# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_123_sq
_database_code_depnum_ccdc_archive 'CCDC 2454257'
loop_
_audit_author_name
_audit_author_address
'FU Hui Zhong'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_audit_creation_date             2025-05-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.11.02 svn.r19aeb66f for OlexSys, GUI svn.r7078)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        2
_chemical_formula_moiety         'C38 H44 Cl2 Dy2 N8 O4, 2(Cl), 1[]'
_chemical_formula_sum            'C38 H44 Cl4 Dy2 N8 O4'
_chemical_formula_weight         1143.61
_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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1619(7)
_cell_length_b                   11.1679(7)
_cell_length_c                   11.4098(7)
_cell_angle_alpha                86.868(2)
_cell_angle_beta                 60.809(2)
_cell_angle_gamma                75.300(2)
_cell_volume                     1196.98(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    3.364
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15097
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.101
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                3903
_reflns_number_total             4221
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4221
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.195
_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)+2.8634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0594
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C18, C17, C16, C15, C14, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N2, C18, C17, C16, C15, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2, C1, N1, C5, C4, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N2, C14, C15, C16, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C12(H12), C9(H9), C1(H1A), C11(H11),
 C4(H4), C3(H3), C10(H10), C2(H2)
3.c Fitted hexagon refined as free rotating group:
 C14(C15,C16,C17,C18,N2)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 0.45910(2) 0.43845(2) 0.16303(2) 0.02700(7) Uani 1 1 d . . . . .
Cl1 Cl 0.66511(14) 0.49680(12) 0.18478(14) 0.0541(3) Uani 1 1 d . . . . .
O1 O 0.5405(3) 0.3882(3) -0.0524(3) 0.0314(7) Uani 1 1 d . . . . .
O2 O 0.3202(3) 0.6007(3) 0.3537(3) 0.0421(7) Uani 1 1 d . . . . .
N4 N 0.3418(4) 0.2587(3) 0.1791(3) 0.0304(7) Uani 1 1 d . . . . .
N3 N 0.2065(4) 0.5055(3) 0.1920(4) 0.0357(8) Uani 1 1 d . . . . .
N1 N 0.6283(4) 0.2160(3) 0.1243(4) 0.0392(9) Uani 1 1 d . . . . .
C8 C 0.1543(4) 0.4220(4) 0.1633(4) 0.0349(10) Uani 1 1 d . . . . .
C5 C 0.5800(5) 0.1182(4) 0.1212(4) 0.0362(10) Uani 1 1 d . . . . .
C14 C 0.3292(3) 0.2341(2) 0.3981(3) 0.0365(9) Uani 1 1 d G . . . .
C15 C 0.3350(4) 0.1451(2) 0.4866(3) 0.0520(12) Uani 1 1 d G . . . .
H15 H 0.294080 0.079720 0.496555 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4022(4) 0.1538(3) 0.5600(3) 0.0608(13) Uani 1 1 d G . . . .
H16 H 0.406086 0.094304 0.619198 0.073 Uiso 1 1 calc R U . . .
C17 C 0.4634(4) 0.2516(3) 0.5451(3) 0.0621(13) Uani 1 1 d G . . . .
H17 H 0.508285 0.257429 0.594245 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4575(3) 0.3406(3) 0.4567(3) 0.0556(12) Uani 1 1 d G . . . .
H18 H 0.498478 0.405972 0.446649 0.067 Uiso 1 1 calc R U . . .
N2 N 0.3904(3) 0.3318(2) 0.3832(2) 0.0385(8) Uani 1 1 d G . . . .
C12 C 0.1292(5) 0.6241(4) 0.2214(5) 0.0480(12) Uani 1 1 d . . . . .
H12 H 0.165088 0.682851 0.239783 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4508(5) 0.1427(4) 0.1060(4) 0.0361(10) Uani 1 1 d . . . . .
H6A H 0.479688 0.145839 0.010991 0.043 Uiso 1 1 calc R U . . .
H6B H 0.408227 0.073540 0.137549 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2495(5) 0.2939(4) 0.1165(5) 0.0367(10) Uani 1 1 d . . . . .
H7A H 0.191905 0.235459 0.137778 0.044 Uiso 1 1 calc R U . . .
H7B H 0.308870 0.288104 0.019358 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2544(5) 0.2387(4) 0.3218(4) 0.0409(11) Uani 1 1 d . . . . .
H13A H 0.167667 0.305464 0.362091 0.049 Uiso 1 1 calc R U . . .
H13B H 0.228112 0.161383 0.327270 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0233(5) 0.4558(5) 0.1685(5) 0.0482(12) Uani 1 1 d . . . . .
H9 H -0.011945 0.396039 0.150798 0.058 Uiso 1 1 calc R U . . .
C1 C 0.7517(5) 0.1920(5) 0.1251(6) 0.0557(13) Uani 1 1 d . . . . .
H1A H 0.786560 0.258631 0.127279 0.067 Uiso 1 1 calc R U . . .
C11 C -0.0009(5) 0.6637(5) 0.2259(6) 0.0559(14) Uani 1 1 d . . . . .
H11 H -0.051040 0.746958 0.246342 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6520(6) -0.0026(4) 0.1211(5) 0.0510(13) Uani 1 1 d . . . . .
H4 H 0.614957 -0.068396 0.121207 0.061 Uiso 1 1 calc R U . . .
C3 C 0.7785(6) -0.0241(5) 0.1209(6) 0.0613(15) Uani 1 1 d . . . . .
H3 H 0.828969 -0.104774 0.119382 0.074 Uiso 1 1 calc R U . . .
C10 C -0.0539(5) 0.5773(5) 0.1996(6) 0.0586(14) Uani 1 1 d . . . . .
H10 H -0.141625 0.600893 0.202863 0.070 Uiso 1 1 calc R U . . .
C19 C 0.2024(7) 0.6118(6) 0.4846(6) 0.0750(19) Uani 1 1 d . . . . .
H19A H 0.159914 0.544617 0.494009 0.113 Uiso 1 1 calc R U . . .
H19B H 0.133788 0.689410 0.498615 0.113 Uiso 1 1 calc R U . . .
H19C H 0.233411 0.608983 0.549963 0.113 Uiso 1 1 calc R U . . .
C2 C 0.8298(6) 0.0739(6) 0.1229(6) 0.0643(16) Uani 1 1 d . . . . .
H2 H 0.915453 0.061315 0.122703 0.077 Uiso 1 1 calc R U . . .
H1 H 0.568(6) 0.326(5) -0.090(5) 0.053(17) Uiso 1 1 d . . . . .
