# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_Compound_1_NH2
_database_code_depnum_ccdc_archive 'CCDC 1938826'
loop_
_audit_author_name
_audit_author_address
'Jaursup Bonmak'
;Department of Chemistry, Faculty of Science, Khon Kaen University
Thailand
;
_audit_update_record             
;
2019-07-06 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        1-NH2
_chemical_name_common            
Poly{(mu-4,4'-azobipyridine-mu3-2-amino-1,4-benzenedicarboxylato)Cd(II)}
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H13 Cd N5 O4'
_chemical_formula_sum            'C18 H13 Cd N5 O4'
_chemical_formula_weight         475.73

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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.7017(6)
_cell_length_b                   20.9274(8)
_cell_length_c                   14.7410(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4226.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.974
_cell_measurement_theta_max      26.395

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.064
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100 '
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2258
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.764
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2258
_reflns_number_gt                1753
_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-2014/7 (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)+(0.1268P)²+8.9562P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2258
_refine_ls_number_parameters     157
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.5000 0.43609(2) 0.39982(3) 0.0248(2) Uani 1 2 d S T P . .
O1 O 0.5000 0.5213(2) 0.3077(4) 0.0446(12) Uani 1 2 d S TU P . .
O2 O 0.5000 0.5665(2) 0.4424(4) 0.0460(13) Uani 1 2 d S TU P . .
O3 O 0.5000 0.8689(2) 0.2340(4) 0.0551(15) Uani 1 2 d S TU P . .
O4 O 0.5000 0.8249(3) 0.1011(3) 0.0493(14) Uani 1 2 d S TU P . .
N1 N 0.6703(4) 0.4383(2) 0.4117(3) 0.0456(12) Uani 1 1 d . U . . .
N2 N 0.9746(6) 0.4133(5) 0.4374(7) 0.051(2) Uani 0.5 1 d . U P . .
N3 N 0.9774(7) 0.4560(6) 0.4011(6) 0.051(2) Uani 0.5 1 d . U P . .
N4 N 0.5000 0.6984(5) 0.0845(5) 0.089(3) Uani 1 2 d S TU P . .
H4A H 0.5000 0.6625 0.0562 0.106 Uiso 1 2 calc R U P . .
H4B H 0.5000 0.7337 0.0545 0.106 Uiso 1 2 calc R U P . .
C1 C 0.7162(5) 0.3948(4) 0.4581(7) 0.087(2) Uani 1 1 d . U . . .
H1 H 0.6806 0.3648 0.4907 0.105 Uiso 1 1 calc R U . . .
C2 C 0.8203(5) 0.3923(4) 0.4599(6) 0.097(2) Uani 1 1 d D U . . .
H2 H 0.8514 0.3601 0.4925 0.116 Uiso 1 1 calc R U . . .
C3 C 0.8740(5) 0.4358(3) 0.4152(5) 0.0715(17) Uani 1 1 d D U . . .
C4 C 0.8248(5) 0.4805(5) 0.3687(6) 0.097(2) Uani 1 1 d . U . . .
H4 H 0.8586 0.5118 0.3370 0.116 Uiso 1 1 calc R U . . .
C5 C 0.7228(5) 0.4799(4) 0.3680(6) 0.084(2) Uani 1 1 d . U . . .
H5 H 0.6907 0.5111 0.3344 0.101 Uiso 1 1 calc R U . . .
C6 C 0.5000 0.5711(3) 0.3581(5) 0.0317(14) Uani 1 2 d S TU P . .
C7 C 0.5000 0.6350(3) 0.3133(4) 0.0286(12) Uani 1 2 d S TU P . .
C8 C 0.5000 0.6902(3) 0.3670(5) 0.0380(14) Uani 1 2 d S TU P . .
H8 H 0.5000 0.6875 0.4300 0.046 Uiso 1 2 calc R U P . .
C9 C 0.5000 0.7495(3) 0.3232(5) 0.0367(14) Uani 1 2 d S TU P . .
H9 H 0.5000 0.7864 0.3583 0.044 Uiso 1 2 calc R U P . .
C10 C 0.5000 0.7554(3) 0.2288(5) 0.0320(13) Uani 1 2 d S TU P . .
C11 C 0.5000 0.6994(3) 0.1767(5) 0.0347(13) Uani 1 2 d S TU P . .
C12 C 0.5000 0.6402(3) 0.2189(4) 0.0298(13) Uani 1 2 d S TU P . .
H12 H 0.5000 0.6033 0.1837 0.036 Uiso 1 2 calc R U P . .
C13 C 0.5000 0.8213(3) 0.1866(5) 0.0351(14) Uani 1 2 d S TU P . .


