# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_200k-1204
_database_code_depnum_ccdc_archive 'CCDC 1547505'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H7 Cd0.5 N2'
_chemical_formula_weight         151.33

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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P3(2)21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   8.6590(2)
_cell_length_b                   8.6590(2)
_cell_length_c                   13.7050(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     889.91(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3742
_cell_measurement_theta_min      3.2308
_cell_measurement_theta_max      67.0231

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             450
_exptl_absorpt_coefficient_mu    14.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39170
_exptl_absorpt_correction_T_max  1.0000

_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            4871
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.90
_diffrn_reflns_theta_max         67.39
_reflns_number_total             1073
_reflns_number_gt                1070
_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)+(0.0481P)²+0.2582P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(15)
_refine_ls_number_reflns         1073
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.208
_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 -0.53379(3) -0.53379(3) -0.5000 0.00717(15) Uani 1 2 d SD . .
N2 N -0.3346(4) -0.4240(4) -0.38313(19) 0.0138(7) Uani 1 1 d D . .
N1 N -0.6003(4) -0.7751(4) -0.5842(2) 0.0109(6) Uani 1 1 d . . .
C5 C -0.2165(6) -0.2461(6) -0.3671(3) 0.0185(9) Uani 1 1 d . . .
H5 H -0.2056 -0.1522 -0.4051 0.022 Uiso 1 1 calc R . .
C1 C -0.3053(5) -0.5112(5) -0.3115(3) 0.0117(8) Uani 1 1 d . . .
C2 C -0.4093(7) -0.7086(6) -0.2982(3) 0.0244(10) Uani 1 1 d . . .
H2A H -0.3268 -0.7520 -0.2876 0.029 Uiso 1 1 calc R . .
H2B H -0.4746 -0.7627 -0.3578 0.029 Uiso 1 1 calc R . .
C4 C -0.7695(5) -0.8877(6) -0.6198(3) 0.0156(9) Uani 1 1 d . . .
H4 H -0.8755 -0.9042 -0.5932 0.019 Uiso 1 1 calc R . .
C3 C -0.5392(9) -0.7678(9) -0.2143(4) 0.0553(19) Uani 1 1 d . . .
H3A H -0.6217 -0.7257 -0.2242 0.083 Uiso 1 1 calc R . .
H3B H -0.4752 -0.7196 -0.1545 0.083 Uiso 1 1 calc R . .
H3C H -0.6034 -0.8956 -0.2107 0.083 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 0.00794(17) 0.00794(17) 0.0031(2) -0.00012(6) 0.00012(6) 0.00210(14)
N2 0.0139(15) 0.0121(17) 0.0125(16) 0.0008(13) -0.0048(12) 0.0042(14)
N1 0.0090(14) 0.0110(16) 0.0088(15) -0.0049(12) 0.0008(12) 0.0020(12)
C5 0.025(3) 0.0070(18) 0.019(2) 0.0008(16) -0.0087(18) 0.0049(17)
C1 0.013(2) 0.010(2) 0.0099(18) -0.0014(15) -0.0011(15) 0.0047(18)
C2 0.026(2) 0.013(2) 0.029(2) 0.0008(17) -0.011(2) 0.0047(19)
C4 0.0080(18) 0.018(2) 0.018(2) -0.0057(16) 0.0017(15) 0.0042(16)
C3 0.051(4) 0.038(3) 0.032(3) 0.012(3) 0.003(3) -0.011(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 N2 2.1920(17) 6_554 ?
Cd1 N2 2.1920(17) . ?
Cd1 N1 2.196(3) 6_554 ?
Cd1 N1 2.196(3) . ?
N2 C1 1.338(5) . ?
N2 C5 1.375(5) . ?
N1 C1 1.346(5) 2_444 ?
N1 C4 1.381(5) . ?
C5 C4 1.360(6) 3_545 ?
C1 N1 1.346(5) 3_545 ?
C1 C2 1.492(6) . ?
C2 C3 1.509(8) . ?
C4 C5 1.360(6) 2_444 ?