Cl2 Cl 0.32752(15) 0.86047(11) 0.26622(13) 0.0554(3) 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 Cl1 2.6663(11) . ?
Dy1 O1 2.213(3) . ?
Dy1 O1 2.253(3) 2_665 ?
Dy1 O2 2.477(3) . ?
Dy1 N4 2.615(3) . ?
Dy1 N3 2.581(3) . ?
Dy1 N1 2.619(4) . ?
Dy1 N2 2.564(2) . ?
O1 H1 0.75(5) . ?
O2 C19 1.413(6) . ?
N4 C6 1.477(5) . ?
N4 C7 1.486(5) . ?
N4 C13 1.475(5) . ?
N3 C8 1.345(5) . ?
N3 C12 1.341(6) . ?
N1 C5 1.343(5) . ?
N1 C1 1.340(6) . ?
C8 C7 1.490(6) . ?
C8 C9 1.387(6) . ?
C5 C6 1.491(6) . ?
C5 C4 1.384(6) . ?
C14 C15 1.3900 . ?
C14 N2 1.3900 . ?
C14 C13 1.463(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 N2 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.383(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.368(7) . ?
C1 H1A 0.9300 . ?
C1 C2 1.377(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.365(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.369(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.363(8) . ?
C10 H10 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C2 H2 0.9300 . ?

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 Dy1 Cl1 83.73(8) 2_665 . ?
O1 Dy1 Cl1 107.83(8) . . ?
O1 Dy1 O1 70.31(12) . 2_665 ?
O1 Dy1 O2 147.50(11) . . ?
O1 Dy1 O2 79.05(10) 2_665 . ?
O1 Dy1 N4 130.24(10) 2_665 . ?
O1 Dy1 N4 78.78(10) . . ?
O1 Dy1 N3 88.04(11) . . ?
O1 Dy1 N3 76.53(11) 2_665 . ?
O1 Dy1 N1 77.62(11) . . ?
O1 Dy1 N1 137.63(11) 2_665 . ?
O1 Dy1 N2 138.56(9) . . ?
O1 Dy1 N2 150.61(10) 2_665 . ?
O2 Dy1 Cl1 78.54(8) . . ?
O2 Dy1 N4 115.32(10) . . ?
O2 Dy1 N3 74.26(11) . . ?
O2 Dy1 N1 134.49(11) . . ?
O2 Dy1 N2 71.58(9) . . ?
N4 Dy1 Cl1 143.93(8) . . ?
N4 Dy1 N1 66.12(11) . . ?
N3 Dy1 Cl1 148.85(8) . . ?
N3 Dy1 N4 64.13(11) . . ?
N3 Dy1 N1 129.98(11) . . ?
N1 Dy1 Cl1 80.45(8) . . ?
N2 Dy1 Cl1 89.49(7) . . ?
N2 Dy1 N4 66.44(9) . . ?
N2 Dy1 N3 95.98(10) . . ?
N2 Dy1 N1 68.33(10) . . ?
Dy1 O1 Dy1 109.69(12) . 2_665 ?
Dy1 O1 H1 130(4) . . ?
Dy1 O1 H1 120(4) 2_665 . ?
C19 O2 Dy1 135.5(3) . . ?
C6 N4 Dy1 111.0(2) . . ?
C6 N4 C7 108.0(3) . . ?
C7 N4 Dy1 109.1(2) . . ?
C13 N4 Dy1 109.5(2) . . ?
C13 N4 C6 110.0(3) . . ?
C13 N4 C7 109.2(3) . . ?
C8 N3 Dy1 119.7(3) . . ?
C12 N3 Dy1 122.5(3) . . ?
C12 N3 C8 117.5(4) . . ?
C5 N1 Dy1 117.8(3) . . ?
C1 N1 Dy1 124.4(3) . . ?
C1 N1 C5 117.2(4) . . ?
N3 C8 C7 116.2(4) . . ?
N3 C8 C9 121.7(4) . . ?
C9 C8 C7 122.0(4) . . ?
N1 C5 C6 117.6(4) . . ?
N1 C5 C4 122.2(4) . . ?
C4 C5 C6 120.0(4) . . ?
C15 C14 N2 120.0 . . ?
C15 C14 C13 124.8(2) . . ?
N2 C14 C13 115.1(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 N2 120.0 . . ?
N2 C18 H18 120.0 . . ?
C14 N2 Dy1 116.84(13) . . ?
C18 N2 Dy1 119.10(13) . . ?
C18 N2 C14 120.0 . . ?
N3 C12 H12 118.2 . . ?
N3 C12 C11 123.5(4) . . ?
C11 C12 H12 118.2 . . ?
N4 C6 C5 114.8(3) . . ?
N4 C6 H6A 108.6 . . ?
N4 C6 H6B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
N4 C7 C8 112.6(3) . . ?
N4 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N4 C13 H13A 109.2 . . ?
N4 C13 H13B 109.2 . . ?
C14 C13 N4 112.2(3) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
N1 C1 H1A 118.2 . . ?
N1 C1 C2 123.5(5) . . ?
C2 C1 H1A 118.2 . . ?
C12 C11 H11 120.9 . . ?
C10 C11 C12 118.3(5) . . ?
C10 C11 H11 120.9 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4 120.4 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H2 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N4 C6 C5 39.8(4) . . . . ?
Dy1 N4 C7 C8 -47.7(4) . . . . ?
Dy1 N4 C13 C14 -46.5(4) . . . . ?
Dy1 N3 C8 C7 0.3(5) . . . . ?
Dy1 N3 C8 C9 -175.5(3) . . . . ?
Dy1 N3 C12 C11 174.2(4) . . . . ?
Dy1 N1 C5 C6 14.7(5) . . . . ?
Dy1 N1 C5 C4 -170.4(3) . . . . ?
Dy1 N1 C1 C2 170.8(4) . . . . ?
N3 C8 C7 N4 32.9(5) . . . . ?
N3 C8 C9 C10 1.9(7) . . . . ?
N3 C12 C11 C10 0.3(9) . . . . ?
N1 C5 C6 N4 -37.8(5) . . . . ?
N1 C5 C4 C3 -1.6(7) . . . . ?
N1 C1 C2 C3 -0.6(9) . . . . ?
C8 N3 C12 C11 1.2(7) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C5 N1 C1 C2 0.0(8) . . . . ?
C5 C4 C3 C2 1.0(8) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C14 N2 Dy1 157.15(18) . . . . ?
C15 C14 N2 C18 0.0 . . . . ?