_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 O1 2.242(5) . ?
Cd1 O2 2.326(6) 9_666 ?
Cd1 O4 2.327(5) 10_556 ?
Cd1 N1 2.340(5) 12_655 ?
Cd1 N1 2.340(5) . ?
Cd1 O3 2.423(5) 10_556 ?
Cd1 C13 2.718(6) 10_556 ?
O1 C6 1.280(9) . ?
O2 C6 1.247(11) . ?
O2 Cd1 2.326(6) 9_666 ?
O3 C13 1.216(8) . ?
O3 Cd1 2.423(5) 10_566 ?
O4 C13 1.263(8) . ?
O4 Cd1 2.327(5) 10_566 ?
N1 C1 1.302(8) . ?
N1 C5 1.301(9) . ?
N2 N2 0.695(17) 12_755 ?
N2 N3 1.041(14) . ?
N2 N3 1.231(14) 12_755 ?
N2 C3 1.493(11) . ?
N3 N3 0.619(19) 12_755 ?
N3 N2 1.231(14) 12_755 ?
N3 C3 1.493(12) . ?
N4 C11 1.360(9) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C1 C2 1.427(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.344(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.340(11) . ?
C4 C5 1.397(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.491(9) . ?
C7 C8 1.400(10) . ?
C7 C12 1.396(9) . ?
C8 C9 1.400(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(10) . ?
C10 C13 1.514(8) . ?
C11 C12 1.387(9) . ?
C12 H12 0.9300 . ?
C13 Cd1 2.718(6) 10_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
O1 Cd1 O2 128.61(18) . 9_666 ?
O1 Cd1 O4 142.39(18) . 10_556 ?
O2 Cd1 O4 89.00(16) 9_666 10_556 ?
O1 Cd1 N1 91.69(11) . 12_655 ?
O2 Cd1 N1 85.73(11) 9_666 12_655 ?
O4 Cd1 N1 91.17(10) 10_556 12_655 ?
O1 Cd1 N1 91.69(11) . . ?
O2 Cd1 N1 85.73(11) 9_666 . ?
O4 Cd1 N1 91.17(10) 10_556 . ?
N1 Cd1 N1 171.1(2) 12_655 . ?
O1 Cd1 O3 88.19(18) . 10_556 ?
O2 Cd1 O3 143.20(17) 9_666 10_556 ?
O4 Cd1 O3 54.20(17) 10_556 10_556 ?
N1 Cd1 O3 94.16(11) 12_655 10_556 ?
N1 Cd1 O3 94.16(11) . 10_556 ?
O1 Cd1 C13 114.8(2) . 10_556 ?
O2 Cd1 C13 116.62(19) 9_666 10_556 ?
O4 Cd1 C13 27.63(18) 10_556 10_556 ?
N1 Cd1 C13 93.02(10) 12_655 10_556 ?
N1 Cd1 C13 93.02(10) . 10_556 ?
O3 Cd1 C13 26.58(18) 10_556 10_556 ?
C6 O1 Cd1 107.2(5) . . ?
C6 O2 Cd1 176.9(4) . 9_666 ?
C13 O3 Cd1 90.4(4) . 10_566 ?
C13 O4 Cd1 93.7(4) . 10_566 ?
C1 N1 C5 117.4(6) . . ?
C1 N1 Cd1 120.5(4) . . ?
C5 N1 Cd1 121.9(4) . . ?
N2 N2 N3 87.9(7) 12_755 . ?
N2 N2 N3 57.7(6) 12_755 12_755 ?
N3 N2 N3 30.2(10) . 12_755 ?
N2 N2 C3 157.4(5) 12_755 . ?
N3 N2 C3 69.6(8) . . ?
N3 N2 C3 99.7(9) 12_755 . ?
N3 N3 N2 92.1(7) 12_755 . ?
N3 N3 N2 57.7(6) 12_755 12_755 ?
N2 N3 N2 34.4(9) . 12_755 ?
N3 N3 C3 161.6(5) 12_755 . ?
N2 N3 C3 69.6(8) . . ?
N2 N3 C3 104.0(9) 12_755 . ?
C11 N4 H4A 120.0 . . ?
C11 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
N1 C1 C2 121.3(7) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 120.8(7) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 116.6(7) . . ?
C2 C3 N3 141.2(8) . . ?
C4 C3 N3 102.1(7) . . ?
C2 C3 N2 100.6(7) . . ?
C4 C3 N2 142.8(8) . . ?
N3 C3 N2 40.8(6) . . ?
C3 C4 C5 120.1(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 123.7(8) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
O1 C6 O2 121.0(6) . . ?
O1 C6 C7 118.2(7) . . ?
O2 C6 C7 120.7(6) . . ?
C8 C7 C12 120.0(6) . . ?
C8 C7 C6 119.3(6) . . ?
C12 C7 C6 120.8(6) . . ?
C9 C8 C7 118.0(7) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C8 C9 C10 122.6(6) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C11 C10 C9 118.2(6) . . ?
C11 C10 C13 122.5(6) . . ?
C9 C10 C13 119.4(6) . . ?
N4 C11 C12 115.7(7) . . ?
N4 C11 C10 124.2(7) . . ?
C12 C11 C10 120.1(6) . . ?
C11 C12 C7 121.1(6) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
O3 C13 O4 121.7(6) . . ?
O3 C13 C10 120.6(6) . . ?
O4 C13 C10 117.7(6) . . ?
O3 C13 Cd1 63.0(4) . 10_566 ?
O4 C13 Cd1 58.7(3) . 10_566 ?
C10 C13 Cd1 176.3(5) . 10_566 ?

