# Supplementary Information (SI) for CrystEngComm.
# 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. 
# 
#######################################################################

data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 2433824'
loop_
_audit_author_name
_audit_author_address
'Yanfeng Bi'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2025-03-25 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H4 Eu Na O9 S'
_chemical_formula_weight         379.06

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'
Eu Eu -0.1578 3.6682 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.5974(9)
_cell_length_b                   13.245(2)
_cell_length_c                   8.8593(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.415(4)
_cell_angle_gamma                90
_cell_volume                     773.49(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6668
_cell_measurement_theta_min      2.7677
_cell_measurement_theta_max      25.3546

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.255
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    8.463
_shelx_estimated_absorpt_T_min   0.327
_shelx_estimated_absorpt_T_max   0.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5620
_exptl_absorpt_correction_T_max  0.7452
_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   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9382
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.076
_diffrn_reflns_theta_max         25.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1406
_reflns_number_gt                1362
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0162P)²+1.1630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1406
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0398
_refine_ls_wR_factor_gt          0.0393
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Eu1 Eu 0.76123(2) 0.58417(2) 0.72061(2) 0.01143(8) Uani 1 1 d . . . . .
S1 S 0.26496(11) 0.45968(6) 0.69927(9) 0.01346(18) Uani 1 1 d . . . . .
C1 C 0.6380(5) 0.7819(2) 0.5208(3) 0.0135(7) Uani 1 1 d . . . . .
C2 C 0.8708(5) 0.7848(2) 0.5347(4) 0.0146(7) Uani 1 1 d . . . . .
Na1 Na 0.26014(19) 0.71822(13) 0.77203(15) 0.0272(4) Uani 1 1 d . . . . .
O1 O 0.4311(4) 0.53387(19) 0.6627(3) 0.0245(6) Uani 1 1 d . . . . .
O2 O 0.7706(4) 0.3918(2) 0.6169(3) 0.0249(6) Uani 1 1 d . . . . .
H3 H 0.6886 0.3979 0.5455 0.030 Uiso 1 1 d R U . . .
H4 H 0.8845 0.3917 0.5765 0.030 Uiso 1 1 d R U . . .
O3 O 0.7293(4) 0.4638(2) 0.9273(3) 0.0262(6) Uani 1 1 d . . . . .
O4 O 0.5497(3) 0.72875(17) 0.6131(3) 0.0208(5) Uani 1 1 d . . . . .
O5 O 0.9545(3) 0.73529(17) 0.6407(2) 0.0190(5) Uani 1 1 d . . . . .
O6 O 0.0947(4) 0.5287(2) 0.7425(3) 0.0319(7) Uani 1 1 d . . . . .
O7 O 0.1948(4) 0.41502(16) 0.5480(3) 0.0200(5) Uani 1 1 d . . . . .
O8 O 0.5549(3) 0.83280(18) 0.4164(2) 0.0193(5) Uani 1 1 d . . . . .
O9 O 0.9585(3) 0.83640(18) 0.4387(3) 0.0200(5) Uani 1 1 d . . . . .
H1 H 0.6429 0.4412 0.9861 0.024 Uiso 1 1 d R U . . .
H2 H 0.8288 0.4487 0.9873 0.024 Uiso 1 1 d R U . . .


