# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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
_database_code_depnum_ccdc_archive 'CCDC 2245955'
loop_
_audit_author_name
_audit_author_address
'Tian Han'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_audit_creation_date             2022-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Dy2 N8 Na O8 S8, 1[HNC6H15], 4[CH3OH]'
_chemical_formula_sum            'C46 H48 Dy2 N9 Na O8 S8'
_chemical_formula_weight         1459.40
_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'
Dy Dy -0.1892 4.4098 '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'
Na Na 0.0362 0.0249 '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'

_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                   33.071(2)
_cell_length_b                   11.0464(8)
_cell_length_c                   20.1342(12)
_cell_angle_alpha                90
_cell_angle_beta                 117.697(2)
_cell_angle_gamma                90
_cell_volume                     6512.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.395
_exptl_absorpt_coefficient_mu    2.590
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1441 before and 0.0799 after correction.
The Ratio of minimum to maximum transmission is 0.5290.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20352
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.970
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5225
_reflns_number_total             5683
_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       'Bruker APEX2'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.501
_refine_diff_density_min         -2.002
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5683
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.059
_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)+278.3199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1510
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 Dy1, S1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_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
Dy1 Dy 0.34641(2) 0.36543(5) 0.50773(2) 0.03091(16) Uani 1 1 d . U . . .
S1 S 0.33260(9) 0.6076(2) 0.45826(15) 0.0391(6) Uani 1 1 d . U . . .
S2 S 0.37467(10) 0.4950(3) 0.64355(15) 0.0496(7) Uani 1 1 d . . . . .
S3 S 0.34048(10) 0.3031(3) 0.36712(15) 0.0444(7) Uani 1 1 d . . . . .
S4 S 0.42758(9) 0.4598(3) 0.5148(2) 0.0536(8) Uani 1 1 d . . . . .
Na1 Na 0.250000 0.250000 0.500000 0.0340(12) Uani 1 2 d S T P . .
O1 O 0.2713(2) 0.4292(7) 0.4666(4) 0.0401(17) Uani 1 1 d . . . . .
O2 O 0.3263(2) 0.2667(7) 0.5914(3) 0.0364(16) Uani 1 1 d . . . . .
O3 O 0.2996(2) 0.1973(6) 0.4532(3) 0.0318(15) Uani 1 1 d . . . . .
O4 O 0.4051(2) 0.2299(7) 0.5606(4) 0.0426(18) Uani 1 1 d . . . . .
N1 N 0.2524(3) 0.5364(8) 0.4455(4) 0.0348(19) Uani 1 1 d . . . . .
N2 N 0.3399(3) 0.2910(10) 0.6648(4) 0.044(2) Uani 1 1 d . . . . .
N3 N 0.2839(2) 0.1498(7) 0.3836(4) 0.0306(18) Uani 1 1 d . . . . .
N4 N 0.4448(3) 0.2245(8) 0.5556(5) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.2771(3) 0.6332(10) 0.4388(5) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.2541(4) 0.7406(11) 0.4133(5) 0.046(3) Uani 1 1 d . . . . .
H2 H 0.269834 0.806700 0.405580 0.055 Uiso 1 1 calc R . . . .
C3 C 0.2094(4) 0.7570(12) 0.3984(6) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.195087 0.833602 0.382353 0.061 Uiso 1 1 calc R . . . .
C4 C 0.1858(4) 0.6609(10) 0.4072(5) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.154979 0.670252 0.397614 0.047 Uiso 1 1 calc R . . . .
C5 C 0.2073(3) 0.5521(12) 0.4298(5) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.190944 0.485183 0.434997 0.056 Uiso 1 1 calc R . . . .
C6 C 0.3632(3) 0.3946(11) 0.6961(5) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.3761(4) 0.4115(14) 0.7721(6) 0.061(4) Uani 1 1 d . . . . .
H7 H 0.393292 0.481072 0.797231 0.073 Uiso 1 1 calc R . . . .
C8 C 0.3640(5) 0.3273(17) 0.8117(7) 0.073(5) Uani 1 1 d . . . . .
H8 H 0.373290 0.339457 0.863475 0.087 Uiso 1 1 calc R . . . .
C9 C 0.3391(5) 0.2285(18) 0.7763(8) 0.084(5) Uani 1 1 d . . . . .
H9 H 0.329999 0.171903 0.802347 0.101 Uiso 1 1 calc R . . . .
C10 C 0.3272(4) 0.2116(13) 0.7011(6) 0.054(3) Uani 1 1 d . . . . .
H10 H 0.309761 0.142698 0.675363 0.064 Uiso 1 1 calc R . . . .
C11 C 0.3009(3) 0.1867(10) 0.3371(5) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.2852(4) 0.1294(12) 0.2684(6) 0.053(3) Uani 1 1 d . . . . .
H12 H 0.296245 0.153556 0.234569 0.064 Uiso 1 1 calc R . . . .
C13 C 0.2532(4) 0.0366(11) 0.2487(6) 0.049(3) Uani 1 1 d . . . . .
H13 H 0.242999 -0.003129 0.201765 0.058 Uiso 1 1 calc R . . . .
C14 C 0.2362(3) 0.0020(10) 0.2964(5) 0.040(3) Uani 1 1 d . . . . .
H14 H 0.213931 -0.060153 0.283096 0.048 Uiso 1 1 calc R . . . .
C15 C 0.2526(3) 0.0602(9) 0.3633(5) 0.029(2) Uani 1 1 d . . . . .
H15 H 0.241629 0.036791 0.397416 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4589(3) 0.3314(10) 0.5360(6) 0.040(3) Uani 1 1 d . . . . .
C17 C 0.5016(4) 0.3219(15) 0.5342(8) 0.072(4) Uani 1 1 d . . . . .
H17 H 0.514191 0.390204 0.521777 0.087 Uiso 1 1 calc R . . . .
C18 C 0.5243(4) 0.2121(16) 0.5509(8) 0.074(4) Uani 1 1 d . . . . .
H18 H 0.552483 0.207209 0.549048 0.089 Uiso 1 1 calc R . . . .
C19 C 0.5086(4) 0.1108(12) 0.5698(7) 0.057(3) Uani 1 1 d . . . . .
H19 H 0.524715 0.036208 0.580201 0.069 Uiso 1 1 calc R . . . .
C20 C 0.4682(4) 0.1224(13) 0.5731(7) 0.060(4) Uani 1 1 d . . . . .
H20 H 0.456802 0.054951 0.588492 0.071 Uiso 1 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
Dy1 S1 2.817(3) . ?
Dy1 S2 2.833(3) . ?
Dy1 S3 2.830(3) . ?
Dy1 S4 2.821(3) . ?
Dy1 Na1 3.3696(5) . ?
Dy1 O1 2.331(6) . ?
Dy1 O2 2.347(6) . ?
Dy1 O3 2.339(7) . ?
Dy1 O4 2.284(7) . ?
S1 C1 1.714(10) . ?
S2 C6 1.693(13) . ?
S3 C11 1.731(11) . ?
S4 C16 1.689(11) . ?
Na1 O1 2.304(7) 7_556 ?
Na1 O1 2.304(7) . ?
Na1 O2 2.340(6) 7_556 ?
Na1 O2 2.340(6) . ?
Na1 O3 2.315(6) . ?
Na1 O3 2.315(6) 7_556 ?
O1 N1 1.315(10) . ?
O2 N2 1.358(10) . ?
O3 N3 1.353(9) . ?
O4 N4 1.364(10) . ?
N1 C1 1.389(13) . ?
N1 C5 1.383(12) . ?
N2 C6 1.360(15) . ?
N2 C10 1.328(14) . ?
N3 C11 1.358(12) . ?
N3 C15 1.351(12) . ?
N4 C16 1.393(14) . ?
N4 C20 1.320(14) . ?
C1 C2 1.373(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.40(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.35(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.359(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.434(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.38(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.36(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(16) . ?
C20 H20 0.9500 . ?

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
S1 Dy1 S2 77.76(9) . . ?