_refine_diff_density_max         1.916
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.125



####################################################################### 
# 
# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1938827'
loop_
_audit_author_name
_audit_author_address
'Jaursup Boonmak'
;Department of Chemistry, Faculty of Science, Khon Kaen University
Thailand
;
_audit_update_record             
;
2019-07-06 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        1
_chemical_name_common            
Poly{(mu-4,4'-azobipyridine-mu3-2-amino-1,4-benzenedicarboxylato)Cd(II)}
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Cd N4 O4'
_chemical_formula_sum            'C18 H12 Cd N4 O4'
_chemical_formula_weight         460.72

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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.6401(5)
_cell_length_b                   20.7509(7)
_cell_length_c                   14.4681(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4095.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.816
_cell_measurement_theta_max      30.205

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   0.5340
_exptl_transmission_factor_max   0.7367
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.095
_shelx_estimated_absorpt_T_min   0.735
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100 '
_diffrn_measurement_method       '\fandω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2538
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.816
_diffrn_reflns_theta_max         27.873
_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 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2538
_reflns_number_gt                2173
_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-2014/7 (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)+(0.0831P)²+33.5560P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2538
_refine_ls_number_parameters     151
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_restrained_S_all      0.850
_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
Cd1 Cd 0.5000 0.43495(2) 0.40413(2) 0.01333(13) Uani 1 2 d S T P . .
O1 O 0.5000 0.55887(15) 0.4339(3) 0.0221(7) Uani 1 2 d S TU P . .
O2 O 0.5000 0.51571(15) 0.2952(2) 0.0269(7) Uani 1 2 d S TU P . .
O3 O 0.5000 0.81978(16) 0.0872(2) 0.0247(7) Uani 1 2 d S TU P . .
O4 O 0.5000 0.86486(15) 0.2248(2) 0.0279(8) Uani 1 2 d S TU P . .
N1 N 0.6695(3) 0.43574(16) 0.4175(2) 0.0330(8) Uani 1 1 d . U . . .