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
N2 Cd1 N2 104.77(17) 6_554 . ?
N2 Cd1 N1 124.87(13) 6_554 6_554 ?
N2 Cd1 N1 99.74(12) . 6_554 ?
N2 Cd1 N1 99.74(12) 6_554 . ?
N2 Cd1 N1 124.86(13) . . ?
N1 Cd1 N1 105.28(17) 6_554 . ?
C1 N2 C5 105.7(3) . . ?
C1 N2 Cd1 128.4(3) . . ?
C5 N2 Cd1 125.8(2) . . ?
C1 N1 C4 105.5(3) 2_444 . ?
C1 N1 Cd1 125.3(3) 2_444 . ?
C4 N1 Cd1 122.6(3) . . ?
C4 C5 N2 108.6(3) 3_545 . ?
N2 C1 N1 112.1(3) . 3_545 ?
N2 C1 C2 124.1(3) . . ?
N1 C1 C2 123.8(3) 3_545 . ?
C1 C2 C3 113.7(4) . . ?
C5 C4 N1 108.0(3) 2_444 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        67.39
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.529
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.192
####################################################################### 
# 
# 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_150k-1204
_audit_block_doi                 10.5517/ccdc.csd.cc1ny9hd
_database_code_depnum_ccdc_archive 'CCDC 1547504'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H7 Cd0.50 N2'
_chemical_formula_weight         151.33

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'
Cd Cd 0.1185 4.6533 '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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P3(2)21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   8.63350(10)
_cell_length_b                   8.63350(10)
_cell_length_c                   13.7402(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     886.946(19)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3730
_cell_measurement_theta_min      3.2137
_cell_measurement_theta_max      67.0982

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             450
_exptl_absorpt_coefficient_mu    14.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            4562
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.92
_diffrn_reflns_theta_max         67.21
_reflns_number_total             1071
_reflns_number_gt                1070
_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)+(0.0534P)²+0.5219P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(15)
_refine_ls_number_reflns         1071
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_restrained_S_all      1.233
_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 0.53334(4) 0.0000 0.1667 0.00351(16) Uani 1 2 d SD . .
N2 N 0.4232(5) 0.0891(5) 0.2835(2) 0.0095(7) Uani 1 1 d . . .
C5 C 0.2454(6) 0.0304(6) 0.2993(3) 0.0129(9) Uani 1 1 d . . .
H5 H 0.1510 -0.0526 0.2614 0.015 Uiso 1 1 calc R . .
N1 N 0.7748(3) 0.1742(4) 0.0823(2) 0.0073(7) Uani 1 1 d D . .
C4 C 0.8865(6) 0.1166(6) 0.0463(3) 0.0104(8) Uani 1 1 d . . .
H4 H 0.9022 0.0260 0.0725 0.012 Uiso 1 1 calc R . .
C1 C 0.5110(6) 0.2060(6) 0.3552(3) 0.0080(8) Uani 1 1 d . . .
C2 C 0.7090(6) 0.2985(7) 0.3689(3) 0.0174(9) Uani 1 1 d . . .
H2A H 0.7535 0.4250 0.3792 0.021 Uiso 1 1 calc R . .
H2B H 0.7635 0.2862 0.3099 0.021 Uiso 1 1 calc R . .
C3 C 0.7656(9) 0.2263(11) 0.4537(4) 0.0423(17) Uani 1 1 d . . .
H3A H 0.7291 0.1031 0.4420 0.064 Uiso 1 1 calc R . .
H3B H 0.7104 0.2359 0.5123 0.064 Uiso 1 1 calc R . .
H3C H 0.8933 0.2942 0.4606 0.064 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 0.00367(19) 0.0065(2) 0.0013(2) 0.00000(12) 0.00000(6) 0.00325(11)
N2 0.0092(18) 0.0119(17) 0.0069(16) -0.0037(14) -0.0008(13) 0.0050(14)
C5 0.0035(19) 0.015(2) 0.015(2) -0.0090(16) -0.0016(16) -0.0001(17)
N1 0.0063(16) 0.0084(16) 0.0079(16) 0.0046(13) 0.0034(13) 0.0043(14)
C4 0.013(2) 0.0100(19) 0.0135(19) 0.0056(16) 0.0041(16) 0.0101(18)
C1 0.007(2) 0.010(2) 0.0069(18) 0.0021(16) 0.0010(15) 0.0046(18)
C2 0.009(2) 0.020(2) 0.021(2) -0.0081(18) -0.0016(16) 0.006(2)
C3 0.031(3) 0.088(5) 0.023(3) -0.010(3) -0.013(2) 0.041(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 N2 2.192(3) . ?
Cd1 N2 2.192(3) 4 ?
Cd1 N1 2.1943(18) 4 ?
Cd1 N1 2.1943(18) . ?
N2 C1 1.341(6) . ?
N2 C5 1.372(6) . ?
C5 C4 1.358(6) 3_665 ?
N1 C1 1.345(5) 2_654 ?
N1 C4 1.379(5) . ?
C4 C5 1.358(6) 2_654 ?
C1 N1 1.345(5) 3_665 ?
C1 C2 1.493(6) . ?
C2 C3 1.513(8) . ?