S1 Dy1 S3 87.30(8) . . ?
S1 Dy1 S4 70.19(8) . . ?
S1 Dy1 Na1 110.40(5) . . ?
S2 Dy1 Na1 96.68(6) . . ?
S3 Dy1 S2 157.94(9) . . ?
S3 Dy1 Na1 103.75(6) . . ?
S4 Dy1 S2 83.42(9) . . ?
S4 Dy1 S3 76.24(9) . . ?
S4 Dy1 Na1 179.41(7) . . ?
O1 Dy1 S1 67.46(18) . . ?
O1 Dy1 S2 90.54(19) . . ?
O1 Dy1 S3 98.68(19) . . ?
O1 Dy1 S4 137.54(19) . . ?
O1 Dy1 Na1 43.05(18) . . ?
O1 Dy1 O2 77.6(2) . . ?
O1 Dy1 O3 73.1(2) . . ?
O2 Dy1 S1 129.92(19) . . ?
O2 Dy1 S2 67.57(18) . . ?
O2 Dy1 S3 133.93(18) . . ?
O2 Dy1 S4 135.69(16) . . ?
O2 Dy1 Na1 43.95(14) . . ?
O3 Dy1 S1 128.67(16) . . ?
O3 Dy1 S2 134.76(16) . . ?
O3 Dy1 S3 67.29(16) . . ?
O3 Dy1 S4 136.34(16) . . ?
O3 Dy1 Na1 43.33(15) . . ?
O3 Dy1 O2 67.8(2) . . ?
O4 Dy1 S1 138.60(18) . . ?
O4 Dy1 S2 93.1(2) . . ?
O4 Dy1 S3 87.5(2) . . ?
O4 Dy1 S4 68.68(19) . . ?
O4 Dy1 Na1 110.74(17) . . ?
O4 Dy1 O1 153.8(2) . . ?
O4 Dy1 O2 79.8(2) . . ?
O4 Dy1 O3 86.1(2) . . ?
C1 S1 Dy1 102.6(4) . . ?
C6 S2 Dy1 101.7(4) . . ?
C11 S3 Dy1 102.6(3) . . ?
C16 S4 Dy1 99.2(4) . . ?
Dy1 Na1 Dy1 180.0 . 7_556 ?
O1 Na1 Dy1 43.69(15) 7_556 7_556 ?
O1 Na1 Dy1 136.31(15) . 7_556 ?
O1 Na1 Dy1 136.31(15) 7_556 . ?
O1 Na1 Dy1 43.69(15) . . ?
O1 Na1 O1 180.0 7_556 . ?
O1 Na1 O2 78.3(2) 7_556 7_556 ?
O1 Na1 O2 101.7(2) 7_556 . ?
O1 Na1 O2 78.3(2) . . ?
O1 Na1 O2 101.7(2) . 7_556 ?
O1 Na1 O3 74.1(2) . . ?
O1 Na1 O3 105.9(2) . 7_556 ?
O1 Na1 O3 74.1(2) 7_556 7_556 ?
O1 Na1 O3 105.9(2) 7_556 . ?
O2 Na1 Dy1 135.88(16) . 7_556 ?
O2 Na1 Dy1 44.13(16) 7_556 7_556 ?
O2 Na1 Dy1 44.12(16) . . ?
O2 Na1 Dy1 135.87(16) 7_556 . ?
O2 Na1 O2 180.0 . 7_556 ?
O3 Na1 Dy1 136.11(16) . 7_556 ?
O3 Na1 Dy1 43.90(16) . . ?
O3 Na1 Dy1 43.89(16) 7_556 7_556 ?
O3 Na1 Dy1 136.10(16) 7_556 . ?
O3 Na1 O2 111.7(2) 7_556 . ?
O3 Na1 O2 68.3(2) . . ?
O3 Na1 O2 68.3(2) 7_556 7_556 ?
O3 Na1 O2 111.7(2) . 7_556 ?
O3 Na1 O3 180.0 7_556 . ?
Na1 O1 Dy1 93.3(2) . . ?
N1 O1 Dy1 131.0(6) . . ?
N1 O1 Na1 134.7(5) . . ?
Na1 O2 Dy1 91.9(2) . . ?
N2 O2 Dy1 129.0(6) . . ?
N2 O2 Na1 124.1(5) . . ?
Na1 O3 Dy1 92.8(2) . . ?
N3 O3 Dy1 130.2(5) . . ?
N3 O3 Na1 121.1(5) . . ?
N4 O4 Dy1 129.2(6) . . ?
O1 N1 C1 120.8(8) . . ?
O1 N1 C5 119.2(9) . . ?
C5 N1 C1 120.1(9) . . ?
O2 N2 C6 120.0(9) . . ?
C10 N2 O2 116.1(10) . . ?
C10 N2 C6 123.9(10) . . ?
O3 N3 C11 120.9(8) . . ?
C15 N3 O3 117.9(7) . . ?
C15 N3 C11 121.0(8) . . ?
O4 N4 C16 116.4(8) . . ?
C20 N4 O4 118.9(10) . . ?
C20 N4 C16 124.6(9) . . ?
N1 C1 S1 117.8(8) . . ?
C2 C1 S1 125.1(9) . . ?
C2 C1 N1 117.0(9) . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 123.1(12) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(11) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(10) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 H5 119.1 . . ?
C4 C5 N1 121.8(11) . . ?
C4 C5 H5 119.1 . . ?
N2 C6 S2 120.4(7) . . ?
N2 C6 C7 116.0(12) . . ?
C7 C6 S2 123.6(11) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(14) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(12) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.5(15) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 120.6(14) . . ?
N2 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
N3 C11 S3 118.1(8) . . ?
N3 C11 C12 117.9(10) . . ?
C12 C11 S3 124.1(8) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(10) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(10) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 121.4 . . ?
C15 C14 C13 117.2(11) . . ?
C15 C14 H14 121.4 . . ?
N3 C15 C14 122.9(9) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N4 C16 S4 122.5(7) . . ?
N4 C16 C17 114.1(11) . . ?
C17 C16 S4 123.4(10) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(14) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 118.2 . . ?
C19 C18 C17 123.6(12) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 H19 121.8 . . ?
C18 C19 C20 116.3(12) . . ?
C20 C19 H19 121.8 . . ?
N4 C20 C19 122.0(14) . . ?
N4 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?

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
Dy1 S1 C1 N1 -4.3(8) . . . . ?
Dy1 S1 C1 C2 179.2(8) . . . . ?
Dy1 S2 C6 N2 -8.0(8) . . . . ?
Dy1 S2 C6 C7 172.4(8) . . . . ?
Dy1 S3 C11 N3 -2.3(8) . . . . ?
Dy1 S3 C11 C12 177.2(9) . . . . ?
Dy1 S4 C16 N4 -9.7(9) . . . . ?
Dy1 S4 C16 C17 169.2(10) . . . . ?
Dy1 O1 N1 C1 5.9(12) . . . . ?
Dy1 O1 N1 C5 -174.2(6) . . . . ?
Dy1 O2 N2 C6 10.3(12) . . . . ?
Dy1 O2 N2 C10 -172.6(7) . . . . ?
Dy1 O3 N3 C11 11.3(12) . . . . ?
Dy1 O3 N3 C15 -172.0(6) . . . . ?
Dy1 O4 N4 C16 21.6(12) . . . . ?
Dy1 O4 N4 C20 -161.9(8) . . . . ?
S1 C1 C2 C3 -180.0(8) . . . . ?
S2 C6 C7 C8 177.5(9) . . . . ?
S3 C11 C12 C13 -179.9(9) . . . . ?
S4 C16 C17 C18 -178.6(11) . . . . ?
Na1 O1 N1 C1 171.0(6) . . . . ?
Na1 O1 N1 C5 -9.1(13) . . . . ?
Na1 O2 N2 C6 -116.7(8) . . . . ?
Na1 O2 N2 C10 60.4(11) . . . . ?
Na1 O3 N3 C11 137.0(7) . . . . ?