_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
Eu1 O1 2.315(2) . ?
Eu1 O6 2.320(2) 1_655 ?
Eu1 O7 2.410(3) 3_666 ?
Eu1 O3 2.443(2) . ?
Eu1 O5 2.492(2) . ?
Eu1 O8 2.504(2) 4_576 ?
Eu1 O9 2.514(2) 4_576 ?
Eu1 O4 2.532(2) . ?
Eu1 O2 2.710(3) . ?
Eu1 C2 3.225(3) . ?
Eu1 C1 3.245(3) . ?
Eu1 Na1 3.7507(14) 1_655 ?
S1 O6 1.510(3) . ?
S1 O1 1.517(2) . ?
S1 O7 1.519(2) . ?
C1 O4 1.242(4) . ?
C1 O8 1.253(4) . ?
C1 C2 1.536(5) . ?
C2 O9 1.252(4) . ?
C2 O5 1.254(4) . ?
Na1 O5 2.297(2) 1_455 ?
Na1 O8 2.380(3) 4_576 ?
Na1 O2 2.513(3) 2_656 ?
Na1 O9 2.629(3) 4_476 ?
Na1 Eu1 3.7507(14) 1_455 ?
O2 Na1 2.513(3) 2_646 ?
O2 H3 0.8183 . ?
O2 H4 0.8457 . ?
O3 H1 0.8435 . ?
O3 H2 0.8508 . ?
O5 Na1 2.297(2) 1_655 ?
O6 Eu1 2.320(2) 1_455 ?
O7 Eu1 2.410(3) 3_666 ?
O8 Na1 2.380(3) 4_575 ?
O8 Eu1 2.504(2) 4_575 ?
O9 Eu1 2.514(2) 4_575 ?
O9 Na1 2.629(3) 4_675 ?

