# 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_cd_tw
_database_code_depnum_ccdc_archive 'CCDC 1976137'
loop_
_audit_author_name
_audit_author_address
'Lei Hou'
;Northwest University
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-03-16 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            'C8 H10 Cd N5 O4'
_chemical_formula_weight         352.61

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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

_cell_length_a                   32.068(3)
_cell_length_b                   32.068(3)
_cell_length_c                   8.2440(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7342.0(16)
_cell_formula_units_Z            18
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    27921
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.36

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             3114
_exptl_transmission_factor_min   0.5697
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.350
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2991
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.541
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2991
_reflns_number_gt                2976
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 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)+(0.1178P)²+372.8913P] 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         2991
_refine_ls_number_parameters     166
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2382
_refine_ls_wR_factor_gt          0.2380
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.181
_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 0.32999(3) 0.38802(3) 0.37032(11) 0.0271(3) Uani 1 1 d . . . . .
O1 O 0.2687(3) 0.3333(4) 0.5435(12) 0.032(2) Uani 1 1 d . . . . .
O2 O 0.2085(5) 0.2609(5) 0.544(2) 0.078(5) Uani 1 1 d . . . . .
N1 N 0.2809(4) 0.3390(4) 0.1715(11) 0.022(2) Uani 1 1 d . . . . .
N2 N 0.3001(4) 0.3278(4) 0.0449(13) 0.027(2) Uani 1 1 d . . . . .
N3 N 0.2652(4) 0.3039(4) -0.0579(12) 0.026(2) Uani 1 1 d . . . . .
N4 N 0.2225(4) 0.2991(5) -0.0062(13) 0.029(3) Uani 1 1 d . . . . .
C1 C 0.2268(5) 0.3035(5) 0.5004(15) 0.028(3) Uani 1 1 d . . . . .
C2 C 0.1973(4) 0.3203(5) 0.4113(15) 0.025(3) Uani 1 1 d . . . . .
C3 C 0.1998(4) 0.3270(4) 0.2397(14) 0.019(2) Uani 1 1 d . . . . .
C4 C 0.1646(5) 0.3283(5) 0.4961(16) 0.030(3) Uani 1 1 d . . . . .
H4 H 0.1641 0.3256 0.6109 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2334(4) 0.3214(5) 0.1384(14) 0.022(2) Uani 1 1 d . . . . .
N5 N 0.2961(7) 0.4604(7) 0.770(4) 0.105(7) Uani 1 1 d D U . . .
H5A H 0.2744 0.4679 0.8115 0.126 Uiso 1 1 calc R U . . .
H5B H 0.2899 0.4542 0.6621 0.126 Uiso 1 1 calc R U . . .
C7 C 0.2914(10) 0.4178(7) 0.852(4) 0.106(8) Uani 1 1 d D U . . .
H7A H 0.2763 0.4143 0.9577 0.159 Uiso 1 1 calc R U . . .
