# Supplementary Information (SI) for RSC Advances.
# 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_mo_20240928_zh_zd_fb38_310k_0m
_database_code_depnum_ccdc_archive 'CCDC 2410570'
loop_
_audit_author_name
_audit_author_address
Cu-FA
;Qingpu Branch of Zhongshan Hospital Affiliated to Fudan  University
China
;
_audit_update_record             
;
2025-11-16 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2024-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H3 Cu O6, C2 H8 N'
_chemical_formula_sum            'C5 H11 Cu N O6'
_chemical_formula_weight         244.69
_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'
Cu Cu 0.3201 1.2651 '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        'C 1 2/c 1'
_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                   13.661(5)
_cell_length_b                   8.738(4)
_cell_length_c                   8.871(3)
_cell_angle_alpha                90
_cell_angle_beta                 123.790(11)
_cell_angle_gamma                90
_cell_volume                     880.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    310.00
_cell_measurement_theta_max      27.462
_cell_measurement_theta_min      2.942
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.707
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.2130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1549 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8142.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11330
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.942
_diffrn_ambient_temperature      310.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                894
_reflns_number_total             1012
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.090
_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)+(0.0270P)²+0.3105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0535
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.72147(13) 0.46195(19) 0.7246(2) 0.0280(3) Uani 1 1 d . . . . .
H1 H 0.782680 0.515548 0.731588 0.034 Uiso 1 1 calc R U . . .
C2 C 0.500000 0.2142(2) 0.250000 0.0228(4) Uani 1 2 d S T P . .
H2 H 0.499999 0.320657 0.250002 0.027 Uiso 1 2 calc R U P . .
Cu Cu 0.750000 0.250000 0.500000 0.02328(11) Uani 1 2 d S . P . .
O1 O 0.67772(10) 0.51691(14) 0.80331(16) 0.0340(3) Uani 1 1 d . . . . .
O2 O 0.68898(9) 0.33903(14) 0.63626(15) 0.0321(3) Uani 1 1 d . . . . .
O3 O 0.59684(8) 0.14740(13) 0.34087(14) 0.0279(2) Uani 1 1 d . . . . .
C3 C 0.4419(2) 0.2213(2) 0.5842(3) 0.0465(5) Uani 1 1 d . . . . .
H3A H 0.498748 0.154999 0.586564 0.070 Uiso 1 1 calc R U . . .
H3B H 0.408010 0.287059 0.480139 0.070 Uiso 1 1 calc R U . . .
H3C H 0.380966 0.160875 0.577744 0.070 Uiso 1 1 calc R U . . .
N1 N 0.500000 0.3147(2) 0.750000 0.0327(4) Uani 1 2 d S T P . .
H1A H 0.553332 0.374703 0.751913 0.039 Uiso 0.5 1 calc R U P . .
H1B H 0.446665 0.374697 0.748087 0.039 Uiso 0.5 1 calc R U P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0228(7) 0.0294(8) 0.0329(8) 0.0017(6) 0.0163(6) 0.0004(6)
C2 0.0214(10) 0.0213(10) 0.0263(10) 0.000 0.0137(9) 0.000
Cu 0.01457(14) 0.03023(18) 0.02381(15) -0.00529(10) 0.00991(11) -0.00218(9)
O1 0.0329(6) 0.0345(7) 0.0414(6) -0.0081(5) 0.0248(5) -0.0022(5)
O2 0.0286(6) 0.0372(7) 0.0370(6) -0.0103(5) 0.0223(5) -0.0065(5)
O3 0.0157(5) 0.0281(6) 0.0322(5) -0.0018(4) 0.0084(4) -0.0004(4)
C3 0.0475(12) 0.0515(12) 0.0344(9) 0.0001(8) 0.0189(9) -0.0033(9)
N1 0.0278(10) 0.0291(11) 0.0454(11) 0.000 0.0230(9) 0.000

_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
C1 H1 0.9300 . ?
C1 O1 1.2405(19) . ?
C1 O2 1.256(2) . ?
C2 H2 0.9300 . ?
C2 O3 1.2469(15) . ?
C2 O3 1.2469(15) 2_655 ?
Cu O2 1.9702(11) . ?
Cu O2 1.9702(11) 7_656 ?
Cu O3 1.9719(11) . ?
Cu O3 1.9720(11) 7_656 ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 N1 1.470(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?