Na1 O3 N3 C15 -46.3(10) . . . . ?
O1 N1 C1 S1 0.5(12) . . . . ?
O1 N1 C1 C2 177.2(8) . . . . ?
O1 N1 C5 C4 -179.5(9) . . . . ?
O2 N2 C6 S2 1.0(12) . . . . ?
O2 N2 C6 C7 -179.4(8) . . . . ?
O2 N2 C10 C9 -179.7(11) . . . . ?
O3 N3 C11 S3 -4.1(12) . . . . ?
O3 N3 C11 C12 176.4(9) . . . . ?
O3 N3 C15 C14 -176.7(8) . . . . ?
O4 N4 C16 S4 -3.2(13) . . . . ?
O4 N4 C16 C17 177.8(9) . . . . ?
O4 N4 C20 C19 -179.5(10) . . . . ?
N1 C1 C2 C3 3.5(14) . . . . ?
N2 C6 C7 C8 -2.0(15) . . . . ?
N3 C11 C12 C13 -0.4(16) . . . . ?
N4 C16 C17 C18 0.4(18) . . . . ?
C1 N1 C5 C4 0.4(14) . . . . ?
C1 C2 C3 C4 -2.0(15) . . . . ?
C2 C3 C4 C5 -0.5(15) . . . . ?
C3 C4 C5 N1 1.2(15) . . . . ?
C5 N1 C1 S1 -179.5(7) . . . . ?
C5 N1 C1 C2 -2.7(13) . . . . ?
C6 N2 C10 C9 -2.8(18) . . . . ?
C6 C7 C8 C9 -0.7(19) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C8 C9 C10 N2 0(2) . . . . ?
C10 N2 C6 S2 -175.8(9) . . . . ?
C10 N2 C6 C7 3.8(15) . . . . ?
C11 N3 C15 C14 -0.1(14) . . . . ?
C11 C12 C13 C14 1.1(18) . . . . ?
C12 C13 C14 C15 -1.3(16) . . . . ?
C13 C14 C15 N3 0.8(15) . . . . ?
C15 N3 C11 S3 179.4(7) . . . . ?
C15 N3 C11 C12 -0.1(14) . . . . ?
C16 N4 C20 C19 -3.4(18) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 N4 3.0(19) . . . . ?
C20 N4 C16 S4 -179.5(9) . . . . ?
C20 N4 C16 C17 1.5(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 550 electrons were 
found in a volume of 2288Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4 [HNC6H15]+ and 16 [CH3OH] per Unit Cell 
which account for 520 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.992 -0.358 1145.7 274.4 '4 HNC6H15+'
2 0.500 -0.606 -0.888 1145.7 274.4 '16 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2245956'
loop_
_audit_author_name
_audit_author_address
'Tian Han'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_audit_creation_date             2023-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21.29 H22.57 Dy N4 Na O6 S4, 0.74(C H4 O)'
_chemical_formula_sum            'C22.02 H25.52 Dy N4 Na O6.74 S4'
_chemical_formula_weight         767.79
_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'
Dy Dy -0.1892 4.4098 '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'
Na Na 0.0362 0.0249 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.0840(8)
_cell_length_b                   13.8668(10)
_cell_length_c                   20.6024(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.591(3)
_cell_angle_gamma                90
_cell_volume                     2855.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7351
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.576
_exptl_absorpt_coefficient_mu    2.971
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 28104 reflections, Rint = 0.0558
 (14403 with I > 3sig(I), Rint = 0.0409)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5013
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.994
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4102
_reflns_number_total             5013
_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 V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.879
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.099
_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)+32.8390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0944
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O5-H5B = O5-H5A
 0.87 with sigma of 0.02
 H5B-H5A
 1.38 with sigma of 0.04
 O7-C22 \\sim O7A-C22A
 with sigma of 0.02
 Na1-H5B \\sim Na1-H5A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim C22: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
O7 \\sim C22 \\sim C22A \\sim O7A: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C23 \\sim O5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H5B)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Sof(O7)=Sof(H7A)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(2)
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(O7A)=Sof(H7AA)=FVAR(3)
5.a Me refined with riding coordinates:
 C23(H23A,H23B,H23C)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C22A(H22D,H22E,H22F)
5.d Idealised tetrahedral OH refined as rotating group:
 O7(H7A), O7A(H7AA)
;
_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
Dy1 Dy -0.35597(3) -0.37513(2) -0.66264(2) 0.01855(10) Uani 1 1 d . . . . .
S1 S -0.4148(2) -0.50531(14) -0.77100(9) 0.0288(5) Uani 1 1 d . . . . .
S2 S -0.1287(2) -0.31770(16) -0.72148(10) 0.0336(5) Uani 1 1 d . . . . .
S3 S -0.2106(2) -0.28510(16) -0.55016(11) 0.0414(5) Uani 1 1 d . . . . .
S4 S -0.13969(19) -0.50441(14) -0.63153(9) 0.0253(4) Uani 1 1 d . . . . .
Na1 Na -0.6238(3) -0.2161(2) -0.71081(13) 0.0252(6) Uani 1 1 d D . . . .
O1 O -0.5858(5) -0.3900(3) -0.6959(2) 0.0226(11) Uani 1 1 d . . . . .
O2 O -0.4059(5) -0.2574(4) -0.7410(2) 0.0262(12) Uani 1 1 d . . . . .
O3 O -0.4838(5) -0.2618(3) -0.6117(2) 0.0239(11) Uani 1 1 d . . . . .
O4 O -0.4014(5) -0.4909(3) -0.5875(2) 0.0226(11) Uani 1 1 d . . . . .
O5 O -0.8331(6) -0.1994(5) -0.6710(3) 0.0418(15) Uani 1 1 d D U . . .
H5B H -0.853(6) -0.157(9) -0.643(6) 0.063 Uiso 0.71(2) 1 d DR . P A 1
H5A H -0.908(3) -0.226(6) -0.688(3) 0.063 Uiso 1 1 d DR . . . .
O6 O -0.7381(7) -0.2134(5) -0.8151(3) 0.0439(17) Uani 1 1 d . . . . .
H6 H -0.762(10) -0.166(7) -0.826(5) 0.05(3) Uiso 1 1 d . . . . .
N1 N -0.6529(6) -0.4424(4) -0.7441(3) 0.0246(14) Uani 1 1 d . . . . .
N2 N -0.3328(6) -0.2180(4) -0.7839(3) 0.0221(13) Uani 1 1 d . . . . .
N3 N -0.4575(7) -0.2149(4) -0.5543(3) 0.0255(14) Uani 1 1 d . . . . .
N4 N -0.3124(6) -0.5391(4) -0.5459(3) 0.0169(12) Uani 1 1 d . . . . .
C1 C -0.5860(8) -0.4992(5) -0.7831(3) 0.0275(18) Uani 1 1 d . . . . .
C2 C -0.6674(10) -0.5519(6) -0.8318(4) 0.044(2) Uani 1 1 d . . . . .
H2 H -0.625546 -0.591768 -0.860620 0.053 Uiso 1 1 calc R . . . .
C3 C -0.8033(11) -0.5477(8) -0.8391(5) 0.063(3) Uani 1 1 d . . . . .
H3 H -0.855112 -0.583935 -0.872391 0.076 Uiso 1 1 calc R . . . .
C4 C -0.8660(10) -0.4891(7) -0.7966(5) 0.057(3) Uani 1 1 d . . . . .
H4 H -0.960742 -0.485534 -0.800301 0.068 Uiso 1 1 calc R . . . .
C5 C -0.7885(8) -0.4377(6) -0.7502(4) 0.036(2) Uani 1 1 d . . . . .
H5 H -0.829808 -0.397498 -0.721352 0.043 Uiso 1 1 calc R . . . .
C6 C -0.1984(7) -0.2369(5) -0.7800(3) 0.0245(16) Uani 1 1 d . . . . .
C7 C -0.1272(8) -0.1881(6) -0.8232(3) 0.0293(18) Uani 1 1 d . . . . .
