# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_admantilo_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2505167'
loop_
_audit_author_name
_audit_author_address
'Avelino Martin Alonso'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2025-11-24 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2025-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
pilar.gomez@uah.es
avelino.martin@uah.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H27 N8, Cl, 4(H2 O)'
_chemical_formula_sum            'C17 H35 Cl N8 O4'
_chemical_formula_weight         450.98
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.8791(19)
_cell_length_b                   10.8879(9)
_cell_length_c                   9.3284(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.304(3)
_cell_angle_gamma                90
_cell_volume                     2149.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1218 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.8902.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bloc
_exptl_crystal_F_000             968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.1200
1.00 0.00 -1.00 0.1770
1.00 0.00 1.00 0.0860
-1.00 0.00 -1.00 0.1510
1.00 1.00 -1.00 0.1370
-1.00 -1.00 1.00 0.0850
-1.00 -1.00 0.00 0.1380
1.00 1.00 0.00 0.1520
-1.00 -1.00 -1.00 0.1640
1.00 1.00 1.00 0.1230
0.00 -1.00 0.00 0.1330
0.00 1.00 0.00 0.1370
-1.00 0.00 0.00 0.0950
1.00 0.00 0.00 0.1310

_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.262
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28584
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         3.441
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2160
_reflns_number_total             2450
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
;
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.115
_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)+(0.0290P)²+3.3238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
N1 N 0.54353(6) 0.31292(12) 0.72977(16) 0.0214(3) Uani 1 1 d . . . . .
N2 N 0.66038(6) 0.09221(12) 0.67808(16) 0.0241(3) Uani 1 1 d . . . . .
N3 N 0.66080(7) 0.28299(13) 0.53808(16) 0.0259(3) Uani 1 1 d . . . . .
N4 N 0.71660(6) 0.27365(12) 0.81965(16) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.52711(8) 0.43431(15) 0.7376(2) 0.0265(4) Uani 1 1 d . . . . .
H1 H 0.5517(10) 0.499(2) 0.730(2) 0.032(5) Uiso 1 1 d . . . . .
C2 C 0.500000 0.2412(2) 0.750000 0.0215(4) Uani 1 2 d S T P . .
H2 H 0.500000 0.157(3) 0.750000 0.022(6) Uiso 1 2 d S . P . .
C3 C 0.60098(7) 0.27157(14) 0.70820(18) 0.0198(3) Uani 1 1 d . . . . .
C4 C 0.66012(7) 0.31496(15) 0.84482(19) 0.0220(3) Uani 1 1 d . . . . .
H4A H 0.6610(8) 0.2776(17) 0.942(2) 0.021(4) Uiso 1 1 d . . . . .
H4B H 0.6605(9) 0.4029(18) 0.851(2) 0.023(5) Uiso 1 1 d . . . . .
C5 C 0.71581(8) 0.32402(16) 0.6737(2) 0.0267(4) Uani 1 1 d . . . . .
H5A H 0.7159(9) 0.4127(19) 0.681(2) 0.027(5) Uiso 1 1 d . . . . .
H5B H 0.7541(10) 0.2969(19) 0.660(2) 0.032(5) Uiso 1 1 d . . . . .
C6 C 0.60258(8) 0.32469(15) 0.55666(19) 0.0239(3) Uani 1 1 d . . . . .
H6A H 0.6033(9) 0.4138(18) 0.559(2) 0.022(5) Uiso 1 1 d . . . . .
H6B H 0.5661(10) 0.2971(18) 0.469(2) 0.028(5) Uiso 1 1 d . . . . .
C7 C 0.66102(9) 0.14738(16) 0.5344(2) 0.0278(4) Uani 1 1 d . . . . .
H7A H 0.6236(10) 0.1182(18) 0.447(2) 0.028(5) Uiso 1 1 d . . . . .
H7B H 0.7002(10) 0.1200(18) 0.523(2) 0.028(5) Uiso 1 1 d . . . . .
C8 C 0.60223(8) 0.13121(14) 0.6991(2) 0.0228(3) Uani 1 1 d . . . . .
H8A H 0.6013(9) 0.0943(17) 0.796(2) 0.022(4) Uiso 1 1 d . . . . .
H8B H 0.5652(9) 0.1031(17) 0.613(2) 0.024(5) Uiso 1 1 d . . . . .
