# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2111629'
loop_
_audit_author_name
_audit_author_address
'Haiquan Tian'
;Liaocheng University
China
;
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Dy N13 O3 S3, 2(C H4 O)'
_chemical_formula_sum            'C28 H28 Dy N13 O5 S3'
_chemical_formula_weight         885.30

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'
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'
Dy Dy -0.1892 4.4098 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   13.7368(5)
_cell_length_b                   17.5335(7)
_cell_length_c                   31.0162(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7470.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9072
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             3240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.212
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36286
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.313
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_full        25.016
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6604
_reflns_number_gt                4664
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1251P)²+94.9533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6604
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   0.626
_refine_ls_restrained_S_all      0.626
_refine_ls_shift/su_max          0.001
_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
Dy1 Dy 0.40569(2) 1.04294(2) 0.36592(2) 0.02458(12) Uani 1 1 d . . . . .
C16 C 0.6700(6) 0.9657(4) 0.4593(2) 0.0406(17) Uani 1 1 d . . . . .
H16 H 0.735499 0.978859 0.461120 0.049 Uiso 1 1 calc R U . . .
N6 N 0.4074(4) 0.9421(3) 0.27220(17) 0.0279(12) Uani 1 1 d . . . . .
N10 N 0.3275(4) 0.9521(3) 0.41871(17) 0.0302(12) Uani 1 1 d . . . . .
O1 O 0.4219(3) 0.9073(2) 0.34268(13) 0.0301(10) Uani 1 1 d . . . . .
O2 O 0.2423(3) 0.9982(3) 0.34840(13) 0.0303(10) Uani 1 1 d . . . . .
N11 N 0.2304(4) 0.9369(3) 0.41295(16) 0.0284(12) Uani 1 1 d . . . . .
N8 N 0.4193(5) 0.6767(3) 0.3045(2) 0.0448(15) Uani 1 1 d . . . . .
N3 N 0.5629(4) 1.0361(3) 0.33227(18) 0.0357(13) Uani 1 1 d . . . . .
C10 C 0.4190(4) 0.8903(4) 0.30379(19) 0.0272(14) Uani 1 1 d . . . . .
C22 C 0.0893(5) 0.9441(4) 0.36692(19) 0.0279(14) Uani 1 1 d . . . . .
C11 C 0.4236(4) 0.8097(4) 0.2886(2) 0.0311(15) Uani 1 1 d . . . . .
C23 C 0.0468(5) 0.9658(4) 0.3288(2) 0.0348(15) Uani 1 1 d . . . . .
H23 H 0.081539 0.995772 0.309399 0.042 Uiso 1 1 calc R U . . .
N13 N -0.0444(4) 0.9443(3) 0.31920(19) 0.0419(15) Uani 1 1 d . . . . .
N9 N 0.5158(4) 0.9837(3) 0.42470(16) 0.0307(12) Uani 1 1 d . . . . .
C17 C 0.6297(6) 0.9129(4) 0.4876(2) 0.0449(18) Uani 1 1 d . . . . .
H17 H 0.668190 0.888373 0.507986 0.054 Uiso 1 1 calc R U . . .
C20 C 0.3723(5) 0.9182(4) 0.44945(19) 0.0322(15) Uani 1 1 d . . . . .
H20 H 0.340183 0.885614 0.468361 0.039 Uiso 1 1 calc R U . . .
N5 N 0.3928(4) 1.0153(3) 0.28647(16) 0.0257(11) Uani 1 1 d . . . . .
C15 C 0.6102(5) 0.9984(4) 0.4283(2) 0.0362(16) Uani 1 1 d . . . . .
H15 H 0.637943 1.032428 0.408836 0.043 Uiso 1 1 calc R U . . .
N7 N 0.4194(4) 0.7994(3) 0.24527(18) 0.0347(13) Uani 1 1 d . . . . .
