# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_2
_database_code_depnum_ccdc_archive 'CCDC 1985840'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-02-24 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H12 Cd N6 O4 [+ solvent]'
_chemical_formula_sum            'C20 H12 Cd N6 O4 [+ solvent]'
_chemical_formula_weight         512.76

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           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'

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

_cell_length_a                   21.0736(16)
_cell_length_b                   13.6113(11)
_cell_length_c                   15.6911(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4500.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    3126
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.12

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.757
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.503
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'omega rotation'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25226
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0019
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.781
_diffrn_reflns_theta_max         26.999
_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             5081
_reflns_number_gt                4088
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.07P)²+1.88P] 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         5081
_refine_ls_number_parameters     138
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.17550(16) 0.8075(3) 0.000000 0.0394(7) Uani 1 2 d S T P . .
C2 C 0.24261(16) 0.7662(3) 0.000000 0.0397(7) Uani 1 2 d S T P . .
C3 C 0.29376(16) 0.8311(3) 0.000000 0.0420(8) Uani 1 2 d S T P . .
H3 H 0.286866 0.898566 0.000000 0.050 Uiso 1 2 calc R U P . .
C4 C 0.25341(16) 0.6664(3) 0.000000 0.0405(7) Uani 1 2 d S T P . .
H4 H 0.219489 0.622683 0.000000 0.049 Uiso 1 2 calc R U P . .
C5 C -0.06803(16) 0.8450(3) 0.000000 0.0401(8) Uani 1 2 d S T P . .
C6 C -0.13459(16) 0.8061(2) 0.000000 0.0397(7) Uani 1 2 d S T P . .
C7 C -0.18698(17) 0.8672(3) 0.000000 0.0413(8) Uani 1 2 d S T P . .
H7 H -0.180465 0.934753 0.000000 0.050 Uiso 1 2 calc R U P . .
C8 C -0.14481(17) 0.7061(3) 0.000000 0.0425(8) Uani 1 2 d S T P . .
H8 H -0.110427 0.663264 0.000000 0.051 Uiso 1 2 calc R U P . .
C9 C 0.08706(12) 0.96680(18) 0.19223(16) 0.0410(4) Uani 1 1 d . . . . .
H9 H 0.107984 1.016218 0.162474 0.049 Uiso 1 1 calc R U . . .
C10 C 0.08818(12) 0.96900(18) 0.28035(16) 0.0421(5) Uani 1 1 d . . . . .
H10 H 0.109012 1.019400 0.308966 0.051 Uiso 1 1 calc R U . . .
C11 C 0.05814(11) 0.89581(18) 0.32499(18) 0.0417(4) Uani 1 1 d . . . . .
C12 C 0.02844(11) 0.82241(18) 0.28148(15) 0.0417(4) Uani 1 1 d . . . . .
H12 H 0.009309 0.770362 0.310010 0.050 Uiso 1 1 calc R U . . .
C13 C 0.02765(11) 0.82805(18) 0.19055(16) 0.0423(5) Uani 1 1 d . . . . .
H13 H 0.005170 0.780876 0.160112 0.051 Uiso 1 1 calc R U . . .
C14 C 0.05715(11) 0.89641(18) 0.41848(17) 0.0428(4) Uani 1 1 d . . . . .
Cd1 Cd 0.06018(2) 0.89242(2) 0.000000 0.03974(11) Uani 1 2 d S TU P . .
N1 N 0.05751(9) 0.89741(15) 0.14838(15) 0.0410(4) Uani 1 1 d . . . . .
N2 N 0.08232(10) 0.97291(15) 0.45778(13) 0.0428(4) Uani 1 1 d . . . . .
N3 N 0.02962(10) 0.82081(15) 0.45704(13) 0.0438(5) Uani 1 1 d . . . . .
O1 O 0.13007(11) 0.74953(17) 0.000000 0.03974(11) Uani 1 2 d S T P . .
O2 O 0.16898(12) 0.89831(17) 0.000000 0.0410(5) Uani 1 2 d S T P . .
O3 O -0.02428(11) 0.78229(17) 0.000000 0.0418(5) Uani 1 2 d S TU P . .
O4 O -0.05727(10) 0.9339(2) 0.000000 0.0410(5) Uani 1 2 d S T 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
C1 O1 1.241(4) . ?
C1 O2 1.243(4) . ?
C1 C2 1.522(4) . ?
C1 Cd1 2.691(3) . ?
C2 C4 1.377(5) . ?
C2 C3 1.394(5) . ?
C3 C8 1.390(5) 7_675 ?
C3 H3 0.9300 . ?
C4 C7 1.337(5) 7_675 ?
C4 H4 0.9300 . ?
C5 O4 1.230(5) . ?
C5 O3 1.257(4) . ?
C5 C6 1.499(5) . ?
C6 C8 1.379(5) . ?
C6 C7 1.382(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 N1 1.324(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(4) . ?
C11 C14 1.467(4) . ?
C12 C13 1.429(3) . ?
C12 H12 0.9300 . ?
C13 N1 1.313(3) . ?
C13 H13 0.9300 . ?
C14 N2 1.321(3) . ?
C14 N3 1.327(3) . ?
Cd1 O2 2.294(2) . ?
Cd1 O3 2.327(2) . ?
Cd1 N1 2.330(2) 6 ?
Cd1 N1 2.330(2) . ?
Cd1 O4 2.365(3) 5_575 ?
Cd1 O1 2.440(2) . ?
Cd1 O4 2.539(2) . ?
N2 N2 1.325(4) 6_556 ?
N3 N3 1.348(4) 6_556 ?