H7 H -0.033797 -0.199327 -0.821358 0.035 Uiso 1 1 calc R . . . .
C8 C -0.1883(8) -0.1242(6) -0.8685(3) 0.0314(18) Uani 1 1 d . . . . .
H8 H -0.137450 -0.090992 -0.897061 0.038 Uiso 1 1 calc R . . . .
C9 C -0.3257(8) -0.1084(5) -0.8722(4) 0.0306(18) Uani 1 1 d . . . . .
H9 H -0.370309 -0.065575 -0.903782 0.037 Uiso 1 1 calc R . . . .
C10 C -0.3943(7) -0.1561(5) -0.8293(3) 0.0233(17) Uani 1 1 d . . . . .
H10 H -0.487884 -0.145707 -0.831249 0.028 Uiso 1 1 calc R . . . .
C11 C -0.3323(9) -0.2193(5) -0.5194(4) 0.033(2) Uani 1 1 d . . . . .
C12 C -0.3144(11) -0.1692(6) -0.4596(4) 0.048(3) Uani 1 1 d . . . . .
H12 H -0.229846 -0.171568 -0.433145 0.057 Uiso 1 1 calc R . . . .
C13 C -0.4154(12) -0.1174(7) -0.4387(4) 0.056(3) Uani 1 1 d . . . . .
H13 H -0.400699 -0.083703 -0.398211 0.068 Uiso 1 1 calc R . . . .
C14 C -0.5391(11) -0.1138(6) -0.4763(4) 0.047(2) Uani 1 1 d . . . . .
H14 H -0.609746 -0.077421 -0.462056 0.057 Uiso 1 1 calc R . . . .
C15 C -0.5590(9) -0.1631(6) -0.5343(4) 0.037(2) Uani 1 1 d . . . . .
H15 H -0.643794 -0.161072 -0.560548 0.045 Uiso 1 1 calc R . . . .
C16 C -0.1835(7) -0.5493(5) -0.5591(3) 0.0195(15) Uani 1 1 d . . . . .
C17 C -0.0945(8) -0.5985(6) -0.5124(4) 0.033(2) Uani 1 1 d . . . . .
H17 H -0.004183 -0.606907 -0.519720 0.039 Uiso 1 1 calc R . . . .
C18 C -0.1353(8) -0.6347(6) -0.4561(3) 0.0311(18) Uani 1 1 d . . . . .
H18 H -0.072947 -0.665862 -0.424313 0.037 Uiso 1 1 calc R . . . .
C19 C -0.2674(7) -0.6255(5) -0.4463(3) 0.0244(15) Uani 1 1 d . . . . .
H19 H -0.297609 -0.651775 -0.408222 0.029 Uiso 1 1 calc R . . . .
C20 C -0.3532(8) -0.5787(5) -0.4915(3) 0.0237(16) Uani 1 1 d . . . . .
H20 H -0.444552 -0.573297 -0.485131 0.028 Uiso 1 1 calc R . . . .
C21 C -0.7346(13) -0.2685(8) -0.8715(4) 0.067(3) Uani 1 1 d . . . . .
H21A H -0.689210 -0.329837 -0.859881 0.101 Uiso 1 1 calc GR . . . .
H21B H -0.685926 -0.233284 -0.902187 0.101 Uiso 1 1 calc GR . . . .
H21C H -0.826148 -0.281222 -0.892165 0.101 Uiso 1 1 calc GR . . . .
O7 O -0.930(3) -0.078(2) -0.5059(13) 0.088(5) Uani 0.362(14) 1 d D U P B 2
H7A H -0.858773 -0.105207 -0.490029 0.132 Uiso 0.362(14) 1 calc GR . P B 2
C22 C -1.029(3) -0.111(3) -0.4772(17) 0.088(5) Uani 0.362(14) 1 d D U P B 2
H22A H -1.072210 -0.164328 -0.502569 0.132 Uiso 0.362(14) 1 calc GR . P B 2
H22B H -1.094322 -0.058860 -0.474343 0.132 Uiso 0.362(14) 1 calc GR . P B 2
H22C H -0.994687 -0.132819 -0.432986 0.132 Uiso 0.362(14) 1 calc GR . P B 2
C23 C -0.875(3) -0.113(2) -0.6708(17) 0.039(8) Uani 0.29(2) 1 d . U P A 2
H23A H -0.961551 -0.112003 -0.653883 0.059 Uiso 0.29(2) 1 calc R . P A 2
H23B H -0.810537 -0.073718 -0.642848 0.059 Uiso 0.29(2) 1 calc R . P A 2
H23C H -0.886100 -0.087821 -0.715554 0.059 Uiso 0.29(2) 1 calc R . P A 2
C22A C -0.874(4) -0.062(2) -0.5641(18) 0.088(5) Uani 0.375(14) 1 d D U P C 1
H22D H -0.848979 -0.071112 -0.607918 0.132 Uiso 0.375(14) 1 calc GR . P C 1
H22E H -0.795471 -0.043250 -0.533690 0.132 Uiso 0.375(14) 1 calc GR . P C 1
H22F H -0.941937 -0.010600 -0.565546 0.132 Uiso 0.375(14) 1 calc GR . P C 1
O7A O -0.924(3) -0.1419(18) -0.5442(13) 0.088(5) Uani 0.375(14) 1 d D U P C 1
H7AA H -0.909376 -0.144797 -0.503116 0.132 Uiso 0.375(14) 1 calc GR . P C 1


_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 S1 2.8713(19) . ?
Dy1 S2 2.8441(19) . ?
Dy1 S3 2.860(2) . ?
Dy1 S4 2.8306(19) . ?
Dy1 Na1 3.526(3) . ?
Dy1 O1 2.338(5) . ?
Dy1 O2 2.304(5) . ?
Dy1 O3 2.364(5) . ?
Dy1 O4 2.317(4) . ?
S1 Na1 2.980(3) 2_443 ?
S1 C1 1.714(8) . ?
S2 C6 1.726(7) . ?
S3 C11 1.715(9) . ?
S4 C16 1.727(6) . ?
Na1 O1 2.454(5) . ?
Na1 O2 2.430(6) . ?
Na1 O3 2.409(5) . ?
Na1 O5 2.374(6) . ?
Na1 O6 2.300(7) . ?
O1 N1 1.339(7) . ?
O2 N2 1.340(7) . ?
O3 N3 1.345(7) . ?
O4 N4 1.336(7) . ?
O5 H5B 0.87(2) . ?
O5 H5A 0.86(2) . ?
O5 C23 1.27(3) . ?
O6 H6 0.73(9) . ?
O6 C21 1.396(11) . ?
N1 C1 1.365(9) . ?
N1 C5 1.358(10) . ?
N2 C6 1.372(9) . ?
N2 C10 1.358(9) . ?
N3 C11 1.369(10) . ?
N3 C15 1.358(10) . ?
N4 C16 1.370(9) . ?
N4 C20 1.360(8) . ?
C1 C2 1.413(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.354(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.351(10) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O7 H7A 0.8400 . ?
O7 C22 1.31(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C22A O7A 1.31(3) . ?
O7A H7AA 0.8400 . ?

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
S1 Dy1 Na1 95.88(6) . . ?
S2 Dy1 S1 86.56(6) . . ?
S2 Dy1 S3 82.39(7) . . ?
S2 Dy1 Na1 109.60(6) . . ?
S3 Dy1 S1 159.32(6) . . ?
S3 Dy1 Na1 104.28(6) . . ?
S4 Dy1 S1 81.47(6) . . ?
S4 Dy1 S2 68.51(5) . . ?
S4 Dy1 S3 78.22(6) . . ?
S4 Dy1 Na1 176.77(6) . . ?
O1 Dy1 S1 67.77(12) . . ?
O1 Dy1 S2 136.32(11) . . ?
O1 Dy1 S3 131.16(12) . . ?
O1 Dy1 S4 135.65(12) . . ?
O1 Dy1 Na1 43.91(12) . . ?
O1 Dy1 O3 67.11(16) . . ?