C15 C14 C13 N4 -133.5(3) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 N2 0.0 . . . . ?
C17 C18 N2 Dy1 -156.64(18) . . . . ?
C17 C18 N2 C14 0.0 . . . . ?
N2 C14 C15 C16 0.0 . . . . ?
N2 C14 C13 N4 50.2(4) . . . . ?
C12 N3 C8 C7 173.5(4) . . . . ?
C12 N3 C8 C9 -2.3(7) . . . . ?
C12 C11 C10 C9 -0.7(9) . . . . ?
C6 N4 C7 C8 -168.4(3) . . . . ?
C6 N4 C13 C14 75.7(4) . . . . ?
C6 C5 C4 C3 173.2(4) . . . . ?
C7 N4 C6 C5 159.3(3) . . . . ?
C7 N4 C13 C14 -165.9(3) . . . . ?
C7 C8 C9 C10 -173.7(5) . . . . ?
C13 N4 C6 C5 -81.6(4) . . . . ?
C13 N4 C7 C8 71.9(4) . . . . ?
C13 C14 C15 C16 -176.1(4) . . . . ?
C13 C14 N2 Dy1 -26.3(3) . . . . ?
C13 C14 N2 C18 176.5(3) . . . . ?
C9 C8 C7 N4 -151.3(4) . . . . ?
C1 N1 C5 C6 -173.8(4) . . . . ?
C1 N1 C5 C4 1.1(7) . . . . ?
C4 C5 C6 N4 147.2(4) . . . . ?
C4 C3 C2 C1 0.0(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 155 35 ' '

_platon_squeeze_void_probe_radius 1.20
_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_a
_database_code_depnum_ccdc_archive 'CCDC 2454258'
loop_
_audit_author_name
_audit_author_address
'FU Hui Zhong'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_audit_creation_date             2025-04-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.11.02 svn.r19aeb66f for OlexSys, GUI svn.r7078)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H42 Dy2 F6 N8 O10 S2, 2(C F3 O3 S)'
_chemical_formula_sum            'C40 H42 Dy2 F12 N8 O16 S4'
_chemical_formula_weight         1572.05
_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'
F F 0.0171 0.0103 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3012(3)
_cell_length_b                   12.6353(5)
_cell_length_c                   14.2845(5)
_cell_angle_alpha                68.3950(10)
_cell_angle_beta                 83.5880(10)
_cell_angle_gamma                75.9220(10)
_cell_volume                     1350.77(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.557
_shelx_estimated_absorpt_T_min   0.520
_exptl_absorpt_coefficient_mu    3.014
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20960
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.991
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5321
_reflns_number_total             6197
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.926
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.00085(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6197
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0286
_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)+(0.0131P)²+2.3598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0601
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Dy1-H3A \\sim Dy1-H3B
 with sigma of 0.02
3.a Free rotating group:
 O3(H3A,H3B)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B), C7(H7A,H7B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C18(H18), C12(H12), C2(H2), C17(H17), C15(H15), C4(H4), C9(H9),
 C11(H11), C16(H16), C10(H10), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.42520(2) 0.41524(2) 0.62619(2) 0.02576(6) Uani 1 1 d D . . . .
S2 S 0.01162(11) 0.61214(8) 0.61680(7) 0.0341(2) Uani 1 1 d . . . . .
S1 S 0.25054(14) -0.00044(10) 0.77548(8) 0.0484(3) Uani 1 1 d . . . . .
O1 O 0.6320(3) 0.4992(2) 0.53906(19) 0.0294(6) Uani 1 1 d . . . . .
O3 O 0.2045(3) 0.3224(2) 0.6293(2) 0.0403(6) Uani 1 1 d G . . . .
H3A H 0.192174 0.258513 0.674670 0.061 Uiso 1 1 d DG U . . .
H3B H 0.160435 0.324078 0.577630 0.061 Uiso 1 1 d DG U . . .
O2 O 0.1860(3) 0.5612(2) 0.64056(19) 0.0372(6) Uani 1 1 d . . . . .
O4 O -0.0965(3) 0.5328(3) 0.6558(2) 0.0541(8) Uani 1 1 d . . . . .
F1 F -0.2027(4) 0.7627(3) 0.6772(3) 0.0908(11) Uani 1 1 d . . . . .
O5 O -0.0160(4) 0.6895(3) 0.5148(2) 0.0574(8) Uani 1 1 d . . . . .
N4 N 0.6603(3) 0.2672(3) 0.7397(2) 0.0298(6) Uani 1 1 d . . . . .
N1 N 0.5223(4) 0.4938(3) 0.7464(2) 0.0328(7) Uani 1 1 d . . . . .
N3 N 0.5624(4) 0.2456(3) 0.5705(2) 0.0361(7) Uani 1 1 d . . . . .
N2 N 0.3310(4) 0.3110(3) 0.8127(2) 0.0322(7) Uani 1 1 d . . . . .
F2 F -0.0227(4) 0.6490(3) 0.7864(2) 0.0837(10) Uani 1 1 d . . . . .
C1 C 0.4497(5) 0.5975(4) 0.7547(3) 0.0440(10) Uani 1 1 d . . . . .
H1A H 0.367546 0.646649 0.709483 0.053 Uiso 1 1 calc R U . . .
F3 F 0.0459(4) 0.7876(3) 0.6613(3) 0.0841(10) Uani 1 1 d . . . . .
O8 O 0.1974(6) 0.1149(3) 0.7799(3) 0.0974(14) Uani 1 1 d . . . . .
C18 C 0.4967(5) 0.2187(4) 0.5021(3) 0.0450(10) Uani 1 1 d . . . . .
H18 H 0.394213 0.263308 0.475791 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1955(5) 0.3514(4) 0.8589(3) 0.0431(10) Uani 1 1 d . . . . .
H12 H 0.116056 0.413056 0.819870 0.052 Uiso 1 1 calc R U . . .
F4 F -0.0294(4) -0.0380(3) 0.8686(3) 0.1075(13) Uani 1 1 d . . . . .
O6 O 0.4167(4) -0.0542(4) 0.8012(3) 0.0919(13) Uani 1 1 d . . . . .
C6 C 0.7444(5) 0.3192(3) 0.7926(3) 0.0368(9) Uani 1 1 d . . . . .
H6A H 0.842733 0.339752 0.753353 0.044 Uiso 1 1 calc R U . . .
H6B H 0.781206 0.260312 0.856972 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7858(5) 0.2177(3) 0.6763(3) 0.0391(9) Uani 1 1 d . . . . .
H13A H 0.863395 0.151377 0.719335 0.047 Uiso 1 1 calc R U . . .
