# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-283K
_database_code_depnum_ccdc_archive 'CCDC 1054930'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H10 Cd N10'
_chemical_formula_weight         298.61

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'
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                   8.6061(5)
_cell_length_b                   9.3656(5)
_cell_length_c                   13.0160(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.803(2)
_cell_angle_gamma                90.00
_cell_volume                     1009.45(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    283(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_T_max  0.8140
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      283(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6125
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.99
_reflns_number_total             1977
_reflns_number_gt                1548
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0452P)²+0.2100P] 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       0.0049(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1977
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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 0.24515(2) 0.251600(15) 0.990824(18) 0.02431(15) Uani 1 1 d . . .
N1 N 0.1668(3) 0.1974(4) 0.8069(2) 0.0506(7) Uani 1 1 d . . .
N2 N 0.2324(3) 0.1947(3) 0.73929(16) 0.0319(6) Uani 1 1 d . . .
N3 N 0.2969(3) 0.1858(3) 0.6715(2) 0.0510(7) Uani 1 1 d . . .
N4 N 0.0122(3) 0.1247(3) 0.9963(2) 0.0421(6) Uani 1 1 d . . .
N5 N 0.0000 0.0000 1.0000 0.0334(9) Uani 1 2 d S . .
N6 N 0.4682(3) 0.3797(3) 0.9796(2) 0.0430(6) Uani 1 1 d . . .
N7 N 0.5000 0.5000 1.0000 0.0320(9) Uani 1 2 d S . .
N8 N 0.3946(3) 0.0443(3) 1.0323(2) 0.0461(7) Uani 1 1 d . . .
N9 N 0.5000 0.0000 1.0000 0.0332(9) Uani 1 2 d S . .
N10 N 0.0719(3) 0.4486(3) 0.9439(2) 0.0476(7) Uani 1 1 d . . .
N11 N 0.0000 0.5000 1.0000 0.0341(9) Uani 1 2 d S . .
N12 N 0.7914(4) 0.2248(3) 0.7718(2) 0.0405(7) Uani 1 1 d . . .
H12A H 0.8933 0.2253 0.8163 0.049 Uiso 1 1 calc R . .
C1 C 0.7459(4) 0.0742(4) 0.7503(2) 0.0524(10) Uani 1 1 d . . .
H1A H 0.7477 0.0270 0.8161 0.079 Uiso 1 1 calc R . .
H1B H 0.8212 0.0285 0.7184 0.079 Uiso 1 1 calc R . .
H1C H 0.6393 0.0686 0.7024 0.079 Uiso 1 1 calc R . .
C2 C 0.6879(5) 0.2964(5) 0.8292(3) 0.0624(11) Uani 1 1 d . . .
H2A H 0.7215 0.3939 0.8428 0.094 Uiso 1 1 calc R . .
H2B H 0.6969 0.2483 0.8957 0.094 Uiso 1 1 calc R . .
H2C H 0.5777 0.2936 0.7866 0.094 Uiso 1 1 calc R . .
C3 C 0.7988(5) 0.3006(5) 0.6738(3) 0.0668(11) Uani 1 1 d . . .
H3A H 0.8385 0.3958 0.6917 0.100 Uiso 1 1 calc R . .
H3B H 0.6928 0.3048 0.6250 0.100 Uiso 1 1 calc R . .
H3C H 0.8701 0.2505 0.6409 0.100 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 0.0226(2) 0.0250(2) 0.0268(2) -0.00132(6) 0.00939(13) 0.00017(7)
N1 0.0494(18) 0.0702(19) 0.0346(16) -0.0116(14) 0.0157(14) -0.0111(16)
N2 0.0367(14) 0.0318(15) 0.0255(13) -0.0011(9) 0.0058(12) -0.0017(10)
N3 0.0493(17) 0.073(2) 0.0327(15) 0.0073(14) 0.0136(14) 0.0065(16)
N4 0.0320(14) 0.0375(15) 0.0609(17) 0.0020(12) 0.0197(13) -0.0042(11)
N5 0.021(2) 0.044(3) 0.035(2) 0.0022(18) 0.0087(17) -0.0012(19)
N6 0.0382(15) 0.0375(15) 0.0605(17) -0.0034(12) 0.0259(14) -0.0073(12)
N7 0.024(2) 0.042(3) 0.0321(19) 0.0046(18) 0.0112(17) -0.0003(19)
N8 0.0420(16) 0.0385(14) 0.0658(18) 0.0107(12) 0.0283(15) 0.0128(12)
N9 0.035(2) 0.0226(19) 0.038(2) 0.0052(16) 0.0042(19) 0.0011(19)
N10 0.0569(18) 0.0440(15) 0.0518(16) 0.0109(12) 0.0315(15) 0.0192(13)
N11 0.032(2) 0.029(2) 0.041(2) 0.0108(17) 0.0083(19) 0.0049(19)
N12 0.0376(13) 0.0422(14) 0.0439(18) 0.0012(12) 0.0148(14) -0.0003(13)
C1 0.073(3) 0.041(2) 0.043(2) -0.0036(12) 0.016(2) -0.0026(14)
C2 0.048(2) 0.063(2) 0.077(3) -0.028(2) 0.019(2) 0.009(2)
C3 0.069(3) 0.068(2) 0.061(3) 0.031(2) 0.014(2) -0.006(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 2.302(2) . ?
