# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_201203e
_database_code_depnum_ccdc_archive 'CCDC 2095374'
loop_
_audit_author_name
_audit_author_address
'Jing Li'
;Liaocheng university
China
;
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-10-27 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            'C15 H5 Cd2 N7 O8'
_chemical_formula_weight         636.06

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3887(7)
_cell_length_b                   10.3405(9)
_cell_length_c                   11.1345(11)
_cell_angle_alpha                80.6520(10)
_cell_angle_beta                 89.883(2)
_cell_angle_gamma                80.6270(10)
_cell_volume                     940.00(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1024
_cell_measurement_theta_min      2.9615
_cell_measurement_theta_max      28.1815

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.326
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  0.658
_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                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4623
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.024
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_full        25.014
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             3258
_reflns_number_gt                2751
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3258
_refine_ls_number_parameters     298
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0945
_refine_ls_wR_factor_ref         0.2999
_refine_ls_wR_factor_gt          0.2783
_refine_ls_goodness_of_fit_ref   1.315
_refine_ls_restrained_S_all      1.312
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.002

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
O3W O 0.284(5) 0.061(4) 0.978(4) 0.36(3) Uani 1 1 d . . . . .
H3WC H 0.2764 0.1435 0.9810 0.435 Uiso 1 1 d R U . . .
H3WD H 0.3188 0.0470 0.9091 0.435 Uiso 1 1 d R U . . .
N7 N 0.135(3) 1.0959(16) 1.1374(19) 0.102(6) Uani 1 1 d . . . . .
N5 N -0.0649(12) 0.6852(10) 1.2944(8) 0.036(2) Uani 1 1 d . . . . .
C4 C -0.1249(15) 0.7133(14) 1.4002(14) 0.049(3) Uani 1 1 d . U . . .
H4 H -0.1756 0.6529 1.4513 0.059 Uiso 1 1 calc R U . . .
C3 C -0.1091(18) 0.8384(16) 1.4323(13) 0.058(4) Uani 1 1 d . U . . .
H3 H -0.1501 0.8547 1.5071 0.070 Uiso 1 1 calc R U . . .
N6 N -0.0446(15) 0.9312(11) 1.3699(11) 0.050(3) Uani 1 1 d . . . . .
C2 C 0.0143(16) 0.9007(12) 1.2624(11) 0.039(2) Uani 1 1 d . U . . .
C1 C 0.0137(15) 0.7787(11) 1.2226(10) 0.033(2) Uani 1 1 d . U . . .
O3 O 0.8261(12) 0.4357(9) 0.3982(8) 0.047(2) Uani 1 1 d . . . . .
O4 O 0.7964(11) 0.2546(9) 0.3263(8) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.7781(15) 0.3265(11) 0.4114(10) 0.037(2) Uani 1 1 d . U . . .
O6 O 0.3979(13) -0.0186(9) 0.7661(9) 0.056(3) Uani 1 1 d . . . . .