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 C1 O2 123.2(3) . . ?
O1 C1 C2 118.8(3) . . ?
O2 C1 C2 118.0(3) . . ?
O1 C1 Cd1 64.93(17) . . ?
O2 C1 Cd1 58.23(17) . . ?
C2 C1 Cd1 176.3(2) . . ?
C4 C2 C3 119.8(3) . . ?
C4 C2 C1 121.2(3) . . ?
C3 C2 C1 119.0(3) . . ?
C8 C3 C2 119.3(3) 7_675 . ?
C8 C3 H3 120.3 7_675 . ?
C2 C3 H3 120.3 . . ?
C7 C4 C2 119.5(3) 7_675 . ?
C7 C4 H4 120.3 7_675 . ?
C2 C4 H4 120.3 . . ?
O4 C5 O3 122.2(3) . . ?
O4 C5 C6 121.3(3) . . ?
O3 C5 C6 116.5(3) . . ?
C8 C6 C7 118.0(3) . . ?
C8 C6 C5 119.7(3) . . ?
C7 C6 C5 122.4(3) . . ?
C4 C7 C6 123.1(3) 7_575 . ?
C4 C7 H7 118.5 7_575 . ?
C6 C7 H7 118.5 . . ?
C6 C8 C3 120.3(4) . 7_575 ?
C6 C8 H8 119.8 . . ?
C3 C8 H8 119.8 7_575 . ?
N1 C9 C10 122.9(2) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 119.2(2) . . ?
C12 C11 C14 119.9(2) . . ?
C10 C11 C14 120.9(2) . . ?
C11 C12 C13 117.8(2) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
N1 C13 C12 122.4(2) . . ?
N1 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
N2 C14 N3 125.0(2) . . ?
N2 C14 C11 117.7(2) . . ?
N3 C14 C11 117.2(2) . . ?
O2 Cd1 O3 141.90(8) . . ?
O2 Cd1 N1 91.33(5) . 6 ?
O3 Cd1 N1 90.01(5) . 6 ?
O2 Cd1 N1 91.33(5) . . ?
O3 Cd1 N1 90.02(5) . . ?
N1 Cd1 N1 175.66(10) 6 . ?
O2 Cd1 O4 89.48(8) . 5_575 ?
O3 Cd1 O4 128.62(8) . 5_575 ?
N1 Cd1 O4 88.29(5) 6 5_575 ?
N1 Cd1 O4 88.29(5) . 5_575 ?
O2 Cd1 O1 54.87(8) . . ?
O3 Cd1 O1 87.03(8) . . ?
N1 Cd1 O1 92.17(5) 6 . ?
N1 Cd1 O1 92.17(5) . . ?
O4 Cd1 O1 144.35(8) 5_575 . ?
O2 Cd1 O4 165.15(8) . . ?
O3 Cd1 O4 52.95(8) . . ?
N1 Cd1 O4 88.28(5) 6 . ?
N1 Cd1 O4 88.28(5) . . ?
O4 Cd1 O4 75.67(9) 5_575 . ?
O1 Cd1 O4 139.98(8) . . ?
O2 Cd1 C1 27.44(9) . . ?
O3 Cd1 C1 114.46(9) . . ?
N1 Cd1 C1 91.97(5) 6 . ?
N1 Cd1 C1 91.97(5) . . ?
O4 Cd1 C1 116.92(9) 5_575 . ?
O1 Cd1 C1 27.43(9) . . ?
O4 Cd1 C1 167.41(10) . . ?
C13 N1 C9 118.4(2) . . ?
C13 N1 Cd1 119.61(17) . . ?
C9 N1 Cd1 121.91(16) . . ?
C14 N2 N2 117.82(14) . 6_556 ?
C14 N3 N3 117.12(15) . 6_556 ?
C1 O1 Cd1 87.64(19) . . ?
C1 O2 Cd1 94.3(2) . . ?
C5 O3 Cd1 97.1(2) . . ?
C5 O4 Cd1 167.9(2) . 5_575 ?
C5 O4 Cd1 87.8(2) . . ?
Cd1 O4 Cd1 104.33(8) 5_575 . ?