H13B H 0.847805 0.275814 0.636178 0.047 Uiso 1 1 calc R U . . .
C5 C 0.6423(4) 0.4248(3) 0.8111(3) 0.0331(8) Uani 1 1 d . . . . .
C7 C 0.5870(5) 0.1724(3) 0.8141(3) 0.0364(8) Uani 1 1 d . . . . .
H7A H 0.670842 0.119105 0.861726 0.044 Uiso 1 1 calc R U . . .
H7B H 0.552106 0.128967 0.779384 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4413(4) 0.2193(3) 0.8699(3) 0.0316(8) Uani 1 1 d . . . . .
C14 C 0.7087(5) 0.1794(3) 0.6078(3) 0.0360(8) Uani 1 1 d . . . . .
C2 C 0.4903(6) 0.6348(5) 0.8263(4) 0.0604(13) Uani 1 1 d . . . . .
H2 H 0.439131 0.708122 0.828255 0.073 Uiso 1 1 calc R U . . .
C17 C 0.5731(6) 0.1294(4) 0.4693(3) 0.0519(11) Uani 1 1 d . . . . .
H17 H 0.524958 0.115225 0.420611 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7912(5) 0.0859(4) 0.5801(3) 0.0489(11) Uani 1 1 d . . . . .
H15 H 0.891922 0.040554 0.608722 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6833(5) 0.4554(4) 0.8875(3) 0.0491(11) Uani 1 1 d . . . . .
H4 H 0.762131 0.403902 0.933962 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4203(5) 0.1708(4) 0.9729(3) 0.0430(10) Uani 1 1 d . . . . .
H9 H 0.500022 0.108241 1.010661 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1661(5) 0.3068(4) 0.9616(3) 0.0538(12) Uani 1 1 d . . . . .
H11 H 0.070003 0.338389 0.990987 0.065 Uiso 1 1 calc R U . . .
F6 F 0.1652(6) -0.0780(6) 0.9640(3) 0.171(3) Uani 1 1 d . . . . .
C16 C 0.7226(6) 0.0607(4) 0.5099(3) 0.0555(12) Uani 1 1 d . . . . .
H16 H 0.776222 -0.001575 0.489981 0.067 Uiso 1 1 calc R U . . .
F5 F 0.1603(6) -0.1885(3) 0.8904(5) 0.188(3) Uani 1 1 d . . . . .
O7 O 0.1901(6) -0.0086(5) 0.6922(3) 0.1232(19) Uani 1 1 d . . . . .
C10 C 0.2818(6) 0.2151(4) 1.0191(3) 0.0529(12) Uani 1 1 d . . . . .
H10 H 0.266191 0.183556 1.088501 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6082(6) 0.5610(5) 0.8947(4) 0.0636(14) Uani 1 1 d . . . . .
H3 H 0.636499 0.582559 0.945250 0.076 Uiso 1 1 calc R U . . .
C19 C -0.0446(6) 0.7087(4) 0.6894(4) 0.0548(12) Uani 1 1 d . . . . .
C20 C 0.1281(7) -0.0773(5) 0.8785(5) 0.0764(17) Uani 1 1 d . . . . .
H1 H 0.691(5) 0.506(4) 0.563(3) 0.029(12) Uiso 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 O1 2.249(2) . ?
Dy1 O1 2.256(3) 2_666 ?
Dy1 O3 2.392(2) . ?
Dy1 O2 2.407(2) . ?
Dy1 N4 2.576(3) . ?
Dy1 N1 2.557(3) . ?
Dy1 N3 2.528(3) . ?
Dy1 N2 2.627(3) . ?
S2 O2 1.456(3) . ?
S2 O4 1.427(3) . ?
S2 O5 1.431(3) . ?
S2 C19 1.825(5) . ?
S1 O8 1.439(4) . ?
S1 O6 1.404(4) . ?
S1 O7 1.388(4) . ?
S1 C20 1.799(6) . ?
O1 H1 0.67(4) . ?
O1 H1 0.67(4) . ?
O3 H3A 0.8504 . ?
O3 H3B 0.8505 . ?
F1 C19 1.321(5) . ?
N4 C6 1.483(4) . ?
N4 C13 1.480(5) . ?
N4 C7 1.485(4) . ?
N1 C1 1.344(5) . ?
N1 C5 1.340(4) . ?
N3 C18 1.350(5) . ?
N3 C14 1.334(5) . ?
N2 C12 1.327(5) . ?
N2 C8 1.342(4) . ?
F2 C19 1.319(5) . ?
C1 H1A 0.9300 . ?
C1 C2 1.375(6) . ?
F3 C19 1.312(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.367(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.382(6) . ?
F4 C20 1.284(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.492(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.496(5) . ?
C5 C4 1.383(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.495(5) . ?
C8 C9 1.379(5) . ?
C14 C15 1.384(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.377(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.364(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.369(6) . ?
F6 C20 1.289(8) . ?
C16 H16 0.9300 . ?
F5 C20 1.314(7) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?

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 Dy1 O1 69.30(11) . 2_666 ?
O1 Dy1 O3 82.85(9) 2_666 . ?
O1 Dy1 O3 148.53(9) . . ?
O1 Dy1 O2 82.50(9) 2_666 . ?
O1 Dy1 O2 110.55(9) . . ?
O1 Dy1 N4 138.89(9) 2_666 . ?
O1 Dy1 N4 84.06(9) . . ?
O1 Dy1 N1 130.57(9) 2_666 . ?
O1 Dy1 N1 76.37(9) . . ?
O1 Dy1 N3 85.66(10) . . ?
O1 Dy1 N3 81.37(10) 2_666 . ?
O1 Dy1 N2 149.89(9) 2_666 . ?
O1 Dy1 N2 140.30(9) . . ?
O3 Dy1 O2 78.79(9) . . ?
O3 Dy1 N4 109.79(9) . . ?
O3 Dy1 N1 134.80(9) . . ?
O3 Dy1 N3 75.64(10) . . ?
O3 Dy1 N2 69.66(9) . . ?
O2 Dy1 N4 137.46(9) . . ?
O2 Dy1 N1 77.40(9) . . ?
O2 Dy1 N3 151.19(9) . . ?
O2 Dy1 N2 80.37(9) . . ?
N4 Dy1 N2 65.48(9) . . ?
N1 Dy1 N4 67.35(9) . . ?
N1 Dy1 N2 68.86(9) . . ?
N3 Dy1 N4 65.43(9) . . ?
N3 Dy1 N1 130.76(10) . . ?