N2 N 0.9771(4) 0.4538(3) 0.4126(4) 0.0298(15) Uani 0.5 1 d . U P . .
N3 N 0.9763(4) 0.4050(3) 0.4392(4) 0.0331(15) Uani 0.5 1 d . U P . .
C1 C 0.5000 0.5643(2) 0.3473(3) 0.0185(8) Uani 1 2 d S TU P . .
C2 C 0.5000 0.6296(2) 0.3032(3) 0.0176(8) Uani 1 2 d S TU P . .
C3 C 0.5000 0.6855(2) 0.3573(3) 0.0192(8) Uani 1 2 d S TU P . .
H3 H 0.5000 0.6822 0.4228 0.023 Uiso 1 2 calc R U P . .
C4 C 0.5000 0.7460(2) 0.3154(3) 0.0182(8) Uani 1 2 d S TU P . .
H4 H 0.5000 0.7838 0.3523 0.022 Uiso 1 2 calc R U P . .
C5 C 0.5000 0.7508(2) 0.2195(3) 0.0166(8) Uani 1 2 d S TU P . .
C6 C 0.5000 0.6956(2) 0.1650(3) 0.0208(9) Uani 1 2 d S TU P . .
H6 H 0.5000 0.6993 0.0995 0.025 Uiso 1 2 calc R U P . .
C7 C 0.5000 0.6349(2) 0.2063(3) 0.0193(8) Uani 1 2 d S TU P . .
H7 H 0.5000 0.5972 0.1691 0.023 Uiso 1 2 calc R U P . .
C8 C 0.5000 0.8161(2) 0.1740(3) 0.0179(8) Uani 1 2 d S TU P . .
C9 C 0.7252(4) 0.4756(3) 0.3690(4) 0.0682(15) Uani 1 1 d . U . . .
H9 H 0.6937 0.5069 0.3314 0.082 Uiso 1 1 calc R U . . .
C10 C 0.8268(4) 0.4742(4) 0.3700(5) 0.0838(17) Uani 1 1 d . U . . .
H10 H 0.8632 0.5035 0.3331 0.101 Uiso 1 1 calc R U . . .
C11 C 0.8733(4) 0.4314(3) 0.4230(4) 0.0659(14) Uani 1 1 d . U . . .
C12 C 0.8195(4) 0.3891(4) 0.4730(5) 0.0905(18) Uani 1 1 d . U . . .
H12 H 0.8506 0.3574 0.5101 0.109 Uiso 1 1 calc R U . . .
C13 C 0.7165(4) 0.3930(3) 0.4692(5) 0.0729(16) Uani 1 1 d . U . . .
H13 H 0.6790 0.3637 0.5053 0.087 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 O2 2.300(3) . ?
Cd1 N1 2.320(3) . ?
Cd1 N1 2.320(3) 12_655 ?
Cd1 O1 2.346(4) 9_666 ?
Cd1 O4 2.365(3) 10_556 ?
Cd1 O3 2.393(3) 10_556 ?
Cd1 O1 2.607(3) . ?
Cd1 C8 2.714(4) 10_556 ?
O1 C1 1.259(6) . ?
O1 Cd1 2.346(4) 9_666 ?
O2 C1 1.259(5) . ?
O3 C8 1.258(5) . ?
O3 Cd1 2.393(3) 10_566 ?
O4 C8 1.251(5) . ?
O4 Cd1 2.365(3) 10_566 ?
N1 C9 1.324(6) . ?
N1 C13 1.326(7) . ?
N2 N2 0.624(12) 12_755 ?
N2 N3 1.085(9) . ?
N2 N3 1.257(9) 12_755 ?
N2 C11 1.498(8) . ?
N3 N3 0.646(12) 12_755 ?
N3 N2 1.257(9) 12_755 ?
N3 C11 1.526(8) . ?
C1 C2 1.498(6) . ?
C2 C3 1.399(6) . ?
C2 C7 1.406(6) . ?
C3 C4 1.394(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(6) . ?
C5 C8 1.505(6) . ?
C6 C7 1.395(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 Cd1 2.714(4) 10_566 ?
C9 C10 1.387(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.333(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.354(10) . ?
C12 C13 1.408(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