Cd1 N8 2.310(2) . ?
Cd1 N3 2.346(3) 4_566 ?
Cd1 N10 2.346(2) . ?
Cd1 N4 2.348(2) . ?
Cd1 N1 2.359(3) . ?
N1 N2 1.168(3) . ?
N2 N3 1.166(3) . ?
N3 Cd1 2.346(3) 4_565 ?
N4 N5 1.174(2) . ?
N5 N4 1.174(2) 3_557 ?
N6 N7 1.173(2) . ?
N7 N6 1.173(2) 3_667 ?
N8 N9 1.174(2) . ?
N9 N8 1.174(2) 3_657 ?
N10 N11 1.180(2) . ?
N11 N10 1.180(2) 3_567 ?
N12 C1 1.471(4) . ?
N12 C2 1.471(4) . ?
N12 C3 1.476(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
N6 Cd1 N8 91.82(9) . . ?
N6 Cd1 N3 89.96(10) . 4_566 ?
N8 Cd1 N3 91.97(10) . 4_566 ?
N6 Cd1 N10 93.19(9) . . ?
N8 Cd1 N10 174.66(8) . . ?
N3 Cd1 N10 89.87(10) 4_566 . ?
N6 Cd1 N4 177.91(8) . . ?
N8 Cd1 N4 89.61(9) . . ?
N3 Cd1 N4 91.52(9) 4_566 . ?
N10 Cd1 N4 85.34(9) . . ?
N6 Cd1 N1 93.48(9) . . ?
N8 Cd1 N1 92.49(10) . . ?
N3 Cd1 N1 174.28(9) 4_566 . ?
N10 Cd1 N1 85.37(10) . . ?
N4 Cd1 N1 84.93(9) . . ?
N2 N1 Cd1 134.9(2) . . ?
N3 N2 N1 177.2(4) . . ?
N2 N3 Cd1 137.8(2) . 4_565 ?
N5 N4 Cd1 126.24(16) . . ?
N4 N5 N4 180.000(1) . 3_557 ?
N7 N6 Cd1 129.31(16) . . ?
N6 N7 N6 180.000(1) . 3_667 ?
N9 N8 Cd1 130.44(16) . . ?
N8 N9 N8 180.000(1) 3_657 . ?
N11 N10 Cd1 124.26(16) . . ?
N10 N11 N10 180.000(2) . 3_567 ?
C1 N12 C2 111.5(3) . . ?
C1 N12 C3 111.7(3) . . ?
C2 N12 C3 113.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.893
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.131
####################################################################### 
# 
# 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_1-348K
_database_code_depnum_ccdc_archive 'CCDC 1054931'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H10 Cd N10'
_chemical_formula_weight         298.61

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'
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                   8.6276(7)
_cell_length_b                   9.4066(10)
_cell_length_c                   13.0569(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.504(3)
_cell_angle_gamma                90.00
_cell_volume                     1021.09(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    348(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    2.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_T_max  0.8158
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      348(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3590
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         27.42
_reflns_number_total             1152
_reflns_number_gt                853
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0796P)²+0.0138P] 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         1152
_refine_ls_number_parameters     74
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 1.0000 1.0000 0.0000 0.0360(2) Uani 1 2 d S . .
N1 N 1.0626(6) 0.9445(6) 0.1817(3) 0.0830(12) Uani 1 1 d . . .
N2 N 1.0000 0.9472(6) 0.2500 0.0523(10) Uani 1 2 d S . .
N3 N 1.2276(4) 0.8717(4) -0.0069(3) 0.0674(10) Uani 1 1 d . . .