N4 N 0.3659(4) 1.1566(3) 0.31504(17) 0.0295(12) Uani 1 1 d . . . . .
C8 C 0.3594(5) 1.1438(4) 0.27214(19) 0.0301(14) Uani 1 1 d . . . . .
C18 C 0.5316(5) 0.8977(4) 0.4848(2) 0.0398(17) Uani 1 1 d . . . . .
H18 H 0.502598 0.863805 0.503935 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1932(5) 0.9634(3) 0.3755(2) 0.0312(15) Uani 1 1 d . . . . .
N12 N 0.0438(4) 0.9024(3) 0.39679(17) 0.0405(14) Uani 1 1 d . . . . .
C12 C 0.4239(5) 0.7499(4) 0.3175(2) 0.0364(16) Uani 1 1 d . . . . .
H12 H 0.427279 0.760445 0.346859 0.044 Uiso 1 1 calc R U . . .
N2 N 0.4962(4) 1.1486(3) 0.39583(18) 0.0381(13) Uani 1 1 d . . . . .
C19 C 0.4763(5) 0.9335(4) 0.4532(2) 0.0308(14) Uani 1 1 d . . . . .
C7 C 0.3369(5) 1.2010(4) 0.2426(2) 0.0365(16) Uani 1 1 d . . . . .
H7 H 0.332944 1.190249 0.213334 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3261(5) 1.2877(4) 0.3010(2) 0.0411(17) Uani 1 1 d . . . . .
H5 H 0.313956 1.336315 0.311713 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3770(5) 1.0666(4) 0.2578(2) 0.0321(14) Uani 1 1 d . . . . .
H9 H 0.376846 1.054427 0.228576 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4131(5) 0.6671(4) 0.2617(3) 0.0463(19) Uani 1 1 d . . . . .
H13 H 0.407489 0.617737 0.251073 0.056 Uiso 1 1 calc R U . . .
C25 C -0.0472(6) 0.8843(5) 0.3875(2) 0.050(2) Uani 1 1 d . . . . .
H25 H -0.083622 0.857239 0.407657 0.060 Uiso 1 1 calc R U . . .
C24 C -0.0901(5) 0.9044(5) 0.3486(2) 0.0452(19) Uani 1 1 d . . . . .
H24 H -0.153751 0.889058 0.343285 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4147(5) 0.7264(4) 0.2328(3) 0.0427(18) Uani 1 1 d . . . . .
H14 H 0.412296 0.715362 0.203520 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3502(5) 1.2279(4) 0.3289(2) 0.0369(16) Uani 1 1 d . . . . .
H4 H 0.355438 1.238048 0.358188 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3208(5) 1.2734(4) 0.2576(3) 0.0455(19) Uani 1 1 d . . . . .
H6 H 0.306365 1.312653 0.238433 0.055 Uiso 1 1 calc R U . . .
O3 O 0.1629(5) 0.8659(3) 0.48488(17) 0.0572(15) Uani 1 1 d . . . . .
H3 H 0.163967 0.883208 0.509434 0.086 Uiso 1 1 calc R U . . .
C26 C 0.1207(8) 0.7939(5) 0.4854(3) 0.069(3) Uani 1 1 d . . . . .
H26A H 0.143604 0.766120 0.510046 0.104 Uiso 1 1 calc R U . . .
H26B H 0.138027 0.767003 0.459565 0.104 Uiso 1 1 calc R U . . .
H26C H 0.051155 0.798920 0.486929 0.104 Uiso 1 1 calc R U . . .
S3 S 0.69414(14) 0.96857(11) 0.27581(6) 0.0443(5) Uani 1 1 d . . . . .
S2 S 0.64825(15) 1.21453(12) 0.44302(7) 0.0531(5) Uani 1 1 d . . . . .
C3 C 0.6193(4) 1.0076(4) 0.3094(2) 0.0277(14) Uani 1 1 d . . . . .
