# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_1-293K
_database_code_depnum_ccdc_archive 'CCDC 1918863'
loop_
_audit_author_name
_audit_author_address
'Le-Ping Miao'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H28 Cd N6 O14'
_chemical_formula_weight         592.81

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           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   18.8987(5)
_cell_length_b                   23.8991(5)
_cell_length_c                   10.5306(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4756.27(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6830
_cell_measurement_theta_min      2.372
_cell_measurement_theta_max      31.345

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.994
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_T_min  0.68178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku synergy'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6830
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_av_R_equivalents  0.0107
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.372
_diffrn_reflns_theta_max         31.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3907
_reflns_number_gt                2749
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_max     0.857
_reflns_Friedel_fraction_full    0.998

_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          
;
 Refined as a 2-component inversion 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)+(0.0382P)²+0.6802P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.80(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2908
_refine_ls_number_parameters     151
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0543
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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 0.0000 0.0000 -0.00001(5) 0.04144(8) Uani 1 2 d S T P . .
O6 O 0.06304(11) -0.04222(7) 0.1611(3) 0.0479(5) Uani 1 1 d . . . . .
O7 O 0.06782(10) 0.03547(7) -0.1675(3) 0.0493(5) Uani 1 1 d . . . . .
O8 O 0.09196(13) 0.07558(9) 0.0150(3) 0.0554(5) Uani 1 1 d . . . . .
O5 O 0.07663(12) -0.08943(8) -0.0171(3) 0.0510(5) Uani 1 1 d . . . . .
C1 C 0.08900(15) -0.08245(10) 0.0975(3) 0.0392(6) Uani 1 1 d . . . . .
C4 C 0.10078(15) 0.07120(10) -0.1014(3) 0.0380(5) Uani 1 1 d . . . . .
N2 N 0.11714(14) -0.20137(8) 0.0202(3) 0.0467(5) Uani 1 1 d . . . . .
H2A H 0.1388 -0.2272 -0.0267 0.070 Uiso 1 1 calc R U . . .
H2B H 0.0890 -0.2181 0.0764 0.070 Uiso 1 1 calc R U . . .
H2C H 0.0914 -0.1793 -0.0299 0.070 Uiso 1 1 calc R U . . .
N3 N 0.12677(16) 0.18827(10) -0.0212(3) 0.0569(7) Uani 1 1 d . . . . .
H3A H 0.1468 0.2143 0.0275 0.085 Uiso 1 1 calc R U . . .
H3B H 0.0996 0.2047 -0.0793 0.085 Uiso 1 1 calc R U . . .
H3C H 0.1004 0.1658 0.0267 0.085 Uiso 1 1 calc R U . . .
C2 C 0.13650(17) -0.12263(10) 0.1694(3) 0.0514(7) Uani 1 1 d . . . . .
H2D H 0.1088 -0.1407 0.2353 0.062 Uiso 1 1 calc R U . . .
H2E H 0.1736 -0.1013 0.2107 0.062 Uiso 1 1 calc R U . . .
C5 C 0.15109(18) 0.11014(12) -0.1697(3) 0.0546(7) Uani 1 1 d . . . . .
H5A H 0.1262 0.1278 -0.2395 0.065 Uiso 1 1 calc R U . . .
H5B H 0.1895 0.0883 -0.2054 0.065 Uiso 1 1 calc R U . . .
C6 C 0.18202(19) 0.15538(15) -0.0849(4) 0.0608(9) Uani 1 1 d . . . . .
H6A H 0.2121 0.1381 -0.0213 0.073 Uiso 1 1 calc R U . . .
H6B H 0.2112 0.1802 -0.1357 0.073 Uiso 1 1 calc R U . . .
C3 C 0.17044(18) -0.16748(13) 0.0877(4) 0.0574(8) Uani 1 1 d . . . . .
H3D H 0.2015 -0.1499 0.0262 0.069 Uiso 1 1 calc R U . . .
H3E H 0.1990 -0.1917 0.1409 0.069 Uiso 1 1 calc R U . . .
N1 N 0.01476(19) -0.2444(2) 0.2680(7) 0.0731(15) Uani 1 1 d . . . . .
O3 O 0.0678(3) -0.26853(19) 0.2342(4) 0.1314(17) Uani 1 1 d . . . . .
O2 O -0.0118(2) -0.2106(2) 0.1936(4) 0.1053(13) Uani 1 1 d . . . . .
O1 O -0.0044(2) -0.2501(3) 0.3749(6) 0.135(2) 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
Cd1 O6 2.305(3) . ?
Cd1 O6 2.305(3) 2 ?
Cd1 O7 2.339(3) . ?
Cd1 O7 2.339(3) 2 ?
Cd1 O8 2.5116(19) . ?
Cd1 O8 2.5117(19) 2 ?
Cd1 O5 2.5879(19) 2 ?
Cd1 O5 2.5880(19) . ?
O6 C1 1.270(3) . ?
O7 C4 1.265(4) . ?
O8 C4 1.242(5) . ?
O5 C1 1.241(5) . ?
C1 C2 1.517(4) . ?
C4 C5 1.512(4) . ?
N2 C3 1.475(4) . ?
N3 C6 1.469(5) . ?
C2 C3 1.517(4) . ?
C5 C6 1.519(5) . ?
N1 O1 1.190(9) . ?
N1 O3 1.209(5) . ?
N1 O2 1.233(7) . ?

