# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ligand-h2l
_database_code_depnum_ccdc_archive 'CCDC 2531089'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2026-03-23 deposited with the CCDC.	2026-04-20 downloaded from the CCDC.
;
_audit_creation_date             2026-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.03.20 svn.r2bc28608 for OlexSys, GUI svn.r7524)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H15 N3 O3, H2 O'
_chemical_formula_sum            'C15 H17 N3 O4'
_chemical_formula_weight         303.32
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   4.8688(3)
_cell_length_b                   22.4405(12)
_cell_length_c                   13.4798(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1472.78(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4383
_cell_measurement_temperature    297.13(10)
_cell_measurement_theta_max      77.9180
_cell_measurement_theta_min      3.7670
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light white'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7009
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.989
_diffrn_reflns_theta_min         3.825
_diffrn_ambient_temperature      297.28
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  29.72   0.38    1.13    --  -38.50  19.00  31.00  194
  2  ω   -108.00 -34.28   0.38    1.13    --  -38.50 -19.00-135.00  194
  3  ω    -20.00  53.72   0.38    1.13    --   49.56 -19.00-135.00  194
  4  ω     59.00 117.14   0.38    1.13    --   49.56  19.00  31.00  153
  5  ω    115.00 171.24   0.38    3.03    --  107.46  19.00  31.00  148
  6  ω     39.00 111.20   0.38    3.03    --  107.46 -19.00-135.00  190
  7  ω    -48.00  22.30   0.38    1.13    --  -38.50  57.00  90.00  185
  8  ω      3.00  36.06   0.38    1.13    --   49.56 -37.00 120.00   87
  9  ω     40.00  80.28   0.38    3.03    --  107.46 -94.00 -90.00  106
 10  ω     45.00  96.30   0.38    3.03    --  107.46-125.00 120.00  135
 11  ω     46.00  88.18   0.38    3.03    --  107.46-125.00-120.00  111
 12  ω     50.00  97.88   0.38    3.03    --  107.46 -94.00 -60.00  126
 13  ω     48.00  74.22   0.38    3.03    --  107.46 -94.00-180.00   69
 14  ω     63.00 105.94   0.38    3.03    --  107.46 -94.00 120.00  113
 15  ω     45.00  71.22   0.38    3.03    --  107.46-125.00 -90.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.612
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.869
_reflns_number_gt                2574
_reflns_number_total             2814
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 898 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(19)
_refine_ls_extinction_coef       0.0018(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²+0.2095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1430
_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.a Free rotating group:
 O4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C), C5(H5A,H5B,H5C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
O2 O 1.0951(5) 0.66704(10) 0.63995(17) 0.0544(6) Uani 1 1 d . . . . .
O1 O 0.7290(5) 0.58478(10) 0.61598(18) 0.0526(6) Uani 1 1 d . . . . .
H1 H 0.629552 0.556425 0.602506 0.079 Uiso 1 1 calc R U . . .
O4 O 0.2115(7) 0.54448(11) 0.74605(19) 0.0650(8) Uani 1 1 d G . . . .
H4A H 0.195851 0.513849 0.709419 0.098 Uiso 1 1 d G U . . .
H4B H 0.099890 0.569519 0.721332 0.098 Uiso 1 1 d G U . . .
N2 N 0.2720(6) 0.46974(11) 0.4611(2) 0.0452(6) Uani 1 1 d . . . . .
O3 O 0.1366(8) 0.45123(11) 0.61859(18) 0.0703(8) Uani 1 1 d . . . . .
N1 N 0.4575(6) 0.51278(10) 0.4906(2) 0.0465(6) Uani 1 1 d . . . . .
C9 C 0.1188(7) 0.44120(12) 0.5301(2) 0.0442(7) Uani 1 1 d . . . . .
C1 C 0.8562(6) 0.60404(12) 0.5325(2) 0.0409(6) Uani 1 1 d . . . . .
C8 C 0.5970(7) 0.53635(14) 0.4202(3) 0.0488(7) Uani 1 1 d . . . . .
H8 H 0.566991 0.523493 0.355478 0.059 Uiso 1 1 calc R U . . .
C7 C 0.8007(6) 0.58259(12) 0.4381(2) 0.0420(7) Uani 1 1 d . . . . .
C2 C 1.0555(6) 0.64884(12) 0.5442(2) 0.0400(6) Uani 1 1 d . . . . .