C2 C 0.5592(5) 1.1773(4) 0.4147(2) 0.0335(15) Uani 1 1 d . . . . .
N1 N 0.2882(4) 1.1164(3) 0.40651(17) 0.0363(13) Uani 1 1 d . . . . .
S1 S 0.1370(2) 1.2101(2) 0.43475(9) 0.0966(11) Uani 1 1 d . . . . .
C1 C 0.2246(5) 1.1552(4) 0.4179(2) 0.0419(17) Uani 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
Dy1 N3 2.401(6) . ?
Dy1 N2 2.417(6) . ?
Dy1 N1 2.418(5) . ?
Dy1 O2 2.438(4) . ?
Dy1 O1 2.496(4) . ?
Dy1 N5 2.518(5) . ?
Dy1 N10 2.524(5) . ?
Dy1 N9 2.586(5) . ?
Dy1 N4 2.600(5) . ?
C16 C15 1.389(9) . ?
C16 C17 1.391(11) . ?
N6 C10 1.346(8) . ?
N6 N5 1.371(7) . ?
N10 C20 1.281(8) . ?
N10 N11 1.372(7) . ?
O1 C10 1.243(7) . ?
O2 C21 1.239(8) . ?
N11 C21 1.352(8) . ?
N8 C13 1.338(10) . ?
N8 C12 1.348(9) . ?
N3 C3 1.163(8) . ?
C10 C11 1.491(9) . ?
C22 N12 1.335(8) . ?
C22 C23 1.373(9) . ?
C22 C21 1.491(9) . ?
C11 N7 1.357(8) . ?
C11 C12 1.380(10) . ?
C23 N13 1.342(9) . ?
N13 C24 1.310(9) . ?
N9 C15 1.327(8) . ?
N9 C19 1.360(8) . ?
C17 C18 1.375(11) . ?
C20 C19 1.459(10) . ?
N5 C9 1.284(8) . ?
N7 C14 1.340(9) . ?
N4 C4 1.339(8) . ?
N4 C8 1.353(8) . ?
C8 C7 1.393(9) . ?
C8 C9 1.445(9) . ?
C18 C19 1.391(9) . ?
N12 C25 1.322(9) . ?
N2 C2 1.160(8) . ?
C7 C6 1.370(10) . ?
C5 C6 1.371(10) . ?
C5 C4 1.399(9) . ?
C13 C14 1.372(11) . ?
C25 C24 1.388(10) . ?
O3 C26 1.389(9) . ?
S3 C3 1.616(7) . ?
S2 C2 1.641(7) . ?
N1 C1 1.162(8) . ?
S1 C1 1.628(8) . ?

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
N3 Dy1 N2 75.10(19) . . ?
N3 Dy1 N1 148.54(19) . . ?
N2 Dy1 N1 74.62(19) . . ?
N3 Dy1 O2 135.60(17) . . ?
N2 Dy1 O2 143.67(17) . . ?
N1 Dy1 O2 70.94(17) . . ?
N3 Dy1 O1 75.29(17) . . ?
N2 Dy1 O1 142.73(17) . . ?
N1 Dy1 O1 135.88(17) . . ?
O2 Dy1 O1 73.21(14) . . ?
N3 Dy1 N5 68.17(17) . . ?
N2 Dy1 N5 124.03(18) . . ?
N1 Dy1 N5 124.42(17) . . ?
O2 Dy1 N5 69.83(15) . . ?
O1 Dy1 N5 62.61(15) . . ?
N3 Dy1 N10 129.25(19) . . ?
N2 Dy1 N10 116.97(18) . . ?
N1 Dy1 N10 73.42(18) . . ?
O2 Dy1 N10 63.26(16) . . ?
O1 Dy1 N10 67.91(15) . . ?
N5 Dy1 N10 118.92(16) . . ?
N3 Dy1 N9 76.14(18) . . ?
N2 Dy1 N9 74.72(18) . . ?