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
O6 Cd1 O6 85.25(12) . 2 ?
O6 Cd1 O7 115.48(6) . . ?
O6 Cd1 O7 132.79(5) 2 . ?
O6 Cd1 O7 132.79(5) . 2 ?
O6 Cd1 O7 115.48(6) 2 2 ?
O7 Cd1 O7 82.13(12) . 2 ?
O6 Cd1 O8 84.89(8) . . ?
O6 Cd1 O8 89.80(9) 2 . ?
O7 Cd1 O8 53.68(9) . . ?
O7 Cd1 O8 133.41(9) 2 . ?
O6 Cd1 O8 89.80(9) . 2 ?
O6 Cd1 O8 84.89(8) 2 2 ?
O7 Cd1 O8 133.40(9) . 2 ?
O7 Cd1 O8 53.68(9) 2 2 ?
O8 Cd1 O8 172.79(14) . 2 ?
O6 Cd1 O5 134.58(9) . 2 ?
O6 Cd1 O5 53.17(8) 2 2 ?
O7 Cd1 O5 87.41(7) . 2 ?
O7 Cd1 O5 86.57(8) 2 2 ?
O8 Cd1 O5 78.32(9) . 2 ?
O8 Cd1 O5 102.19(9) 2 2 ?
O6 Cd1 O5 53.17(8) . . ?
O6 Cd1 O5 134.57(9) 2 . ?
O7 Cd1 O5 86.57(8) . . ?
O7 Cd1 O5 87.41(7) 2 . ?
O8 Cd1 O5 102.19(9) . . ?
O8 Cd1 O5 78.32(9) 2 . ?
O5 Cd1 O5 172.02(13) 2 . ?
C1 O6 Cd1 98.2(2) . . ?
C4 O7 Cd1 95.7(2) . . ?
C4 O8 Cd1 88.29(17) . . ?
C1 O5 Cd1 85.79(16) . . ?
O5 C1 O6 122.8(3) . . ?
O5 C1 C2 120.8(3) . . ?
O6 C1 C2 116.4(3) . . ?
O8 C4 O7 122.3(3) . . ?
O8 C4 C5 120.1(3) . . ?
O7 C4 C5 117.6(3) . . ?
C1 C2 C3 114.5(3) . . ?
C4 C5 C6 113.6(3) . . ?
N3 C6 C5 112.1(3) . . ?
N2 C3 C2 111.9(3) . . ?
O1 N1 O3 118.4(6) . . ?
O1 N1 O2 123.5(5) . . ?
O3 N1 O2 117.6(6) . . ?

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_1-373K
_database_code_depnum_ccdc_archive 'CCDC 1918864'
loop_
_audit_author_name
_audit_author_address
'Le-Ping Miao'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H28 Cd N6 O14'
_chemical_formula_weight         592.81

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           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   19.1677(6)
_cell_length_b                   23.9606(6)
_cell_length_c                   10.4840(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4815.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    7840
_cell_measurement_theta_min      2.372
_cell_measurement_theta_max      31.418

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.982
_shelx_estimated_absorpt_T_min   0.843

