# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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
_database_code_depnum_ccdc_archive 'CCDC 2122596'
loop_
_audit_author_name
_audit_author_address
'Yuwei Dong'
;Shenyang Normal University
China
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 Cd Cl2 N2 O'
_chemical_formula_sum            'C18 H14 Cd Cl2 N2 O'
_chemical_formula_weight         457.61
_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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0895(2)
_cell_length_b                   8.7415(2)
_cell_length_c                   13.3578(3)
_cell_angle_alpha                108.358(2)
_cell_angle_beta                 96.423(2)
_cell_angle_gamma                97.449(2)
_cell_volume                     877.17(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.293
_cell_measurement_theta_min      3.533
_shelx_estimated_absorpt_T_max   0.105
_shelx_estimated_absorpt_T_min   0.091
_exptl_absorpt_coefficient_mu    12.827
_exptl_absorpt_correction_T_max  0.030
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7440
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.293
_diffrn_reflns_theta_min         3.533
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2919
_reflns_number_total             3102
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.985
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.040
_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)+(0.0896P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1234
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.87394(3) 0.39312(3) 0.08659(2) 0.03756(16) Uani 1 1 d . . . . .
Cl1 Cl 0.72426(17) 0.54022(18) 0.22160(11) 0.0613(3) Uani 1 1 d . . . . .
Cl2 Cl 0.83480(13) 0.58709(12) -0.03760(8) 0.0423(3) Uani 1 1 d . . . . .
O1 O 1.0809(4) 0.3904(4) 0.2665(3) 0.0468(8) Uani 1 1 d . . . . .
N1 N 0.6881(5) 0.1868(4) -0.0505(3) 0.0402(8) Uani 1 1 d . . . . .
N2 N 0.8837(4) 0.1335(4) 0.1145(3) 0.0357(7) Uani 1 1 d . . . . .
C1 C 0.6921(6) 0.0335(5) -0.0512(3) 0.0368(9) Uani 1 1 d . . . . .
C2 C 0.5951(6) -0.1020(6) -0.1293(4) 0.0447(10) Uani 1 1 d . . . . .
H2 H 0.603723 -0.206752 -0.128568 0.054 Uiso 1 1 calc R . . . .
C3 C 0.4850(7) -0.0804(6) -0.2087(4) 0.0526(12) Uani 1 1 d . . . . .
H3 H 0.416559 -0.169543 -0.261463 0.063 Uiso 1 1 calc R . . . .
C4 C 0.4797(7) 0.0777(7) -0.2073(4) 0.0566(13) Uani 1 1 d . . . . .
H4 H 0.407765 0.096530 -0.259837 0.068 Uiso 1 1 calc R . . . .
C5 C 0.5823(7) 0.2079(7) -0.1270(4) 0.0509(12) Uani 1 1 d . . . . .
H5 H 0.577194 0.313715 -0.126634 0.061 Uiso 1 1 calc R . . . .
C6 C 0.8006(6) 0.0132(5) 0.0372(3) 0.0389(9) Uani 1 1 d . . . . .
H6 H 0.808834 -0.092208 0.036694 0.047 Uiso 1 1 calc R . . . .
C7 C 0.9669(7) -0.0449(6) 0.2175(4) 0.0542(13) Uani 1 1 d . . . . .
H7 H 0.898069 -0.136240 0.166869 0.065 Uiso 1 1 calc R . . . .
C8 C 1.0771(5) 0.2424(5) 0.2818(3) 0.0364(9) Uani 1 1 d . . . . .
C9 C 1.1687(6) 0.2243(6) 0.3715(4) 0.0458(10) Uani 1 1 d . . . . .
H9 H 1.236902 0.314537 0.423467 0.055 Uiso 1 1 calc R . . . .
C10 C 1.1571(7) 0.0720(7) 0.3822(5) 0.0598(14) Uani 1 1 d . . . . .
H10 H 1.216682 0.059522 0.441991 0.072 Uiso 1 1 calc R . . . .
C11 C 1.0585(8) -0.0613(7) 0.3053(5) 0.0666(17) Uani 1 1 d . . . . .
H11 H 1.053478 -0.164058 0.312617 0.080 Uiso 1 1 calc R . . . .
C12 C 0.9760(5) 0.1068(5) 0.2034(3) 0.0371(9) Uani 1 1 d . . . . .
C13 C 1.1831(6) 0.5265(5) 0.3440(3) 0.0397(10) Uani 1 1 d . . . . .
C14 C 1.3482(6) 0.5672(6) 0.3340(4) 0.0485(11) Uani 1 1 d . . . . .
H14 H 1.392839 0.504529 0.276656 0.058 Uiso 1 1 calc R . . . .
C15 C 1.4468(7) 0.7029(7) 0.4106(4) 0.0520(12) Uani 1 1 d . . . . .
H15 H 1.558681 0.732912 0.404215 0.062 Uiso 1 1 calc R . . . .
C16 C 1.3822(7) 0.7950(6) 0.4968(4) 0.0499(12) Uani 1 1 d . . . . .
H16 H 1.450777 0.884769 0.548884 0.060 Uiso 1 1 calc R . . . .
C17 C 1.2165(7) 0.7533(6) 0.5050(4) 0.0508(12) Uani 1 1 d . . . . .
H17 H 1.172119 0.815779 0.562471 0.061 Uiso 1 1 calc R . . . .
C18 C 1.1144(6) 0.6182(6) 0.4280(4) 0.0452(11) Uani 1 1 d . . . . .