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 C1 H1 117.7 . . ?
O1 C1 O2 124.65(15) . . ?
O2 C1 H1 117.7 . . ?
O3 C2 H2 117.9 2_655 . ?
O3 C2 H2 117.9 . . ?
O3 C2 O3 124.2(2) 2_655 . ?
O2 Cu O2 180.00(7) . 7_656 ?
O2 Cu O3 88.64(5) 7_656 7_656 ?
O2 Cu O3 91.36(5) 7_656 . ?
O2 Cu O3 91.36(5) . 7_656 ?
O2 Cu O3 88.64(5) . . ?
O3 Cu O3 180.0 . 7_656 ?
C1 O2 Cu 126.68(10) . . ?
C2 O3 Cu 124.87(12) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
C3 N1 C3 112.5(2) 2_656 . ?
C3 N1 H1A 109.1 . . ?
C3 N1 H1A 109.1 2_656 . ?
C3 N1 H1B 109.1 2_656 . ?
C3 N1 H1B 109.1 . . ?
H1A N1 H1B 107.8 . . ?

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
O1 C1 O2 Cu 177.24(12) . . . . ?
O3 C2 O3 Cu -175.16(10) 2_655 . . . ?

_shelx_res_file                  
;
TITL mo_20240928_zh_zd_fb38_310k_0m_a.res in C2/c
    mo_20240928_zh_zd_fb38_310k_0m.res
    created by SHELXL-2018/3 at 17:25:42 on 17-Dec-2024
REM Old TITL mo_20240928_zh_zd_fb38_310k_0m_a.res in C2/c
REM SHELXT solution in C2/c: R1 0.167, Rweak 0.004, Alpha 0.026
REM <I/s> 0.313 for 62 systematic absences, Orientation as input
REM Formula found by SHELXT: C8 N1 K
CELL 0.71073 13.6607 8.7377 8.8708 90 123.79 90
ZERR 4 0.0048 0.0037 0.0026 0 0.011 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Cu N O
UNIT 20 44 4 4 24

L.S. 4 0 0
PLAN  5
SIZE 0.12 0.13 0.15
TEMP 36.85
CONF
list 4
MORE -1
BOND $H
fmap 2 53
acta
OMIT -4 0 2
OMIT 2 2 0
REM <olex2.extras>
REM <HklSrc "%.\\mo_20240928_Zh_ZD_FB38_310K_0m.hkl">
REM </olex2.extras>

WGHT    0.027000    0.310500
FVAR       0.21002
C1    1    0.721474    0.461948    0.724638    11.00000    0.02284    0.02940 =
         0.03294    0.00171    0.01628    0.00042
AFIX  43
H1    2    0.782680    0.515548    0.731588    11.00000   -1.20000
AFIX   0
C2    1    0.500000    0.214222    0.250000    10.50000    0.02144    0.02131 =
         0.02629    0.00000    0.01368    0.00000
AFIX  43
H2    2    0.499999    0.320657    0.250002    10.50000   -1.20000
AFIX   0
CU    3    0.750000    0.250000    0.500000    10.50000    0.01457    0.03023 =
         0.02381   -0.00529    0.00991   -0.00218
O1    5    0.677716    0.516909    0.803306    11.00000    0.03286    0.03446 =
         0.04144   -0.00808    0.02478   -0.00221
O2    5    0.688984    0.339034    0.636256    11.00000    0.02859    0.03723 =
         0.03700   -0.01035    0.02234   -0.00647
O3    5    0.596845    0.147403    0.340868    11.00000    0.01568    0.02805 =
         0.03220   -0.00185    0.00842   -0.00044

C3    1    0.441893    0.221314    0.584241    11.00000    0.04750    0.05148 =
         0.03438    0.00013    0.01889   -0.00328
AFIX 137
H3A   2    0.498748    0.154999    0.586564    11.00000   -1.50000
H3B   2    0.408010    0.287059    0.480139    11.00000   -1.50000
H3C   2    0.380966    0.160875    0.577744    11.00000   -1.50000
AFIX   0
N1    4    0.500000    0.314711    0.750000    10.50000    0.02779    0.02912 =
         0.04544    0.00000    0.02297    0.00000
AFIX  23
H1A   2    0.553332    0.374703    0.751913    10.50000   -1.20000
H1B   2    0.446665    0.374697    0.748087    10.50000   -1.20000
AFIX   0
HKLF 4




REM  mo_20240928_zh_zd_fb38_310k_0m_a.res in C2/c
REM wR2 = 0.0535, GooF = S = 1.090, Restrained GooF = 1.090 for all data
REM R1 = 0.0195 for 894 Fo > 4sig(Fo) and 0.0233 for all 1012 data
REM 63 parameters refined using 0 restraints

END

WGHT      0.0273      0.3093

REM Highest difference peak  0.260,  deepest hole -0.254,  1-sigma level  0.061
Q1    1   0.6782  0.4060  0.6208  11.00000  0.05    0.26
Q2    1   0.6422  0.5078  0.7203  11.00000  0.05    0.23
Q3    1   0.7329  0.3527  0.7232  11.00000  0.05    0.21
Q4    1   0.4277  0.1025  0.6279  11.00000  0.05    0.19
Q5    1   0.7124  0.4687  0.8376  11.00000  0.05    0.19
;
_shelx_res_checksum              87812
_olex2_submission_special_instructions 'No special instructions were received'