C3 C 1.1916(6) 0.67121(13) 0.4627(2) 0.0430(7) Uani 1 1 d . . . . .
H3 H 1.321427 0.701144 0.471473 0.052 Uiso 1 1 calc R U . . .
C10 C -0.0776(6) 0.39531(12) 0.4917(2) 0.0393(6) Uani 1 1 d . . . . .
C4 C 1.1389(6) 0.64991(13) 0.3669(2) 0.0435(7) Uani 1 1 d . . . . .
N N -0.4047(8) 0.32033(15) 0.5386(3) 0.0677(9) Uani 1 1 d . . . . .
C6 C 0.9438(7) 0.60559(13) 0.3571(2) 0.0469(7) Uani 1 1 d . . . . .
H6 H 0.906559 0.590569 0.294219 0.056 Uiso 1 1 calc R U . . .
C11 C -0.1250(8) 0.38275(14) 0.3932(2) 0.0519(8) Uani 1 1 d . . . . .
H11 H -0.032370 0.403574 0.343843 0.062 Uiso 1 1 calc R U . . .
C00I C 1.3143(8) 0.70666(15) 0.6590(3) 0.0561(9) Uani 1 1 d . . . . .
H00A H 1.283518 0.743377 0.624175 0.084 Uiso 1 1 calc R U . . .
H00B H 1.483370 0.689131 0.636800 0.084 Uiso 1 1 calc R U . . .
H00C H 1.325053 0.714394 0.728923 0.084 Uiso 1 1 calc R U . . .
C12 C -0.3117(8) 0.33887(15) 0.3687(3) 0.0578(9) Uani 1 1 d . . . . .
H12 H -0.347014 0.329765 0.302589 0.069 Uiso 1 1 calc R U . . .
C5 C 1.2871(8) 0.67537(17) 0.2793(3) 0.0580(9) Uani 1 1 d . . . . .
H5A H 1.277972 0.718080 0.281624 0.087 Uiso 1 1 calc R U . . .
H5B H 1.202572 0.661411 0.219308 0.087 Uiso 1 1 calc R U . . .
H5C H 1.475694 0.662946 0.280845 0.087 Uiso 1 1 calc R U . . .
C13 C -0.4438(9) 0.30902(15) 0.4431(3) 0.0591(9) Uani 1 1 d . . . . .
H13 H -0.567571 0.279209 0.425857 0.071 Uiso 1 1 calc R U . . .
C14 C -0.2272(8) 0.36341(16) 0.5606(3) 0.0552(8) Uani 1 1 d . . . . .
H14 H -0.202163 0.372714 0.627233 0.066 Uiso 1 1 calc R U . . .
H2 H 0.258(8) 0.4607(14) 0.397(3) 0.042(9) 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
O2 C2 1.368(4) . ?
O2 C00I 1.413(4) . ?
O1 H1 0.8200 . ?
O1 C1 1.355(4) . ?
O4 H4A 0.8497 . ?
O4 H4B 0.8499 . ?
N2 N1 1.381(3) . ?
N2 C9 1.353(4) . ?
N2 H2 0.89(4) . ?
O3 C9 1.217(4) . ?
N1 C8 1.282(4) . ?
C9 C10 1.497(4) . ?
C1 C7 1.387(4) . ?
C1 C2 1.406(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.455(4) . ?
C7 C6 1.394(5) . ?
C2 C3 1.377(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(5) . ?
C10 C11 1.377(4) . ?
C10 C14 1.380(5) . ?
C4 C6 1.382(4) . ?
C4 C5 1.497(5) . ?
N C13 1.326(5) . ?
N C14 1.330(5) . ?
C6 H6 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.380(5) . ?
C00I H00A 0.9600 . ?
C00I H00B 0.9600 . ?
C00I H00C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.367(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C13 H13 0.9300 . ?
C14 H14 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
C2 O2 C00I 117.8(3) . . ?
C1 O1 H1 109.5 . . ?
H4A O4 H4B 104.4 . . ?
N1 N2 H2 119(2) . . ?
C9 N2 N1 119.6(3) . . ?
C9 N2 H2 121(2) . . ?
C8 N1 N2 114.9(3) . . ?
N2 C9 C10 116.1(3) . . ?
O3 C9 N2 123.1(3) . . ?