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
N2 Cd1 N2 104.91(18) . 4 ?
N2 Cd1 N1 99.44(12) . 4 ?
N2 Cd1 N1 125.19(14) 4 4 ?
N2 Cd1 N1 125.19(14) . . ?
N2 Cd1 N1 99.44(12) 4 . ?
N1 Cd1 N1 105.21(18) 4 . ?
C1 N2 C5 105.6(3) . . ?
C1 N2 Cd1 128.4(3) . . ?
C5 N2 Cd1 126.0(3) . . ?
C4 C5 N2 108.7(4) 3_665 . ?
C1 N1 C4 105.4(3) 2_654 . ?
C1 N1 Cd1 125.3(3) 2_654 . ?
C4 N1 Cd1 122.6(3) . . ?
C5 C4 N1 108.2(3) 2_654 . ?
N2 C1 N1 112.1(3) . 3_665 ?
N2 C1 C2 124.1(4) . . ?
N1 C1 C2 123.7(4) 3_665 . ?
C1 C2 C3 113.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd1 N2 C1 -155.9(4) 4 . . . ?
N1 Cd1 N2 C1 73.6(4) 4 . . . ?
N1 Cd1 N2 C1 -42.6(4) . . . . ?
N2 Cd1 N2 C5 26.2(3) 4 . . . ?
N1 Cd1 N2 C5 -104.3(4) 4 . . . ?
N1 Cd1 N2 C5 139.4(3) . . . . ?
C1 N2 C5 C4 0.3(5) . . . 3_665 ?
Cd1 N2 C5 C4 178.6(3) . . . 3_665 ?
N2 Cd1 N1 C1 -64.9(4) . . . 2_654 ?
N2 Cd1 N1 C1 50.9(3) 4 . . 2_654 ?
N1 Cd1 N1 C1 -178.5(4) 4 . . 2_654 ?
N2 Cd1 N1 C4 147.9(3) . . . . ?
N2 Cd1 N1 C4 -96.2(3) 4 . . . ?
N1 Cd1 N1 C4 34.4(3) 4 . . . ?
C1 N1 C4 C5 0.4(5) 2_654 . . 2_654 ?
Cd1 N1 C4 C5 153.0(3) . . . 2_654 ?
C5 N2 C1 N1 -0.1(5) . . . 3_665 ?
Cd1 N2 C1 N1 -178.3(3) . . . 3_665 ?
C5 N2 C1 C2 177.5(4) . . . . ?
Cd1 N2 C1 C2 -0.8(6) . . . . ?
N2 C1 C2 C3 -106.1(5) . . . . ?
N1 C1 C2 C3 71.2(6) 3_665 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        67.21
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.589
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.215
####################################################################### 
# 
# 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_300
_audit_block_doi                 10.5517/ccdc.csd.cc1ny9lh
_database_code_depnum_ccdc_archive 'CCDC 1547507'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H7 Cd0.50 N2'
_chemical_formula_weight         151.33

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'
Cd Cd 0.1185 4.6533 '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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P3(2)21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   8.72860(10)
_cell_length_b                   8.72860(10)
_cell_length_c                   13.6174(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     898.49(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    3478
_cell_measurement_theta_min      3.2427
_cell_measurement_theta_max      67.2356