O2 Dy1 S1 84.08(14) . . ?
O2 Dy1 S2 67.47(13) . . ?
O2 Dy1 S3 107.45(14) . . ?
O2 Dy1 S4 134.24(12) . . ?
O2 Dy1 Na1 43.25(13) . . ?
O2 Dy1 O1 74.97(17) . . ?
O2 Dy1 O3 76.07(17) . . ?
O2 Dy1 O4 156.15(17) . . ?
O3 Dy1 S1 133.97(12) . . ?
O3 Dy1 S2 121.37(13) . . ?
O3 Dy1 S3 66.50(12) . . ?
O3 Dy1 S4 140.29(12) . . ?
O3 Dy1 Na1 42.88(12) . . ?
O4 Dy1 S1 92.59(13) . . ?
O4 Dy1 S2 136.06(12) . . ?
O4 Dy1 S3 83.47(13) . . ?
O4 Dy1 S4 67.94(12) . . ?
O4 Dy1 Na1 114.17(12) . . ?
O4 Dy1 O1 81.90(16) . . ?
O4 Dy1 O3 89.77(16) . . ?
Dy1 S1 Na1 134.24(9) . 2_443 ?
C1 S1 Dy1 100.5(3) . . ?
C1 S1 Na1 100.2(3) . 2_443 ?
C6 S2 Dy1 101.7(2) . . ?
C11 S3 Dy1 102.5(3) . . ?
C16 S4 Dy1 98.4(2) . . ?
S1 Na1 Dy1 122.74(10) 2_453 . ?
O1 Na1 Dy1 41.36(12) . . ?
O1 Na1 S1 163.50(17) . 2_453 ?
O2 Na1 Dy1 40.51(12) . . ?
O2 Na1 S1 93.51(15) . 2_453 ?
O2 Na1 O1 70.67(17) . . ?
O3 Na1 Dy1 41.90(12) . . ?
O3 Na1 S1 107.04(15) . 2_453 ?
O3 Na1 O1 64.61(17) . . ?
O3 Na1 O2 72.94(18) . . ?
O5 Na1 Dy1 130.31(18) . . ?
O5 Na1 S1 94.84(19) . 2_453 ?
O5 Na1 O1 100.6(2) . . ?
O5 Na1 O2 170.6(2) . . ?
O5 Na1 O3 100.4(2) . . ?
O6 Na1 Dy1 122.9(2) . . ?
O6 Na1 S1 85.6(2) . 2_453 ?
O6 Na1 O1 100.6(2) . . ?
O6 Na1 O2 97.1(2) . . ?
O6 Na1 O3 164.0(2) . . ?
O6 Na1 O5 87.8(2) . . ?
Dy1 O1 Na1 94.73(18) . . ?
N1 O1 Dy1 130.5(4) . . ?
N1 O1 Na1 112.7(4) . . ?
Dy1 O2 Na1 96.24(17) . . ?
N2 O2 Dy1 131.5(4) . . ?
N2 O2 Na1 131.9(4) . . ?
Dy1 O3 Na1 95.23(17) . . ?
N3 O3 Dy1 131.0(4) . . ?
N3 O3 Na1 130.0(4) . . ?
N4 O4 Dy1 126.9(4) . . ?
Na1 O5 H5B 126(3) . . ?
Na1 O5 H5A 126(3) . . ?
H5B O5 H5A 107(5) . . ?
C23 O5 Na1 114.0(14) . . ?
C23 O5 H5A 97(6) . . ?
Na1 O6 H6 114(8) . . ?
C21 O6 Na1 134.8(6) . . ?
C21 O6 H6 106(8) . . ?
O1 N1 C1 120.6(6) . . ?
O1 N1 C5 116.5(6) . . ?
C5 N1 C1 122.9(7) . . ?
O2 N2 C6 120.6(6) . . ?
O2 N2 C10 118.1(6) . . ?
C10 N2 C6 121.3(6) . . ?
O3 N3 C11 120.0(6) . . ?
O3 N3 C15 117.0(7) . . ?
C15 N3 C11 123.0(7) . . ?
O4 N4 C16 119.9(5) . . ?
O4 N4 C20 118.7(6) . . ?
C20 N4 C16 121.4(6) . . ?
N1 C1 S1 120.6(6) . . ?
N1 C1 C2 115.5(7) . . ?
C2 C1 S1 123.9(6) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.6(8) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(8) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(9) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 H5 119.3 . . ?
C4 C5 N1 121.3(8) . . ?
C4 C5 H5 119.3 . . ?
N2 C6 S2 118.2(5) . . ?
N2 C6 C7 117.3(7) . . ?
C7 C6 S2 124.4(6) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.7(7) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(7) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.3(7) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 121.9(7) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N3 C11 S3 119.0(6) . . ?
N3 C11 C12 116.1(8) . . ?
C12 C11 S3 124.8(7) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(9) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(8) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(9) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 120.0(9) . . ?
N3 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N4 C16 S4 119.5(5) . . ?
N4 C16 C17 116.8(6) . . ?
C17 C16 S4 123.7(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(7) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.5(7) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(7) . . ?
C20 C19 H19 120.5 . . ?
N4 C20 H20 119.1 . . ?
C19 C20 N4 121.8(7) . . ?
C19 C20 H20 119.1 . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O7 H7A 109.5 . . ?
O7 C22 H22A 109.5 . . ?
O7 C22 H22B 109.5 . . ?
O7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
O7A C22A H22D 109.5 . . ?
O7A C22A H22E 109.5 . . ?
O7A C22A H22F 109.5 . . ?
C22A O7A H7AA 109.5 . . ?

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
Dy1 S1 C1 N1 -0.6(6) . . . . ?
Dy1 S1 C1 C2 -179.4(6) . . . . ?
Dy1 S2 C6 N2 1.5(6) . . . . ?
Dy1 S2 C6 C7 -179.4(6) . . . . ?
Dy1 S3 C11 N3 -6.1(6) . . . . ?
Dy1 S3 C11 C12 173.0(7) . . . . ?
Dy1 S4 C16 N4 18.8(6) . . . . ?
Dy1 S4 C16 C17 -162.7(6) . . . . ?
Dy1 O1 N1 C1 0.1(9) . . . . ?
Dy1 O1 N1 C5 178.3(5) . . . . ?
Dy1 O2 N2 C6 -9.3(9) . . . . ?
Dy1 O2 N2 C10 173.3(5) . . . . ?
Dy1 O3 N3 C11 9.4(9) . . . . ?
Dy1 O3 N3 C15 -171.7(5) . . . . ?
Dy1 O4 N4 C16 -23.3(8) . . . . ?
Dy1 O4 N4 C20 158.0(5) . . . . ?
S1 C1 C2 C3 178.0(8) . . . . ?
S2 C6 C7 C8 -179.7(6) . . . . ?
S3 C11 C12 C13 179.2(8) . . . . ?
S4 C16 C17 C18 -178.5(6) . . . . ?
Na1 S1 C1 N1 138.3(5) 2_443 . . . ?
Na1 S1 C1 C2 -40.5(7) 2_443 . . . ?
Na1 O1 N1 C1 118.4(6) . . . . ?
Na1 O1 N1 C5 -63.4(7) . . . . ?
Na1 O2 N2 C6 162.1(5) . . . . ?
Na1 O2 N2 C10 -15.3(9) . . . . ?
Na1 O3 N3 C11 -143.2(5) . . . . ?
Na1 O3 N3 C15 35.6(8) . . . . ?
O1 N1 C1 S1 0.4(9) . . . . ?
O1 N1 C1 C2 179.4(6) . . . . ?
O1 N1 C5 C4 -178.9(8) . . . . ?
O2 N2 C6 S2 3.6(9) . . . . ?
O2 N2 C6 C7 -175.6(6) . . . . ?
O2 N2 C10 C9 176.1(7) . . . . ?
O3 N3 C11 S3 0.1(9) . . . . ?
O3 N3 C11 C12 -179.1(7) . . . . ?
O3 N3 C15 C14 179.8(7) . . . . ?