O3 C9 C10 120.8(3) . . ?
O1 C1 C7 124.2(3) . . ?
O1 C1 C2 116.8(3) . . ?
C7 C1 C2 119.0(3) . . ?
N1 C8 H8 118.9 . . ?
N1 C8 C7 122.2(3) . . ?
C7 C8 H8 118.9 . . ?
C1 C7 C8 122.1(3) . . ?
C1 C7 C6 119.5(3) . . ?
C6 C7 C8 118.4(3) . . ?
O2 C2 C1 114.6(3) . . ?
O2 C2 C3 125.2(3) . . ?
C3 C2 C1 120.2(3) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C11 C10 C9 125.5(3) . . ?
C11 C10 C14 117.0(3) . . ?
C14 C10 C9 117.5(3) . . ?
C3 C4 C5 120.6(3) . . ?
C6 C4 C3 117.4(3) . . ?
C6 C4 C5 122.1(3) . . ?
C13 N C14 116.7(3) . . ?
C7 C6 H6 118.8 . . ?
C4 C6 C7 122.4(3) . . ?
C4 C6 H6 118.8 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
O2 C00I H00A 109.5 . . ?
O2 C00I H00B 109.5 . . ?
O2 C00I H00C 109.5 . . ?
H00A C00I H00B 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00B C00I H00C 109.5 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12 120.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N C13 C12 123.4(3) . . ?
N C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C10 C14 H14 117.6 . . ?
N C14 C10 124.7(3) . . ?
N C14 H14 117.6 . . ?

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
O2 C2 C3 C4 179.9(3) . . . . ?
O1 C1 C7 C8 -0.2(5) . . . . ?
O1 C1 C7 C6 180.0(3) . . . . ?
O1 C1 C2 O2 0.2(4) . . . . ?
O1 C1 C2 C3 -179.3(3) . . . . ?
N2 N1 C8 C7 179.7(3) . . . . ?
N2 C9 C10 C11 -4.1(5) . . . . ?
N2 C9 C10 C14 177.0(3) . . . . ?
O3 C9 C10 C11 176.3(4) . . . . ?
O3 C9 C10 C14 -2.7(5) . . . . ?
N1 N2 C9 O3 -0.5(5) . . . . ?
N1 N2 C9 C10 179.9(2) . . . . ?
N1 C8 C7 C1 -0.1(5) . . . . ?
N1 C8 C7 C6 179.8(3) . . . . ?
C9 N2 N1 C8 178.6(3) . . . . ?
C9 C10 C11 C12 179.7(3) . . . . ?
C9 C10 C14 N -178.4(4) . . . . ?
C1 C7 C6 C4 -0.8(5) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C8 C7 C6 C4 179.4(3) . . . . ?
C7 C1 C2 O2 179.9(3) . . . . ?
C7 C1 C2 C3 0.5(4) . . . . ?
C2 C1 C7 C8 -179.9(3) . . . . ?
C2 C1 C7 C6 0.3(4) . . . . ?
C2 C3 C4 C6 0.2(4) . . . . ?
C2 C3 C4 C5 179.3(3) . . . . ?
C3 C4 C6 C7 0.5(4) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C11 C10 C14 N 2.6(5) . . . . ?
C11 C12 C13 N 0.7(6) . . . . ?
C00I O2 C2 C1 172.6(3) . . . . ?
C00I O2 C2 C3 -8.0(4) . . . . ?
C5 C4 C6 C7 -178.6(3) . . . . ?
C13 N C14 C10 -2.0(6) . . . . ?
C14 C10 C11 C12 -1.4(5) . . . . ?
C14 N C13 C12 0.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_complex-4_njap-269
_database_code_depnum_ccdc_archive 'CCDC 2531093'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2026-03-23 deposited with the CCDC.	2026-04-20 downloaded from the CCDC.
