# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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_CSMCRI-14
_database_code_depnum_ccdc_archive 'CCDC 2111954'
loop_
_audit_author_name
_audit_author_address
'Subhadip Neogi'
;CSIR CSMCRI
India
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2021-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C20 H16 Cd N8 O5'
_chemical_formula_sum            'C20 H16 Cd N8 O5'
_chemical_formula_weight         560.81
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.762(3)
_cell_length_b                   11.619(3)
_cell_length_c                   13.482(4)
_cell_angle_alpha                72.923(8)
_cell_angle_beta                 78.124(9)
_cell_angle_gamma                67.674(8)
_cell_volume                     1482.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12729
_cell_measurement_temperature    103.15
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.38
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_absorpt_coefficient_mu    0.774
_exptl_crystal_density_diffrn    1.2565
_exptl_crystal_F_000             558.6269
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12729
_diffrn_reflns_theta_full        27.2583
_diffrn_reflns_theta_max         27.26
_diffrn_reflns_theta_min         2.38
_diffrn_ambient_temperature      103.15
_diffrn_measured_fraction_theta_full 0.9728
_diffrn_measured_fraction_theta_max 0.9728
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5184
_reflns_number_total             6449
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.0483
_refine_diff_density_min         -1.3075
_refine_diff_density_rms         0.1632
_refine_ls_d_res_high            0.7759
_refine_ls_d_res_low             8.5675
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0375
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.0375
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0908P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1676
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00J(H00J), C00Q(H00Q), C00O(H00O), C00T(H00T), C00S(H00S),
 C00N(H00N), C00U(H00U), C010(H010), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N00Y(H00a,H00b), N00X(H00f,H00g)
;
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_refinement_flags_posn
Cd01 Cd 0.25614(3) 0.36760(3) 0.73886(2) 0.02790(15) Uani 1.000000 .
O002 O 0.2310(3) 0.2424(3) 0.6237(3) 0.0334(7) Uani 1.000000 .
O003 O 0.0233(3) 0.4268(3) 0.7758(3) 0.0381(8) Uani 1.000000 .
O004 O 0.4286(3) 0.2514(3) 0.6358(3) 0.0351(7) Uani 1.000000 .
O005 O 0.2524(4) 0.4725(4) 0.8637(3) 0.0453(9) Uani 1.000000 .
O006 O 0.4536(4) 0.3846(4) 0.7903(3) 0.0491(9) Uani 1.000000 .
N00Y N 0.2368(14) 0.6189(17) 0.9843(12) 0.243(9) Uani 1.000000 .
H00a H 0.1999(14) 0.6133(17) 0.9342(12) 0.291(10) Uiso 1.000000 R
H00b H 0.1882(14) 0.6694(17) 1.0261(12) 0.291(10) Uiso 1.000000 R
N007 N 0.2173(4) 0.5389(4) 0.5906(3) 0.0348(9) Uani 1.000000 .
N008 N 0.1174(4) 0.7389(4) 0.2163(3) 0.0358(9) Uani 1.000000 .
N009 N 0.1291(4) 0.8189(4) 0.1194(3) 0.0353(9) Uani 1.000000 .
N00A N 0.2523(4) 0.8386(4) 0.2194(3) 0.0331(9) Uani 1.000000 .
C00E C 0.3161(5) 0.6467(5) 0.4360(4) 0.0408(12) Uani 1.000000 .
H00E H 0.3913(5) 0.6718(5) 0.4013(4) 0.0490(14) Uiso 1.000000 R
N00B N 0.2692(5) 1.1769(4) -0.1315(3) 0.0443(11) Uani 1.000000 .
C00G C 0.3574(5) 0.2042(4) 0.6053(3) 0.0313(10) Uani 1.000000 .
C00K C 0.3796(6) 0.4405(5) 0.8564(4) 0.0368(11) Uani 1.000000 .
C00I C 0.4386(5) 0.4740(5) 0.9310(4) 0.0361(11) Uani 1.000000 .