O4 N4 C16 S4 -3.0(8) . . . . ?
O4 N4 C16 C17 178.3(6) . . . . ?
O4 N4 C20 C19 -177.7(6) . . . . ?
N1 C1 C2 C3 -0.8(13) . . . . ?
N2 C6 C7 C8 -0.5(11) . . . . ?
N3 C11 C12 C13 -1.7(13) . . . . ?
N4 C16 C17 C18 0.1(11) . . . . ?
C1 N1 C5 C4 -0.7(13) . . . . ?
C1 C2 C3 C4 -0.2(16) . . . . ?
C2 C3 C4 C5 0.8(17) . . . . ?
C3 C4 C5 N1 -0.3(15) . . . . ?
C5 N1 C1 S1 -177.6(6) . . . . ?
C5 N1 C1 C2 1.3(11) . . . . ?
C6 N2 C10 C9 -1.3(11) . . . . ?
C6 C7 C8 C9 -1.0(12) . . . . ?
C7 C8 C9 C10 1.4(12) . . . . ?
C8 C9 C10 N2 -0.3(11) . . . . ?
C10 N2 C6 S2 -179.1(5) . . . . ?
C10 N2 C6 C7 1.7(10) . . . . ?
C11 N3 C15 C14 -1.3(12) . . . . ?
C11 C12 C13 C14 0.5(15) . . . . ?
C12 C13 C14 C15 0.4(14) . . . . ?
C13 C14 C15 N3 0.0(13) . . . . ?
C15 N3 C11 S3 -178.7(6) . . . . ?
C15 N3 C11 C12 2.1(11) . . . . ?
C16 N4 C20 C19 3.5(10) . . . . ?
C16 C17 C18 C19 2.2(12) . . . . ?
C17 C18 C19 C20 -1.7(12) . . . . ?
C18 C19 C20 N4 -1.1(11) . . . . ?
C20 N4 C16 S4 175.7(5) . . . . ?
C20 N4 C16 C17 -3.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2245957'
loop_
_audit_author_name
_audit_author_address
'Tian Han'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_audit_creation_date             2023-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20.17 H20.33 Dy N4 Na O6 S4, 1.23(H2 O), 0.77(C H4 O)'
_chemical_formula_sum            'C20.93 H25.87 Dy N4 Na O8 S4'
_chemical_formula_weight         775.28
_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'
Dy Dy -0.1892 4.4098 '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'
Na Na 0.0362 0.0249 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7198(11)
_cell_length_b                   13.9626(11)
_cell_length_c                   15.8515(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.676(3)
_cell_angle_gamma                90
_cell_volume                     2814.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    3.019
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6428
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1112 before and 0.0524 after correction. The Ratio of minimum to maximum transmission is 0.8621. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1538
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39350
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5879
_reflns_number_total             6464
_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 V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6464
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+3.0328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 O8-H8A
 0.86 with sigma of 0.02
3. Rigid bond restraints
 C22, O9, O8
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
4. Uiso/Uaniso restraints and constraints
O5 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C22, O9, O8
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
6. Others
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(1)
 Sof(H5B)=FVAR(1)
 Sof(O9)=Sof(H9A)=Sof(H9B)=1-FVAR(2)
 Sof(O8)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(H8A)=FVAR(2)
7.a Free rotating group:
 O9(H8A,H9A,H9B)
7.b Rotating group:
 O5(H5B,H5A), O6(H6A,H6B)
7.c Me refined with riding coordinates:
 C21(H21A,H21B,H21C)
7.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20)
7.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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
Dy1 Dy 0.58429(2) 0.37020(2) 0.72275(2) 0.01443(5) Uani 1 1 d . . . . .
S1 S 0.71758(5) 0.51046(5) 0.79921(4) 0.02104(14) Uani 1 1 d . . . . .
S2 S 0.52956(5) 0.30797(6) 0.88680(4) 0.02134(15) Uani 1 1 d . . . . .
S3 S 0.39381(5) 0.26969(6) 0.68735(4) 0.02428(15) Uani 1 1 d . . . . .
S4 S 0.43503(6) 0.49281(6) 0.79570(4) 0.02347(15) Uani 1 1 d . . . . .
Na1 Na 0.78317(9) 0.21707(9) 0.65191(7) 0.0217(2) Uani 1 1 d . . . . .
O1 O 0.73978(14) 0.38923(14) 0.64888(11) 0.0181(4) Uani 1 1 d . . . . .
O2 O 0.70367(15) 0.26114(15) 0.78124(11) 0.0218(4) Uani 1 1 d . . . . .
O3 O 0.59921(14) 0.26008(15) 0.61339(11) 0.0199(4) Uani 1 1 d . . . . .
O4 O 0.51462(15) 0.47933(15) 0.62615(11) 0.0205(4) Uani 1 1 d . . . . .
O5 O 0.9599(2) 0.2170(2) 0.69401(19) 0.0467(7) Uani 1 1 d . U . . .
H5B H 1.017169 0.240061 0.665331 0.070 Uiso 0.833(11) 1 d GR . P A 1
H5A H 0.982897 0.155034 0.692280 0.070 Uiso 1 1 d GR . . A .
O6 O 0.82556(18) 0.16765(19) 0.51605(14) 0.0327(5) Uani 1 1 d . . . . .
H6A H 0.841640 0.106884 0.516820 0.049 Uiso 1 1 d GR . . . .
H6B H 0.883125 0.196076 0.501038 0.049 Uiso 1 1 d GR . . . .
N1 N 0.82320(17) 0.44499(17) 0.66757(13) 0.0164(4) Uani 1 1 d . . . . .
N2 N 0.71206(18) 0.22230(17) 0.85854(13) 0.0184(5) Uani 1 1 d . . . . .
N3 N 0.52482(18) 0.21012(18) 0.57043(14) 0.0202(5) Uani 1 1 d . . . . .
N4 N 0.42902(17) 0.53395(17) 0.63138(13) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.8246(2) 0.5039(2) 0.73641(17) 0.0194(5) Uani 1 1 d . . . . .
C2 C 0.9161(2) 0.5593(2) 0.7498(2) 0.0256(6) Uani 1 1 d . . . . .
H2 H 0.920876 0.600717 0.797323 0.031 Uiso 1 1 calc R . . . .
C3 C 0.9982(2) 0.5552(2) 0.6964(2) 0.0278(6) Uani 1 1 d . . . . .
H3 H 1.058830 0.593610 0.706732 0.033 Uiso 1 1 calc R . . . .
C4 C 0.9927(2) 0.4945(2) 0.6266(2) 0.0272(6) Uani 1 1 d . . . . .
H4 H 1.049133 0.491100 0.588708 0.033 Uiso 1 1 calc R . . . .
C5 C 0.9050(2) 0.4403(2) 0.61396(17) 0.0225(6) Uani 1 1 d . . . . .
H5 H 0.900554 0.398296 0.566843 0.027 Uiso 1 1 calc R . . . .
C6 C 0.6346(2) 0.2363(2) 0.91512(16) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.6464(2) 0.1901(2) 0.99353(17) 0.0238(6) Uani 1 1 d . . . . .
H7 H 0.593903 0.198117 1.034371 0.029 Uiso 1 1 calc R . . . .
C8 C 0.7321(3) 0.1337(2) 1.01226(19) 0.0270(7) Uani 1 1 d . . . . .
H8 H 0.738311 0.101745 1.065093 0.032 Uiso 1 1 calc R . . . .
C9 C 0.8101(3) 0.1237(2) 0.95305(19) 0.0280(7) Uani 1 1 d . . . . .
H9 H 0.870525 0.085673 0.965400 0.034 Uiso 1 1 calc R . . . .
C10 C 0.7987(2) 0.1692(2) 0.87678(18) 0.0244(6) Uani 1 1 d . . . . .
H10 H 0.852000 0.163355 0.836383 0.029 Uiso 1 1 calc R . . . .
C11 C 0.4242(2) 0.2076(2) 0.59827(18) 0.0216(6) Uani 1 1 d . . . . .