;
_audit_creation_date             2026-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.03.20 svn.r2bc28608 for OlexSys, GUI svn.r7524)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H46 Dy2 N8 O18, 2(C H4 O)'
_chemical_formula_sum            'C48 H54 Dy2 N8 O20'
_chemical_formula_weight         1387.99
_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 0.0181 0.0091 '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 -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.77060(10)
_cell_length_b                   24.2648(3)
_cell_length_c                   11.30730(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.6700(10)
_cell_angle_gamma                90
_cell_volume                     2671.85(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12609
_cell_measurement_temperature    212(7)
_cell_measurement_theta_max      72.0900
_cell_measurement_theta_min      4.3080
_shelx_estimated_absorpt_T_max   0.306
_shelx_estimated_absorpt_T_min   0.147
_exptl_absorpt_coefficient_mu    15.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22539
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.535
_diffrn_reflns_theta_min         3.643
_diffrn_ambient_temperature      212.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -16.00   0.50    0.11    --    0.00 145.00-161.00   94
  2  ω     97.00 159.00   0.50    0.57    --   95.54 126.00  30.00  124
  3  ω     32.00 113.00   0.50    0.57    --   95.54-126.00 -46.00  162
  4  ω     86.00 158.00   0.50    0.57    --   95.54 145.00-161.00  144
  5  ω     37.00 127.00   0.50    0.57    --   95.54-145.00 145.00  180
  6  ω    -23.00  42.00   0.50    0.11    --    0.00  77.00  60.00  130
  7  ω    -66.00   3.00   0.50    0.11    --    0.00 -37.00-120.00  138
  8  ω    -23.00  42.00   0.50    0.11    --    0.00  77.00-180.00  130
  9  ω     31.00 100.00   0.50    0.57    --   95.54 -45.00 -30.00  138
 10  ω     31.00 100.00   0.50    0.57    --   95.54 -45.00 -90.00  138
 11  ω     33.00 113.00   0.50    0.57    --   95.54-125.00-180.00  160
 12  ω    103.00 160.00   0.50    0.57    --   95.54  77.00  30.00  114
 13  ω     83.00 158.00   0.50    0.57    --   95.54  61.00 -60.00  150
 14  ω     33.00 109.00   0.50    0.57    --   95.54 -61.00 -90.00  152
 15  ω     27.00  99.00   0.50    0.57    --   95.54 -30.00 -30.00  144
 16  ω     27.00  99.00   0.50    0.57    --   95.54 -30.00 120.00  144
 17  ω     27.00 107.00   0.50    0.57    --   95.54 -94.00 -30.00  160
 18  ω    103.00 160.00   0.50    0.57    --   95.54  77.00 -60.00  114
 19  ω    -66.00 -14.00   0.50    0.11    --    0.00 -37.00   0.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4693
_reflns_number_total             5161
_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       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5161
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+1.1700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0712
_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
 O7-H7A = O7-H7B
 0.86 with sigma of 0.02
 H7A-H7B
 1.36 with sigma of 0.04
 Dy1-H7A \\sim Dy1-H7B
 with sigma of 0.02
 O8B-O9B \\sim O8A-O9A
 with sigma of 0.004
 N4-O8B \\sim N4-O8A \\sim N4-O9A \\sim N4-O9B
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(O9B) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(O8B) \\sim Ueq, Uanis(O8A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23A) \\sim Ueq, Uanis(C23B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: H6B(0.15) H6A(0.85) O8B(0.5) O8A(0.5) O9A(0.5) O9B(0.5) C23B(0.15)
 H23A(0.15) H23B(0.15) H23C(0.15) C23A(0.85) H23D(0.85) H23E(0.85) H23F(0.85)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C21(H21), C20(H20), C15(H15), C22(H22), C18(H18), C14(H14),
 C13(H13), C12(H12), C3(H3)
5.b Tetrahedral OH refined with riding coordinates:
 O6(H6B), O6(H6A)
5.c Idealised Me refined as rotating group:
 C7(H7C,H7D,H7E), C8(H8A,H8B,H8C), C24(H24A,H24B,H24C), C23B(H23A,H23B,H23C),
 C23A(H23D,H23E,H23F)
5.d Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_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 0.87350(2) 0.55623(2) 0.53447(2) 0.02504(7) Uani 1 1 d D . . . .
O3 O 0.69727(19) 0.60249(9) 0.60484(19) 0.0333(5) Uani 1 1 d . . . . .
O1 O 0.91448(18) 0.48813(8) 0.39867(16) 0.0266(4) Uani 1 1 d . . . . .
O4 O 0.8373(2) 0.61631(10) 0.3656(2) 0.0401(5) Uani 1 1 d . . . . .
O2 O 1.0696(2) 0.45110(9) 0.24110(19) 0.0365(5) Uani 1 1 d . . . . .