C00J C 0.3182(5) 0.5747(5) 0.5362(4) 0.0407(12) Uani 1.000000 .
H00J H 0.3979(5) 0.5488(5) 0.5689(4) 0.0488(15) Uiso 1.000000 R
C00H C 0.1908(5) 0.7526(4) 0.2749(4) 0.0335(10) Uani 1.000000 .
C00D C 0.4286(5) 0.1008(4) 0.5497(3) 0.0315(10) Uani 1.000000 .
C00L C 0.2084(5) 0.8789(4) 0.1232(3) 0.0338(10) Uani 1.000000 .
C00F C 0.2023(5) 0.6826(4) 0.3853(4) 0.0331(10) Uani 1.000000 .
N00 N 0.3366(6) 0.8861(5) 0.2495(4) 0.0483(13) Uani 1.000000 .
C00M C 0.2397(6) 0.9777(4) 0.0352(4) 0.0395(12) Uani 1.000000 .
C00R C 0.3594(6) 0.5547(6) 0.9962(5) 0.0488(14) Uani 1.000000 .
C00Q C 0.5681(5) 0.0593(5) 0.5328(4) 0.0391(11) Uani 1.000000 .
H00Q H 0.6153(5) 0.1002(5) 0.5549(4) 0.0469(13) Uiso 1.000000 R
C00O C 0.0931(5) 0.6491(5) 0.4409(4) 0.0393(12) Uani 1.000000 .
H00O H 0.0117(5) 0.6759(5) 0.4102(4) 0.0472(14) Uiso 1.000000 R
C00T C 0.1915(9) 1.0038(7) -0.0539(5) 0.069(2) Uani 1.000000 .
H00T H 0.1438(9) 0.9536(7) -0.0618(5) 0.082(3) Uiso 1.000000 R
C00S C 0.4230(6) 0.5793(6) 1.0634(4) 0.0454(13) Uani 1.000000 .
H00S H 0.3696(6) 0.6349(6) 1.1073(4) 0.0545(15) Uiso 1.000000 R
C00N C 0.1050(5) 0.5754(5) 0.5423(4) 0.0396(11) Uani 1.000000 .
H00N H 0.0312(5) 0.5493(5) 0.5796(4) 0.0475(14) Uiso 1.000000 R
C00P C 0.3584(5) 0.0410(5) 0.5160(4) 0.0404(11) Uani 1.000000 .
N00X N 0.2236(11) 0.0795(13) 0.5290(11) 0.179(6) Uani 1.000000 .
H00f H 0.1771(11) 0.1432(13) 0.5591(11) 0.215(7) Uiso 1.000000 R
H00g H 0.1813(11) 0.0411(13) 0.5076(11) 0.215(7) Uiso 1.000000 R
C00U C 0.2084(8) 1.1028(6) -0.1364(5) 0.0612(18) Uani 1.000000 .
H00U H 0.1733(8) 1.1167(6) -0.1997(5) 0.073(2) Uiso 1.000000 R
C010 C 0.310(2) 1.1545(13) -0.0445(8) 0.222(10) Uani 1.000000 .
H010 H 0.346(2) 1.2137(13) -0.0351(8) 0.266(12) Uiso 1.000000 R
C3 C 0.309(2) 1.0521(15) 0.0376(8) 0.224(10) Uani 1.000000 .
H3 H 0.356(2) 1.0338(15) 0.0959(8) 0.269(12) Uiso 1.000000 R
H00c H 0.292(6) 0.926(5) 0.298(5) 0.037(18) Uiso 1.000000 .
H00d H 0.457(10) 0.819(9) 0.254(7) 0.12(3) Uiso 1.000000 .


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
Cd01 O002 2.529(3) . ?
Cd01 O003 2.319(3) . ?
Cd01 O004 2.310(3) . ?
Cd01 O005 2.337(3) . ?
Cd01 O006 2.458(4) . ?
Cd01 N007 2.347(4) . ?