N1 N 0.1902(13) 0.7969(11) 1.0440(9) 0.043(3) Uani 1 1 d . . . . .
C5 C 0.0739(16) 0.7403(12) 1.1091(11) 0.039(3) Uani 1 1 d . U . . .
N4 N 0.0371(11) 0.6403(9) 1.0629(8) 0.030(2) Uani 1 1 d . . . . .
Cd1 Cd 0.40688(10) 0.76181(7) 0.80273(7) 0.0326(4) Uani 1 1 d . . . . .
Cd2 Cd 0.09069(9) 0.51587(8) 0.79720(7) 0.0326(4) Uani 1 1 d . . . . .
O1 O 0.3671(10) 0.4477(9) 0.8424(8) 0.041(2) Uani 1 1 d . . . . .
O5 O 0.5932(14) -0.1070(8) 0.6601(10) 0.055(3) Uani 1 1 d . . . . .
O2 O 0.5384(10) 0.5703(8) 0.7475(8) 0.0396(19) Uani 1 1 d . . . . .
N3 N 0.1225(13) 0.6330(10) 0.9623(9) 0.038(2) Uani 1 1 d . . . . .
C13 C 0.5009(14) 0.2257(11) 0.7294(10) 0.034(2) Uani 1 1 d . U . . .
H13 H 0.4369 0.2064 0.7961 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4779(11) 0.4632(10) 0.7682(10) 0.028(2) Uani 1 1 d . U . . .
N2 N 0.2156(12) 0.7258(10) 0.9513(9) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.6396(14) 0.3835(10) 0.5965(10) 0.032(2) Uani 1 1 d . U . . .
H9 H 0.6698 0.4671 0.5788 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5141(16) -0.0095(12) 0.6964(11) 0.035(2) Uani 1 1 d . U . . .
C8 C 0.5427(14) 0.3547(11) 0.6994(10) 0.032(2) Uani 1 1 d . U . . .
C12 C 0.5558(15) 0.1274(10) 0.6589(9) 0.034(2) Uani 1 1 d . U . . .
C10 C 0.6907(12) 0.2894(10) 0.5214(10) 0.031(2) Uani 1 1 d . U . . .
C11 C 0.6523(13) 0.1587(10) 0.5536(10) 0.031(2) Uani 1 1 d . U . . .
H11 H 0.6894 0.0937 0.5068 0.038 Uiso 1 1 calc R U . . .
O2W O -0.1570(12) 0.6399(10) 0.7372(11) 0.060(3) Uani 1 1 d . . . . .
O1W O 0.6069(12) 0.7359(11) 0.9485(9) 0.057(3) Uani 1 1 d . . . . .
C6 C 0.082(2) 1.0087(14) 1.1893(15) 0.061(4) 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
O3W H3WC 0.8500 . ?
O3W H3WD 0.8500 . ?
N7 C6 1.14(2) . ?
N5 C4 1.337(17) . ?
N5 C1 1.401(14) . ?
N5 Cd2 2.499(10) 2_567 ?
C4 C3 1.42(2) . ?
C4 H4 0.9300 . ?
C3 N6 1.28(2) . ?
C3 H3 0.9300 . ?
N6 C2 1.359(17) . ?
C2 C1 1.403(16) . ?
C2 C6 1.462(19) . ?
C1 C5 1.451(17) . ?
O3 C14 1.247(15) . ?
O3 Cd2 2.286(8) 2_666 ?
O4 C14 1.291(15) . ?
O4 Cd1 2.277(9) 2_666 ?
C14 C10 1.456(15) . ?
O6 C15 1.251(15) . ?
O6 Cd1 2.229(9) 1_545 ?
N1 N2 1.359(14) . ?
N1 C5 1.366(15) . ?
C5 N4 1.307(15) . ?
N4 N3 1.334(13) . ?
N4 Cd2 2.433(8) 2_567 ?
Cd1 O6 2.229(9) 1_565 ?
Cd1 O4 2.277(9) 2_666 ?
Cd1 O2 2.280(8) . ?
Cd1 O1W 2.290(9) . ?
Cd1 N2 2.331(9) . ?
Cd1 O5 2.605(11) 1_565 ?
Cd1 C15 2.753(11) 1_565 ?
Cd2 O3 2.286(8) 2_666 ?
Cd2 O2W 2.295(10) . ?
Cd2 O1 2.342(9) . ?
Cd2 N3 2.398(10) . ?
Cd2 N4 2.434(8) 2_567 ?
Cd2 N5 2.499(10) 2_567 ?
O1 C7 1.255(12) . ?
O5 C15 1.238(17) . ?
O5 Cd1 2.605(10) 1_545 ?
O2 C7 1.279(12) . ?
N3 N2 1.323(13) . ?
C13 C12 1.402(16) . ?
C13 C8 1.422(16) . ?
C13 H13 0.9300 . ?
C7 C8 1.490(15) . ?
C9 C10 1.399(15) . ?
C9 C8 1.423(16) . ?
C9 H9 0.9300 . ?
C15 C12 1.507(15) . ?
C15 Cd1 2.753(11) 1_545 ?
C12 C11 1.447(15) . ?
C10 C11 1.429(15) . ?
C11 H11 0.9300 . ?

