# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_compd_2
_database_code_depnum_ccdc_archive 'CCDC 1998714'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H17 N5 O12 Zn'
_chemical_formula_weight         392.62

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.0956(5)
_cell_length_b                   7.2718(5)
_cell_length_c                   7.8386(5)
_cell_angle_alpha                64.685(3)
_cell_angle_beta                 84.284(3)
_cell_angle_gamma                86.291(3)
_cell_volume                     363.69(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2514
_cell_measurement_theta_min      2.884
_cell_measurement_theta_max      25.769

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_F_000             202
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            2514
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.884
_diffrn_reflns_theta_max         25.769
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             1346
_reflns_number_gt                1291
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.1143P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1346
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1491
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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
Zn1 Zn 0.0000 0.0000 0.5000 0.0259(3) Uani 1 2 d S . P . .
O1W O 0.2493(4) 0.0521(4) 0.3316(4) 0.0362(6) Uani 1 1 d . . . . .
H1W H 0.2451 0.1378 0.2165 0.054 Uiso 1 1 d R U . . .
H2W H 0.3292 0.0925 0.3814 0.054 Uiso 1 1 d R U . . .
O2W O -0.1561(4) 0.1152(4) 0.2560(4) 0.0350(6) Uani 1 1 d . . . . .
H3W H -0.2254 0.1877 0.2994 0.053 Uiso 1 1 d R U . . .
H4W H -0.1881 0.0415 0.2041 0.053 Uiso 1 1 d R U . . .
O3W O -0.4768(4) 0.2867(5) 0.3455(4) 0.0400(7) Uani 1 1 d . . . . .
H5W H -0.5096 0.2846 0.4536 0.060 Uiso 1 1 d R U . . .
H6W H -0.5263 0.3951 0.2657 0.060 Uiso 1 1 d R U . . .
O3 O 0.2569(5) 0.0845(6) 0.9625(5) 0.0567(9) Uani 1 1 d . . . . .
N1 N -0.0102(4) 0.3133(5) 0.4891(5) 0.0298(7) Uani 1 1 d . . . . .
N2 N 0.3665(6) 0.2274(6) 0.8665(5) 0.0434(9) Uani 1 1 d . . . . .
C1 C 0.0478(5) 0.4826(6) 0.3359(6) 0.0321(8) Uani 1 1 d . . . . .
H1 H 0.0809 0.4766 0.2205 0.038 Uiso 0.5 1 d R U P A 1
O2 O 0.4363(7) 0.3201(6) 0.9445(6) 0.0747(12) Uani 1 1 d . . . . .
C2 C -0.0569(6) 0.3335(6) 0.6497(6) 0.0330(8) Uani 1 1 d . . . . .
H2 H -0.0974 0.2194 0.7570 0.040 Uiso 1 1 calc R U . . .
O1 O 0.3953(7) 0.2771(7) 0.6973(5) 0.0761(13) Uani 1 1 d . . . . .
N3 N 0.0791(12) 0.4860(11) 0.1598(10) 0.0435(18) Uani 0.5 1 d . . P B 2
H3A H 0.0621 0.3785 0.1439 0.052 Uiso 0.5 1 calc R U P B 2
H3B H 0.1160 0.5957 0.0647 0.052 Uiso 0.5 1 calc R U P B 2


_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
Zn1 O1W 2.052(3) . ?
Zn1 O1W 2.052(3) 2_556 ?
Zn1 O2W 2.126(3) 2_556 ?
Zn1 O2W 2.126(3) . ?
Zn1 N1 2.240(3) 2_556 ?
Zn1 N1 2.240(3) . ?
O3 N2 1.253(5) . ?
N1 C2 1.335(5) . ?
N1 C1 1.353(5) . ?
N2 O1 1.216(5) . ?
N2 O2 1.237(5) . ?
C1 N3 1.366(8) . ?
C1 C2 1.396(5) 2_566 ?
C2 C1 1.396(5) 2_566 ?

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
O1W Zn1 O1W 180.0 . 2_556 ?
O1W Zn1 O2W 89.69(11) . 2_556 ?
O1W Zn1 O2W 90.31(11) 2_556 2_556 ?
O1W Zn1 O2W 90.31(11) . . ?
O1W Zn1 O2W 89.69(11) 2_556 . ?
O2W Zn1 O2W 180.0 2_556 . ?
O1W Zn1 N1 87.53(11) . 2_556 ?
O1W Zn1 N1 92.47(11) 2_556 2_556 ?
O2W Zn1 N1 88.63(11) 2_556 2_556 ?
O2W Zn1 N1 91.37(11) . 2_556 ?
O1W Zn1 N1 92.47(11) . . ?
O1W Zn1 N1 87.53(11) 2_556 . ?
O2W Zn1 N1 91.37(11) 2_556 . ?
O2W Zn1 N1 88.63(11) . . ?
N1 Zn1 N1 180.0 2_556 . ?
C2 N1 C1 116.7(3) . . ?
C2 N1 Zn1 118.2(3) . . ?
C1 N1 Zn1 124.6(2) . . ?
O1 N2 O2 121.5(4) . . ?
O1 N2 O3 119.1(4) . . ?
O2 N2 O3 119.3(4) . . ?
N1 C1 N3 121.9(4) . . ?
N1 C1 C2 120.1(3) . 2_566 ?
N3 C1 C2 117.6(4) . 2_566 ?
N1 C2 C1 123.2(4) . 2_566 ?

