# Supplementary Information (SI) for Dalton Transactions.
# 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 2222406'
loop_
_audit_author_name
_audit_author_address
'Li Li'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2022-11-27 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2022-11-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18 Cd Cl N2 O7, H2 O'
_chemical_formula_sum            'C23 H20 Cd Cl N2 O8'
_chemical_formula_weight         600.26
_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'
Cl Cl 0.1484 0.1585 '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      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                   10.3601(9)
_cell_length_b                   11.2364(11)
_cell_length_c                   12.0547(12)
_cell_angle_alpha                71.233(2)
_cell_angle_beta                 79.299(3)
_cell_angle_gamma                74.139(3)
_cell_volume                     1270.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7791
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.628
_cell_measurement_theta_min      2.870
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.2
_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  0.0460
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7768
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.382
_diffrn_reflns_theta_min         1.967
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4928
_reflns_number_total             5726
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v6.02A (Bruker, 2001)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0926P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1351
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Rotating group:
 O4(H4A,H4B)
2.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8A), C11(H11), C12(H12), C14(H14), C17(H17),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24)
2.e Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_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 1.12232(2) 0.10291(2) 0.65472(2) 0.02885(11) Uani 1 1 d . . . . .
Cl1 Cl 1.13636(16) -0.08152(15) 0.84339(12) 0.0648(4) Uani 1 1 d . . . . .
O1 O 0.8698(3) 0.0903(3) 0.6346(3) 0.0369(6) Uani 1 1 d . . . . .
O2 O 0.2117(3) 0.2691(3) 0.6819(3) 0.0422(7) Uani 1 1 d . . . . .
O3 O 0.9131(3) 0.2371(3) 0.7033(3) 0.0405(7) Uani 1 1 d . . . . .
O4 O 1.2315(3) -0.0549(3) 0.5473(3) 0.0403(7) Uani 1 1 d . . . . .
H4A H 1.301261 -0.032153 0.501157 0.060 Uiso 1 1 d GR . . . .
H4B H 1.178588 -0.054322 0.498890 0.060 Uiso 1 1 d GR . . . .
O5 O 0.5756(3) 0.8977(3) 0.6307(3) 0.0427(7) Uani 1 1 d . . . . .
H5A H 0.611502 0.817645 0.655493 0.064 Uiso 1 1 d G . . . .
H5B H 0.608935 0.920022 0.559179 0.064 Uiso 1 1 d G . . . .
O6 O 0.3646(3) 0.1029(3) 0.6404(3) 0.0435(7) Uani 1 1 d . . . . .
O7 O 0.3618(3) 0.6764(3) 0.6539(3) 0.0511(8) Uani 1 1 d . . . . .
O8 O 0.5853(3) 0.6563(3) 0.6498(4) 0.0646(11) Uani 1 1 d . . . . .
H8 H 0.560738 0.730955 0.653165 0.097 Uiso 1 1 calc GR . . . .
N1 N 1.0869(3) 0.2431(3) 0.4583(3) 0.0339(7) Uani 1 1 d . . . . .
C1 C 0.8316(3) 0.1919(3) 0.6690(3) 0.0293(7) Uani 1 1 d . . . . .
N2 N 0.8049(4) 0.7432(4) -0.0325(3) 0.0461(9) Uani 1 1 d . . . . .
C3 C 0.4125(4) 0.4076(3) 0.6604(3) 0.0288(7) Uani 1 1 d . . . . .
H3 H 0.323255 0.453975 0.658101 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4450(4) 0.2762(3) 0.6637(3) 0.0273(7) Uani 1 1 d . . . . .
C5 C 0.6837(4) 0.2653(3) 0.6673(3) 0.0296(7) Uani 1 1 d . . . . .
C6 C 0.6499(4) 0.3970(3) 0.6651(4) 0.0313(8) Uani 1 1 d . . . . .
H6 H 0.717228 0.436623 0.666734 0.038 Uiso 1 1 calc R . . . .
C7 C 0.9751(4) 0.3053(4) 0.2804(4) 0.0370(8) Uani 1 1 d . . . . .
H7 H 0.935363 0.280766 0.230634 0.044 Uiso 1 1 calc R . . . .
C8 C 0.5814(4) 0.2068(3) 0.6656(3) 0.0283(7) Uani 1 1 d . . . . .
H8A H 0.603363 0.120793 0.665768 0.034 Uiso 1 1 calc R . . . .
C9 C 0.5139(4) 0.4689(3) 0.6605(4) 0.0315(8) Uani 1 1 d . . . . .
C10 C 0.3334(4) 0.2123(4) 0.6626(3) 0.0290(7) Uani 1 1 d . . . . .
C11 C 1.0305(4) 0.2136(4) 0.3795(4) 0.0368(9) Uani 1 1 d . . . . .
H11 H 1.028818 0.127781 0.392555 0.044 Uiso 1 1 calc R . . . .
