# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2293720'
loop_
_audit_author_name
_audit_author_address
WRN
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2023-10-28 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-16
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C104 H80 Eu8 N12 O56 S8)'
_chemical_formula_sum            'C26 H18 Eu2 N3 O14 S2'
_chemical_formula_weight         964.47
_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 0.0148 0.0070 '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'
Eu Eu -2.7160 10.7855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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                   17.4178(12)
_cell_length_b                   11.3069(8)
_cell_length_c                   18.6828(12)
_cell_angle_alpha                90
_cell_angle_beta                 117.121(3)
_cell_angle_gamma                90
_cell_volume                     3274.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      60.83
_cell_measurement_theta_min      4.21
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.358
_exptl_absorpt_coefficient_mu    21.558
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20670
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.864
_diffrn_reflns_theta_min         4.210
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3358
_reflns_number_total             3773
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.274
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+14.5409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1053
_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: N2(0.25) H2A(0.25) H2B(0.25) N3(0.25) H3A(0.25) H3B(0.25)
3.a Rotating group:
 N2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C11(H11)
3.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Eu1 Eu 0.50373(2) -0.02340(2) 0.35608(2) 0.02100(11) Uani 1 1 d . . . . .
S1 S 0.28964(9) 0.25858(13) 0.33280(8) 0.0322(3) Uani 1 1 d . . . . .
O1 O 0.4739(2) 0.1464(3) 0.5365(2) 0.0308(8) Uani 1 1 d . . . . .
O2 O 0.1001(2) 0.4777(3) 0.2947(2) 0.0258(8) Uani 1 1 d . . . . .
O3 O 0.6290(2) 0.0564(4) 0.4669(2) 0.0321(8) Uani 1 1 d . . . . .
O4 O 0.4316(3) 0.0924(4) 0.4087(2) 0.0366(9) Uani 1 1 d . . . . .
O5 O 0.5129(3) 0.7806(4) 0.3136(2) 0.0388(10) Uani 1 1 d . . . . .
O6 O 0.5064(3) 0.1712(3) 0.3121(2) 0.0325(8) Uani 1 1 d . . . . .
O7 O 0.1457(3) 0.4000(4) 0.2131(2) 0.0393(10) Uani 1 1 d . . . . .
C1 C 0.500000 0.2229(6) 0.250000 0.0286(15) Uani 1 2 d S T P . .
N1 N 0.7057(4) 0.1793(5) 0.5705(3) 0.0456(14) Uani 1 1 d . . . . .
C2 C 0.500000 0.3541(6) 0.250000 0.0316(16) Uani 1 2 d S T P . .
C3 C 0.4251(3) 0.1519(4) 0.4620(3) 0.0245(10) Uani 1 1 d . . . . .
C4 C 0.2578(4) 0.3808(5) 0.4315(3) 0.0329(12) Uani 1 1 d . . . . .
H4 H 0.231979 0.434318 0.453325 0.039 Uiso 1 1 calc R . . . .
C5 C 0.3542(3) 0.2395(5) 0.4339(3) 0.0268(10) Uani 1 1 d . . . . .
C6 C 0.1550(3) 0.4172(5) 0.2824(3) 0.0256(10) Uani 1 1 d . . . . .
C7 C 0.500000 0.7286(7) 0.250000 0.0285(15) Uani 1 2 d S T P . .
C8 C 0.2288(3) 0.3629(5) 0.3509(3) 0.0274(11) Uani 1 1 d . . . . .
C9 C 0.3304(4) 0.3110(5) 0.4785(3) 0.0325(12) Uani 1 1 d . . . . .
H9 H 0.359673 0.313753 0.535555 0.039 Uiso 1 1 calc R . . . .
C10 C 0.4894(4) 0.4180(7) 0.3094(4) 0.0433(15) Uani 1 1 d . . . . .
C11 C 0.6415(4) 0.1557(6) 0.4998(3) 0.0354(12) Uani 1 1 d . . . . .
H11 H 0.602291 0.217610 0.472013 0.043 Uiso 1 1 calc R . . . .
C12 C 0.500000 0.5986(7) 0.250000 0.0330(17) Uani 1 2 d S T P . .
C13 C 0.4895(5) 0.5347(6) 0.3104(4) 0.0476(17) Uani 1 1 d . . . . .
C14 C 0.7655(4) 0.0881(9) 0.6185(4) 0.061(2) Uani 1 1 d . . . . .