N3 Dy1 N2 102.63(10) . . ?
O2 S2 C19 101.94(19) . . ?
O4 S2 O2 115.00(17) . . ?
O4 S2 O5 115.31(19) . . ?
O4 S2 C19 104.4(2) . . ?
O5 S2 O2 114.14(17) . . ?
O5 S2 C19 103.8(2) . . ?
O8 S1 C20 99.9(3) . . ?
O6 S1 O8 114.6(3) . . ?
O6 S1 C20 105.5(2) . . ?
O7 S1 O8 112.2(3) . . ?
O7 S1 O6 118.5(3) . . ?
O7 S1 C20 103.3(3) . . ?
Dy1 O1 Dy1 110.70(11) . 2_666 ?
Dy1 O1 H1 120(3) . . ?
Dy1 O1 H1 128(3) 2_666 . ?
H1 O1 Dy1 120(3) . . ?
H1 O1 Dy1 128(3) . 2_666 ?
H1 O1 H1 0(7) . . ?
Dy1 O3 H3A 123.6 . . ?
Dy1 O3 H3B 125.3 . . ?
H3A O3 H3B 104.4 . . ?
S2 O2 Dy1 145.62(16) . . ?
C6 N4 Dy1 113.4(2) . . ?
C6 N4 C7 110.1(3) . . ?
C13 N4 Dy1 108.4(2) . . ?
C13 N4 C6 108.2(3) . . ?
C13 N4 C7 109.1(3) . . ?
C7 N4 Dy1 107.6(2) . . ?
C1 N1 Dy1 123.5(3) . . ?
C5 N1 Dy1 118.9(2) . . ?
C5 N1 C1 117.4(3) . . ?
C18 N3 Dy1 123.2(3) . . ?
C14 N3 Dy1 119.7(2) . . ?
C14 N3 C18 117.1(3) . . ?
C12 N2 Dy1 125.3(2) . . ?
C12 N2 C8 117.2(3) . . ?
C8 N2 Dy1 116.6(2) . . ?
N1 C1 H1A 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C2 C1 H1A 118.2 . . ?
N3 C18 H18 118.3 . . ?
N3 C18 C17 123.4(4) . . ?
C17 C18 H18 118.3 . . ?
N2 C12 H12 118.2 . . ?
N2 C12 C11 123.6(4) . . ?
C11 C12 H12 118.2 . . ?
N4 C6 H6A 108.4 . . ?
N4 C6 H6B 108.4 . . ?
N4 C6 C5 115.7(3) . . ?
H6A C6 H6B 107.4 . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
N4 C13 H13A 109.2 . . ?
N4 C13 H13B 109.2 . . ?
N4 C13 C14 112.1(3) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
N1 C5 C6 118.4(3) . . ?
N1 C5 C4 121.5(4) . . ?
C4 C5 C6 119.8(3) . . ?
N4 C7 H7A 109.3 . . ?
N4 C7 H7B 109.3 . . ?
N4 C7 C8 111.7(3) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
N2 C8 C7 115.4(3) . . ?
N2 C8 C9 122.2(4) . . ?
C9 C8 C7 122.4(3) . . ?
N3 C14 C13 115.9(3) . . ?
N3 C14 C15 122.7(4) . . ?
C15 C14 C13 121.2(4) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
C18 C17 H17 120.6 . . ?
C18 C17 C16 118.8(4) . . ?
C16 C17 H17 120.6 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 H15 120.4 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.4(4) . . ?
C10 C11 H11 120.8 . . ?
C17 C16 H16 120.6 . . ?
C15 C16 C17 118.9(4) . . ?
C15 C16 H16 120.6 . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
F1 C19 S2 110.3(3) . . ?
F2 C19 S2 110.8(3) . . ?
F2 C19 F1 107.8(4) . . ?
F3 C19 S2 111.2(3) . . ?
F3 C19 F1 108.5(4) . . ?
F3 C19 F2 108.1(4) . . ?
F4 C20 S1 114.1(4) . . ?
F4 C20 F6 107.6(5) . . ?
F4 C20 F5 107.8(6) . . ?
F6 C20 S1 112.6(5) . . ?
F6 C20 F5 103.5(6) . . ?
F5 C20 S1 110.5(4) . . ?

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 N4 C6 C5 26.5(4) . . . . ?
Dy1 N4 C13 C14 -47.8(3) . . . . ?
Dy1 N4 C7 C8 -53.8(3) . . . . ?
Dy1 N1 C1 C2 173.1(3) . . . . ?
Dy1 N1 C5 C6 16.0(4) . . . . ?
Dy1 N1 C5 C4 -170.5(3) . . . . ?
Dy1 N3 C18 C17 177.8(3) . . . . ?
Dy1 N3 C14 C13 -4.0(4) . . . . ?
Dy1 N3 C14 C15 -179.5(3) . . . . ?
Dy1 N2 C12 C11 -167.0(3) . . . . ?
Dy1 N2 C8 C7 -13.3(4) . . . . ?
Dy1 N2 C8 C9 167.7(3) . . . . ?
O2 S2 C19 F1 -179.5(3) . . . . ?
O2 S2 C19 F2 -60.2(4) . . . . ?
O2 S2 C19 F3 60.1(4) . . . . ?
O4 S2 O2 Dy1 58.8(3) . . . . ?
O4 S2 C19 F1 -59.5(4) . . . . ?
O4 S2 C19 F2 59.8(4) . . . . ?
O4 S2 C19 F3 -179.9(3) . . . . ?
O5 S2 O2 Dy1 -77.7(3) . . . . ?
O5 S2 C19 F1 61.7(4) . . . . ?
O5 S2 C19 F2 -179.0(3) . . . . ?
O5 S2 C19 F3 -58.8(4) . . . . ?
N4 C6 C5 N1 -29.0(5) . . . . ?
N4 C6 C5 C4 157.3(3) . . . . ?
N4 C13 C14 N3 36.1(5) . . . . ?
N4 C13 C14 C15 -148.3(4) . . . . ?
N4 C7 C8 N2 46.3(4) . . . . ?
N4 C7 C8 C9 -134.7(4) . . . . ?
N1 C1 C2 C3 -1.8(7) . . . . ?
N1 C5 C4 C3 -4.1(6) . . . . ?
N3 C18 C17 C16 1.8(7) . . . . ?
N3 C14 C15 C16 1.4(6) . . . . ?
N2 C12 C11 C10 -0.8(7) . . . . ?
N2 C8 C9 C10 1.2(6) . . . . ?
C1 N1 C5 C6 -169.6(3) . . . . ?
