# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_cu_XR2024026_02_01_LM_Ay_0m
_database_code_depnum_ccdc_archive 'CCDC 2418270'
loop_
_audit_author_name
_audit_author_address
'Yongxing Tang'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2025-01-19 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C18 H28 N42 O38'
_chemical_formula_moiety         ?
_chemical_formula_weight         1440.82
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_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.
;

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                   8.6521(11)
_cell_length_b                   28.997(2)
_cell_length_c                   21.0931(19)
_cell_angle_alpha                90
_cell_angle_beta                 100.523(4)
_cell_angle_gamma                90
_cell_volume                     5203.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      3.0475
_cell_measurement_theta_max      68.2815
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      130(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            17903
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         68.399
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4711
_reflns_number_gt                4464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
'Bruker BIS 8.5.0.27 Release/2023-03-20 && ToolAlignment 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+36.3128P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         4711
_refine_ls_number_parameters     491
_refine_ls_number_restraints     1342
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1736
_refine_ls_wR_factor_gt          0.1722
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'

_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_
_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
C1 C 0.6662(4) 0.84551(12) 0.43478(17) 0.0183(7) Uani 1 1 d . U . . .
C2 C 0.9086(4) 0.86346(12) 0.47777(17) 0.0180(7) Uani 1 1 d . U . . .
C3 C 0.7611(4) 0.85531(12) 0.49315(17) 0.0171(7) Uani 1 1 d . U . . .
C4 C 0.5005(4) 0.83248(12) 0.41701(17) 0.0185(7) Uani 1 1 d . U . . .
C5 C 0.4216(4) 0.79251(12) 0.42579(18) 0.0194(7) Uani 1 1 d . U . . .
C6 C 0.2697(4) 0.79886(12) 0.39149(18) 0.0192(7) Uani 1 1 d . U . . .
C7 C 0.3588(4) 0.52416(12) 0.11384(17) 0.0176(7) Uani 1 1 d . U . . .
C8 C 0.4748(4) 0.50705(12) 0.16303(17) 0.0171(7) Uani 1 1 d . U . . .
C9 C 0.4568(4) 0.53211(11) 0.21685(17) 0.0154(7) Uani 1 1 d . U . . .
N1S N 0.7606(4) 0.84787(11) 0.39037(15) 0.0215(6) Uani 1 1 d . U . . .
N2 N 0.9092(4) 0.85927(11) 0.41576(15) 0.0227(7) Uani 1 1 d . U . . .
N3 N 0.2516(4) 0.84008(10) 0.36395(15) 0.0195(6) Uani 1 1 d . U . . .
N4 N 0.3924(3) 0.85952(9) 0.37985(14) 0.0159(6) Uani 1 1 d . U . . .
N5 N 0.7220(4) 0.84282(13) 0.32338(16) 0.0307(8) Uani 1 1 d . U . . .
N6 N 0.6948(4) 0.79817(13) 0.30919(16) 0.0313(8) Uani 1 1 d . U . . .
N7 N 1.0548(3) 0.87854(10) 0.51898(14) 0.0180(6) Uani 1 1 d . U . . .
N8 N 0.7137(3) 0.85211(10) 0.55488(14) 0.0174(6) Uani 1 1 d . U . . .
N9 N 0.4941(4) 0.75222(11) 0.45762(19) 0.0313(8) Uani 1 1 d . U . . .
N10 N 0.1366(4) 0.76853(11) 0.38124(17) 0.0264(7) Uani 1 1 d . U . . .
N11 N 0.4166(4) 0.90160(10) 0.35173(15) 0.0229(7) Uani 1 1 d . U . . .
N12 N 0.4249(3) 0.93464(10) 0.39515(14) 0.0173(6) Uani 1 1 d . U . . .
N13 N 0.3357(3) 0.56124(10) 0.19641(14) 0.0173(6) Uani 1 1 d . U . . .
N14 N 0.2728(4) 0.55669(10) 0.13437(15) 0.0191(6) Uani 1 1 d . U . . .