H14A H 0.742383 0.010283 0.595717 0.091 Uiso 1 1 calc GR . . . .
H14B H 0.773336 0.092241 0.673814 0.091 Uiso 1 1 calc GR . . . .
H14C H 0.821153 0.099996 0.618367 0.091 Uiso 1 1 calc GR . . . .
C15 C 0.7143(7) 0.2966(8) 0.6060(5) 0.081(3) Uani 1 1 d . . . . .
H15A H 0.671501 0.349928 0.566594 0.122 Uiso 1 1 calc GR . . . .
H15B H 0.772349 0.327213 0.621523 0.122 Uiso 1 1 calc GR . . . .
H15C H 0.704635 0.291360 0.653648 0.122 Uiso 1 1 calc GR . . . .
N2 N 0.4746(14) 0.5858(14) 0.3693(10) 0.030(4) Uani 0.25 1 d . . . . .
H2A H 0.455733 0.660114 0.355772 0.036 Uiso 0.25 1 d GR . . . .
H2B H 0.434145 0.546405 0.376887 0.036 Uiso 0.25 1 d GR . . . .
N3 N 0.486(2) 0.367(2) 0.3685(18) 0.067(8) Uani 0.25 1 d . . . . .
H3A H 0.483539 0.409457 0.406983 0.081 Uiso 0.25 1 calc R . . . .
H3B H 0.485486 0.289298 0.370865 0.081 Uiso 0.25 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
Eu1 Eu1 3.9061(5) 2_655 ?
Eu1 O1 2.324(4) 5_656 ?
Eu1 O2 2.562(4) 4_545 ?
Eu1 O2 2.426(4) 3_545 ?
Eu1 O3 2.396(4) . ?
Eu1 O4 2.321(4) . ?
Eu1 O5 2.384(4) 1_545 ?
Eu1 O6 2.357(4) . ?
Eu1 O7 2.475(4) 4_545 ?
Eu1 C6 2.876(5) 4_545 ?
S1 C5 1.715(5) . ?
S1 C8 1.720(5) . ?
O1 C3 1.258(6) . ?
O2 C6 1.279(6) . ?
O3 C11 1.251(7) . ?
O4 C3 1.249(6) . ?
O5 C7 1.251(5) . ?
O6 C1 1.258(5) . ?
O7 C6 1.244(6) . ?
C1 C2 1.483(10) . ?
N1 C11 1.312(7) . ?
N1 C14 1.449(10) . ?
N1 C15 1.459(10) . ?
C2 C10 1.406(7) 2_655 ?
C2 C10 1.405(7) . ?
C3 C5 1.479(7) . ?
C4 C8 1.367(8) . ?
C4 C9 1.407(7) . ?
C5 C9 1.354(7) . ?
C6 C8 1.472(7) . ?
C7 C12 1.470(10) . ?
C10 C13 1.319(11) . ?
C10 N3 1.27(3) . ?
C12 C13 1.421(7) . ?
C12 C13 1.421(7) 2_655 ?
C13 N2 1.369(19) . ?

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 Eu1 142.32(9) 5_656 2_655 ?
O1 Eu1 O2 122.11(12) 5_656 3_545 ?
O1 Eu1 O2 135.18(12) 5_656 4_545 ?
O1 Eu1 O3 75.57(14) 5_656 . ?
O1 Eu1 O5 73.79(13) 5_656 1_545 ?
O1 Eu1 O6 146.87(13) 5_656 . ?
O1 Eu1 O7 87.96(14) 5_656 4_545 ?
O1 Eu1 C6 110.58(14) 5_656 4_545 ?
O2 Eu1 Eu1 39.71(9) 3_545 2_655 ?
O2 Eu1 Eu1 37.23(8) 4_545 2_655 ?
O2 Eu1 O2 76.93(13) 3_545 4_545 ?
O2 Eu1 O7 122.97(12) 3_545 4_545 ?
O2 Eu1 C6 99.48(13) 3_545 4_545 ?
O2 Eu1 C6 26.41(13) 4_545 4_545 ?
O3 Eu1 Eu1 118.21(10) . 2_655 ?
O3 Eu1 O2 81.53(13) . 3_545 ?
O3 Eu1 O2 148.92(13) . 4_545 ?
O3 Eu1 O7 155.42(13) . 4_545 ?
O3 Eu1 C6 171.35(15) . 4_545 ?