C1 N1 C5 C4 4.0(5) . . . . ?
C1 C2 C3 C4 1.7(7) . . . . ?
O8 S1 C20 F4 59.7(6) . . . . ?
O8 S1 C20 F6 -63.3(5) . . . . ?
O8 S1 C20 F5 -178.5(5) . . . . ?
C18 N3 C14 C13 174.6(3) . . . . ?
C18 N3 C14 C15 -0.9(6) . . . . ?
C18 C17 C16 C15 -1.3(7) . . . . ?
C12 N2 C8 C7 176.6(3) . . . . ?
C12 N2 C8 C9 -2.4(5) . . . . ?
C12 C11 C10 C9 -0.5(7) . . . . ?
O6 S1 C20 F4 178.8(5) . . . . ?
O6 S1 C20 F6 55.8(5) . . . . ?
O6 S1 C20 F5 -59.4(6) . . . . ?
C6 N4 C13 C14 -171.2(3) . . . . ?
C6 N4 C7 C8 70.3(4) . . . . ?
C6 C5 C4 C3 169.4(4) . . . . ?
C13 N4 C6 C5 146.8(3) . . . . ?
C13 N4 C7 C8 -171.2(3) . . . . ?
C13 C14 C15 C16 -173.9(4) . . . . ?
C5 N1 C1 C2 -1.1(6) . . . . ?
C5 C4 C3 C2 1.0(7) . . . . ?
C7 N4 C6 C5 -94.2(4) . . . . ?
C7 N4 C13 C14 69.1(4) . . . . ?
C7 C8 C9 C10 -177.8(4) . . . . ?
C8 N2 C12 C11 2.2(6) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C14 N3 C18 C17 -0.7(6) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
O7 S1 C20 F4 -56.1(6) . . . . ?
O7 S1 C20 F6 -179.1(5) . . . . ?
O7 S1 C20 F5 65.7(6) . . . . ?
C19 S2 O2 Dy1 171.0(3) . . . . ?

_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_w20240415_zfh_0407_3_1_1_0m_c
_database_code_depnum_ccdc_archive 'CCDC 2454259'
loop_
_audit_author_name
_audit_author_address
'FU Hui Zhong'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_audit_creation_date             2024-11-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.11.02 svn.r19aeb66f for OlexSys, GUI svn.r7078)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 Dy N7 O9'
_chemical_formula_sum            'C18 H18 Dy N7 O9'
_chemical_formula_weight         638.89
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   8.9990(5)
_cell_length_b                   15.0419(9)
_cell_length_c                   17.1711(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.888(2)
_cell_angle_gamma                90
_cell_volume                     2312.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.559
_shelx_estimated_absorpt_T_min   0.493
_exptl_absorpt_coefficient_mu    3.295
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5684
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1609 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.7627.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20257
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.451
_diffrn_reflns_theta_min         2.743
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3617
_reflns_number_total             4268
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+2.4131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C4(H4), C3(H3), C2(H2), C9(H9), C1(H1),
 C16(H16), C17(H17), C18(H18), C15(H15)
;
_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 0.49935(2) 0.34111(2) 0.23762(2) 0.03738(6) Uani 1 1 d . . . . .
O4 O 0.1654(3) 0.3135(2) 0.38202(17) 0.0671(8) Uani 1 1 d . . . . .
O8 O 0.5469(3) 0.48361(19) 0.17570(16) 0.0621(7) Uani 1 1 d . . . . .
O9 O 0.3531(3) 0.47758(18) 0.23966(16) 0.0603(7) Uani 1 1 d . . . . .
O6 O 0.2475(3) 0.29933(17) 0.26834(15) 0.0526(6) Uani 1 1 d . . . . .
O2 O 0.3321(3) 0.3427(2) 0.11575(16) 0.0629(7) Uani 1 1 d . . . . .
O3 O 0.4183(3) 0.21422(19) 0.15201(15) 0.0599(7) Uani 1 1 d . . . . .
O5 O 0.3966(3) 0.34155(17) 0.36686(14) 0.0496(6) Uani 1 1 d . . . . .
O1 O 0.2646(4) 0.2266(3) 0.04600(19) 0.0985(12) Uani 1 1 d . . . . .
O7 O 0.4149(4) 0.6027(2) 0.1883(2) 0.0868(10) Uani 1 1 d . . . . .
N1 N 0.5537(3) 0.19271(18) 0.30746(16) 0.0388(6) Uani 1 1 d . . . . .
N5 N 0.4381(4) 0.5241(2) 0.2008(2) 0.0590(9) Uani 1 1 d . . . . .
N6 N 0.2668(3) 0.31792(19) 0.34037(18) 0.0461(7) Uani 1 1 d . . . . .
N4 N 0.7735(3) 0.30947(18) 0.28286(15) 0.0377(6) Uani 1 1 d . . . . .
N7 N 0.3358(4) 0.2599(3) 0.10263(19) 0.0627(10) Uani 1 1 d . . . . .
N2 N 0.6364(3) 0.45276(19) 0.34099(17) 0.0480(7) Uani 1 1 d . . . . .
N3 N 0.6757(4) 0.3256(2) 0.12723(16) 0.0504(8) Uani 1 1 d . . . . .
C6 C 0.8545(4) 0.3957(2) 0.2899(2) 0.0460(9) Uani 1 1 d . . . . .
H6A H 0.957809 0.385254 0.309855 0.055 Uiso 1 1 calc R U . . .
H6B H 0.853501 0.422624 0.238486 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6794(4) 0.1851(2) 0.35614(19) 0.0374(7) Uani 1 1 d . . . . .
C7 C 0.7850(4) 0.2627(2) 0.3588(2) 0.0437(8) Uani 1 1 d . . . . .
H7A H 0.761885 0.303602 0.399562 0.052 Uiso 1 1 calc R U . . .
H7B H 0.886557 0.241759 0.371602 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4562(4) 0.1246(2) 0.3047(2) 0.0475(9) Uani 1 1 d . . . . .
H12 H 0.369671 0.128528 0.270189 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4778(4) 0.0502(2) 0.3499(2) 0.0503(9) Uani 1 1 d . . . . .
H11 H 0.407251 0.004810 0.346625 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6052(5) 0.0438(2) 0.3998(2) 0.0546(10) Uani 1 1 d . . . . .
H10 H 0.622452 -0.005891 0.431635 0.065 Uiso 1 1 calc R U . . .
C5 C 0.7854(4) 0.4577(2) 0.3430(2) 0.0468(9) Uani 1 1 d . . . . .