_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_T_min  0.68178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      373(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku synergy'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7840
_diffrn_reflns_av_unetI/netI     0.0075
_diffrn_reflns_av_R_equivalents  0.0111
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.372
_diffrn_reflns_theta_max         31.418
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1998
_reflns_number_gt                1588
_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)+(0.0665P)²+1.9141P] 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         1713
_refine_ls_number_parameters     77
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 0.6250 0.6250 0.6250 0.05206(12) Uani 1 4 d S T P . .
O4 O 0.69034(8) 0.66344(5) 0.79029(15) 0.0630(3) Uani 1 1 d . . . . .
O3 O 0.70772(11) 0.70765(8) 0.60994(13) 0.0684(4) Uani 1 1 d . . . . .
C1 C 0.71898(10) 0.70160(7) 0.72553(18) 0.0521(4) Uani 1 1 d . . . . .
C2 C 0.76679(14) 0.74152(10) 0.7953(2) 0.0700(6) Uani 1 1 d . . . . .
H2D H 0.8038 0.7202 0.8356 0.084 Uiso 1 1 calc R U . . .
H2E H 0.7405 0.7599 0.8623 0.084 Uiso 1 1 calc R U . . .
N2 N 0.74631(13) 0.81945(8) 0.64542(18) 0.0674(5) Uani 1 1 d . . . . .
H2A H 0.7672 0.8449 0.5968 0.101 Uiso 1 1 calc R U . . .
H2B H 0.7200 0.7975 0.5968 0.101 Uiso 1 1 calc R U . . .
H2C H 0.7196 0.8365 0.7029 0.101 Uiso 1 1 calc R U . . .
N1 N 0.8894(3) 0.6250 0.6250 0.1041(17) Uani 1 2 d S T P . .
C3 C 0.79934(13) 0.78565(11) 0.7109(3) 0.0753(6) Uani 1 1 d . . . . .
H3A H 0.8285 0.8099 0.7625 0.090 Uiso 1 1 calc R U . . .
H3B H 0.8289 0.7677 0.6480 0.090 Uiso 1 1 calc R U . . .
O2 O 0.9468(4) 0.6250 0.6250 0.189(4) Uani 1 2 d S T P . .
O1 O 0.8649(2) 0.6507(4) 0.5410(6) 0.239(4) 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
Cd1 O4 2.3281(16) . ?
Cd1 O4 2.3281(16) 11 ?
Cd1 O4 2.3281(16) 8 ?
Cd1 O4 2.3281(16) 14 ?
Cd1 O3 2.5417(17) . ?
Cd1 O3 2.5417(17) 14 ?
Cd1 O3 2.5417(17) 8 ?
Cd1 O3 2.5417(17) 11 ?
O4 C1 1.264(2) . ?
O3 C1 1.239(2) . ?
C1 C2 1.513(3) . ?
C2 C3 1.513(3) . ?
N2 C3 1.470(3) . ?
N1 O2 1.100(7) . ?
N1 O1 1.172(5) . ?
N1 O1 1.172(5) 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
O4 Cd1 O4 133.39(6) . 11 ?
O4 Cd1 O4 114.91(8) . 8 ?
O4 Cd1 O4 83.79(7) 11 8 ?
O4 Cd1 O4 83.79(7) . 14 ?
O4 Cd1 O4 114.91(8) 11 14 ?
O4 Cd1 O4 133.38(6) 8 14 ?
O4 Cd1 O3 53.30(5) . . ?
O4 Cd1 O3 88.92(5) 11 . ?
O4 Cd1 O3 85.78(5) 8 . ?
O4 Cd1 O3 133.64(5) 14 . ?
O4 Cd1 O3 133.64(5) . 14 ?
O4 Cd1 O3 85.78(5) 11 14 ?
O4 Cd1 O3 88.91(5) 8 14 ?
O4 Cd1 O3 53.30(5) 14 14 ?
O3 Cd1 O3 172.88(6) . 14 ?
O4 Cd1 O3 85.78(5) . 8 ?
O4 Cd1 O3 133.64(5) 11 8 ?
O4 Cd1 O3 53.30(5) 8 8 ?
O4 Cd1 O3 88.91(5) 14 8 ?
O3 Cd1 O3 102.81(11) . 8 ?
O3 Cd1 O3 77.64(11) 14 8 ?
O4 Cd1 O3 88.92(5) . 11 ?
O4 Cd1 O3 53.30(5) 11 11 ?
O4 Cd1 O3 133.64(5) 8 11 ?
O4 Cd1 O3 85.78(5) 14 11 ?
O3 Cd1 O3 77.64(11) . 11 ?
O3 Cd1 O3 102.81(10) 14 11 ?
O3 Cd1 O3 172.88(6) 8 11 ?
C1 O4 Cd1 96.89(12) . . ?
C1 O3 Cd1 87.53(12) . . ?
O3 C1 O4 122.27(18) . . ?
O3 C1 C2 120.29(17) . . ?
O4 C1 C2 117.41(17) . . ?
C1 C2 C3 114.12(18) . . ?
O2 N1 O1 113.6(3) . . ?
O2 N1 O1 113.6(3) . 8 ?
O1 N1 O1 132.8(6) . 8 ?
N2 C3 C2 111.9(2) . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.066

