# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2282157'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;
_audit_creation_date             2022-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 Cd N10 O2, 2(N O3)'
_chemical_formula_sum            'C22 H22 Cd N12 O8'
_chemical_formula_weight         694.91
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5220(15)
_cell_length_b                   10.5289(15)
_cell_length_c                   13.8101(19)
_cell_angle_alpha                90
_cell_angle_beta                 104.454(2)
_cell_angle_gamma                90
_cell_volume                     1340.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2371
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.178
_cell_measurement_theta_min      2.462
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0708 before and 0.0295 after correction.
The Ratio of minimum to maximum transmission is 0.8778.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.792
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2245
_reflns_number_total             3115
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      0.838
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1272
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.03153(15) Uani 1 2 d S . P . .
O1 O 0.3856(3) 0.4669(3) 0.33294(19) 0.0423(7) Uani 1 1 d . . . . .
H1A H 0.405566 0.392682 0.315916 0.063 Uiso 1 1 d R U . . .
H1B H 0.421627 0.516382 0.296816 0.063 Uiso 1 1 d R U . . .
N1 N 0.5556(3) 0.2863(3) 0.5373(2) 0.0367(7) Uani 1 1 d . . . . .
N2 N 0.5836(3) 0.1032(3) 0.6185(2) 0.0321(6) Uani 1 1 d . . . . .
N3 N 0.5903(3) -0.2194(3) 0.7165(2) 0.0416(7) Uani 1 1 d . . . . .
N4 N 0.3869(3) -0.0813(3) 0.8823(2) 0.0339(6) Uani 1 1 d . . . . .
N5 N 0.2207(3) -0.0372(3) 0.9627(2) 0.0358(7) Uani 1 1 d . . . . .
C1 C 0.5079(4) 0.2134(3) 0.5991(3) 0.0378(8) Uani 1 1 d . . . . .
H1 H 0.431161 0.234677 0.626425 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6678(4) 0.2193(4) 0.5152(3) 0.0407(8) Uani 1 1 d . . . . .
H2 H 0.722853 0.247577 0.472487 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6870(4) 0.1079(4) 0.5634(3) 0.0410(8) Uani 1 1 d . . . . .
H3 H 0.755685 0.046155 0.560488 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5577(4) 0.0006(3) 0.6782(3) 0.0302(7) Uani 1 1 d . . . . .
C5 C 0.6103(4) -0.1184(3) 0.6640(3) 0.0355(8) Uani 1 1 d . . . . .
H5 H 0.661842 -0.128177 0.615453 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5154(4) -0.2046(3) 0.7857(3) 0.0384(8) Uani 1 1 d . . . . .
H6 H 0.498677 -0.275085 0.821911 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4622(3) -0.0884(3) 0.8051(3) 0.0322(7) Uani 1 1 d . . . . .
C8 C 0.4831(4) 0.0184(3) 0.7517(3) 0.0328(8) Uani 1 1 d . . . . .
H8 H 0.448954 0.097846 0.764421 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2666(4) -0.0144(3) 0.8818(3) 0.0341(8) Uani 1 1 d . . . . .
H9 H 0.221457 0.040903 0.831044 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4191(4) -0.1531(4) 0.9683(3) 0.0442(9) Uani 1 1 d . . . . .
H10 H 0.495720 -0.209793 0.988564 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3169(4) -0.1243(4) 1.0175(3) 0.0417(9) Uani 1 1 d . . . . .
H11 H 0.312071 -0.158121 1.078792 0.050 Uiso 1 1 calc R U . . .
O2 O 0.5512(4) 0.3625(4) 0.8068(3) 0.0871(12) Uani 1 1 d . . . . .
O3 O 0.4091(9) 0.4925(4) 0.8530(5) 0.118(2) Uani 1 1 d . . . . .
O4 O 0.3569(4) 0.2946(4) 0.8347(3) 0.0917(12) Uani 1 1 d . . . . .
N6 N 0.4393(4) 0.3840(4) 0.8338(3) 0.0581(10) 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 O1 2.319(3) . ?
Cd1 O1 2.319(3) 3_666 ?
Cd1 N1 2.339(3) 3_666 ?
Cd1 N1 2.339(3) . ?
Cd1 N5 2.318(3) 2_556 ?
Cd1 N5 2.318(3) 4_665 ?
O1 H1A 0.8508 . ?
O1 H1B 0.8510 . ?
N1 C1 1.310(4) . ?
N1 C2 1.377(4) . ?
N2 C1 1.356(4) . ?
N2 C3 1.388(4) . ?
N2 C4 1.418(4) . ?
N3 C5 1.327(4) . ?
N3 C6 1.338(4) . ?
N4 C7 1.427(4) . ?
N4 C9 1.344(4) . ?
N4 C10 1.376(4) . ?
N5 C9 1.319(5) . ?
N5 C11 1.381(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.338(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(4) . ?
C4 C8 1.389(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.376(5) . ?
C7 C8 1.386(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.353(5) . ?
C11 H11 0.9300 . ?
O2 N6 1.234(5) . ?
O3 N6 1.223(5) . ?
O4 N6 1.228(5) . ?

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 Cd1 O1 180.0 . 3_666 ?
O1 Cd1 N1 84.33(10) . 3_666 ?
O1 Cd1 N1 95.67(10) 3_666 3_666 ?
O1 Cd1 N1 84.33(10) 3_666 . ?