C12 C 0.3515(2) 0.1522(2) 0.5505(2) 0.0288(7) Uani 1 1 d . . . . .
H12 H 0.280984 0.147831 0.568276 0.035 Uiso 1 1 calc R . . . .
C13 C 0.3799(3) 0.1047(3) 0.4794(2) 0.0372(8) Uani 1 1 d . . . . .
H13 H 0.329516 0.067881 0.448160 0.045 Uiso 1 1 calc R . . . .
C14 C 0.4831(3) 0.1106(3) 0.4531(2) 0.0402(9) Uani 1 1 d . . . . .
H14 H 0.503680 0.078740 0.403324 0.048 Uiso 1 1 calc R . . . .
C15 C 0.5549(3) 0.1632(3) 0.50013(19) 0.0301(7) Uani 1 1 d . . . . .
H15 H 0.625919 0.166744 0.483348 0.036 Uiso 1 1 calc R . . . .
C16 C 0.3809(2) 0.5462(2) 0.70711(16) 0.0185(5) Uani 1 1 d . . . . .
C17 C 0.2915(2) 0.6051(2) 0.70708(18) 0.0228(6) Uani 1 1 d . . . . .
H17 H 0.256056 0.614749 0.758329 0.027 Uiso 1 1 calc R . . . .
C18 C 0.2539(2) 0.6491(2) 0.63489(18) 0.0241(6) Uani 1 1 d . . . . .
H18 H 0.193175 0.688581 0.636219 0.029 Uiso 1 1 calc R . . . .
C19 C 0.3058(2) 0.6352(2) 0.55955(17) 0.0211(6) Uani 1 1 d . . . . .
H19 H 0.280903 0.665232 0.509005 0.025 Uiso 1 1 calc R . . . .
C20 C 0.3930(2) 0.5778(2) 0.55944(16) 0.0180(5) Uani 1 1 d . . . . .
H20 H 0.429001 0.568401 0.508405 0.022 Uiso 1 1 calc R . . . .
O7 O 0.6392(2) 0.4749(2) 1.00938(16) 0.0372(6) Uani 1 1 d . . . . .
H7A H 0.614(4) 0.469(4) 1.060(3) 0.071(16) Uiso 1 1 d . . . . .
H7B H 0.602(4) 0.437(5) 0.980(4) 0.09(2) Uiso 1 1 d . . . . .
C21 C 1.010(2) 0.270(2) 0.753(2) 0.065(8) Uani 0.167(11) 1 d . U P A 2
H21A H 1.084345 0.252983 0.755216 0.097 Uiso 0.167(11) 1 calc R . P A 2
H21B H 1.002302 0.338107 0.737797 0.097 Uiso 0.167(11) 1 calc R . P A 2
H21C H 0.978814 0.258662 0.807536 0.097 Uiso 0.167(11) 1 calc R . P A 2
O8 O 0.1455(2) 0.3235(3) 0.7068(2) 0.0416(10) Uani 0.769(6) 1 d D U P B 1
C22 C 0.1582(7) 0.3655(6) 0.7759(6) 0.095(3) Uani 0.769(6) 1 d . U P B 1
H22A H 0.230426 0.389710 0.781087 0.143 Uiso 0.769(6) 1 calc GR . P B 1
H22B H 0.145418 0.320622 0.821988 0.143 Uiso 0.769(6) 1 calc GR . P B 1
H22C H 0.108788 0.419168 0.778765 0.143 Uiso 0.769(6) 1 calc GR . P B 1
O9 O 0.2118(13) 0.4186(17) 0.8592(11) 0.116(10) Uani 0.231(6) 1 d . U P B 2
H8A H 0.202918 0.296509 0.693759 0.173 Uiso 0.769(6) 1 d DG . P B 1
H9A H 0.173036 0.411331 0.903108 0.173 Uiso 0.231(6) 1 d G . P B 2
H9B H 0.267605 0.451600 0.873353 0.173 Uiso 0.231(6) 1 d G . P B 2


_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 S1 2.8388(7) . ?
Dy1 S2 2.8475(7) . ?
Dy1 S3 2.8416(7) . ?
Dy1 S4 2.8287(7) . ?
Dy1 Na1 3.5210(11) . ?
Dy1 O1 2.3427(19) . ?
Dy1 O2 2.3242(19) . ?
Dy1 O3 2.3290(19) . ?
Dy1 O4 2.3178(18) . ?
S1 Na1 2.9872(14) 2_656 ?
S1 C1 1.712(3) . ?
S2 C6 1.718(3) . ?
S3 C11 1.711(3) . ?
S4 C16 1.716(3) . ?
Na1 O1 2.466(2) . ?
Na1 O2 2.393(2) . ?
Na1 O3 2.475(2) . ?
Na1 O5 2.326(3) . ?
Na1 O6 2.339(2) . ?
O1 N1 1.342(3) . ?
O2 N2 1.341(3) . ?
O3 N3 1.345(3) . ?
O4 N4 1.334(3) . ?
O5 H5B 0.9274 . ?
O5 H5A 0.9143 . ?
O5 C21 1.33(3) . ?
O6 H6A 0.8728 . ?
O6 H6B 0.8721 . ?
N1 C1 1.366(3) . ?
N1 C5 1.364(3) . ?
N2 C6 1.366(3) . ?
N2 C10 1.352(4) . ?
N3 C11 1.367(4) . ?
N3 C15 1.357(4) . ?
N4 C16 1.374(3) . ?
N4 C20 1.362(3) . ?
C1 C2 1.409(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.364(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.404(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.369(4) . ?
C20 H20 0.9500 . ?
O7 H7A 0.87(5) . ?
O7 H7B 0.85(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O8 C22 1.249(11) . ?
O8 H8A 0.8529 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O9 H9A 0.8702 . ?
O9 H9B 0.8700 . ?

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
S1 Dy1 S2 88.82(2) . . ?
S1 Dy1 S3 156.94(2) . . ?
S1 Dy1 Na1 97.43(2) . . ?
S2 Dy1 Na1 107.64(2) . . ?
S3 Dy1 S2 78.45(2) . . ?
S3 Dy1 Na1 104.69(3) . . ?
S4 Dy1 S1 78.90(2) . . ?
S4 Dy1 S2 68.06(2) . . ?
S4 Dy1 S3 78.52(2) . . ?
S4 Dy1 Na1 174.25(2) . . ?
O1 Dy1 S1 68.46(5) . . ?
O1 Dy1 S2 136.35(5) . . ?
O1 Dy1 S3 133.21(5) . . ?
O1 Dy1 S4 136.24(5) . . ?
O1 Dy1 Na1 44.32(5) . . ?
O2 Dy1 S1 84.64(6) . . ?
O2 Dy1 S2 67.05(5) . . ?
O2 Dy1 S3 107.37(6) . . ?
O2 Dy1 S4 132.22(5) . . ?
O2 Dy1 Na1 42.46(5) . . ?
O2 Dy1 O1 73.88(7) . . ?
O2 Dy1 O3 78.34(7) . . ?
O3 Dy1 S1 135.45(5) . . ?
O3 Dy1 S2 120.38(5) . . ?
O3 Dy1 S3 67.33(5) . . ?
O3 Dy1 S4 140.73(5) . . ?
O3 Dy1 Na1 44.51(5) . . ?
O3 Dy1 O1 67.33(6) . . ?
O4 Dy1 S1 92.33(6) . . ?
O4 Dy1 S2 134.82(5) . . ?
O4 Dy1 S3 83.51(5) . . ?
O4 Dy1 S4 67.91(5) . . ?
O4 Dy1 Na1 116.93(5) . . ?
O4 Dy1 O1 84.68(7) . . ?
O4 Dy1 O2 157.97(6) . . ?
O4 Dy1 O3 88.87(7) . . ?
Dy1 S1 Na1 140.41(3) . 2_656 ?
C1 S1 Dy1 100.95(10) . . ?
C1 S1 Na1 102.17(11) . 2_656 ?