Cd01 N00B 2.361(4) 1_546 ?
O002 C00G 1.255(6) . ?
O004 C00G 1.279(5) . ?
O005 C00K 1.266(7) . ?
O006 C00K 1.227(6) . ?
N00Y H00a 0.8800 . ?
N00Y H00b 0.8800 . ?
N00Y C00R 1.262(13) . ?
N007 C00J 1.314(6) . ?
N007 C00N 1.356(6) . ?
N008 N009 1.377(5) . ?
N008 C00H 1.304(6) . ?
N009 C00L 1.308(6) . ?
N00A C00H 1.362(6) . ?
N00A C00L 1.362(5) . ?
N00A N00 1.399(6) . ?
C00E H00E 0.9500 . ?
C00E C00J 1.364(6) . ?
C00E C00F 1.389(6) . ?
N00B C00U 1.286(7) . ?
N00B C010 1.259(8) . ?
C00G C00D 1.478(7) . ?
C00K C00I 1.498(6) . ?
C00I C00R 1.395(8) . ?
C00I C00S 1.388(8) 2_667 ?
C00J H00J 0.9500 . ?
C00H C00F 1.477(6) . ?
C00D C00Q 1.383(7) . ?
C00D C00P 1.409(6) . ?
C00L C00M 1.473(6) . ?
C00F C00O 1.381(7) . ?
N00 H00c 0.87(6) . ?
N00 H00d 1.24(10) . ?
C00M C00T 1.314(7) . ?
C00M C3 1.346(10) . ?
C00R C00S 1.388(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C00P 1.397(7) 2_656 ?
C00O H00O 0.9500 . ?
C00O C00N 1.386(6) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.385(7) . ?
C00S H00S 0.9500 . ?
C00N H00N 0.9500 . ?
C00P N00X 1.335(12) . ?
N00X H00f 0.8800 . ?
N00X H00g 0.8800 . ?
C00U H00U 0.9500 . ?
C010 H010 0.9500 . ?
C010 C3 1.370(10) . ?
C3 H3 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
O003 Cd01 O002 85.45(11) . . ?
O004 Cd01 O002 54.09(11) . . ?
O004 Cd01 O003 139.48(11) . . ?
O005 Cd01 O002 170.75(12) . . ?
O005 Cd01 O003 87.32(13) . . ?
O005 Cd01 O004 133.15(13) . . ?
O006 Cd01 O002 132.97(12) . . ?
O006 Cd01 O003 141.28(12) . . ?
O006 Cd01 O004 79.20(12) . . ?
O006 Cd01 O005 53.96(13) . . ?
N007 Cd01 O002 84.78(13) . . ?
N007 Cd01 O003 86.91(13) . . ?
N007 Cd01 O004 87.16(14) . . ?
N007 Cd01 O005 100.59(14) . . ?
N007 Cd01 O006 99.48(14) . . ?
N00B Cd01 O002 82.86(13) 1_546 . ?
N00B Cd01 O003 87.07(15) 1_546 . ?
N00B Cd01 O004 89.70(15) 1_546 . ?
N00B Cd01 O005 91.02(14) 1_546 . ?
N00B Cd01 O006 92.67(14) 1_546 . ?
N00B Cd01 N007 166.64(14) 1_546 . ?
C00G O002 Cd01 87.2(3) . . ?
C00G O004 Cd01 96.7(3) . . ?
C00K O005 Cd01 94.3(3) . . ?
C00K O006 Cd01 89.6(3) . . ?
H00b N00Y H00a 120.0 . . ?
C00R N00Y H00a 120.0 . . ?
C00R N00Y H00b 120.0 . . ?
C00J N007 Cd01 120.0(3) . . ?
C00N N007 Cd01 120.1(3) . . ?
C00N N007 C00J 117.0(4) . . ?
C00H N008 N009 107.4(4) . . ?
C00L N009 N008 107.5(4) . . ?
C00L N00A C00H 104.9(4) . . ?