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
O1 C1 C2 C4 0.0 . . . . ?
O2 C1 C2 C4 180.0 . . . . ?
O1 C1 C2 C3 180.0 . . . . ?
O2 C1 C2 C3 0.0 . . . . ?
C4 C2 C3 C8 0.0 . . . 7_675 ?
C1 C2 C3 C8 180.0 . . . 7_675 ?
C3 C2 C4 C7 0.0 . . . 7_675 ?
C1 C2 C4 C7 180.0 . . . 7_675 ?
O4 C5 C6 C8 180.0 . . . . ?
O3 C5 C6 C8 0.0 . . . . ?
O4 C5 C6 C7 0.0 . . . . ?
O3 C5 C6 C7 180.0 . . . . ?
C8 C6 C7 C4 0.0 . . . 7_575 ?
C5 C6 C7 C4 180.0 . . . 7_575 ?
C7 C6 C8 C3 0.0 . . . 7_575 ?
C5 C6 C8 C3 180.0 . . . 7_575 ?
N1 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C9 C10 C11 C14 -178.8(2) . . . . ?
C10 C11 C12 C13 -2.9(4) . . . . ?
C14 C11 C12 C13 176.5(2) . . . . ?
C11 C12 C13 N1 4.2(4) . . . . ?
C12 C11 C14 N2 -174.9(2) . . . . ?
C10 C11 C14 N2 4.5(4) . . . . ?
C12 C11 C14 N3 3.6(4) . . . . ?
C10 C11 C14 N3 -177.0(2) . . . . ?
C12 C13 N1 C9 -3.0(4) . . . . ?
C12 C13 N1 Cd1 174.93(18) . . . . ?
C10 C9 N1 C13 0.4(4) . . . . ?
C10 C9 N1 Cd1 -177.39(19) . . . . ?
N3 C14 N2 N2 2.6(3) . . . 6_556 ?
C11 C14 N2 N2 -179.02(16) . . . 6_556 ?
N2 C14 N3 N3 -2.6(3) . . . 6_556 ?
C11 C14 N3 N3 179.03(16) . . . 6_556 ?
O2 C1 O1 Cd1 0.0 . . . . ?
C2 C1 O1 Cd1 180.0 . . . . ?
O1 C1 O2 Cd1 0.0 . . . . ?
C2 C1 O2 Cd1 180.0 . . . . ?
O4 C5 O3 Cd1 0.0 . . . . ?
C6 C5 O3 Cd1 180.0 . . . . ?
O3 C5 O4 Cd1 180.0 . . . 5_575 ?
C6 C5 O4 Cd1 0.0 . . . 5_575 ?
O3 C5 O4 Cd1 0.0 . . . . ?
C6 C5 O4 Cd1 180.0 . . . . ?