C6 S2 Dy1 101.96(9) . . ?
C11 S3 Dy1 101.61(10) . . ?
C16 S4 Dy1 100.73(9) . . ?
S1 Na1 Dy1 119.73(4) 2_646 . ?
O1 Na1 Dy1 41.58(5) . . ?
O1 Na1 S1 160.71(6) . 2_646 ?
O1 Na1 O3 63.21(7) . . ?
O2 Na1 Dy1 40.98(5) . . ?
O2 Na1 S1 91.23(6) . 2_646 ?
O2 Na1 O1 70.50(7) . . ?
O2 Na1 O3 74.27(7) . . ?
O3 Na1 Dy1 41.27(5) . . ?
O3 Na1 S1 106.75(6) . 2_646 ?
O5 Na1 Dy1 127.30(8) . . ?
O5 Na1 S1 86.31(8) . 2_646 ?
O5 Na1 O1 102.69(10) . . ?
O5 Na1 O2 100.56(10) . . ?
O5 Na1 O3 165.84(10) . . ?
O5 Na1 O6 90.98(10) . . ?
O6 Na1 Dy1 131.28(7) . . ?
O6 Na1 S1 87.51(8) . 2_646 ?
O6 Na1 O1 109.09(9) . . ?
O6 Na1 O2 168.28(9) . . ?
O6 Na1 O3 94.94(8) . . ?
Dy1 O1 Na1 94.10(7) . . ?
N1 O1 Dy1 128.97(15) . . ?
N1 O1 Na1 112.71(15) . . ?
Dy1 O2 Na1 96.56(7) . . ?
N2 O2 Dy1 131.52(15) . . ?
N2 O2 Na1 130.87(16) . . ?
Dy1 O3 Na1 94.22(7) . . ?
N3 O3 Dy1 130.39(15) . . ?
N3 O3 Na1 130.19(16) . . ?
N4 O4 Dy1 129.19(14) . . ?
Na1 O5 H5B 128.7 . . ?
Na1 O5 H5A 107.4 . . ?
H5B O5 H5A 93.3 . . ?
C21 O5 Na1 129.4(13) . . ?
C21 O5 H5A 113.7 . . ?
Na1 O6 H6A 109.5 . . ?
Na1 O6 H6B 109.6 . . ?
H6A O6 H6B 104.4 . . ?
O1 N1 C1 121.1(2) . . ?
O1 N1 C5 116.6(2) . . ?
C5 N1 C1 122.3(2) . . ?
O2 N2 C6 120.2(2) . . ?
O2 N2 C10 117.4(2) . . ?
C10 N2 C6 122.5(2) . . ?
O3 N3 C11 120.1(2) . . ?
O3 N3 C15 117.1(2) . . ?
C15 N3 C11 122.8(3) . . ?
O4 N4 C16 120.7(2) . . ?
O4 N4 C20 117.4(2) . . ?
C20 N4 C16 121.9(2) . . ?
N1 C1 S1 120.3(2) . . ?
N1 C1 C2 116.2(2) . . ?
C2 C1 S1 123.4(2) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 H5 119.3 . . ?
C4 C5 N1 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
N2 C6 S2 118.8(2) . . ?
N2 C6 C7 117.1(2) . . ?
C7 C6 S2 124.1(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 120.5(3) . . ?
N2 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
N3 C11 S3 119.3(2) . . ?
N3 C11 C12 116.5(3) . . ?
C12 C11 S3 124.1(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.7(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 120.2(3) . . ?
N3 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
N4 C16 S4 118.9(2) . . ?
N4 C16 C17 117.0(2) . . ?
C17 C16 S4 124.1(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19 120.5 . . ?
N4 C20 C19 121.0(2) . . ?
N4 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
H7A O7 H7B 103(5) . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O8 H8A 109.3 . . ?
O8 C22 H22A 109.5 . . ?
O8 C22 H22B 109.5 . . ?
O8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H9A O9 H9B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5B O8 0.93 2.09 2.792(4) 130.9 1_655 yes
O6 H6A O7 0.87 1.91 2.760(4) 165.5 2_646 yes

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
Dy1 S1 C1 N1 3.7(2) . . . . ?
Dy1 S1 C1 C2 -178.4(2) . . . . ?
Dy1 S2 C6 N2 -2.3(2) . . . . ?
Dy1 S2 C6 C7 178.0(2) . . . . ?
Dy1 S3 C11 N3 6.3(2) . . . . ?
Dy1 S3 C11 C12 -174.1(2) . . . . ?
Dy1 S4 C16 N4 -11.3(2) . . . . ?
Dy1 S4 C16 C17 171.0(2) . . . . ?
Dy1 O1 N1 C1 -2.3(3) . . . . ?
Dy1 O1 N1 C5 178.44(18) . . . . ?
Dy1 O2 N2 C6 8.4(4) . . . . ?
Dy1 O2 N2 C10 -172.1(2) . . . . ?
Dy1 O3 N3 C11 -11.3(4) . . . . ?
Dy1 O3 N3 C15 169.1(2) . . . . ?
Dy1 O4 N4 C16 14.0(4) . . . . ?
Dy1 O4 N4 C20 -167.08(19) . . . . ?
S1 C1 C2 C3 -177.2(3) . . . . ?
S2 C6 C7 C8 179.9(2) . . . . ?
S3 C11 C12 C13 179.5(3) . . . . ?
S4 C16 C17 C18 177.4(2) . . . . ?
Na1 S1 C1 N1 -143.9(2) 2_656 . . . ?
Na1 S1 C1 C2 34.0(3) 2_656 . . . ?
Na1 O1 N1 C1 -118.3(2) . . . . ?
Na1 O1 N1 C5 62.5(2) . . . . ?
Na1 O2 N2 C6 -157.0(2) . . . . ?
Na1 O2 N2 C10 22.4(4) . . . . ?
Na1 O3 N3 C11 136.4(2) . . . . ?
Na1 O3 N3 C15 -43.3(3) . . . . ?
O1 N1 C1 S1 -1.8(4) . . . . ?
O1 N1 C1 C2 -179.9(2) . . . . ?
O1 N1 C5 C4 179.3(3) . . . . ?
O2 N2 C6 S2 -2.4(4) . . . . ?
O2 N2 C6 C7 177.3(3) . . . . ?
O2 N2 C10 C9 -176.9(3) . . . . ?
O3 N3 C11 S3 0.7(4) . . . . ?
O3 N3 C11 C12 -178.9(3) . . . . ?
O3 N3 C15 C14 179.9(3) . . . . ?
O4 N4 C16 S4 1.9(4) . . . . ?
O4 N4 C16 C17 179.8(3) . . . . ?
O4 N4 C20 C19 -179.8(3) . . . . ?
N1 C1 C2 C3 0.8(4) . . . . ?
N2 C6 C7 C8 0.2(4) . . . . ?
N3 C11 C12 C13 -1.0(5) . . . . ?
N4 C16 C17 C18 -0.4(4) . . . . ?
C1 N1 C5 C4 0.1(4) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 N1 0.4(5) . . . . ?
C5 N1 C1 S1 177.4(2) . . . . ?
C5 N1 C1 C2 -0.7(4) . . . . ?
C6 N2 C10 C9 2.5(5) . . . . ?
C6 C7 C8 C9 1.4(5) . . . . ?
C7 C8 C9 C10 -1.0(5) . . . . ?
C8 C9 C10 N2 -0.9(5) . . . . ?
C10 N2 C6 S2 178.1(2) . . . . ?
C10 N2 C6 C7 -2.2(4) . . . . ?
C11 N3 C15 C14 0.3(5) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C15 1.0(6) . . . . ?
C13 C14 C15 N3 -1.2(6) . . . . ?
C15 N3 C11 S3 -179.7(2) . . . . ?
C15 N3 C11 C12 0.7(4) . . . . ?
C16 N4 C20 C19 -0.9(4) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 N4 0.4(4) . . . . ?
C20 N4 C16 S4 -176.9(2) . . . . ?
C20 N4 C16 C17 0.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