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
O2 Cd1 N1 92.97(9) . . ?
O2 Cd1 N1 92.97(9) . 12_655 ?
N1 Cd1 N1 170.43(17) . 12_655 ?
O2 Cd1 O1 130.10(11) . 9_666 ?
N1 Cd1 O1 85.22(8) . 9_666 ?
N1 Cd1 O1 85.21(8) 12_655 9_666 ?
O2 Cd1 O4 84.71(12) . 10_556 ?
N1 Cd1 O4 94.01(8) . 10_556 ?
N1 Cd1 O4 94.01(8) 12_655 10_556 ?
O1 Cd1 O4 145.18(11) 9_666 10_556 ?
O2 Cd1 O3 139.75(11) . 10_556 ?
N1 Cd1 O3 90.16(8) . 10_556 ?
N1 Cd1 O3 90.15(8) 12_655 10_556 ?
O1 Cd1 O3 90.15(10) 9_666 10_556 ?
O4 Cd1 O3 55.03(11) 10_556 10_556 ?
O2 Cd1 O1 52.76(11) . . ?
N1 Cd1 O1 88.81(8) . . ?
N1 Cd1 O1 88.81(8) 12_655 . ?
O1 Cd1 O1 77.34(12) 9_666 . ?
O4 Cd1 O1 137.47(11) 10_556 . ?
O3 Cd1 O1 167.49(11) 10_556 . ?
O2 Cd1 C8 112.14(12) . 10_556 ?
N1 Cd1 C8 92.35(8) . 10_556 ?
N1 Cd1 C8 92.35(8) 12_655 10_556 ?
O1 Cd1 C8 117.76(12) 9_666 10_556 ?
O4 Cd1 C8 27.42(12) 10_556 10_556 ?
O3 Cd1 C8 27.61(12) 10_556 10_556 ?
O1 Cd1 C8 164.90(12) . 10_556 ?
C1 O1 Cd1 171.7(3) . 9_666 ?
C1 O1 Cd1 85.6(2) . . ?
Cd1 O1 Cd1 102.65(12) 9_666 . ?
C1 O2 Cd1 100.0(3) . . ?
C8 O3 Cd1 90.5(3) . 10_566 ?
C8 O4 Cd1 92.0(3) . 10_566 ?
C9 N1 C13 116.1(5) . . ?
C9 N1 Cd1 122.2(3) . . ?
C13 N1 Cd1 121.6(3) . . ?
N2 N2 N3 90.6(4) 12_755 . ?
N2 N2 N3 59.6(4) 12_755 12_755 ?
N3 N2 N3 30.9(6) . 12_755 ?
N2 N2 C11 160.9(4) 12_755 . ?
N3 N2 C11 70.4(5) . . ?
N3 N2 C11 101.3(6) 12_755 . ?
N3 N3 N2 89.4(4) 12_755 . ?
N3 N3 N2 59.6(4) 12_755 12_755 ?
N2 N3 N2 29.8(6) . 12_755 ?
N3 N3 C11 157.0(4) 12_755 . ?
N2 N3 C11 67.6(5) . . ?
N2 N3 C11 97.4(6) 12_755 . ?
O2 C1 O1 121.6(4) . . ?
O2 C1 C2 118.0(4) . . ?
O1 C1 C2 120.4(4) . . ?
C3 C2 C7 119.6(4) . . ?
C3 C2 C1 120.7(4) . . ?
C7 C2 C1 119.7(4) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 C8 119.6(4) . . ?
C4 C5 C8 120.1(4) . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 119.9(4) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O4 C8 O3 122.4(4) . . ?
O4 C8 C5 118.2(4) . . ?
O3 C8 C5 119.4(4) . . ?
O4 C8 Cd1 60.6(2) . 10_566 ?
O3 C8 Cd1 61.8(2) . 10_566 ?
C5 C8 Cd1 178.7(3) . 10_566 ?
N1 C9 C10 123.7(6) . . ?
N1 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C11 C10 C9 119.7(6) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 118.7(5) . . ?
C10 C11 N2 100.7(6) . . ?
C12 C11 N2 140.1(6) . . ?
C10 C11 N3 139.9(6) . . ?
C12 C11 N3 100.6(6) . . ?
N2 C11 N3 42.0(4) . . ?
C11 C12 C13 118.9(6) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N1 C13 C12 122.9(6) . . ?
N1 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?

_refine_diff_density_max         1.099
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.122