_refine_diff_density_max         0.767
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.093



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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1985841'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-02-24 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H12 Cd N6 O4, 0.5[C3 H7 N O]'
_chemical_formula_sum            'C21.5 H15.5 Cd N6.5 O4.5 '
_chemical_formula_weight         549.30

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           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   14.374(2)
_cell_length_b                   15.700(2)
_cell_length_c                   20.961(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4730.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    1895
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.966
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'omega rotation'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26954
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.943
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5597
_reflns_number_gt                4616
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.07P)²+1.88P] 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         5597
_refine_ls_number_parameters     250
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3687(3) 0.5209(2) 0.72876(18) 0.0461(8) Uani 1 1 d . U . . .
H1 H 0.336079 0.547270 0.761581 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3707(3) 0.4332(2) 0.72941(19) 0.0478(9) Uani 1 1 d . . . . .
H2 H 0.339104 0.402746 0.760678 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4207(3) 0.3915(2) 0.68252(16) 0.0420(4) Uani 1 1 d . . . . .
C4 C 0.4631(2) 0.4369(2) 0.63686(16) 0.0420(4) Uani 1 1 d . . . . .
H4 H 0.494861 0.410579 0.603619 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4575(2) 0.5284(2) 0.64147(14) 0.0360(5) Uani 1 1 d . . . . .
H5 H 0.490048 0.559999 0.611321 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4219(3) 0.3006(2) 0.68250(17) 0.0420(4) Uani 1 1 d . . . . .
C7 C 0.4240(3) 0.1385(2) 0.68291(17) 0.0433(5) Uani 1 1 d . . . . .
C8 C 0.4144(2) 0.0421(2) 0.68397(14) 0.0346(7) Uani 1 1 d . . . . .
C9 C 0.3687(3) -0.0024(3) 0.73014(18) 0.0508(9) Uani 1 1 d . . . . .
H9 H 0.338123 0.027150 0.762361 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3667(3) -0.0891(2) 0.73026(19) 0.0512(9) Uani 1 1 d . U . . .
H10 H 0.334507 -0.118890 0.761610 0.061 Uiso 1 1 calc R U . . .
C11 C 0.4544(3) -0.0965(3) 0.64022(19) 0.0584(11) Uani 1 1 d . . . . .
H11 H 0.481596 -0.130877 0.609274 0.070 Uiso 1 1 calc R U . . .