N15 N 0.3165(4) 0.50926(11) 0.04754(15) 0.0222(7) Uani 1 1 d . U . . .
N16 N 0.5986(3) 0.47402(10) 0.16122(14) 0.0178(6) Uani 1 1 d . U . . .
N17 N 0.2827(4) 0.59685(10) 0.23208(15) 0.0223(7) Uani 1 1 d . U . . .
N18 N 0.2003(4) 0.57842(11) 0.27360(15) 0.0211(7) Uani 1 1 d . U . . .
O1 O 0.6754(4) 0.78909(14) 0.25046(15) 0.0504(10) Uani 1 1 d . U . . .
O2 O 1.1776(3) 0.86742(10) 0.50370(14) 0.0265(6) Uani 1 1 d . U . . .
O3 O 0.8154(3) 0.84370(9) 0.60218(12) 0.0259(6) Uani 1 1 d . U . . .
O4 O 0.4472(4) 0.71463(10) 0.4361(2) 0.0564(10) Uani 1 1 d . U . . .
O5 O 0.1342(4) 0.73700(11) 0.41918(16) 0.0394(8) Uani 1 1 d . U . . .
O6 O 0.4217(4) 0.92802(10) 0.45205(14) 0.0376(8) Uani 1 1 d . U . . .
O7 O 0.6873(3) 0.76779(10) 0.35028(14) 0.0320(7) Uani 1 1 d . U . . .
O8 O 1.0421(3) 0.90265(9) 0.56539(13) 0.0259(6) Uani 1 1 d . U . . .
O9 O 0.5737(3) 0.85699(10) 0.55645(13) 0.0265(6) Uani 1 1 d . U . . .
O10 O 0.6002(4) 0.75839(12) 0.50451(17) 0.0443(9) Uani 1 1 d . U . . .
O11 O 0.0335(3) 0.77578(10) 0.33399(16) 0.0346(7) Uani 1 1 d . U . . .
O12 O 0.4383(3) 0.97473(8) 0.37313(13) 0.0237(6) Uani 1 1 d . U . . .
O13 O 0.2250(4) 0.53302(10) 0.01063(13) 0.0321(7) Uani 1 1 d . U . . .
O14 O 0.6644(3) 0.47405(10) 0.11495(13) 0.0271(6) Uani 1 1 d . U . . .
O15 O 0.1782(3) 0.53655(9) 0.27904(13) 0.0251(6) Uani 1 1 d . U . . .
O16 O 0.3735(4) 0.47285(10) 0.03338(14) 0.0334(7) Uani 1 1 d . U . . .
O17 O 0.6339(3) 0.44867(8) 0.20842(13) 0.0233(6) Uani 1 1 d . U . . .
O18 O 0.1463(3) 0.60747(9) 0.30820(13) 0.0280(6) Uani 1 1 d . U . . .