C12 C 1.0397(4) 0.4663(4) 0.3364(4) 0.0384(9) Uani 1 1 d . . . . .
H12 H 1.044706 0.551064 0.324166 0.046 Uiso 1 1 calc R . . . .
C13 C 0.9801(4) 0.4359(4) 0.2567(3) 0.0319(8) Uani 1 1 d . . . . .
C14 C 1.0919(4) 0.3686(4) 0.4350(4) 0.0370(9) Uani 1 1 d . . . . .
H14 H 1.131403 0.390870 0.486368 0.044 Uiso 1 1 calc R . . . .
C15 C 0.4783(4) 0.6109(4) 0.6550(4) 0.0367(9) Uani 1 1 d . . . . .
C16 C 0.9221(4) 0.5404(4) 0.1528(4) 0.0357(8) Uani 1 1 d . . . . .
C17 C 0.9055(5) 0.7568(5) 0.0157(4) 0.0499(11) Uani 1 1 d . . . . .
H17 H 0.934765 0.833445 -0.012387 0.060 Uiso 1 1 calc R . . . .
C18 C 0.6121(5) 0.9348(4) -0.0615(4) 0.0462(11) Uani 1 1 d . . . . .
C19 C 0.9662(5) 0.6572(4) 0.1074(4) 0.0447(10) Uani 1 1 d . . . . .
H19 H 1.036343 0.667611 0.138950 0.054 Uiso 1 1 calc R . . . .
C20 C 0.8165(5) 0.5291(4) 0.0991(4) 0.0448(10) Uani 1 1 d . . . . .
H20 H 0.784677 0.453843 0.125812 0.054 Uiso 1 1 calc R . . . .
C21 C 0.7318(6) 0.8575(5) -0.1242(4) 0.0545(12) Uani 1 1 d . . . . .
H21A H 0.699907 0.827096 -0.178571 0.065 Uiso 1 1 calc R . . . .
H21B H 0.793038 0.912021 -0.168818 0.065 Uiso 1 1 calc R . . . .
C22 C 0.7608(5) 0.6309(5) 0.0063(4) 0.0500(11) Uani 1 1 d . . . . .
H22 H 0.693008 0.622434 -0.029567 0.060 Uiso 1 1 calc R . . . .
C23 C 0.6296(6) 1.0052(6) 0.0066(5) 0.0685(16) Uani 1 1 d . . . . .
H23 H 0.716397 1.009576 0.012190 0.082 Uiso 1 1 calc R . . . .
C24 C 0.4804(6) 0.9294(6) -0.0679(5) 0.0637(14) Uani 1 1 d . . . . .
H24 H 0.465762 0.882005 -0.113073 0.076 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 2.5325(13) . ?
Cd1 O2 2.430(3) 1_655 ?
Cd1 O3 2.372(3) . ?
Cd1 O4 2.436(3) . ?
Cd1 O6 2.484(3) 1_655 ?
Cd1 N1 2.414(3) . ?
O1 C1 1.276(5) . ?
O2 Cd1 2.430(3) 1_455 ?
O2 C10 1.263(4) . ?
O3 C1 1.281(4) . ?
O4 H4A 0.8702 . ?
O4 H4B 0.8699 . ?
O5 H5A 0.8498 . ?
O5 H5B 0.8506 . ?
O6 Cd1 2.484(3) 1_455 ?
O6 C10 1.284(5) . ?
O7 C15 1.230(5) . ?
O8 H8 0.8200 . ?
O8 C15 1.325(5) . ?
N1 C11 1.367(5) . ?
N1 C14 1.360(5) . ?
C1 C5 1.530(5) . ?
N2 C17 1.348(6) . ?
N2 C21 1.520(5) . ?
N2 C22 1.370(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.411(5) . ?
C3 C9 1.405(5) . ?
C4 C8 1.415(5) . ?
C4 C10 1.523(5) . ?
C5 C6 1.417(5) . ?
C5 C8 1.397(5) . ?
C6 H6 0.9300 . ?
C6 C9 1.422(5) . ?
C7 H7 0.9300 . ?
C7 C11 1.400(6) . ?
C7 C13 1.415(5) . ?
C8 H8A 0.9300 . ?
C9 C15 1.519(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.403(5) . ?
C12 C14 1.409(6) . ?
C13 C16 1.502(5) . ?
C14 H14 0.9300 . ?
C16 C19 1.415(6) . ?
C16 C20 1.422(6) . ?
C17 H17 0.9300 . ?
C17 C19 1.395(6) . ?
C18 C21 1.533(7) . ?
C18 C23 1.373(7) . ?
C18 C24 1.399(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C22 1.397(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.401(8) 2_675 ?
C24 C23 1.401(8) 2_675 ?
C24 H24 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
O2 Cd1 Cl1 107.90(8) 1_655 . ?
O2 Cd1 O4 128.40(10) 1_655 . ?
O2 Cd1 O6 53.75(9) 1_655 1_655 ?