C12 C 0.4613(3) -0.0078(3) 0.63712(19) 0.0601(11) Uani 1 1 d . . . . .
H12 H 0.495937 0.018218 0.605079 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3578(2) 0.71775(19) 0.81999(13) 0.0294(6) Uani 1 1 d . U . . .
C14 C 0.3147(2) 0.72144(18) 0.88375(12) 0.0266(6) Uani 1 1 d . . . . .
C15 C 0.3663(2) 0.7187(2) 0.93735(15) 0.0389(8) Uani 1 1 d . U . . .
H15 H 0.430679 0.715205 0.933482 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3285(2) 0.7210(2) 0.99732(14) 0.0365(7) Uani 1 1 d . U . . .
H16 H 0.366864 0.720240 1.033030 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2317(2) 0.7243(2) 1.00458(13) 0.0315(6) Uani 1 1 d . . . . .
C18 C 0.1767(2) 0.7261(2) 0.94982(14) 0.0366(7) Uani 1 1 d . . . . .
H18 H 0.112307 0.727982 0.953598 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2170(2) 0.7251(2) 0.88999(14) 0.0368(8) Uani 1 1 d . . . . .
H19 H 0.179694 0.726824 0.853771 0.044 Uiso 1 1 calc R U . . .
C20 C 0.1897(2) 0.7220(2) 1.07003(13) 0.0343(7) Uani 1 1 d . . . . .
Cd1 Cd 0.39723(2) 0.71585(2) 0.68517(2) 0.02486(9) Uani 1 1 d . . . . .
N1 N 0.40881(19) 0.57203(19) 0.68598(11) 0.0360(5) Uani 1 1 d . U . . .
N2 N 0.3938(2) 0.2578(2) 0.73560(15) 0.0420(4) Uani 1 1 d . . . . .
N3 N 0.39098(19) 0.1738(2) 0.73566(15) 0.0433(5) Uani 1 1 d . . . . .
N4 N 0.4585(2) 0.1741(2) 0.63175(14) 0.0491(8) Uani 1 1 d . . . . .
N5 N 0.4593(2) 0.25773(19) 0.63309(14) 0.0429(7) Uani 1 1 d . . . . .
N6 N 0.4104(2) -0.1283(3) 0.68585(14) 0.0541(9) Uani 1 1 d . U . . .
O1 O 0.4416(2) 0.71721(18) 0.81290(10) 0.0486(7) Uani 1 1 d . . . . .
O2 O 0.30335(17) 0.71377(15) 0.77139(10) 0.0417(6) Uani 1 1 d . U . . .
O3 O 0.10236(15) 0.71765(17) 1.07381(12) 0.0455(7) Uani 1 1 d . . . . .
O4 O 0.24030(17) 0.72256(18) 1.11819(11) 0.0532(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.334(4) . ?
C1 C2 1.377(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.341(4) . ?
C3 C6 1.427(5) . ?
C4 C5 1.441(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.353(4) . ?
C5 H5 0.9300 . ?
C6 N5 1.347(4) . ?
C6 N2 1.361(4) . ?
C7 N4 1.307(4) . ?
C7 N3 1.325(5) . ?
C7 C8 1.519(5) . ?
C8 C9 1.363(5) . ?
C8 C12 1.426(5) . ?
C9 C10 1.361(5) . ?
C9 H9 0.9300 . ?
C10 N6 1.281(5) . ?
C10 H10 0.9300 . ?
C11 N6 1.250(5) . ?
C11 C12 1.398(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O1 1.213(5) . ?
C13 O2 1.286(4) . ?
C13 C14 1.474(4) . ?
C14 C15 1.347(4) . ?
C14 C19 1.412(4) . ?
C15 C16 1.370(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(4) . ?
C17 C20 1.499(4) . ?
C18 C19 1.381(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O4 1.244(4) . ?
C20 O3 1.260(4) . ?