H7B H 0.3234 0.4215 0.8662 0.159 Uiso 1 1 calc R U . . .
H7C H 0.2715 0.3892 0.7856 0.159 Uiso 1 1 calc R U . . .
C8 C 0.3451(10) 0.5011(8) 0.792(6) 0.129(10) Uani 1 1 d D U . . .
H8A H 0.3435 0.5293 0.8286 0.193 Uiso 1 1 calc R U . . .
H8B H 0.3627 0.5083 0.6896 0.193 Uiso 1 1 calc R U . . .
H8C H 0.3618 0.4927 0.8744 0.193 Uiso 1 1 calc R U . . .
O3 O 0.3065(7) 0.4408(6) 0.450(2) 0.079(5) Uani 1 1 d . . . . .
C6 C 0.2908(9) 0.4573(9) 0.357(4) 0.077(6) Uani 1 1 d . U . . .
H6 H 0.2904 0.4857 0.3871 0.092 Uiso 1 1 calc R U . . .
O4 O 0.2748(8) 0.4394(7) 0.223(3) 0.102(6) Uani 1 1 d . 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 O3 2.266(13) . ?
Cd1 N1 2.272(10) . ?
Cd1 N3 2.299(10) 9 ?
Cd1 O1 2.353(10) . ?
Cd1 O1 2.428(10) 9_554 ?
Cd1 O2 2.444(13) 9_554 ?
O1 C1 1.248(17) . ?
O1 Cd1 2.428(10) 5 ?
O2 C1 1.240(19) . ?
O2 Cd1 2.444(13) 5 ?
N1 N2 1.350(14) . ?
N1 C5 1.359(16) . ?
N2 N3 1.303(16) . ?
N3 N4 1.366(14) . ?
N3 Cd1 2.299(10) 5_554 ?
N4 C5 1.344(17) . ?
C1 C2 1.495(18) . ?
C2 C4 1.388(18) . ?
C2 C3 1.427(16) . ?
C3 C4 1.345(18) 16 ?
C3 C5 1.445(15) . ?
C4 C3 1.345(18) 16 ?
C4 H4 0.9500 . ?
N5 C7 1.460(10) . ?
N5 C8 1.468(10) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O3 C6 1.18(3) . ?
C6 O4 1.24(3) . ?
C6 H6 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
O3 Cd1 N1 110.5(6) . . ?
O3 Cd1 N3 89.7(6) . 9 ?
N1 Cd1 N3 152.3(4) . 9 ?
O3 Cd1 O1 85.2(5) . . ?
N1 Cd1 O1 83.7(4) . . ?
N3 Cd1 O1 79.3(4) 9 . ?
O3 Cd1 O1 132.1(5) . 9_554 ?
N1 Cd1 O1 88.0(3) . 9_554 ?
N3 Cd1 O1 92.1(4) 9 9_554 ?
O1 Cd1 O1 142.0(3) . 9_554 ?
O3 Cd1 O2 80.3(5) . 9_554 ?
N1 Cd1 O2 100.6(5) . 9_554 ?
N3 Cd1 O2 101.4(6) 9 9_554 ?
O1 Cd1 O2 165.5(4) . 9_554 ?
O1 Cd1 O2 52.4(4) 9_554 9_554 ?
C1 O1 Cd1 125.2(8) . . ?
C1 O1 Cd1 94.1(8) . 5 ?
Cd1 O1 Cd1 121.4(4) . 5 ?
C1 O2 Cd1 93.6(9) . 5 ?
N2 N1 C5 107.4(9) . . ?
N2 N1 Cd1 119.4(8) . . ?
C5 N1 Cd1 132.6(8) . . ?
N3 N2 N1 106.7(10) . . ?
N2 N3 N4 112.4(10) . . ?
N2 N3 Cd1 120.9(8) . 5_554 ?
N4 N3 Cd1 126.8(8) . 5_554 ?
C5 N4 N3 103.7(10) . . ?
O2 C1 O1 119.8(13) . . ?
O2 C1 C2 120.1(13) . . ?
O1 C1 C2 119.8(12) . . ?
C4 C2 C3 117.4(12) . . ?
C4 C2 C1 119.5(11) . . ?
C3 C2 C1 123.0(11) . . ?
C4 C3 C2 117.9(11) 16 . ?
C4 C3 C5 119.2(11) 16 . ?
C2 C3 C5 122.9(11) . . ?
C3 C4 C2 124.5(12) 16 . ?
C3 C4 H4 117.7 16 . ?
C2 C4 H4 117.7 . . ?
N4 C5 N1 109.8(10) . . ?
N4 C5 C3 124.6(11) . . ?
N1 C5 C3 125.6(11) . . ?
C7 N5 C8 109.7(10) . . ?
C7 N5 H5A 109.7 . . ?
C8 N5 H5A 109.7 . . ?
C7 N5 H5B 109.7 . . ?
C8 N5 H5B 109.7 . . ?
H5A N5 H5B 108.2 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 O3 Cd1 121.7(18) . . ?
O3 C6 O4 123(3) . . ?
O3 C6 H6 118.5 . . ?
O4 C6 H6 118.5 . . ?

_refine_diff_density_max         2.643
_refine_diff_density_min         -2.656
_refine_diff_density_rms         0.276