C9 C 0.71569(8) 0.13911(15) 0.8090(2) 0.0257(4) Uani 1 1 d . . . . .
H9A H 0.7159(8) 0.1046(16) 0.907(2) 0.019(4) Uiso 1 1 d . . . . .
H9B H 0.7536(10) 0.1135(18) 0.797(2) 0.027(5) Uiso 1 1 d . . . . .
Cl1 Cl 0.500000 0.09958(6) 0.250000 0.03255(17) Uani 1 2 d S T P . .
O11 O 0.59803(9) 0.15186(13) 0.08857(17) 0.0397(4) Uani 1 1 d . . . . .
H11A H 0.6247(15) 0.092(3) 0.122(4) 0.074(10) Uiso 1 1 d . . . . .
H11B H 0.5696(15) 0.138(3) 0.123(4) 0.073(10) Uiso 1 1 d . . . . .
O10 O 0.63864(7) 0.37880(13) 0.23415(18) 0.0340(3) Uani 1 1 d . . . . .
H10A H 0.6256(14) 0.318(3) 0.185(3) 0.065(9) Uiso 1 1 d . . . . .
H10B H 0.6509(13) 0.354(2) 0.333(3) 0.058(8) Uiso 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
N1 C1 1.383(2) . ?
N1 C2 1.3342(18) . ?
N1 C3 1.4735(19) . ?
N2 C7 1.474(2) . ?
N2 C8 1.479(2) . ?
N2 C9 1.476(2) . ?
N3 C5 1.475(2) . ?
N3 C6 1.478(2) . ?
N3 C7 1.477(2) . ?
N4 C4 1.469(2) . ?
N4 C5 1.462(2) . ?
N4 C9 1.468(2) . ?
C1 C1 1.346(3) 2_656 ?
C1 H1 0.92(2) . ?
C2 H2 0.92(3) . ?
C3 C4 1.539(2) . ?
C3 C6 1.540(2) . ?
C3 C8 1.531(2) . ?
C4 H4A 0.984(19) . ?
C4 H4B 0.959(19) . ?
C5 H5A 0.97(2) . ?
C5 H5B 0.98(2) . ?
C6 H6A 0.971(19) . ?
C6 H6B 0.97(2) . ?
C7 H7A 0.98(2) . ?
C7 H7B 0.99(2) . ?
C8 H8A 0.993(18) . ?
C8 H8B 0.970(19) . ?
C9 H9A 0.989(18) . ?
C9 H9B 0.96(2) . ?
O11 H11A 0.87(3) . ?
O11 H11B 0.84(3) . ?
O10 H10A 0.79(3) . ?
O10 H10B 0.89(3) . ?

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
C1 N1 C3 124.98(13) . . ?
C2 N1 C1 108.62(14) . . ?
C2 N1 C3 126.37(14) . . ?
C7 N2 C8 108.87(13) . . ?
C7 N2 C9 108.05(13) . . ?
C9 N2 C8 108.85(13) . . ?
C5 N3 C6 108.66(13) . . ?
C5 N3 C7 108.26(14) . . ?
C7 N3 C6 108.72(13) . . ?
C5 N4 C4 109.48(13) . . ?
C5 N4 C9 108.44(13) . . ?
C9 N4 C4 109.01(13) . . ?
N1 C1 H1 122.7(13) . . ?
C1 C1 N1 107.20(9) 2_656 . ?
C1 C1 H1 130.0(13) 2_656 . ?
N1 C2 N1 108.36(19) . 2_656 ?
N1 C2 H2 125.82(10) . . ?
N1 C2 H2 125.82(10) 2_656 . ?
N1 C3 C4 110.03(12) . . ?
N1 C3 C6 110.10(12) . . ?
N1 C3 C8 110.42(12) . . ?
C4 C3 C6 108.97(13) . . ?
C8 C3 C4 108.86(13) . . ?
C8 C3 C6 108.43(13) . . ?
N4 C4 C3 108.89(12) . . ?
N4 C4 H4A 107.9(11) . . ?
N4 C4 H4B 109.1(11) . . ?
C3 C4 H4A 109.8(11) . . ?
C3 C4 H4B 110.0(11) . . ?
H4A C4 H4B 111.1(16) . . ?
N3 C5 H5A 110.1(12) . . ?