C20 Cd1 2.719(3) 8_656 ?
Cd1 O2 2.256(2) . ?
Cd1 N1 2.264(3) . ?
Cd1 O1 2.317(3) 3_656 ?
Cd1 O3 2.334(3) 8_655 ?
Cd1 O4 2.427(2) 8_655 ?
Cd1 N6 2.455(4) 1_565 ?
N2 N3 1.320(4) . ?
N4 N5 1.314(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
N1 C1 C2 126.8(3) . . ?
N1 C1 H1 116.6 . . ?
C2 C1 H1 116.6 . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 C6 121.8(3) . . ?
C2 C3 C6 118.7(3) . . ?
C3 C4 C5 117.2(3) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
N1 C5 C4 125.5(3) . . ?
N1 C5 H5 117.3 . . ?
C4 C5 H5 117.3 . . ?
N5 C6 N2 120.0(3) . . ?
N5 C6 C3 120.3(3) . . ?
N2 C6 C3 119.3(3) . . ?
N4 C7 N3 129.9(4) . . ?
N4 C7 C8 118.2(3) . . ?
N3 C7 C8 111.8(3) . . ?
C9 C8 C12 115.8(4) . . ?
C9 C8 C7 124.4(3) . . ?
C12 C8 C7 119.6(3) . . ?
C8 C9 C10 121.6(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
N6 C10 C9 117.9(4) . . ?
N6 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
N6 C11 C12 118.0(4) . . ?
N6 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
C11 C12 C8 118.8(4) . . ?
C11 C12 H12 120.6 . . ?
C8 C12 H12 120.6 . . ?
O1 C13 O2 120.5(3) . . ?
O1 C13 C14 121.9(3) . . ?
O2 C13 C14 117.6(3) . . ?
C15 C14 C19 118.1(3) . . ?
C15 C14 C13 121.6(3) . . ?
C19 C14 C13 120.2(3) . . ?
C14 C15 C16 123.1(3) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 118.3(3) . . ?
C18 C17 C20 121.7(3) . . ?
C16 C17 C20 119.9(3) . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
O4 C20 O3 122.1(3) . . ?
O4 C20 C17 120.4(3) . . ?
O3 C20 C17 117.4(3) . . ?
O4 C20 Cd1 63.19(16) . 8_656 ?
O3 C20 Cd1 58.97(16) . 8_656 ?
C17 C20 Cd1 176.3(2) . 8_656 ?
O2 Cd1 N1 91.35(9) . . ?
O2 Cd1 O1 125.75(8) . 3_656 ?
N1 Cd1 O1 86.30(10) . 3_656 ?
O2 Cd1 O3 143.40(8) . 8_655 ?
N1 Cd1 O3 91.11(9) . 8_655 ?
O1 Cd1 O3 90.85(7) 3_656 8_655 ?
O2 Cd1 O4 88.67(8) . 8_655 ?
N1 Cd1 O4 96.18(10) . 8_655 ?
O1 Cd1 O4 145.50(8) 3_656 8_655 ?
O3 Cd1 O4 54.77(8) 8_655 8_655 ?
O2 Cd1 N6 93.21(10) . 1_565 ?
N1 Cd1 N6 171.31(12) . 1_565 ?
O1 Cd1 N6 85.03(11) 3_656 1_565 ?
O3 Cd1 N6 89.64(10) 8_655 1_565 ?
O4 Cd1 N6 91.33(10) 8_655 1_565 ?
O2 Cd1 C20 115.90(10) . 8_655 ?
N1 Cd1 C20 94.34(10) . 8_655 ?
O1 Cd1 C20 118.33(9) 3_656 8_655 ?
O3 Cd1 C20 27.54(9) 8_655 8_655 ?
O4 Cd1 C20 27.23(9) 8_655 8_655 ?
N6 Cd1 C20 90.32(10) 1_565 8_655 ?
C1 N1 C5 112.5(3) . . ?
C1 N1 Cd1 125.0(2) . . ?
C5 N1 Cd1 122.6(2) . . ?
N3 N2 C6 120.2(3) . . ?
N2 N3 C7 114.0(3) . . ?
N5 N4 C7 114.4(3) . . ?
N4 N5 C6 120.8(3) . . ?
C11 N6 C10 127.8(4) . . ?
C11 N6 Cd1 115.6(3) . 1_545 ?
C10 N6 Cd1 116.4(3) . 1_545 ?
C13 O1 Cd1 172.0(2) . 3_656 ?
C13 O2 Cd1 105.6(2) . . ?
C20 O3 Cd1 93.50(18) . 8_656 ?
C20 O4 Cd1 89.58(19) . 8_656 ?