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             450
_exptl_absorpt_coefficient_mu    14.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            4982
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.85
_diffrn_reflns_theta_max         67.34
_reflns_number_total             1079
_reflns_number_gt                1071
_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)+(0.0559P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.020(17)
_refine_ls_number_reflns         1079
_refine_ls_number_parameters     70
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0782
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.194
_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 0.53522(4) 0.53522(4) 0.5000 0.01936(17) Uani 1 2 d SD . .
N2 N 0.4253(5) 0.3366(4) 0.3826(2) 0.0281(8) Uani 1 1 d D . .
N1 N 0.5996(5) 0.7758(3) 0.4161(3) 0.0241(8) Uani 1 1 d D . .
C5 C 0.2492(6) 0.2206(7) 0.3664(4) 0.0338(12) Uani 1 1 d . . .
H5 H 0.1560 0.2110 0.4042 0.041 Uiso 1 1 calc R . .
C4 C 0.7659(6) 0.8884(7) 0.3807(4) 0.0293(10) Uani 1 1 d . . .
H4 H 0.8713 0.9049 0.4073 0.035 Uiso 1 1 calc R . .
C1 C 0.5113(6) 0.3052(6) 0.3113(3) 0.0249(9) Uani 1 1 d . . .
C2 C 0.7073(7) 0.4063(9) 0.2981(4) 0.0464(14) Uani 1 1 d . . .
H2A H 0.7614 0.4661 0.3591 0.056 Uiso 1 1 calc R . .
H2B H 0.7479 0.3234 0.2846 0.056 Uiso 1 1 calc R . .
C3 C 0.7690(12) 0.5394(13) 0.2180(6) 0.096(4) Uani 1 1 d . . .
H3A H 0.7129 0.4825 0.1575 0.144 Uiso 1 1 calc R . .
H3B H 0.8950 0.5933 0.2111 0.144 Uiso 1 1 calc R . .
H3C H 0.7391 0.6286 0.2335 0.144 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 0.02084(19) 0.02084(19) 0.0128(2) 0.00021(7) -0.00021(7) 0.00772(17)
N2 0.026(2) 0.0295(18) 0.0244(19) -0.0090(14) -0.0017(15) 0.0109(17)
N1 0.0209(17) 0.0244(18) 0.0226(18) 0.0079(15) -0.0012(14) 0.0079(14)
C5 0.019(2) 0.042(3) 0.033(2) -0.016(2) -0.0016(19) 0.010(2)
C4 0.016(2) 0.034(3) 0.031(2) 0.0111(19) -0.0015(17) 0.0081(18)
C1 0.022(2) 0.026(3) 0.023(2) -0.0015(18) 0.0004(18) 0.009(2)
C2 0.025(3) 0.051(3) 0.052(3) -0.014(3) 0.004(2) 0.010(3)
C3 0.067(5) 0.094(6) 0.059(5) 0.003(5) 0.022(4) -0.010(5)

_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 N2 2.1958(18) 6_556 ?
Cd1 N2 2.1958(18) . ?
Cd1 N1 2.2026(18) . ?
Cd1 N1 2.2026(18) 6_556 ?
N2 C1 1.336(6) . ?
N2 C5 1.371(6) . ?
N1 C1 1.341(5) 5_665 ?
N1 C4 1.371(5) . ?
C5 C4 1.356(6) 5_655 ?
C4 C5 1.356(6) 5_665 ?
C1 N1 1.341(5) 5_655 ?
C1 C2 1.493(7) . ?
C2 C3 1.484(11) . ?