N4 N 1.2500 0.7500 0.0000 0.0473(12) Uani 1 2 d S . .
N5 N 0.8388(4) 0.7985(4) -0.0427(3) 0.0725(10) Uani 1 1 d . . .
N6 N 0.7500 0.7500 0.0000 0.0471(12) Uani 1 2 d S . .
N7 N 0.4489(13) 0.9759(7) 0.2244(7) 0.0506(19) Uani 0.50 1 d P . .
H7A H 0.3497 0.9757 0.1793 0.061 Uiso 0.50 1 d PR . .
C1 C 0.5000 0.8247(7) 0.2500 0.0769(17) Uani 1 2 d S . .
C2 C 0.5583(8) 1.0542(7) 0.1742(5) 0.0942(16) 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 0.0347(3) 0.0347(3) 0.0402(3) 0.00174(10) 0.0131(2) -0.00035(10)
N1 0.093(3) 0.109(3) 0.053(2) 0.021(3) 0.032(2) 0.017(3)
N2 0.064(3) 0.046(3) 0.045(3) 0.000 0.012(2) 0.000
N3 0.0531(18) 0.056(2) 0.102(3) -0.0012(19) 0.0347(19) 0.0058(16)
N4 0.035(2) 0.049(3) 0.061(3) -0.009(3) 0.017(2) 0.003(2)
N5 0.083(2) 0.059(2) 0.087(2) -0.0192(19) 0.044(2) -0.0268(19)
N6 0.047(3) 0.037(3) 0.060(3) -0.008(2) 0.019(3) -0.011(2)
N7 0.046(4) 0.067(4) 0.037(4) -0.005(3) 0.007(3) -0.002(3)
C1 0.110(5) 0.050(3) 0.071(4) 0.000 0.025(4) 0.000
C2 0.101(4) 0.085(4) 0.104(4) 0.036(4) 0.039(4) -0.008(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 N3 2.327(3) 5_775 ?
Cd1 N3 2.327(3) . ?
Cd1 N5 2.328(3) . ?
Cd1 N5 2.328(3) 5_775 ?
Cd1 N1 2.347(4) 5_775 ?
Cd1 N1 2.347(4) . ?
N1 N2 1.160(4) . ?
N2 N1 1.160(4) 2_755 ?
N3 N4 1.160(3) . ?
N4 N3 1.160(3) 7_765 ?
N5 N6 1.155(3) . ?
N6 N5 1.155(3) 7_665 ?
N7 N7 0.95(2) 2_655 ?
N7 C2 1.482(10) . ?
N7 C1 1.500(9) . ?
N7 C2 1.530(9) 2_655 ?
C1 N7 1.500(9) 2_655 ?
C2 N7 1.530(9) 2_655 ?

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 N3 180.00(19) 5_775 . ?
N3 Cd1 N5 88.58(11) 5_775 . ?
N3 Cd1 N5 91.42(11) . . ?
N3 Cd1 N5 91.42(11) 5_775 5_775 ?
N3 Cd1 N5 88.58(11) . 5_775 ?
N5 Cd1 N5 180.0 . 5_775 ?
N3 Cd1 N1 87.44(15) 5_775 5_775 ?
N3 Cd1 N1 92.56(15) . 5_775 ?
N5 Cd1 N1 88.73(17) . 5_775 ?
N5 Cd1 N1 91.27(17) 5_775 5_775 ?
N3 Cd1 N1 92.56(15) 5_775 . ?
N3 Cd1 N1 87.44(15) . . ?
N5 Cd1 N1 91.27(17) . . ?
N5 Cd1 N1 88.73(17) 5_775 . ?
N1 Cd1 N1 180.0(3) 5_775 . ?
N2 N1 Cd1 138.1(3) . . ?
N1 N2 N1 177.5(9) 2_755 . ?
N4 N3 Cd1 129.3(2) . . ?
N3 N4 N3 180.000(1) . 7_765 ?
N6 N5 Cd1 129.6(2) . . ?
N5 N6 N5 180.0(4) 7_665 . ?
N7 N7 C2 74.3(10) 2_655 . ?
N7 N7 C1 71.5(4) 2_655 . ?
C2 N7 C1 112.7(7) . . ?
N7 N7 C2 68.8(9) 2_655 2_655 ?
C2 N7 C2 108.7(8) . 2_655 ?
C1 N7 C2 110.0(6) . 2_655 ?
N7 C1 N7 37.1(8) 2_655 . ?
N7 C2 N7 36.9(8) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.145