_refine_diff_density_max         1.833
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1985842'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-02-24 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H12 Cd N6 O4 [+ solvent]'
_chemical_formula_sum            'C20 H12 Cd N6 O4 [+ solvent]'
_chemical_formula_weight         512.76

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

_space_group_crystal_system      hexagonal
_space_group_IT_number           175
_space_group_name_H-M_alt        'P 6/m'
_space_group_name_Hall           '-P 6'

_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, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'

_cell_length_a                   25.3567(10)
_cell_length_b                   25.3567(10)
_cell_length_c                   15.7961(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8795.6(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3815
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      26.12

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.581
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.386
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'omega rotation'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65835
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0084
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.606
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7357
_reflns_number_gt                5928
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.03P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7357
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_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
C1 C 0.38188(8) 0.45144(8) 0.500000 0.0452(4) Uani 1 2 d S T P . .
C2 C 0.33005(8) 0.45892(8) 0.500000 0.0449(4) Uani 1 2 d S T P . .
C3 C 0.27258(8) 0.40709(8) 0.500000 0.0458(4) Uani 1 2 d S T P . .
H3 H 0.268796 0.368661 0.500000 0.055 Uiso 1 2 calc R U P . .
C4 C 0.22086(8) 0.41278(8) 0.500000 0.0457(4) Uani 1 2 d S T P . .
H4 H 0.182463 0.378110 0.500000 0.055 Uiso 1 2 calc R U P . .
C5 C 0.22631(8) 0.47015(8) 0.500000 0.0452(4) Uani 1 2 d S T P . .
C6 C 0.28365(8) 0.52181(8) 0.500000 0.0434(4) Uani 1 2 d S T P . .
H6 H 0.287384 0.560207 0.500000 0.052 Uiso 1 2 calc R U P . .
C7 C 0.33539(8) 0.51634(8) 0.500000 0.0443(4) Uani 1 2 d S T P . .
H7 H 0.373735 0.551074 0.500000 0.053 Uiso 1 2 calc R U P . .
C8 C 0.47329(8) 0.30358(8) 0.500000 0.0451(4) Uani 1 2 d S T P . .
C9 C 0.53143(6) 0.43459(5) 0.31326(8) 0.04586(16) Uani 1 1 d . . . . .
H9 H 0.566786 0.446148 0.344138 0.055 Uiso 1 1 calc R U . . .
C10 C 0.53306(6) 0.43479(5) 0.22551(8) 0.04673(18) Uani 1 1 d . . . . .
H10 H 0.569430 0.446080 0.197458 0.056 Uiso 1 1 calc R U . . .
C11 C 0.48018(6) 0.41808(6) 0.17946(8) 0.04673(18) Uani 1 1 d . . . . .
C12 C 0.42583(6) 0.40099(5) 0.22137(8) 0.04673(18) Uani 1 1 d . . . . .
H12 H 0.390478 0.389668 0.190609 0.056 Uiso 1 1 calc R U . . .
C13 C 0.42431(6) 0.40081(5) 0.30928(8) 0.04586(16) Uani 1 1 d . . . . .
H13 H 0.388174 0.389793 0.337806 0.055 Uiso 1 1 calc R U . . .
C14 C 0.48210(6) 0.41866(6) 0.08565(8) 0.04786(16) Uani 1 1 d . . . . .
Cd1 Cd 0.47296(2) 0.41190(2) 0.500000 0.04399(5) Uani 1 2 d S T P . .
N1 N 0.47785(5) 0.41742(5) 0.35425(7) 0.04586(16) Uani 1 1 d . . . . .
N2 N 0.42938(5) 0.40285(5) 0.03966(6) 0.04786(16) Uani 1 1 d . . . . .
N3 N 0.53632(5) 0.43631(5) 0.04403(7) 0.04786(16) Uani 1 1 d . . . . .
O1 O 0.37952(5) 0.39953(6) 0.500000 0.0455(3) Uani 1 2 d S T P . .
O2 O 0.43506(5) 0.49782(5) 0.500000 0.0448(3) Uani 1 2 d S T P . .
O3 O 0.52476(5) 0.35102(5) 0.500000 0.0458(3) Uani 1 2 d S T P . .
O4 O 0.42741(6) 0.30761(5) 0.500000 0.0462(3) Uani 1 2 d S T 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
C1 O2 1.271(2) . ?
C1 O1 1.287(2) . ?
C1 C2 1.419(3) . ?
C2 C3 1.391(2) . ?
C2 C7 1.393(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(2) . ?
C5 C8 1.477(3) 2 ?
C6 C7 1.386(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O4 1.218(2) . ?
C8 O3 1.257(2) . ?
C8 Cd1 2.7509(19) . ?
C9 N1 1.3649(16) . ?
C9 C10 1.3867(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.3922(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.3886(17) . ?
C11 C14 1.4824(19) . ?
C12 C13 1.3891(17) . ?
C12 H12 0.9300 . ?
C13 N1 1.3976(16) . ?
C13 H13 0.9300 . ?
C14 N3 1.3811(16) . ?
C14 N2 1.3927(16) . ?
Cd1 O1 2.2292(12) . ?
Cd1 O4 2.2961(12) . ?
Cd1 N1 2.3060(11) 10_556 ?
Cd1 N1 2.3060(11) . ?
Cd1 O2 2.3111(12) 7_666 ?
Cd1 O3 2.4771(13) . ?
N2 N2 1.253(2) 10 ?
N3 N3 1.391(2) 10 ?