O1 Cd1 N1 95.67(10) . . ?
N1 Cd1 N1 180.00(15) . 3_666 ?
N5 Cd1 O1 91.78(10) 2_556 3_666 ?
N5 Cd1 O1 88.22(11) 4_665 3_666 ?
N5 Cd1 O1 88.22(11) 2_556 . ?
N5 Cd1 O1 91.78(10) 4_665 . ?
N5 Cd1 N1 92.49(11) 4_665 . ?
N5 Cd1 N1 92.49(11) 2_556 3_666 ?
N5 Cd1 N1 87.51(11) 4_665 3_666 ?
N5 Cd1 N1 87.51(11) 2_556 . ?
N5 Cd1 N5 180.00(4) 4_665 2_556 ?
Cd1 O1 H1A 109.3 . . ?
Cd1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.4 . . ?
C1 N1 Cd1 127.7(2) . . ?
C1 N1 C2 105.0(3) . . ?
C2 N1 Cd1 126.1(2) . . ?
C1 N2 C3 106.0(3) . . ?
C1 N2 C4 127.3(3) . . ?
C3 N2 C4 126.6(3) . . ?
C5 N3 C6 118.2(3) . . ?
C9 N4 C7 127.6(3) . . ?
C9 N4 C10 107.4(3) . . ?
C10 N4 C7 124.8(3) . . ?
C9 N5 Cd1 131.9(3) . 2_546 ?
C9 N5 C11 105.7(3) . . ?
C11 N5 Cd1 120.3(2) . 2_546 ?
N1 C1 N2 112.1(3) . . ?
N1 C1 H1 123.9 . . ?
N2 C1 H1 123.9 . . ?
N1 C2 H2 124.6 . . ?
C3 C2 N1 110.9(3) . . ?
C3 C2 H2 124.6 . . ?
N2 C3 H3 127.0 . . ?
C2 C3 N2 106.0(3) . . ?
C2 C3 H3 127.0 . . ?
C5 C4 N2 119.1(3) . . ?
C5 C4 C8 119.7(3) . . ?
C8 C4 N2 121.1(3) . . ?
N3 C5 C4 122.8(3) . . ?
N3 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N3 C6 H6 119.0 . . ?
N3 C6 C7 122.1(3) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 N4 118.0(3) . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 N4 121.4(3) . . ?
C4 C8 H8 121.7 . . ?
C7 C8 C4 116.6(3) . . ?
C7 C8 H8 121.7 . . ?
N4 C9 H9 124.4 . . ?
N5 C9 N4 111.3(3) . . ?
N5 C9 H9 124.4 . . ?
N4 C10 H10 127.0 . . ?
C11 C10 N4 106.1(3) . . ?
C11 C10 H10 127.0 . . ?
N5 C11 H11 125.2 . . ?
C10 C11 N5 109.6(3) . . ?
C10 C11 H11 125.2 . . ?
O3 N6 O2 120.3(6) . . ?
O3 N6 O4 121.9(6) . . ?
O4 N6 O2 117.7(5) . . ?

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
Cd1 N1 C1 N2 -167.4(2) . . . . ?
Cd1 N1 C2 C3 167.9(3) . . . . ?
Cd1 N5 C9 N4 -163.3(2) 2_546 . . . ?
Cd1 N5 C11 C10 165.0(3) 2_546 . . . ?
N1 C2 C3 N2 -0.1(4) . . . . ?
N2 C4 C5 N3 -179.8(3) . . . . ?
N2 C4 C8 C7 179.3(3) . . . . ?
N3 C6 C7 N4 -178.3(3) . . . . ?
N3 C6 C7 C8 0.9(5) . . . . ?
N4 C7 C8 C4 -179.9(3) . . . . ?
N4 C10 C11 N5 0.8(4) . . . . ?
C1 N1 C2 C3 -0.2(4) . . . . ?
C1 N2 C3 C2 0.2(4) . . . . ?
C1 N2 C4 C5 158.4(4) . . . . ?
C1 N2 C4 C8 -22.9(5) . . . . ?
C2 N1 C1 N2 0.3(4) . . . . ?
C3 N2 C1 N1 -0.4(4) . . . . ?
C3 N2 C4 C5 -17.7(5) . . . . ?
C3 N2 C4 C8 161.1(3) . . . . ?
C4 N2 C1 N1 -177.1(3) . . . . ?
C4 N2 C3 C2 177.0(3) . . . . ?
C5 N3 C6 C7 -1.5(5) . . . . ?
C5 C4 C8 C7 -1.9(5) . . . . ?
C6 N3 C5 C4 0.3(5) . . . . ?
C6 C7 C8 C4 0.8(5) . . . . ?
C7 N4 C9 N5 175.4(3) . . . . ?
C7 N4 C10 C11 -175.7(3) . . . . ?
C8 C4 C5 N3 1.4(5) . . . . ?
C9 N4 C7 C6 -139.7(4) . . . . ?
C9 N4 C7 C8 41.0(5) . . . . ?
C9 N4 C10 C11 -1.0(4) . . . . ?
C9 N5 C11 C10 -0.2(4) . . . . ?
C10 N4 C7 C6 33.9(5) . . . . ?
C10 N4 C7 C8 -145.4(4) . . . . ?
C10 N4 C9 N5 0.9(4) . . . . ?
C11 N5 C9 N4 -0.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