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 Eu1 O6 143.86(10) . 1_655 ?
O1 Eu1 O7 86.21(8) . 3_666 ?
O6 Eu1 O7 86.02(9) 1_655 3_666 ?
O1 Eu1 O3 82.43(9) . . ?
O6 Eu1 O3 80.91(9) 1_655 . ?
O7 Eu1 O3 139.53(8) 3_666 . ?
O1 Eu1 O5 131.01(8) . . ?
O6 Eu1 O5 77.50(9) 1_655 . ?
O7 Eu1 O5 68.38(7) 3_666 . ?
O3 Eu1 O5 142.96(8) . . ?
O1 Eu1 O8 75.28(8) . 4_576 ?
O6 Eu1 O8 128.51(8) 1_655 4_576 ?
O7 Eu1 O8 140.70(8) 3_666 4_576 ?
O3 Eu1 O8 72.60(8) . 4_576 ?
O5 Eu1 O8 98.25(8) . 4_576 ?
O1 Eu1 O9 137.95(8) . 4_576 ?
O6 Eu1 O9 67.05(8) 1_655 4_576 ?
O7 Eu1 O9 132.61(8) 3_666 4_576 ?
O3 Eu1 O9 75.84(8) . 4_576 ?
O5 Eu1 O9 68.14(7) . 4_576 ?
O8 Eu1 O9 64.08(7) 4_576 4_576 ?
O1 Eu1 O4 68.64(8) . . ?
O6 Eu1 O4 140.96(9) 1_655 . ?
O7 Eu1 O4 73.29(8) 3_666 . ?
O3 Eu1 O4 135.39(8) . . ?
O5 Eu1 O4 64.27(7) . . ?
O8 Eu1 O4 67.75(7) 4_576 . ?
O9 Eu1 O4 103.41(8) 4_576 . ?
O1 Eu1 O2 71.88(8) . . ?
O6 Eu1 O2 72.26(8) 1_655 . ?
O7 Eu1 O2 70.35(7) 3_666 . ?
O3 Eu1 O2 69.19(9) . . ?
O5 Eu1 O2 129.76(8) . . ?
O8 Eu1 O2 131.96(8) 4_576 . ?
O9 Eu1 O2 129.46(8) 4_576 . ?
O4 Eu1 O2 127.12(8) . . ?
O1 Eu1 C2 110.68(9) . . ?
O6 Eu1 C2 94.11(10) 1_655 . ?
O7 Eu1 C2 56.84(8) 3_666 . ?
O3 Eu1 C2 161.56(8) . . ?
O5 Eu1 C2 20.69(8) . . ?
O8 Eu1 C2 97.58(8) 4_576 . ?
O9 Eu1 C2 85.85(8) 4_576 . ?
O4 Eu1 C2 46.86(8) . . ?
O2 Eu1 C2 126.36(8) . . ?
O1 Eu1 C1 84.24(9) . . ?
O6 Eu1 C1 121.07(9) 1_655 . ?
O7 Eu1 C1 59.70(8) 3_666 . ?
O3 Eu1 C1 155.20(8) . . ?
O5 Eu1 C1 46.85(7) . . ?
O8 Eu1 C1 83.83(8) 4_576 . ?
O9 Eu1 C1 101.02(8) 4_576 . ?
O4 Eu1 C1 20.44(7) . . ?
O2 Eu1 C1 125.62(8) . . ?
C2 Eu1 C1 27.46(8) . . ?
O1 Eu1 Na1 167.43(7) . 1_655 ?
O6 Eu1 Na1 46.81(7) 1_655 1_655 ?
O7 Eu1 Na1 88.64(6) 3_666 1_655 ?
O3 Eu1 Na1 108.71(6) . 1_655 ?
O5 Eu1 Na1 36.62(5) . 1_655 ?
O8 Eu1 Na1 102.00(6) 4_576 1_655 ?
O9 Eu1 Na1 44.39(6) 4_576 1_655 ?
O4 Eu1 Na1 98.89(6) . 1_655 ?
O2 Eu1 Na1 116.99(6) . 1_655 ?
C2 Eu1 Na1 57.14(6) . 1_655 ?
C1 Eu1 Na1 83.26(6) . 1_655 ?
O6 S1 O1 102.35(16) . . ?
O6 S1 O7 104.89(14) . . ?
O1 S1 O7 105.08(14) . . ?
O4 C1 O8 126.0(3) . . ?
O4 C1 C2 117.2(3) . . ?
O8 C1 C2 116.8(3) . . ?
O4 C1 Eu1 45.37(15) . . ?
O8 C1 Eu1 158.3(2) . . ?
C2 C1 Eu1 75.53(16) . . ?
O9 C2 O5 126.3(3) . . ?
O9 C2 C1 116.7(3) . . ?
O5 C2 C1 117.0(3) . . ?
O9 C2 Eu1 156.5(2) . . ?
O5 C2 Eu1 44.57(15) . . ?
C1 C2 Eu1 77.01(16) . . ?
O5 Na1 O8 168.63(11) 1_455 4_576 ?
O5 Na1 O2 91.42(10) 1_455 2_656 ?
O8 Na1 O2 97.29(9) 4_576 2_656 ?
O5 Na1 O9 69.04(8) 1_455 4_476 ?
O8 Na1 O9 103.93(9) 4_576 4_476 ?
O2 Na1 O9 87.49(9) 2_656 4_476 ?
O5 Na1 Eu1 40.33(6) 1_455 1_455 ?
O8 Na1 Eu1 128.60(8) 4_576 1_455 ?
O2 Na1 Eu1 113.32(7) 2_656 1_455 ?
O9 Na1 Eu1 41.99(5) 4_476 1_455 ?
S1 O1 Eu1 145.16(16) . . ?
Na1 O2 Eu1 136.39(11) 2_646 . ?
Na1 O2 H3 109.3 2_646 . ?
Eu1 O2 H3 98.4 . . ?
Na1 O2 H4 104.6 2_646 . ?
Eu1 O2 H4 100.2 . . ?
H3 O2 H4 104.1 . . ?
Eu1 O3 H1 140.9 . . ?
Eu1 O3 H2 122.2 . . ?
H1 O3 H2 93.1 . . ?
C1 O4 Eu1 114.2(2) . . ?
C2 O5 Na1 141.3(2) . 1_655 ?
C2 O5 Eu1 114.7(2) . . ?
Na1 O5 Eu1 103.05(9) 1_655 . ?
S1 O6 Eu1 152.08(15) . 1_455 ?
S1 O7 Eu1 145.54(14) . 3_666 ?
C1 O8 Na1 124.5(2) . 4_575 ?
C1 O8 Eu1 120.94(19) . 4_575 ?
Na1 O8 Eu1 102.02(9) 4_575 4_575 ?
C2 O9 Eu1 120.7(2) . 4_575 ?
C2 O9 Na1 127.9(2) . 4_675 ?
Eu1 O9 Na1 93.62(8) 4_575 4_675 ?

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.120