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 C1 O1 115.55(18) . . ?
O2 C1 C2 120.10(17) . . ?
O1 C1 C2 124.34(16) . . ?
C3 C2 C7 119.72(18) . . ?
C3 C2 C1 118.45(17) . . ?
C7 C2 C1 121.82(16) . . ?
C2 C3 C4 119.94(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.23(17) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.78(18) . . ?
C6 C5 C8 122.48(17) . 2 ?
C4 C5 C8 117.74(16) . 2 ?
C5 C6 C7 120.19(17) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 120.14(16) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O4 C8 O3 119.86(17) . . ?
O4 C8 C5 121.50(16) . 9_556 ?
O3 C8 C5 118.64(17) . 9_556 ?
O4 C8 Cd1 55.67(9) . . ?
O3 C8 Cd1 64.19(10) . . ?
C5 C8 Cd1 177.17(13) 9_556 . ?
N1 C9 C10 119.90(12) . . ?
N1 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 119.92(12) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.02(12) . . ?
C12 C11 C14 120.14(12) . . ?
C10 C11 C14 119.84(11) . . ?
C13 C12 C11 119.95(12) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 N1 119.08(12) . . ?
C12 C13 H13 120.5 . . ?
N1 C13 H13 120.5 . . ?
N3 C14 N2 120.11(12) . . ?
N3 C14 C11 120.09(11) . . ?
N2 C14 C11 119.78(11) . . ?
O1 Cd1 O4 87.18(5) . . ?
O1 Cd1 N1 91.70(3) . 10_556 ?
O4 Cd1 N1 92.90(3) . 10_556 ?
O1 Cd1 N1 91.70(3) . . ?
O4 Cd1 N1 92.91(3) . . ?
N1 Cd1 N1 173.40(5) 10_556 . ?
O1 Cd1 O2 127.92(4) . 7_666 ?
O4 Cd1 O2 144.90(5) . 7_666 ?
N1 Cd1 O2 86.73(2) 10_556 7_666 ?
N1 Cd1 O2 86.73(2) . 7_666 ?
O1 Cd1 O3 140.34(4) . . ?
O4 Cd1 O3 53.16(4) . . ?
N1 Cd1 O3 90.49(3) 10_556 . ?
N1 Cd1 O3 90.49(3) . . ?
O2 Cd1 O3 91.74(4) 7_666 . ?
O1 Cd1 C8 113.15(5) . . ?
O4 Cd1 C8 25.98(5) . . ?
N1 Cd1 C8 91.93(3) 10_556 . ?
N1 Cd1 C8 91.93(3) . . ?
O2 Cd1 C8 118.92(5) 7_666 . ?
O3 Cd1 C8 27.19(5) . . ?
C9 N1 C13 121.12(11) . . ?
C9 N1 Cd1 120.51(8) . . ?
C13 N1 Cd1 118.33(8) . . ?
N2 N2 C14 121.44(7) 10 . ?
C14 N3 N3 118.43(7) . 10 ?
C1 O1 Cd1 110.70(11) . . ?
C1 O2 Cd1 174.17(13) . 7_666 ?
C8 O3 Cd1 88.62(11) . . ?
C8 O4 Cd1 98.35(10) . . ?

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
O2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
O2 C1 C2 C7 0.0 . . . . ?
O1 C1 C2 C7 180.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 180.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 180.0 . . . 2 ?
C4 C5 C6 C7 0.0 . . . . ?
C8 C5 C6 C7 180.0 2 . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 180.0 . . . . ?
N1 C9 C10 C11 0.66(19) . . . . ?
C9 C10 C11 C12 -0.3(2) . . . . ?
C9 C10 C11 C14 179.65(12) . . . . ?
C10 C11 C12 C13 0.25(19) . . . . ?
C14 C11 C12 C13 -179.67(12) . . . . ?
C11 C12 C13 N1 -0.61(19) . . . . ?
C12 C11 C14 N3 179.28(12) . . . . ?
C10 C11 C14 N3 -0.63(19) . . . . ?
C12 C11 C14 N2 0.93(19) . . . . ?
C10 C11 C14 N2 -178.99(11) . . . . ?
C10 C9 N1 C13 -1.05(18) . . . . ?
C10 C9 N1 Cd1 176.79(9) . . . . ?
C12 C13 N1 C9 1.02(18) . . . . ?
C12 C13 N1 Cd1 -176.86(9) . . . . ?
N3 C14 N2 N2 1.65(15) . . . 10 ?
C11 C14 N2 N2 180.00(8) . . . 10 ?
N2 C14 N3 N3 -1.61(14) . . . 10 ?
C11 C14 N3 N3 -179.95(9) . . . 10 ?
O2 C1 O1 Cd1 0.0 . . . . ?
C2 C1 O1 Cd1 180.0 . . . . ?
O4 C8 O3 Cd1 0.0 . . . . ?
C5 C8 O3 Cd1 180.0 9_556 . . . ?
O3 C8 O4 Cd1 0.0 . . . . ?
C5 C8 O4 Cd1 180.0 9_556 . . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.031