N1_1 N 0.3956(4) 0.94460(10) 0.57978(14) 0.0196(6) Uani 1 1 d D U . A -1
H1A_1 H 0.440(3) 0.9275(8) 0.5557(12) 0.029 Uiso 1 1 d D U . B -1
H1B_1 H 0.394(4) 0.9307(9) 0.6153(8) 0.029 Uiso 1 1 d D U . C -1
H1C_1 H 0.447(3) 0.9697(6) 0.5875(14) 0.029 Uiso 1 1 d D U . D -1
H1D_1 H 0.3018(15) 0.9505(10) 0.5612(13) 0.029 Uiso 1 1 d D U . E -1
O1_2 O 0.6051(4) 0.81230(11) 0.70608(17) 0.0425(8) Uani 1 1 d D . . F -1
H1A_2 H 0.651(7) 0.8371(12) 0.699(2) 0.064 Uiso 1 1 d D U . G -1
H1B_2 H 0.561(7) 0.8031(18) 0.6689(12) 0.064 Uiso 1 1 d D U . H -1
N1_5 N -0.008(6) 0.86038(19) 0.252(2) 0.022(3) Uani 0.5 1 d DG U P I -1
H1A_5 H -0.042330 0.849811 0.214809 0.034 Uiso 0.5 1 d DG U P I -1
H1B_5 H 0.033526 0.886669 0.249671 0.034 Uiso 0.5 1 d DG U P I -1
H1C_5 H -0.083795 0.862814 0.272911 0.034 Uiso 0.5 1 d DG U P I -1
H1D_5 H 0.060506 0.841833 0.272602 0.034 Uiso 0.5 1 d DG U P I -1
N1_8 N 0.4497(10) 0.6998(3) 0.2663(4) 0.0301(19) Uani 0.453(8) 1 d DG U P J -1
H1A_8 H 0.381798 0.679299 0.270490 0.045 Uiso 0.453(8) 1 d DG U P J -1
H1B_8 H 0.504402 0.706230 0.302900 0.045 Uiso 0.453(8) 1 d DG U P J -1
H1C_8 H 0.509359 0.689777 0.241426 0.045 Uiso 0.453(8) 1 d DG U P J -1
H1D_8 H 0.402558 0.724044 0.249792 0.045 Uiso 0.453(8) 1 d DG U P J -1
N1_7 N 0.3402(8) 0.6845(2) 0.3182(3) 0.0272(16) Uani 0.547(8) 1 d DG U P J -2
H1A_7 H 0.343763 0.655693 0.310822 0.041 Uiso 0.547(8) 1 d DG U P J -2
H1B_7 H 0.245071 0.693211 0.313913 0.041 Uiso 0.547(8) 1 d DG U P J -2
H1C_7 H 0.387665 0.690112 0.356455 0.041 Uiso 0.547(8) 1 d DG U P J -2
H1D_7 H 0.385544 0.699123 0.291581 0.041 Uiso 0.547(8) 1 d DG U P J -2
N1_6 N 0.505(6) 0.9492(2) 0.2549(18) 0.019(3) Uani 0.5 1 d DG U P K -1
H1A_6 H 0.596081 0.938097 0.268547 0.029 Uiso 0.5 1 d DG U P K -1
H1B_6 H 0.470585 0.962032 0.285804 0.029 Uiso 0.5 1 d DG U P K -1
H1C_6 H 0.509878 0.968949 0.225511 0.029 Uiso 0.5 1 d DG U P K -1
H1D_6 H 0.442804 0.927452 0.239347 0.029 Uiso 0.5 1 d DG U P K -1


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
C1 N1S 1.352(5) . ?
C1 C3 1.379(5) . ?
C1 C4 1.463(5) . ?
C2 N2 1.314(5) . ?
C2 C3 1.394(5) . ?
C2 N7 1.464(5) . ?
C3 N8 1.438(5) . ?
C4 N4 1.355(5) . ?
C4 C5 1.375(5) . ?
C5 C6 1.392(5) . ?
C5 N9 1.434(5) . ?
C6 N3 1.326(5) . ?
C6 N10 1.433(5) . ?
C7 N14 1.322(5) . ?
C7 C8 1.396(5) . ?
C7 N15 1.446(5) . ?
C8 C9 1.380(5) . ?
C8 N16 1.443(5) . ?
C9 N13 1.354(5) . ?
C9 C9 1.460(7) 2_655 ?
N1S N2 1.341(4) . ?
N1S N5 1.399(5) . ?
N3 N4 1.329(4) . ?
N4 N11 1.389(4) . ?
N5 N6 1.340(5) . ?
N6 O7 1.246(4) . ?
N6 O1 1.248(4) . ?
N7 O2 1.210(4) . ?
N7 O8 1.224(4) . ?
N8 O9 1.226(4) . ?
N8 O3 1.228(4) . ?
N9 O4 1.221(5) . ?
N9 O10 1.234(5) . ?
N10 O5 1.218(5) . ?
N10 O11 1.229(5) . ?
N11 N12 1.318(4) . ?