H18 H 1.001501 0.590026 0.433035 0.054 Uiso 1 1 calc R . . . .


_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 Cl1 2.4090(13) . ?
Cd1 Cl2 2.5140(11) 2_765 ?
Cd1 Cl2 2.7424(10) . ?
Cd1 N1 2.338(4) . ?
Cd1 N2 2.423(3) . ?
O1 C8 1.369(5) . ?
O1 C13 1.396(5) . ?
N1 C1 1.341(6) . ?
N1 C5 1.333(6) . ?
N2 C6 1.265(6) . ?
N2 C12 1.429(5) . ?
C1 C2 1.380(6) . ?
C1 C6 1.462(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C11 1.373(7) . ?
C7 C12 1.391(6) . ?
C8 C9 1.400(6) . ?
C8 C12 1.395(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.367(8) . ?
C11 H11 0.9300 . ?
C13 C14 1.370(7) . ?
C13 C18 1.378(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(7) . ?
C18 H18 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
Cl1 Cd1 Cl2 94.87(4) . . ?
Cl1 Cd1 Cl2 139.04(4) . 2_765 ?
Cl1 Cd1 N2 105.29(9) . . ?
Cl2 Cd1 Cl2 81.86(3) 2_765 . ?
N1 Cd1 Cl1 110.93(10) . . ?
N1 Cd1 Cl2 86.40(9) . . ?
N1 Cd1 Cl2 109.59(10) . 2_765 ?
N1 Cd1 N2 70.93(12) . . ?
N2 Cd1 Cl2 93.19(9) . 2_765 ?
N2 Cd1 Cl2 153.76(9) . . ?
Cd1 Cl2 Cd1 98.14(3) 2_765 . ?
C8 O1 C13 117.4(3) . . ?
C1 N1 Cd1 115.7(3) . . ?
C5 N1 Cd1 126.2(3) . . ?
C5 N1 C1 118.1(4) . . ?
C6 N2 Cd1 112.8(3) . . ?
C6 N2 C12 120.1(4) . . ?
C12 N2 Cd1 127.1(3) . . ?
N1 C1 C2 122.7(4) . . ?
N1 C1 C6 117.4(4) . . ?
C2 C1 C6 119.9(4) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.0(4) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.4(5) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C1 122.5(4) . . ?
N2 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
C11 C7 H7 119.7 . . ?
C11 C7 C12 120.7(5) . . ?
C12 C7 H7 119.7 . . ?
O1 C8 C9 122.7(4) . . ?
O1 C8 C12 117.0(3) . . ?
C12 C8 C9 120.3(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C7 C11 H11 119.7 . . ?
C10 C11 C7 120.7(5) . . ?
C10 C11 H11 119.7 . . ?
C7 C12 N2 123.9(4) . . ?
C7 C12 C8 118.4(4) . . ?
C8 C12 N2 117.7(4) . . ?
C14 C13 O1 119.3(4) . . ?
C14 C13 C18 121.6(4) . . ?
C18 C13 O1 119.1(4) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.5(5) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(5) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(5) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 118.9(4) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?

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 C2 -177.3(4) . . . . ?
Cd1 N1 C1 C6 4.7(5) . . . . ?
Cd1 N1 C5 C4 178.1(4) . . . . ?
Cd1 N2 C6 C1 -8.1(5) . . . . ?
Cd1 N2 C12 C7 175.6(4) . . . . ?
Cd1 N2 C12 C8 -2.4(6) . . . . ?
O1 C8 C9 C10 179.2(5) . . . . ?
O1 C8 C12 N2 -0.7(6) . . . . ?
O1 C8 C12 C7 -178.8(5) . . . . ?
O1 C13 C14 C15 179.4(4) . . . . ?
O1 C13 C18 C17 179.9(4) . . . . ?
N1 C1 C2 C3 -2.0(7) . . . . ?
N1 C1 C6 N2 2.6(7) . . . . ?
C1 N1 C5 C4 -1.0(7) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C2 C1 C6 N2 -175.3(4) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 N1 0.4(9) . . . . ?
C5 N1 C1 C2 1.8(7) . . . . ?
C5 N1 C1 C6 -176.1(5) . . . . ?
C6 N2 C12 C7 -7.4(7) . . . . ?
C6 N2 C12 C8 174.6(4) . . . . ?
C6 C1 C2 C3 175.9(4) . . . . ?
C8 O1 C13 C14 89.6(5) . . . . ?
C8 O1 C13 C18 -91.4(5) . . . . ?
C8 C9 C10 C11 0.8(9) . . . . ?
C9 C8 C12 N2 179.1(4) . . . . ?
C9 C8 C12 C7 1.0(7) . . . . ?
C9 C10 C11 C7 -1.3(11) . . . . ?
C11 C7 C12 N2 -179.6(5) . . . . ?
C11 C7 C12 C8 -1.6(8) . . . . ?
C12 N2 C6 C1 174.5(4) . . . . ?
C12 C7 C11 C10 1.7(10) . . . . ?
C12 C8 C9 C10 -0.6(8) . . . . ?
C13 O1 C8 C9 0.8(7) . . . . ?
C13 O1 C8 C12 -179.3(4) . . . . ?
C13 C14 C15 C16 1.0(7) . . . . ?
C14 C13 C18 C17 -1.1(7) . . . . ?
C14 C15 C16 C17 -1.6(8) . . . . ?
C15 C16 C17 C18 0.8(7) . . . . ?
C16 C17 C18 C13 0.5(7) . . . . ?
C18 C13 C14 C15 0.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