N2 N 0.5300(2) 0.56530(10) 0.4730(2) 0.0288(5) Uani 1 1 d . . . . .
O5 O 1.0561(2) 0.59587(10) 0.3900(2) 0.0419(5) Uani 1 1 d . . . . .
O6 O 0.9705(2) 0.64097(9) 0.6070(2) 0.0409(5) Uani 1 1 d . . . . .
H6B H 1.055411 0.640633 0.607024 0.061 Uiso 0.15 1 calc R U P A 2
H6A H 1.055265 0.643637 0.617577 0.061 Uiso 0.85 1 calc R U P B 1
N1 N 0.6439(2) 0.54002(10) 0.4254(2) 0.0269(5) Uani 1 1 d . . . . .
O7 O 0.7476(2) 0.48024(9) 0.62571(19) 0.0343(5) Uani 1 1 d D . . . .
H7A H 0.794(3) 0.4497(9) 0.632(4) 0.051 Uiso 1 1 d D U . . .
H7B H 0.675(2) 0.4689(14) 0.590(3) 0.051 Uiso 1 1 d D U . . .
C9 C 0.6146(3) 0.51366(13) 0.3289(3) 0.0311(6) Uani 1 1 d . . . . .
H9 H 0.521290 0.511503 0.301571 0.037 Uiso 1 1 calc R U . . .
C16 C 0.9584(3) 0.61977(13) 0.3330(3) 0.0334(6) Uani 1 1 d . . . . .
C6 C 0.7118(3) 0.48667(13) 0.2573(3) 0.0304(6) Uani 1 1 d . . . . .
C17 C 0.9801(3) 0.65321(13) 0.2259(3) 0.0345(7) Uani 1 1 d . . . . .
C10 C 0.5727(3) 0.59678(12) 0.5626(3) 0.0283(6) Uani 1 1 d . . . . .
C1 C 0.8526(3) 0.47803(12) 0.2909(2) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.9318(3) 0.45561(13) 0.2033(3) 0.0323(6) Uani 1 1 d . . . . .
O10 O 0.6184(3) 0.69280(13) 0.3374(3) 0.0650(8) Uani 1 1 d . . . . .
H10 H 0.686689 0.672362 0.345468 0.098 Uiso 1 1 calc R U . . .
C19 C 0.8912(4) 0.69967(16) 0.0515(3) 0.0468(8) Uani 1 1 d . . . . .
N3 N 0.2381(3) 0.65853(13) 0.6408(3) 0.0493(8) Uani 1 1 d . . . . .
C11 C 0.4691(3) 0.62966(12) 0.6226(3) 0.0298(6) Uani 1 1 d . . . . .
C4 C 0.7347(4) 0.44530(16) 0.0628(3) 0.0475(9) Uani 1 1 d . . . . .
C5 C 0.6569(3) 0.46932(15) 0.1452(3) 0.0412(7) Uani 1 1 d . . . . .
H5 H 0.562450 0.474294 0.125100 0.049 Uiso 1 1 calc R U . . .
C21 C 1.1290(5) 0.70405(18) 0.1068(4) 0.0598(11) Uani 1 1 d . . . . .
H21 H 1.217607 0.716307 0.093247 0.072 Uiso 1 1 calc R U . . .
C20 C 1.0194(5) 0.71870(17) 0.0290(4) 0.0582(10) Uani 1 1 d . . . . .
H20 H 1.031629 0.740969 -0.037356 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5109(3) 0.66079(15) 0.7204(3) 0.0418(8) Uani 1 1 d . . . . .
H15 H 0.604033 0.661471 0.748782 0.050 Uiso 1 1 calc R U . . .
C22 C 1.1106(4) 0.67166(16) 0.2044(3) 0.0457(8) Uani 1 1 d . . . . .
H22 H 1.186562 0.661994 0.256649 0.055 Uiso 1 1 calc R U . . .
C18 C 0.8686(3) 0.66752(15) 0.1482(3) 0.0408(7) Uani 1 1 d . . . . .
H18 H 0.779621 0.655520 0.161321 0.049 Uiso 1 1 calc R U . . .
C7 C 1.1609(4) 0.4348(2) 0.1549(3) 0.0575(11) Uani 1 1 d . . . . .
H7C H 1.254926 0.437369 0.189188 0.086 Uiso 1 1 calc R U . . .