O3 Cd1 Cl1 99.65(9) . . ?
O3 Cd1 O2 82.47(9) . 1_655 ?
O3 Cd1 O4 144.18(10) . . ?
O3 Cd1 O6 136.16(9) . 1_655 ?
O3 Cd1 N1 82.38(11) . . ?
O4 Cd1 Cl1 88.22(8) . . ?
O4 Cd1 O6 77.54(10) . 1_655 ?
O6 Cd1 Cl1 92.54(9) 1_655 . ?
N1 Cd1 Cl1 165.51(9) . . ?
N1 Cd1 O2 86.58(11) . 1_655 ?
N1 Cd1 O4 82.10(10) . . ?
N1 Cd1 O6 95.84(11) . 1_655 ?
C10 O2 Cd1 93.9(2) . 1_455 ?
C1 O3 Cd1 100.5(2) . . ?
Cd1 O4 H4A 110.3 . . ?
Cd1 O4 H4B 110.2 . . ?
H4A O4 H4B 103.5 . . ?
H5A O5 H5B 104.5 . . ?
C10 O6 Cd1 90.9(2) . 1_455 ?
C15 O8 H8 109.5 . . ?
C11 N1 Cd1 123.4(3) . . ?
C14 N1 Cd1 117.7(3) . . ?
C14 N1 C11 116.9(3) . . ?
O1 C1 O3 122.6(3) . . ?
O1 C1 C5 119.4(3) . . ?
O3 C1 C5 118.0(3) . . ?
C17 N2 C21 119.6(4) . . ?
C17 N2 C22 120.9(4) . . ?
C22 N2 C21 119.3(4) . . ?
C4 C3 H3 119.7 . . ?
C9 C3 H3 119.7 . . ?
C9 C3 C4 120.6(3) . . ?
C3 C4 C8 119.3(3) . . ?
C3 C4 C10 119.5(3) . . ?
C8 C4 C10 121.2(3) . . ?
C6 C5 C1 119.0(3) . . ?
C8 C5 C1 121.8(3) . . ?
C8 C5 C6 119.2(3) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C9 120.4(3) . . ?
C9 C6 H6 119.8 . . ?
C11 C7 H7 120.4 . . ?
C11 C7 C13 119.3(4) . . ?
C13 C7 H7 120.4 . . ?
C4 C8 H8A 119.4 . . ?
C5 C8 C4 121.2(3) . . ?
C5 C8 H8A 119.4 . . ?
C3 C9 C6 119.4(3) . . ?
C3 C9 C15 120.2(3) . . ?
C6 C9 C15 120.4(3) . . ?
O2 C10 O6 121.4(3) . . ?
O2 C10 C4 119.2(3) . . ?
O6 C10 C4 119.4(3) . . ?
N1 C11 C7 123.6(3) . . ?
N1 C11 H11 118.2 . . ?
C7 C11 H11 118.2 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C14 120.0(4) . . ?
C14 C12 H12 120.0 . . ?
C7 C13 C16 122.6(4) . . ?
C12 C13 C7 117.3(4) . . ?
C12 C13 C16 120.1(3) . . ?
N1 C14 C12 122.9(4) . . ?
N1 C14 H14 118.5 . . ?
C12 C14 H14 118.5 . . ?
O7 C15 O8 124.1(4) . . ?
O7 C15 C9 122.8(4) . . ?
O8 C15 C9 113.0(3) . . ?
C19 C16 C13 121.2(4) . . ?
C19 C16 C20 117.1(4) . . ?
C20 C16 C13 121.7(4) . . ?
N2 C17 H17 119.6 . . ?
N2 C17 C19 120.7(4) . . ?
C19 C17 H17 119.6 . . ?
C23 C18 C21 122.0(5) . . ?
C23 C18 C24 118.0(5) . . ?
C24 C18 C21 119.9(5) . . ?
C16 C19 H19 119.7 . . ?
C17 C19 C16 120.7(4) . . ?
C17 C19 H19 119.7 . . ?
C16 C20 H20 120.0 . . ?
C22 C20 C16 120.0(4) . . ?
C22 C20 H20 120.0 . . ?
N2 C21 C18 108.9(4) . . ?
N2 C21 H21A 109.9 . . ?
N2 C21 H21B 109.9 . . ?
C18 C21 H21A 109.9 . . ?
C18 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N2 C22 C20 120.7(4) . . ?
N2 C22 H22 119.7 . . ?
C20 C22 H22 119.7 . . ?
C18 C23 H23 119.3 . . ?
C18 C23 C24 121.5(5) . 2_675 ?
C24 C23 H23 119.3 2_675 . ?
C18 C24 C23 120.5(5) . 2_675 ?
C18 C24 H24 119.8 . . ?
C23 C24 H24 119.8 2_675 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 127.4 29.8 6H2O

_olex2_submission_special_instructions 'No special instructions were received'