N1 Dy1 N9 103.70(17) . . ?
O2 Dy1 N9 124.46(16) . . ?
O1 Dy1 N9 76.62(15) . . ?
N5 Dy1 N9 130.83(16) . . ?
N10 Dy1 N9 62.48(18) . . ?
N3 Dy1 N4 87.93(18) . . ?
N2 Dy1 N4 75.72(18) . . ?
N1 Dy1 N4 76.54(17) . . ?
O2 Dy1 N4 85.29(15) . . ?
O1 Dy1 N4 125.04(15) . . ?
N5 Dy1 N4 62.54(16) . . ?
N10 Dy1 N4 141.99(17) . . ?
N9 Dy1 N4 149.15(17) . . ?
C15 C16 C17 118.4(7) . . ?
C10 N6 N5 114.4(5) . . ?
C20 N10 N11 118.3(5) . . ?
C20 N10 Dy1 124.9(5) . . ?
N11 N10 Dy1 116.8(4) . . ?
C10 O1 Dy1 120.3(4) . . ?
C21 O2 Dy1 120.6(4) . . ?
C21 N11 N10 114.4(5) . . ?
C13 N8 C12 114.8(7) . . ?
C3 N3 Dy1 152.4(5) . . ?
O1 C10 N6 123.3(6) . . ?
O1 C10 C11 122.1(6) . . ?
N6 C10 C11 114.5(5) . . ?
N12 C22 C23 123.5(6) . . ?
N12 C22 C21 116.6(5) . . ?
C23 C22 C21 119.8(6) . . ?
N7 C11 C12 122.9(6) . . ?
N7 C11 C10 115.9(6) . . ?
C12 C11 C10 121.0(6) . . ?
N13 C23 C22 120.6(6) . . ?
C24 N13 C23 116.3(6) . . ?
C15 N9 C19 117.4(6) . . ?
C15 N9 Dy1 123.5(4) . . ?
C19 N9 Dy1 119.0(4) . . ?
C18 C17 C16 118.6(6) . . ?
N10 C20 C19 116.3(6) . . ?
C9 N5 N6 117.1(5) . . ?
C9 N5 Dy1 123.7(4) . . ?
N6 N5 Dy1 119.1(4) . . ?
N9 C15 C16 123.8(7) . . ?
C14 N7 C11 114.5(6) . . ?
C4 N4 C8 117.4(6) . . ?
C4 N4 Dy1 123.7(4) . . ?
C8 N4 Dy1 118.9(4) . . ?
N4 C8 C7 122.7(6) . . ?
N4 C8 C9 116.6(5) . . ?
C7 C8 C9 120.6(6) . . ?
C17 C18 C19 119.5(7) . . ?
O2 C21 N11 123.0(6) . . ?
O2 C21 C22 120.9(6) . . ?
N11 C21 C22 116.0(6) . . ?
C25 N12 C22 115.0(6) . . ?
N8 C12 C11 121.9(7) . . ?
C2 N2 Dy1 155.5(5) . . ?
N9 C19 C18 122.2(6) . . ?
N9 C19 C20 117.3(6) . . ?
C18 C19 C20 120.6(6) . . ?
C6 C7 C8 118.8(7) . . ?
C6 C5 C4 118.8(7) . . ?
N5 C9 C8 118.1(6) . . ?
N8 C13 C14 123.5(7) . . ?
N12 C25 C24 122.0(7) . . ?
N13 C24 C25 122.6(7) . . ?
N7 C14 C13 122.5(7) . . ?
N4 C4 C5 122.7(7) . . ?
C7 C6 C5 119.5(7) . . ?
N3 C3 S3 177.2(6) . . ?
N2 C2 S2 177.3(6) . . ?
C1 N1 Dy1 166.4(5) . . ?
N1 C1 S1 178.8(7) . . ?

_refine_diff_density_max         0.672
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.102