H7D H 1.148468 0.458940 0.086434 0.086 Uiso 1 1 calc R U . . .
H7E H 1.141125 0.397133 0.130552 0.086 Uiso 1 1 calc R U . . .
C8 C 0.6707(5) 0.4256(3) -0.0556(4) 0.0758(15) Uani 1 1 d . . . . .
H8A H 0.669034 0.385616 -0.056675 0.114 Uiso 1 1 calc R U . . .
H8B H 0.724201 0.438905 -0.118289 0.114 Uiso 1 1 calc R U . . .
H8C H 0.577584 0.439554 -0.067957 0.114 Uiso 1 1 calc R U . . .
C14 C 0.4158(4) 0.69112(17) 0.7770(4) 0.0515(9) Uani 1 1 d . . . . .
H14 H 0.443850 0.713359 0.842667 0.062 Uiso 1 1 calc R U . . .
C24 C 0.5149(4) 0.6668(2) 0.2666(4) 0.0639(11) Uani 1 1 d . . . . .
H24A H 0.529147 0.672777 0.183670 0.096 Uiso 1 1 calc R U . . .
H24B H 0.426577 0.681897 0.283402 0.096 Uiso 1 1 calc R U . . .
H24C H 0.516513 0.627586 0.283287 0.096 Uiso 1 1 calc R U . . .
C13 C 0.2809(3) 0.68826(16) 0.7362(3) 0.0492(9) Uani 1 1 d . . . . .
H13 H 0.215891 0.707837 0.776466 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3306(3) 0.63004(15) 0.5854(3) 0.0419(8) Uani 1 1 d . . . . .
H12 H 0.300386 0.609297 0.518066 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8758(4) 0.43953(15) 0.0937(3) 0.0434(8) Uani 1 1 d . . . . .
H3 H 0.932551 0.424490 0.038751 0.052 Uiso 1 1 calc R U . . .
O8B O 0.6663(8) 0.6885(5) -0.0179(12) 0.087(4) Uani 0.5 1 d D U P C 2
O8A O 0.6559(8) 0.7101(5) 0.0045(13) 0.082(4) Uani 0.5 1 d D U P C 1
O9A O 0.7963(13) 0.7340(6) -0.1257(8) 0.087(4) Uani 0.5 1 d D U P C 1
O9B O 0.7833(17) 0.7507(6) -0.1043(10) 0.107(6) Uani 0.5 1 d D U P C 2
N4 N 0.7715(4) 0.71492(18) -0.0292(3) 0.0710(11) Uani 1 1 d D . . . .
C23B C 0.930(3) 0.6835(13) 0.685(3) 0.057(7) Uani 0.15 1 d . U P D 2
H23A H 0.976171 0.678227 0.763245 0.086 Uiso 0.15 1 calc R U P D 2
H23B H 0.831290 0.681994 0.689885 0.086 Uiso 0.15 1 calc R U P D 2
H23C H 0.954651 0.719198 0.654257 0.086 Uiso 0.15 1 calc R U P D 2
C23A C 0.9122(5) 0.69354(19) 0.6028(7) 0.0612(14) Uani 0.85 1 d . U P D 1
H23D H 0.812972 0.690408 0.599666 0.092 Uiso 0.85 1 calc R U P D 1
H23E H 0.937954 0.712688 0.532613 0.092 Uiso 0.85 1 calc R U P D 1
H23F H 0.945091 0.714039 0.673037 0.092 Uiso 0.85 1 calc R U P D 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 Dy1 3.8050(3) 3_766 ?
Dy1 O3 2.2541(19) . ?
Dy1 O1 2.4013(18) 3_766 ?
Dy1 O1 2.3128(18) . ?
Dy1 O4 2.406(2) . ?
Dy1 O2 2.560(2) 3_766 ?
Dy1 O5 2.693(2) . ?
Dy1 O6 2.381(2) . ?
Dy1 N1 2.502(2) . ?
Dy1 O7 2.487(2) . ?
O3 C10 1.278(3) . ?
O1 C1 1.338(3) . ?
O4 C16 1.270(4) . ?
O2 C2 1.383(4) . ?
O2 C7 1.429(4) . ?
N2 N1 1.415(3) . ?
N2 C10 1.310(4) . ?
O5 C16 1.250(4) . ?
O6 H6B 0.8300 . ?