N00 N00A C00H 130.8(4) . . ?
N00 N00A C00L 124.2(4) . . ?
C00J C00E H00E 120.5(3) . . ?
C00F C00E H00E 120.5(3) . . ?
C00F C00E C00J 119.0(5) . . ?
C00U N00B Cd01 121.1(3) . 1_564 ?
C010 N00B Cd01 122.5(4) . 1_564 ?
C010 N00B C00U 114.8(5) . . ?
O004 C00G O002 121.3(4) . . ?
C00D C00G O002 120.7(4) . . ?
C00D C00G O004 118.0(4) . . ?
O006 C00K O005 121.8(4) . . ?
C00I C00K O005 117.9(5) . . ?
C00I C00K O006 120.3(5) . . ?
C00R C00I C00K 122.5(5) . . ?
C00S C00I C00K 118.6(5) 2_667 . ?
C00S C00I C00R 118.9(4) 2_667 . ?
C00E C00J N007 124.4(4) . . ?
H00J C00J N007 117.8(2) . . ?
H00J C00J C00E 117.8(3) . . ?
N00A C00H N008 110.2(4) . . ?
C00F C00H N008 123.0(4) . . ?
C00F C00H N00A 126.7(4) . . ?
C00Q C00D C00G 119.1(4) . . ?
C00P C00D C00G 121.8(4) . . ?
C00P C00D C00Q 119.1(5) . . ?
N00A C00L N009 110.0(4) . . ?
C00M C00L N009 123.4(4) . . ?
C00M C00L N00A 126.7(4) . . ?
C00H C00F C00E 124.3(4) . . ?
C00O C00F C00E 118.2(4) . . ?
C00O C00F C00H 117.5(4) . . ?
H00c N00 N00A 109(4) . . ?
H00d N00 N00A 118(4) . . ?
H00d N00 H00c 121(5) . . ?
C00T C00M C00L 119.1(4) . . ?
C3 C00M C00L 126.1(5) . . ?
C3 C00M C00T 114.6(5) . . ?
C00I C00R N00Y 121.1(6) . . ?
C00S C00R N00Y 119.7(7) . . ?
C00S C00R C00I 118.4(5) . . ?
H00Q C00Q C00D 119.0(3) . . ?
C00P C00Q C00D 121.9(4) 2_656 . ?
C00P C00Q H00Q 119.0(3) 2_656 . ?
H00O C00O C00F 120.7(3) . . ?
C00N C00O C00F 118.6(4) . . ?
C00N C00O H00O 120.7(3) . . ?
H00T C00T C00M 119.2(3) . . ?
C00U C00T C00M 121.6(5) . . ?
C00U C00T H00T 119.2(4) . . ?
C00R C00S C00I 122.8(5) . 2_667 ?
H00S C00S C00I 118.6(3) . 2_667 ?
H00S C00S C00R 118.6(4) . . ?
C00O C00N N007 122.8(4) . . ?
H00N C00N N007 118.6(3) . . ?
H00N C00N C00O 118.6(3) . . ?
C00Q C00P C00D 119.0(5) 2_656 . ?
N00X C00P C00D 121.1(6) . . ?
N00X C00P C00Q 119.9(6) . 2_656 ?
H00f N00X C00P 120.0 . . ?
H00g N00X C00P 120.0 . . ?
H00g N00X H00f 120.0 . . ?
C00T C00U N00B 123.2(5) . . ?
H00U C00U N00B 118.4(3) . . ?
H00U C00U C00T 118.4(3) . . ?
H010 C010 N00B 117.2(4) . . ?
C3 C010 N00B 125.6(8) . . ?
C3 C010 H010 117.2(5) . . ?
C010 C3 C00M 119.5(8) . . ?
H3 C3 C00M 120.2(4) . . ?
H3 C3 C010 120.2(6) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.025 0.042 0.458 570.0 54.5
_platon_squeeze_details          
; ?
;

_olex2_submission_special_instructions 'No special instructions were received'