_refine_diff_density_max         1.042
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.143

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compd_1
_database_code_depnum_ccdc_archive 'CCDC 1998716'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H11 Cd N5 O9'
_chemical_formula_weight         385.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.451(4)
_cell_length_b                   7.883(3)
_cell_length_c                   11.510(6)
_cell_angle_alpha                88.788(11)
_cell_angle_beta                 89.634(13)
_cell_angle_gamma                63.936(18)
_cell_volume                     607.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2797
_cell_measurement_theta_min      1.769
_cell_measurement_theta_max      24.965

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_F_000             380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            2797
_diffrn_reflns_av_unetI/netI     0.1248
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.769
_diffrn_reflns_theta_max         24.965
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             2034
_reflns_number_gt                1476
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0999P)²+0.8582P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2034
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1397
_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_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
Cd1 Cd 0.49686(6) 0.51594(7) 0.82143(6) 0.0304(3) Uani 1 1 d . . . . .
O3W O 0.2089(9) 0.6521(8) 1.4810(7) 0.0480(19) Uani 1 1 d . . . . .
H5W H 0.0925 0.6576 1.4794 0.072 Uiso 1 1 d R U . . .
H6W H 0.2645 0.5377 1.5050 0.072 Uiso 1 1 d R U . . .
O1W O 0.4491(10) 0.6787(9) 0.6502(7) 0.0470(19) Uani 1 1 d . . . . .
H1W H 0.3307 0.6901 0.6458 0.070 Uiso 1 1 d R U . . .
H2W H 0.4456 0.7844 0.6297 0.070 Uiso 1 1 d R U . . .
O1 O 0.4237(10) 0.6826(7) 1.0047(7) 0.0461(19) Uani 1 1 d . . . . .
O2 O 0.3473(10) 0.8962(9) 0.8720(8) 0.0492(19) Uani 1 1 d . . . . .
O2W O 0.6385(9) 0.2508(8) 0.7085(7) 0.0406(17) Uani 1 1 d . . . . .
H3W H 0.6912 0.2741 0.6483 0.061 Uiso 1 1 d R U . . .
H4W H 0.5609 0.2025 0.6901 0.061 Uiso 1 1 d R U . . .
N2 N 0.8096(9) 0.5190(9) 0.8272(7) 0.0298(18) Uani 1 1 d . . . . .
O6 O 0.7748(14) -0.3088(10) 1.4326(11) 0.087(3) Uani 1 1 d . . . . .
O4 O 0.5609(10) -0.0426(9) 1.3635(8) 0.054(2) Uani 1 1 d . . . . .
O5 O 0.8250(11) -0.0644(9) 1.4509(11) 0.086(4) Uani 1 1 d . . . . .
N4 N 0.3564(10) 0.8582(9) 0.9780(8) 0.035(2) Uani 1 1 d . . . . .
O3 O 0.3113(16) 0.9724(10) 1.0529(8) 0.081(3) Uani 1 1 d . . . . .
C2 C 0.8229(11) 0.6748(11) 0.7977(9) 0.033(2) Uani 1 1 d . . . . .
H2 H 0.7067 0.7824 0.7790 0.040 Uiso 1 1 calc R U . . .
C3 C 0.9779(11) 0.3669(11) 0.8564(10) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.9728 0.2550 0.8788 0.044 Uiso 1 1 calc R U . . .
N5 N 0.7234(13) -0.1406(11) 1.4179(10) 0.053(3) Uani 1 1 d . . . . .
N1 N 0.1772(9) 0.5349(9) 0.8220(7) 0.0316(18) Uani 1 1 d . . . . .