N3 C5 H5B 108.2(12) . . ?
N4 C5 N3 112.97(13) . . ?
N4 C5 H5A 107.9(12) . . ?
N4 C5 H5B 108.3(12) . . ?
H5A C5 H5B 109.4(17) . . ?
N3 C6 C3 109.18(13) . . ?
N3 C6 H6A 107.4(11) . . ?
N3 C6 H6B 109.4(12) . . ?
C3 C6 H6A 111.4(11) . . ?
C3 C6 H6B 110.3(12) . . ?
H6A C6 H6B 109.2(16) . . ?
N2 C7 N3 112.63(13) . . ?
N2 C7 H7A 108.5(12) . . ?
N2 C7 H7B 107.4(11) . . ?
N3 C7 H7A 109.4(12) . . ?
N3 C7 H7B 108.4(12) . . ?
H7A C7 H7B 110.5(16) . . ?
N2 C8 C3 109.31(13) . . ?
N2 C8 H8A 109.4(11) . . ?
N2 C8 H8B 110.3(11) . . ?
C3 C8 H8A 110.2(11) . . ?
C3 C8 H8B 109.4(11) . . ?
H8A C8 H8B 108.2(15) . . ?
N2 C9 H9A 109.6(11) . . ?
N2 C9 H9B 109.5(12) . . ?
N4 C9 N2 112.76(13) . . ?
N4 C9 H9A 108.7(10) . . ?
N4 C9 H9B 108.0(12) . . ?
H9A C9 H9B 108.1(15) . . ?
H11A O11 H11B 105(3) . . ?
H10A O10 H10B 104(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O11 H11B Cl1 0.84(3) 2.35(4) 3.1915(17) 173(3) . yes
O10 H10A O11 0.79(3) 2.01(3) 2.803(2) 172(3) . yes
O10 H10B N3 0.89(3) 2.00(3) 2.880(2) 168(3) . yes

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
N1 C3 C4 N4 -179.43(12) . . . . ?
N1 C3 C6 N3 179.50(13) . . . . ?
N1 C3 C8 N2 -179.77(12) . . . . ?
C1 N1 C2 N1 0.06(9) . . . 2_656 ?
C1 N1 C3 C4 61.94(19) . . . . ?
C1 N1 C3 C6 -58.2(2) . . . . ?
C1 N1 C3 C8 -177.87(15) . . . . ?
C2 N1 C1 C1 -0.2(2) . . . 2_656 ?
C2 N1 C3 C4 -115.71(14) . . . . ?
C2 N1 C3 C6 124.17(14) . . . . ?
C2 N1 C3 C8 4.5(2) . . . . ?
C3 N1 C1 C1 -178.17(17) . . . 2_656 ?
C3 N1 C2 N1 178.03(17) . . . 2_656 ?
C4 N4 C5 N3 -61.34(17) . . . . ?
C4 N4 C9 N2 61.37(17) . . . . ?
C4 C3 C6 N3 58.74(16) . . . . ?
C4 C3 C8 N2 -58.89(17) . . . . ?
C5 N3 C6 C3 -58.40(16) . . . . ?
C5 N3 C7 N2 57.00(18) . . . . ?
C5 N4 C4 C3 58.93(16) . . . . ?
C5 N4 C9 N2 -57.76(18) . . . . ?
C6 N3 C5 N4 60.78(17) . . . . ?
C6 N3 C7 N2 -60.88(18) . . . . ?
C6 C3 C4 N4 -58.64(16) . . . . ?
C6 C3 C8 N2 59.53(17) . . . . ?
C7 N2 C8 C3 -59.29(17) . . . . ?
C7 N2 C9 N4 57.62(17) . . . . ?
C7 N3 C5 N4 -57.13(18) . . . . ?
C7 N3 C6 C3 59.22(17) . . . . ?
C8 N2 C7 N3 60.81(18) . . . . ?
C8 N2 C9 N4 -60.46(17) . . . . ?
C8 C3 C4 N4 59.44(16) . . . . ?
C8 C3 C6 N3 -59.60(16) . . . . ?
C9 N2 C7 N3 -57.25(18) . . . . ?
C9 N2 C8 C3 58.27(17) . . . . ?
C9 N4 C4 C3 -59.55(16) . . . . ?
C9 N4 C5 N3 57.50(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