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
N2 Cd1 N2 104.3(2) 6_556 . ?
N2 Cd1 N1 124.30(16) 6_556 . ?
N2 Cd1 N1 100.23(14) . . ?
N2 Cd1 N1 100.23(14) 6_556 6_556 ?
N2 Cd1 N1 124.30(16) . 6_556 ?
N1 Cd1 N1 105.66(19) . 6_556 ?
C1 N2 C5 105.7(3) . . ?
C1 N2 Cd1 128.5(3) . . ?
C5 N2 Cd1 125.8(3) . . ?
C1 N1 C4 105.5(3) 5_665 . ?
C1 N1 Cd1 125.2(3) 5_665 . ?
C4 N1 Cd1 122.6(3) . . ?
C4 C5 N2 108.4(4) 5_655 . ?
C5 C4 N1 108.4(4) 5_665 . ?
N2 C1 N1 112.1(4) . 5_655 ?
N2 C1 C2 124.2(4) . . ?
N1 C1 C2 123.7(4) 5_655 . ?
C3 C2 C1 114.3(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd1 N2 C1 -154.9(5) 6_556 . . . ?
N1 Cd1 N2 C1 75.5(4) . . . . ?
N1 Cd1 N2 C1 -41.6(5) 6_556 . . . ?
N2 Cd1 N2 C5 27.0(4) 6_556 . . . ?
N1 Cd1 N2 C5 -102.6(4) . . . . ?
N1 Cd1 N2 C5 140.3(4) 6_556 . . . ?
N2 Cd1 N1 C1 -65.2(4) 6_556 . . 5_665 ?
N2 Cd1 N1 C1 50.1(4) . . . 5_665 ?
N1 Cd1 N1 C1 -179.7(4) 6_556 . . 5_665 ?
N2 Cd1 N1 C4 147.6(3) 6_556 . . . ?
N2 Cd1 N1 C4 -97.1(4) . . . . ?
N1 Cd1 N1 C4 33.1(3) 6_556 . . . ?
C1 N2 C5 C4 0.1(6) . . . 5_655 ?
Cd1 N2 C5 C4 178.5(3) . . . 5_655 ?
C1 N1 C4 C5 0.3(6) 5_665 . . 5_665 ?
Cd1 N1 C4 C5 153.0(4) . . . 5_665 ?
C5 N2 C1 N1 0.1(5) . . . 5_655 ?
Cd1 N2 C1 N1 -178.3(3) . . . 5_655 ?
C5 N2 C1 C2 177.8(5) . . . . ?
Cd1 N2 C1 C2 -0.6(7) . . . . ?
N2 C1 C2 C3 -102.5(7) . . . . ?
N1 C1 C2 C3 74.9(8) 5_655 . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        67.34
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.375
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.205
####################################################################### 
# 
# 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_250
_audit_block_doi                 10.5517/ccdc.csd.cc1ny9kg
_database_code_depnum_ccdc_archive 'CCDC 1547506'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H7 Cd0.50 N2'
_chemical_formula_weight         151.33

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'
Cd Cd 0.1185 4.6533 '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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P3(2)21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   8.69480(10)
_cell_length_b                   8.69480(10)
_cell_length_c                   13.6675(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     894.83(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    3742
_cell_measurement_theta_min      3.2308
_cell_measurement_theta_max      67.0231

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             450
_exptl_absorpt_coefficient_mu    14.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39170
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            5031
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.88
_diffrn_reflns_theta_max         67.13
_reflns_number_total             1073
_reflns_number_gt                1068
_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)+(0.0651P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(17)
_refine_ls_number_reflns         1073
_refine_ls_number_parameters     70
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.201
_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 -0.53447(4) -0.53447(4) -0.5000 0.01070(18) Uani 1 2 d SD . .
N2 N -0.4248(5) -0.3355(4) -0.6171(2) 0.0185(8) Uani 1 1 d D . .
N1 N -0.5998(5) -0.7756(5) -0.5841(3) 0.0156(8) Uani 1 1 d . . .
C5 C -0.2485(6) -0.2192(7) -0.6331(4) 0.0231(12) Uani 1 1 d . . .
H5 H -0.1551 -0.2090 -0.5952 0.028 Uiso 1 1 calc R . .
C1 C -0.5115(6) -0.3053(6) -0.6887(3) 0.0160(9) Uani 1 1 d . . .
C2 C -0.7084(7) -0.4076(8) -0.7021(4) 0.0325(13) Uani 1 1 d . . .
H2A H -0.7627 -0.4691 -0.6415 0.039 Uiso 1 1 calc R . .
H2B H -0.7499 -0.3247 -0.7147 0.039 Uiso 1 1 calc R . .
C4 C -0.2330(6) -0.1211(7) -0.7139(4) 0.0198(10) Uani 1 1 d . . .
H4 H -0.1273 -0.0322 -0.7405 0.024 Uiso 1 1 calc R . .
C3 C -0.7695(11) -0.5397(12) -0.7829(6) 0.070(3) Uani 1 1 d . . .
H3A H -0.7138 -0.4809 -0.8429 0.105 Uiso 1 1 calc R . .
H3B H -0.8960 -0.5950 -0.7895 0.105 Uiso 1 1 calc R . .
H3C H -0.7379 -0.6285 -0.7685 0.105 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 0.0121(2) 0.0121(2) 0.0048(3) -0.00005(7) 0.00005(7) 0.00379(17)
N2 0.017(2) 0.0211(18) 0.015(2) 0.0063(15) 0.0001(15) 0.0074(16)
N1 0.0143(18) 0.0169(19) 0.0114(18) -0.0046(15) 0.0010(14) 0.0047(14)
C5 0.009(2) 0.033(3) 0.022(2) 0.013(2) 0.0005(18) 0.007(2)
C1 0.013(2) 0.016(3) 0.015(2) 0.0010(18) 0.0006(18) 0.004(2)
C2 0.017(3) 0.034(3) 0.038(3) 0.012(3) -0.003(2) 0.007(2)
C4 0.009(2) 0.024(2) 0.022(2) 0.0103(19) 0.0024(17) 0.0046(18)
C3 0.051(5) 0.064(5) 0.042(4) -0.004(4) -0.018(3) -0.011(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 N2 2.1943(18) . ?
Cd1 N2 2.1943(18) 6_554 ?
Cd1 N1 2.202(4) 6_554 ?
Cd1 N1 2.202(4) . ?
N2 C1 1.339(6) . ?
N2 C5 1.367(6) . ?
N1 C1 1.341(6) 5_443 ?
N1 C4 1.371(6) 5_443 ?
C5 C4 1.360(7) . ?
C1 N1 1.341(6) 5_453 ?
C1 C2 1.495(7) . ?
C2 C3 1.487(10) . ?
C4 N1 1.371(6) 5_453 ?