C13 C 0.8422(4) 0.2535(2) 0.2254(2) 0.0469(9) Uani 1 1 d . . . . .
H13A H 0.803348 0.193465 0.227213 0.056 Uiso 1 1 calc R U . . .
H13B H 0.949356 0.251054 0.239212 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8691(5) 0.5163(3) 0.3912(3) 0.0702(12) Uani 1 1 d . . . . .
H4 H 0.972202 0.519214 0.390329 0.084 Uiso 1 1 calc R U . . .
C3 C 0.7989(8) 0.5702(3) 0.4403(3) 0.0864(16) Uani 1 1 d . . . . .
H3 H 0.853665 0.610298 0.473017 0.104 Uiso 1 1 calc R U . . .
C2 C 0.6481(7) 0.5644(3) 0.4407(3) 0.0771(15) Uani 1 1 d . . . . .
H2 H 0.598526 0.598985 0.474751 0.093 Uiso 1 1 calc R U . . .
C9 C 0.7076(4) 0.1114(2) 0.4027(2) 0.0503(9) Uani 1 1 d . . . . .
H9 H 0.795674 0.107518 0.435964 0.060 Uiso 1 1 calc R U . . .
C1 C 0.5706(5) 0.5067(3) 0.3898(2) 0.0638(11) Uani 1 1 d . . . . .
H1 H 0.467113 0.504671 0.388901 0.077 Uiso 1 1 calc R U . . .
C16 C 0.8745(6) 0.3112(3) 0.0154(3) 0.0737(15) Uani 1 1 d . . . . .
H16 H 0.941598 0.305981 -0.022098 0.088 Uiso 1 1 calc R U . . .
C17 C 0.7373(6) 0.3467(3) -0.0039(2) 0.0686(13) Uani 1 1 d . . . . .
H17 H 0.708557 0.365736 -0.054740 0.082 Uiso 1 1 calc R U . . .
C18 C 0.6410(5) 0.3542(3) 0.0535(2) 0.0614(11) Uani 1 1 d . . . . .
H18 H 0.548028 0.380289 0.040491 0.074 Uiso 1 1 calc R U . . .
C14 C 0.8104(4) 0.2895(2) 0.1446(2) 0.0449(8) Uani 1 1 d . . . . .
C15 C 0.9133(5) 0.2830(3) 0.0902(3) 0.0619(11) Uani 1 1 d . . . . .
H15 H 1.007909 0.259787 0.104598 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O8 2.450(3) . ?
Dy1 O9 2.440(3) . ?
Dy1 O6 2.461(2) . ?
Dy1 O2 2.449(3) . ?
Dy1 O3 2.473(3) . ?
Dy1 O5 2.490(2) . ?
Dy1 N1 2.557(3) . ?
Dy1 N4 2.554(3) . ?
Dy1 N2 2.654(3) . ?
Dy1 N3 2.605(3) . ?
O4 N6 1.218(4) . ?
O8 N5 1.265(4) . ?
O9 N5 1.275(4) . ?
O6 N6 1.263(4) . ?
O2 N7 1.267(4) . ?
O3 N7 1.270(4) . ?
O5 N6 1.260(4) . ?
O1 N7 1.216(4) . ?
O7 N5 1.216(4) . ?
N1 C8 1.341(4) . ?
N1 C12 1.347(4) . ?
N4 C6 1.487(4) . ?
N4 C7 1.477(4) . ?
N4 C13 1.479(4) . ?
N2 C5 1.341(5) . ?
N2 C1 1.346(5) . ?
N3 C18 1.344(5) . ?
N3 C14 1.334(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.484(5) . ?
C8 C7 1.502(5) . ?
C8 C9 1.375(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C11 1.365(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.363(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.370(5) . ?
C5 C4 1.379(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.490(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.371(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.361(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.371(6) . ?
C9 H9 0.9300 . ?
C1 H1 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.355(7) . ?
C16 C15 1.364(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(6) . ?
C18 H18 0.9300 . ?
C14 C15 1.384(5) . ?
C15 H15 0.9300 . ?

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
O8 Dy1 O6 121.48(9) . . ?
O8 Dy1 O2 74.92(10) . . ?
O8 Dy1 O3 118.12(9) . . ?
O8 Dy1 O5 118.81(9) . . ?
O8 Dy1 N1 159.02(9) . . ?
O8 Dy1 N4 95.09(9) . . ?
O8 Dy1 N2 69.31(9) . . ?
O8 Dy1 N3 67.42(10) . . ?
O9 Dy1 O8 52.32(9) . . ?
O9 Dy1 O6 72.66(9) . . ?
O9 Dy1 O2 73.67(10) . . ?
O9 Dy1 O3 122.08(9) . . ?
O9 Dy1 O5 74.63(9) . . ?
O9 Dy1 N1 143.61(9) . . ?
O9 Dy1 N4 131.13(9) . . ?
O9 Dy1 N2 70.87(9) . . ?
O9 Dy1 N3 117.10(9) . . ?
O6 Dy1 O3 73.03(9) . . ?
O6 Dy1 O5 51.34(8) . . ?
O6 Dy1 N1 79.21(9) . . ?
O6 Dy1 N4 140.30(8) . . ?
O6 Dy1 N2 113.16(9) . . ?
O6 Dy1 N3 140.94(9) . . ?
O2 Dy1 O6 71.75(9) . . ?
O2 Dy1 O3 51.82(10) . . ?
O2 Dy1 O5 120.64(9) . . ?
O2 Dy1 N1 118.73(10) . . ?
O2 Dy1 N4 138.72(9) . . ?
O2 Dy1 N2 140.16(10) . . ?
O2 Dy1 N3 75.29(10) . . ?
O3 Dy1 O5 114.70(8) . . ?
O3 Dy1 N1 68.63(9) . . ?
O3 Dy1 N4 104.71(9) . . ?
O3 Dy1 N2 167.03(9) . . ?
O3 Dy1 N3 70.30(9) . . ?
O5 Dy1 N1 69.83(8) . . ?
O5 Dy1 N4 99.49(8) . . ?
O5 Dy1 N2 65.91(9) . . ?
O5 Dy1 N3 163.44(9) . . ?
N1 Dy1 N2 100.68(9) . . ?
N1 Dy1 N3 99.29(9) . . ?
N4 Dy1 N1 64.04(8) . . ?
N4 Dy1 N2 63.03(9) . . ?
N4 Dy1 N3 64.08(9) . . ?
N3 Dy1 N2 105.51(9) . . ?
N5 O8 Dy1 95.6(2) . . ?