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
H3WC O3W H3WD 108.7 . . ?
C4 N5 C1 118.4(10) . . ?
C4 N5 Cd2 126.4(8) . 2_567 ?
C1 N5 Cd2 115.1(7) . 2_567 ?
N5 C4 C3 118.1(13) . . ?
N5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N6 C3 C4 127.4(13) . . ?
N6 C3 H3 116.3 . . ?
C4 C3 H3 116.3 . . ?
C3 N6 C2 113.4(11) . . ?
N6 C2 C1 124.9(12) . . ?
N6 C2 C6 113.2(12) . . ?
C1 C2 C6 121.9(12) . . ?
N5 C1 C2 117.6(10) . . ?
N5 C1 C5 114.6(10) . . ?
C2 C1 C5 127.6(11) . . ?
C14 O3 Cd2 108.7(7) . 2_666 ?
C14 O4 Cd1 123.7(8) . 2_666 ?
O3 C14 O4 120.4(11) . . ?
O3 C14 C10 117.4(10) . . ?
O4 C14 C10 122.0(10) . . ?
C15 O6 Cd1 100.8(8) . 1_545 ?
N2 N1 C5 102.9(9) . . ?
N4 C5 N1 111.5(10) . . ?
N4 C5 C1 124.9(11) . . ?
N1 C5 C1 123.2(11) . . ?
C5 N4 N3 107.0(8) . . ?
C5 N4 Cd2 114.8(7) . 2_567 ?
N3 N4 Cd2 134.8(7) . 2_567 ?
O6 Cd1 O4 99.3(4) 1_565 2_666 ?
O6 Cd1 O2 141.8(3) 1_565 . ?
O4 Cd1 O2 86.3(3) 2_666 . ?
O6 Cd1 O1W 91.8(4) 1_565 . ?
O4 Cd1 O1W 168.6(3) 2_666 . ?
O2 Cd1 O1W 86.7(4) . . ?
O6 Cd1 N2 105.1(4) 1_565 . ?
O4 Cd1 N2 83.4(3) 2_666 . ?
O2 Cd1 N2 113.1(3) . . ?
O1W Cd1 N2 91.2(3) . . ?
O6 Cd1 O5 53.0(3) 1_565 1_565 ?
O4 Cd1 O5 102.7(3) 2_666 1_565 ?
O2 Cd1 O5 88.8(3) . 1_565 ?
O1W Cd1 O5 86.1(3) . 1_565 ?
N2 Cd1 O5 157.7(3) . 1_565 ?
O6 Cd1 C15 26.5(4) 1_565 1_565 ?
O4 Cd1 C15 103.2(3) 2_666 1_565 ?
O2 Cd1 C15 115.3(3) . 1_565 ?
O1W Cd1 C15 87.9(4) . 1_565 ?
N2 Cd1 C15 131.4(4) . 1_565 ?
O5 Cd1 C15 26.5(3) 1_565 1_565 ?
O3 Cd2 O2W 88.7(4) 2_666 . ?
O3 Cd2 O1 84.0(3) 2_666 . ?
O2W Cd2 O1 163.7(3) . . ?
O3 Cd2 N3 127.3(3) 2_666 . ?
O2W Cd2 N3 93.5(4) . . ?
O1 Cd2 N3 79.6(3) . . ?
O3 Cd2 N4 144.2(3) 2_666 2_567 ?
O2W Cd2 N4 90.7(4) . 2_567 ?
O1 Cd2 N4 103.7(3) . 2_567 ?
N3 Cd2 N4 88.4(3) . 2_567 ?
O3 Cd2 N5 75.6(3) 2_666 2_567 ?
O2W Cd2 N5 98.6(4) . 2_567 ?
O1 Cd2 N5 93.6(3) . 2_567 ?
N3 Cd2 N5 154.5(3) . 2_567 ?
N4 Cd2 N5 69.2(3) 2_567 2_567 ?
C7 O1 Cd2 125.0(8) . . ?
C15 O5 Cd1 83.4(8) . 1_545 ?
C7 O2 Cd1 120.8(6) . . ?
N2 N3 N4 108.2(9) . . ?
N2 N3 Cd2 120.4(7) . . ?
N4 N3 Cd2 130.1(7) . . ?
C12 C13 C8 120.3(10) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O1 C7 O2 122.6(10) . . ?
O1 C7 C8 119.8(9) . . ?
O2 C7 C8 117.5(8) . . ?
N3 N2 N1 110.2(8) . . ?
N3 N2 Cd1 126.7(7) . . ?
N1 N2 Cd1 123.0(7) . . ?
C10 C9 C8 121.7(9) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
O5 C15 O6 122.6(11) . . ?
O5 C15 C12 120.8(11) . . ?
O6 C15 C12 116.5(11) . . ?
O5 C15 Cd1 70.1(7) . 1_545 ?
O6 C15 Cd1 52.7(6) . 1_545 ?
C12 C15 Cd1 168.4(9) . 1_545 ?
C9 C8 C13 119.4(10) . . ?
C9 C8 C7 119.1(9) . . ?
C13 C8 C7 121.3(10) . . ?
C13 C12 C11 119.7(9) . . ?
C13 C12 C15 118.7(10) . . ?
C11 C12 C15 121.6(10) . . ?
C9 C10 C11 118.8(10) . . ?
C9 C10 C14 119.9(9) . . ?
C11 C10 C14 121.3(10) . . ?
C10 C11 C12 120.1(9) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N7 C6 C2 176.5(19) . . ?

_refine_diff_density_max         2.447
_refine_diff_density_min         -4.507
_refine_diff_density_rms         0.362



