 107.9 . . ?
C3 C6 H6A 108.7 . . ?
C3 C6 H6B 111.7 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 107.9 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 N1 C5 110(2) . . ?
C1 N1 H1C 111.9 . . ?
C5 N1 H1C 112.6 . . ?
C1 N1 H1D 107.5 . . ?
C5 N1 H1D 106.5 . . ?
H1C N1 H1D 107.7 . . ?
Cl2 Cd1 Cl2 86.15(18) . 8_575 ?
Cl2 Cd1 Cl2 93.99(15) . 6_556 ?
Cl2 Cd1 Cl2 176.19(10) 8_575 6_556 ?
Cl2 Cd1 Cl2 176.19(10) . 3_465 ?
Cl2 Cd1 Cl2 93.99(15) 8_575 3_465 ?
Cl2 Cd1 Cl2 85.62(19) 6_556 3_465 ?
Cl2 Cd1 Cl1 101.22(14) . 6_556 ?
Cl2 Cd1 Cl1 101.22(14) 8_575 6_556 ?
Cl2 Cd1 Cl1 82.50(13) 6_556 6_556 ?
Cl2 Cd1 Cl1 82.50(13) 3_465 6_556 ?
Cl2 Cd1 Cl1 81.28(13) . . ?
Cl2 Cd1 Cl1 81.28(13) 8_575 . ?
Cl2 Cd1 Cl1 94.97(14) 6_556 . ?
Cl2 Cd1 Cl1 94.97(14) 3_465 . ?
Cl1 Cd1 Cl1 176.54(19) 6_556 . ?
Cl2 Cd1 Cd1 132.46(9) . 6_556 ?
Cl2 Cd1 Cd1 132.46(9) 8_575 6_556 ?
Cl2 Cd1 Cd1 49.48(9) 6_556 6_556 ?
Cl2 Cd1 Cd1 49.48(9) 3_465 6_556 ?
Cl1 Cd1 Cd1 52.09(13) 6_556 6_556 ?
Cl1 Cd1 Cd1 124.45(14) . 6_556 ?
Cl2 Cd1 Cd1 49.81(9) . 6_656 ?
Cl2 Cd1 Cd1 49.81(9) 8_575 6_656 ?
Cl2 Cd1 Cd1 127.90(10) 6_556 6_656 ?
Cl2 Cd1 Cd1 127.90(10) 3_465 6_656 ?
Cl1 Cd1 Cd1 133.39(15) 6_556 6_656 ?
Cl1 Cd1 Cd1 50.07(13) . 6_656 ?
Cd1 Cd1 Cd1 174.52(11) 6_556 6_656 ?
Cd1 Cl1 Cd1 77.84(16) 6_656 . ?
Cd1 Cl2 Cd1 80.71(12) . 6_656 ?

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 H1C Cl1 0.90 2.61 3.51(3) 170.9 1_545
C5 H5B Cl2 0.96 2.96 3.66(5) 130.9 3_455
C1 H1B Cl1 0.96 2.73 3.66(3) 162.5 .
C1 H1A Cl2 0.96 2.91 3.74(3) 145.0 3
N1 H1C Cl1 0.90 2.61 3.51(3) 170.9 1_545

_refine_diff_density_max         0.991
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.149