N5 O9 Dy1 95.8(2) . . ?
N6 O6 Dy1 96.66(19) . . ?
N7 O2 Dy1 96.7(2) . . ?
N7 O3 Dy1 95.5(2) . . ?
N6 O5 Dy1 95.31(19) . . ?
C8 N1 Dy1 118.4(2) . . ?
C8 N1 C12 117.6(3) . . ?
C12 N1 Dy1 123.7(2) . . ?
O8 N5 O9 116.2(3) . . ?
O7 N5 O8 122.2(4) . . ?
O7 N5 O9 121.6(4) . . ?
O4 N6 O6 121.8(3) . . ?
O4 N6 O5 121.8(3) . . ?
O6 N6 O5 116.5(3) . . ?
C6 N4 Dy1 108.22(19) . . ?
C7 N4 Dy1 109.63(19) . . ?
C7 N4 C6 110.8(3) . . ?
C7 N4 C13 108.7(3) . . ?
C13 N4 Dy1 111.1(2) . . ?
C13 N4 C6 108.4(3) . . ?
O2 N7 O3 115.9(3) . . ?
O1 N7 O2 121.8(4) . . ?
O1 N7 O3 122.3(4) . . ?
C5 N2 Dy1 116.5(2) . . ?
C5 N2 C1 117.0(3) . . ?
C1 N2 Dy1 126.4(3) . . ?
C18 N3 Dy1 123.8(3) . . ?
C14 N3 Dy1 118.8(2) . . ?
C14 N3 C18 117.3(3) . . ?
N4 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 N4 111.4(3) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
N1 C8 C7 116.3(3) . . ?
N1 C8 C9 121.6(3) . . ?
C9 C8 C7 122.0(3) . . ?
N4 C7 C8 110.8(3) . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N1 C12 H12 118.4 . . ?
N1 C12 C11 123.3(3) . . ?
C11 C12 H12 118.4 . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.5(4) . . ?
C10 C11 H11 120.8 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
N2 C5 C6 115.6(3) . . ?
N2 C5 C4 122.3(4) . . ?
C4 C5 C6 122.2(4) . . ?
N4 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
N4 C13 C14 111.2(3) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.3 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C3 C2 H2 120.7 . . ?
C3 C2 C1 118.7(5) . . ?
C1 C2 H2 120.7 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
N2 C1 C2 123.4(5) . . ?
N2 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.7(4) . . ?
C18 C17 H17 120.6 . . ?
N3 C18 C17 122.9(4) . . ?
N3 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
N3 C14 C13 116.0(3) . . ?
N3 C14 C15 122.3(4) . . ?
C15 C14 C13 121.7(4) . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?

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 O8 N5 O9 -3.6(3) . . . . ?
Dy1 O8 N5 O7 176.7(3) . . . . ?
Dy1 O9 N5 O8 3.6(3) . . . . ?
Dy1 O9 N5 O7 -176.7(3) . . . . ?
Dy1 O6 N6 O4 175.1(3) . . . . ?
Dy1 O6 N6 O5 -4.7(3) . . . . ?
Dy1 O2 N7 O3 -1.1(3) . . . . ?
Dy1 O2 N7 O1 179.0(3) . . . . ?
Dy1 O3 N7 O2 1.1(3) . . . . ?
Dy1 O3 N7 O1 -179.0(3) . . . . ?
Dy1 O5 N6 O4 -175.1(3) . . . . ?
Dy1 O5 N6 O6 4.7(3) . . . . ?
Dy1 N1 C8 C7 -6.0(4) . . . . ?
Dy1 N1 C8 C9 172.1(3) . . . . ?
Dy1 N1 C12 C11 -171.3(3) . . . . ?
Dy1 N4 C6 C5 55.8(3) . . . . ?
Dy1 N4 C7 C8 49.4(3) . . . . ?
Dy1 N4 C13 C14 49.2(3) . . . . ?
Dy1 N2 C5 C6 -3.4(4) . . . . ?
Dy1 N2 C5 C4 176.7(3) . . . . ?
Dy1 N2 C1 C2 -178.4(3) . . . . ?
Dy1 N3 C18 C17 178.8(3) . . . . ?
Dy1 N3 C14 C13 5.3(4) . . . . ?
Dy1 N3 C14 C15 -176.6(3) . . . . ?
N1 C8 C7 N4 -29.7(4) . . . . ?
N1 C8 C9 C10 -0.2(5) . . . . ?
N1 C12 C11 C10 -0.7(6) . . . . ?
N4 C6 C5 N2 -34.9(4) . . . . ?
N4 C6 C5 C4 145.0(3) . . . . ?
N4 C13 C14 N3 -36.4(4) . . . . ?
N4 C13 C14 C15 145.5(3) . . . . ?
N2 C5 C4 C3 1.6(6) . . . . ?
N3 C14 C15 C16 -2.7(6) . . . . ?
C6 N4 C7 C8 168.8(3) . . . . ?
C6 N4 C13 C14 -69.5(4) . . . . ?
C6 C5 C4 C3 -178.3(4) . . . . ?
C8 N1 C12 C11 1.5(5) . . . . ?
C7 N4 C6 C5 -64.4(4) . . . . ?
C7 N4 C13 C14 170.0(3) . . . . ?
C7 C8 C9 C10 177.8(3) . . . . ?
C12 N1 C8 C7 -179.1(3) . . . . ?
C12 N1 C8 C9 -1.1(5) . . . . ?
C12 C11 C10 C9 -0.6(6) . . . . ?
C11 C10 C9 C8 1.0(6) . . . . ?
C5 N2 C1 C2 -0.6(6) . . . . ?
C5 C4 C3 C2 0.3(7) . . . . ?
C13 N4 C6 C5 176.4(3) . . . . ?
C13 N4 C7 C8 -72.2(3) . . . . ?
C13 C14 C15 C16 175.2(4) . . . . ?
C4 C3 C2 C1 -2.1(7) . . . . ?
C3 C2 C1 N2 2.4(7) . . . . ?
C9 C8 C7 N4 152.3(3) . . . . ?
C1 N2 C5 C6 178.5(3) . . . . ?
C1 N2 C5 C4 -1.4(5) . . . . ?
C16 C17 C18 N3 -1.9(6) . . . . ?
C17 C16 C15 C14 1.5(6) . . . . ?
C18 N3 C14 C13 -176.5(3) . . . . ?
C18 N3 C14 C15 1.5(5) . . . . ?
C14 N3 C18 C17 0.8(6) . . . . ?
C15 C16 C17 C18 0.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