N12 O6 1.221(4) . ?
N12 O12 1.265(4) . ?
N13 N14 1.329(4) . ?
N13 N17 1.403(4) . ?
N15 O13 1.217(4) . ?
N15 O16 1.225(4) . ?
N16 O14 1.216(4) . ?
N16 O17 1.230(4) . ?
N17 N18 1.338(4) . ?
N18 O15 1.238(4) . ?
N18 O18 1.259(4) . ?

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
N1S C1 C3 105.8(3) . . ?
N1S C1 C4 121.5(3) . . ?
C3 C1 C4 132.6(3) . . ?
N2 C2 C3 112.7(3) . . ?
N2 C2 N7 117.3(3) . . ?
C3 C2 N7 129.8(3) . . ?
C1 C3 C2 104.4(3) . . ?
C1 C3 N8 125.0(3) . . ?
C2 C3 N8 130.3(3) . . ?
N4 C4 C5 105.0(3) . . ?
N4 C4 C1 122.6(3) . . ?
C5 C4 C1 132.1(3) . . ?
C4 C5 C6 105.3(3) . . ?
C4 C5 N9 124.4(3) . . ?
C6 C5 N9 129.9(3) . . ?
N3 C6 C5 111.8(3) . . ?
N3 C6 N10 117.4(3) . . ?
C5 C6 N10 130.8(3) . . ?
N14 C7 C8 112.4(3) . . ?
N14 C7 N15 118.1(3) . . ?
C8 C7 N15 129.3(3) . . ?
C9 C8 C7 104.5(3) . . ?
C9 C8 N16 124.5(3) . . ?
C7 C8 N16 130.7(3) . . ?
N13 C9 C8 105.3(3) . . ?
N13 C9 C9 122.4(3) . 2_655 ?
C8 C9 C9 132.3(3) . 2_655 ?
N2 N1S C1 113.1(3) . . ?
N2 N1S N5 117.6(3) . . ?
C1 N1S N5 129.2(3) . . ?
C2 N2 N1S 104.0(3) . . ?
C6 N3 N4 104.0(3) . . ?
N3 N4 C4 113.9(3) . . ?
N3 N4 N11 117.9(3) . . ?
C4 N4 N11 127.8(3) . . ?
N6 N5 N1S 109.1(3) . . ?
O7 N6 O1 121.8(4) . . ?
O7 N6 N5 123.9(3) . . ?
O1 N6 N5 114.3(3) . . ?
O2 N7 O8 125.2(3) . . ?
O2 N7 C2 117.9(3) . . ?
O8 N7 C2 116.8(3) . . ?
O9 N8 O3 124.5(3) . . ?
O9 N8 C3 117.6(3) . . ?
O3 N8 C3 117.9(3) . . ?
O4 N9 O10 125.1(4) . . ?
O4 N9 C5 117.8(4) . . ?
O10 N9 C5 117.1(4) . . ?
O5 N10 O11 124.3(3) . . ?
O5 N10 C6 118.1(3) . . ?
O11 N10 C6 117.5(3) . . ?
N12 N11 N4 109.6(3) . . ?
O6 N12 O12 121.7(3) . . ?
O6 N12 N11 124.1(3) . . ?
O12 N12 N11 114.2(3) . . ?
N14 N13 C9 113.9(3) . . ?
N14 N13 N17 119.1(3) . . ?
C9 N13 N17 126.7(3) . . ?
C7 N14 N13 103.9(3) . . ?
O13 N15 O16 125.1(3) . . ?
O13 N15 C7 118.0(3) . . ?
O16 N15 C7 116.8(3) . . ?
O14 N16 O17 124.5(3) . . ?
O14 N16 C8 118.6(3) . . ?
O17 N16 C8 116.8(3) . . ?
N18 N17 N13 108.8(3) . . ?
O15 N18 O18 121.5(3) . . ?
O15 N18 N17 124.2(3) . . ?
O18 N18 N17 114.3(3) . . ?