C1 C 1.0079(11) 0.6848(10) 0.7934(9) 0.030(2) Uani 1 1 d . . . . .
C4 C 1.1595(11) 0.3752(10) 0.8535(9) 0.034(2) Uani 1 1 d . . . . .
H4 H 1.2742 0.2672 0.8739 0.041 Uiso 1 1 calc R U . . .
N3 N 1.0113(11) 0.8470(10) 0.7571(10) 0.057(3) Uani 1 1 d . . . . .
H3A H 1.1230 0.8541 0.7524 0.069 Uiso 1 1 calc R U . . .
H3B H 0.9017 0.9435 0.7387 0.069 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
Cd1 O1W 2.271(13) . ?
Cd1 O2W 2.308(10) . ?
Cd1 N1 2.322(14) . ?
Cd1 N2 2.344(13) . ?
Cd1 O1 2.424(12) 2_667 ?
Cd1 O1 2.439(12) . ?
O3W H5W 0.8502 . ?
O3W H6W 0.8502 . ?
O1W H1W 0.8483 . ?
O1W H2W 0.8496 . ?
O1 N4 1.278(11) . ?
O1 Cd1 2.424(12) 2_667 ?
O2 N4 1.246(13) . ?
O2W H3W 0.8502 . ?
O2W H4W 0.8499 . ?
N2 C2 1.311(12) . ?
N2 C3 1.338(11) . ?
O6 N5 1.215(12) . ?
O4 N5 1.274(13) . ?
O5 N5 1.222(11) . ?
N4 O3 1.196(11) . ?
C2 C1 1.417(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(13) . ?
C3 H3 0.9300 . ?
N1 C1 1.332(11) 1_455 ?
N1 C4 1.363(12) 1_455 ?
C1 N1 1.332(11) 1_655 ?
C1 N3 1.347(13) . ?
C4 N1 1.363(12) 1_655 ?
C4 H4 0.9300 . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W Cd1 O2W 84.9(4) . . ?
O1W Cd1 N1 93.4(3) . . ?
O2W Cd1 N1 96.0(3) . . ?
O1W Cd1 N2 86.2(3) . . ?
O2W Cd1 N2 88.2(3) . . ?
N1 Cd1 N2 175.7(2) . . ?
O1W Cd1 O1 174.3(2) . 2_667 ?
O2W Cd1 O1 90.1(4) . 2_667 ?
N1 Cd1 O1 89.8(3) . 2_667 ?
N2 Cd1 O1 90.9(3) . 2_667 ?
O1W Cd1 O1 120.2(4) . . ?
O2W Cd1 O1 154.1(3) . . ?
N1 Cd1 O1 89.3(3) . . ?
N2 Cd1 O1 87.2(3) . . ?
O1 Cd1 O1 64.5(4) 2_667 . ?
H5W O3W H6W 94.2 . . ?
Cd1 O1W H1W 90.7 . . ?
Cd1 O1W H2W 134.7 . . ?
H1W O1W H2W 107.3 . . ?
N4 O1 Cd1 138.2(6) . 2_667 ?
N4 O1 Cd1 106.2(7) . . ?
Cd1 O1 Cd1 115.5(4) 2_667 . ?
Cd1 O2W H3W 110.1 . . ?
Cd1 O2W H4W 115.3 . . ?
H3W O2W H4W 110.7 . . ?
C2 N2 C3 117.9(7) . . ?
C2 N2 Cd1 119.1(5) . . ?
C3 N2 Cd1 123.0(6) . . ?
O3 N4 O2 124.7(9) . . ?
O3 N4 O1 120.0(10) . . ?
O2 N4 O1 115.4(7) . . ?
N2 C2 C1 122.3(7) . . ?
N2 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N2 C3 C4 120.4(8) . . ?
N2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
O6 N5 O5 122.1(10) . . ?
O6 N5 O4 118.6(9) . . ?
O5 N5 O4 119.3(9) . . ?
C1 N1 C4 116.0(7) 1_455 1_455 ?
C1 N1 Cd1 127.1(6) 1_455 . ?
C4 N1 Cd1 116.9(5) 1_455 . ?
N1 C1 N3 120.3(8) 1_655 . ?
N1 C1 C2 120.7(8) 1_655 . ?
N3 C1 C2 119.0(7) . . ?
N1 C4 C3 122.7(7) 1_655 . ?
N1 C4 H4 118.6 1_655 . ?
C3 C4 H4 118.6 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?

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
Cd1 O1 N4 O3 -1.5(14) 2_667 . . . ?
Cd1 O1 N4 O3 -178.9(8) . . . . ?
Cd1 O1 N4 O2 177.1(6) 2_667 . . . ?
Cd1 O1 N4 O2 -0.3(8) . . . . ?
C3 N2 C2 C1 1.5(14) . . . . ?
Cd1 N2 C2 C1 -176.7(7) . . . . ?
C2 N2 C3 C4 -0.9(15) . . . . ?
Cd1 N2 C3 C4 177.3(7) . . . . ?
N2 C2 C1 N1 -1.5(15) . . . 1_655 ?
N2 C2 C1 N3 176.9(10) . . . . ?
N2 C3 C4 N1 0.3(15) . . . 1_655 ?

_refine_diff_density_max         2.083
_refine_diff_density_min         -1.902
_refine_diff_density_rms         0.237

_shelxl_version_number           2014-3