O4 Eu1 Eu1 130.99(9) . 2_655 ?
O4 Eu1 O1 83.19(13) . 5_656 ?
O4 Eu1 O2 145.30(14) . 3_545 ?
O4 Eu1 O2 102.48(13) . 4_545 ?
O4 Eu1 O3 82.94(14) . . ?
O4 Eu1 O5 142.80(15) . 1_545 ?
O4 Eu1 O6 73.83(14) . . ?
O4 Eu1 O7 77.00(15) . 4_545 ?
O4 Eu1 C6 91.63(14) . 4_545 ?
O5 Eu1 Eu1 68.83(9) 1_545 2_655 ?
O5 Eu1 O2 71.47(13) 1_545 3_545 ?
O5 Eu1 O2 76.08(13) 1_545 4_545 ?
O5 Eu1 O3 117.72(15) 1_545 . ?
O5 Eu1 O7 73.42(16) 1_545 4_545 ?
O5 Eu1 C6 70.50(15) 1_545 4_545 ?
O6 Eu1 Eu1 69.09(9) . 2_655 ?
O6 Eu1 O2 74.22(12) . 4_545 ?
O6 Eu1 O2 72.71(13) . 3_545 ?
O6 Eu1 O3 78.16(14) . . ?
O6 Eu1 O5 137.51(14) . 1_545 ?
O6 Eu1 O7 109.11(15) . 4_545 ?
O6 Eu1 C6 93.89(14) . 4_545 ?
O7 Eu1 Eu1 85.94(9) 4_545 2_655 ?
O7 Eu1 O2 51.70(12) 4_545 4_545 ?
O7 Eu1 C6 25.51(13) 4_545 4_545 ?
C6 Eu1 Eu1 60.88(10) 4_545 2_655 ?
C5 S1 C8 91.3(3) . . ?
C3 O1 Eu1 138.4(4) . 5_656 ?
Eu1 O2 Eu1 103.06(13) 3_455 4 ?
C6 O2 Eu1 144.8(3) . 3_455 ?
C6 O2 Eu1 90.6(3) . 4 ?
C11 O3 Eu1 130.5(4) . . ?
C3 O4 Eu1 154.8(4) . . ?
C7 O5 Eu1 138.0(4) . 1_565 ?
C1 O6 Eu1 138.4(4) . . ?
C6 O7 Eu1 95.5(3) . 4 ?
O6 C1 O6 124.6(7) . 2_655 ?
O6 C1 C2 117.7(3) . . ?
O6 C1 C2 117.7(3) 2_655 . ?
C11 N1 C14 121.4(6) . . ?
C11 N1 C15 120.3(7) . . ?
C14 N1 C15 118.1(6) . . ?
C10 C2 C1 120.9(4) 2_655 . ?
C10 C2 C1 120.9(4) . . ?
C10 C2 C10 118.1(8) . 2_655 ?
O1 C3 C5 117.4(4) . . ?
O4 C3 O1 126.4(5) . . ?
O4 C3 C5 116.2(4) . . ?
C8 C4 C9 112.4(5) . . ?
C3 C5 S1 119.8(4) . . ?
C9 C5 S1 111.8(4) . . ?
C9 C5 C3 128.4(5) . . ?
O2 C6 Eu1 63.0(3) . 4 ?
O2 C6 C8 119.6(4) . . ?
O7 C6 Eu1 59.0(3) . 4 ?
O7 C6 O2 121.1(5) . . ?
O7 C6 C8 119.2(4) . . ?
C8 C6 Eu1 168.5(4) . 4 ?
O5 C7 O5 124.0(7) 2_655 . ?
O5 C7 C12 118.0(4) 2_655 . ?
O5 C7 C12 118.0(4) . . ?
C4 C8 S1 111.5(4) . . ?
C4 C8 C6 129.4(5) . . ?
C6 C8 S1 119.1(4) . . ?
C5 C9 C4 113.0(5) . . ?
C13 C10 C2 121.7(7) . . ?
N3 C10 C2 121.9(15) . . ?
N3 C10 C13 116.2(14) . . ?
O3 C11 N1 123.7(6) . . ?
C13 C12 C7 120.6(4) . . ?
C13 C12 C7 120.6(4) 2_655 . ?
C13 C12 C13 118.8(8) . 2_655 ?
C10 C13 C12 119.8(7) . . ?
C10 C13 N2 115.7(9) . . ?
N2 C13 C12 124.3(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