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
N2 Cd1 N2 104.6(2) . 6_554 ?
N2 Cd1 N1 124.52(16) . 6_554 ?
N2 Cd1 N1 99.97(15) 6_554 6_554 ?
N2 Cd1 N1 99.97(15) . . ?
N2 Cd1 N1 124.52(16) 6_554 . ?
N1 Cd1 N1 105.5(2) 6_554 . ?
C1 N2 C5 105.7(3) . . ?
C1 N2 Cd1 128.5(3) . . ?
C5 N2 Cd1 125.7(3) . . ?
C1 N1 C4 105.6(4) 5_443 5_443 ?
C1 N1 Cd1 125.2(3) 5_443 . ?
C4 N1 Cd1 122.7(3) 5_443 . ?
C4 C5 N2 108.4(4) . . ?
N2 C1 N1 112.0(4) . 5_453 ?
N2 C1 C2 124.2(4) . . ?
N1 C1 C2 123.8(4) 5_453 . ?
C3 C2 C1 114.2(6) . . ?
C5 C4 N1 108.2(4) . 5_453 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd1 N2 C1 -155.6(5) 6_554 . . . ?
N1 Cd1 N2 C1 -42.3(5) 6_554 . . . ?
N1 Cd1 N2 C1 74.5(4) . . . . ?
N2 Cd1 N2 C5 26.8(4) 6_554 . . . ?
N1 Cd1 N2 C5 140.2(4) 6_554 . . . ?
N1 Cd1 N2 C5 -103.0(4) . . . . ?
N2 Cd1 N1 C1 50.6(4) . . . 5_443 ?
N2 Cd1 N1 C1 -65.0(4) 6_554 . . 5_443 ?
N1 Cd1 N1 C1 -179.2(4) 6_554 . . 5_443 ?
N2 Cd1 N1 C4 -96.9(4) . . . 5_443 ?
N2 Cd1 N1 C4 147.5(4) 6_554 . . 5_443 ?
N1 Cd1 N1 C4 33.4(3) 6_554 . . 5_443 ?
C1 N2 C5 C4 0.2(6) . . . . ?
Cd1 N2 C5 C4 178.2(4) . . . . ?
C5 N2 C1 N1 -0.2(6) . . . 5_453 ?
Cd1 N2 C1 N1 -178.2(3) . . . 5_453 ?
C5 N2 C1 C2 177.8(5) . . . . ?
Cd1 N2 C1 C2 -0.1(7) . . . . ?
N2 C1 C2 C3 -103.8(7) . . . . ?
N1 C1 C2 C3 74.1(8) 5_453 . . . ?
N2 C5 C4 N1 -0.1(6) . . . 5_453 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.13
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.446
_refine_diff_density_min         -2.147
_refine_diff_density_rms         0.244