O6 H6A 0.8300 . ?
O6 C23B 1.43(3) . ?
O6 C23A 1.396(5) . ?
N1 C9 1.277(4) . ?
O7 H7A 0.868(18) . ?
O7 H7B 0.832(18) . ?
C9 H9 0.9400 . ?
C9 C6 1.453(4) . ?
C16 C17 1.488(4) . ?
C6 C1 1.413(4) . ?
C6 C5 1.401(4) . ?
C17 C22 1.391(4) . ?
C17 C18 1.387(5) . ?
C10 C11 1.494(4) . ?
C1 C2 1.414(4) . ?
C2 C3 1.370(5) . ?
O10 H10 0.8300 . ?
O10 C24 1.390(5) . ?
C19 C20 1.378(6) . ?
C19 C18 1.375(5) . ?
C19 N4 1.471(5) . ?
N3 C13 1.336(5) . ?
N3 C12 1.334(4) . ?
C11 C15 1.374(4) . ?
C11 C12 1.384(4) . ?
C4 C5 1.379(5) . ?
C4 C8 1.509(5) . ?
C4 C3 1.401(5) . ?
C5 H5 0.9400 . ?
C21 H21 0.9400 . ?
C21 C20 1.376(6) . ?
C21 C22 1.378(5) . ?
C20 H20 0.9400 . ?
C15 H15 0.9400 . ?
C15 C14 1.383(5) . ?
C22 H22 0.9400 . ?
C18 H18 0.9400 . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C7 H7E 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C14 H14 0.9400 . ?
C14 C13 1.363(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C13 H13 0.9400 . ?
C12 H12 0.9400 . ?
C3 H3 0.9400 . ?
O8B N4 1.227(4) . ?
O8A N4 1.227(4) . ?
O9A N4 1.227(4) . ?
O9B N4 1.227(4) . ?
C23B H23A 0.9700 . ?
C23B H23B 0.9700 . ?
C23B H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C23A H23E 0.9700 . ?
C23A H23F 0.9700 . ?

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
O3 Dy1 Dy1 163.16(6) . 3_766 ?
O3 Dy1 O1 140.23(7) . . ?
O3 Dy1 O1 140.92(7) . 3_766 ?
O3 Dy1 O4 84.91(8) . . ?
O3 Dy1 O2 78.18(7) . 3_766 ?
O3 Dy1 O5 126.81(7) . . ?
O3 Dy1 O6 75.07(7) . . ?
O3 Dy1 N1 64.67(8) . . ?
O3 Dy1 O7 78.74(7) . . ?
O1 Dy1 Dy1 36.97(4) . 3_766 ?
O1 Dy1 Dy1 35.40(4) 3_766 3_766 ?
O1 Dy1 O1 72.38(7) . 3_766 ?
O1 Dy1 O4 85.88(8) . . ?
O1 Dy1 O4 126.08(7) 3_766 . ?
O1 Dy1 O2 62.90(6) 3_766 3_766 ?
O1 Dy1 O2 124.98(7) . 3_766 ?
O1 Dy1 O5 72.14(7) . . ?
O1 Dy1 O5 75.76(6) 3_766 . ?
O1 Dy1 O6 139.46(7) . . ?
O1 Dy1 N1 75.94(7) . . ?
O1 Dy1 N1 143.20(7) 3_766 . ?
O1 Dy1 O7 88.87(7) 3_766 . ?
O1 Dy1 O7 82.18(7) . . ?
O4 Dy1 Dy1 109.15(6) . 3_766 ?
O4 Dy1 O2 146.64(8) . 3_766 ?
O4 Dy1 O5 50.49(7) . . ?
O4 Dy1 N1 68.65(8) . . ?
O4 Dy1 O7 137.13(7) . . ?
O2 Dy1 Dy1 93.49(5) 3_766 3_766 ?
O2 Dy1 O5 121.68(7) 3_766 . ?
O5 Dy1 Dy1 70.02(5) . 3_766 ?
O6 Dy1 Dy1 116.29(5) . 3_766 ?
O6 Dy1 O1 88.27(7) . 3_766 ?
O6 Dy1 O4 77.21(8) . . ?
O6 Dy1 O2 70.76(8) . 3_766 ?
O6 Dy1 O5 68.65(8) . . ?
O6 Dy1 N1 128.40(8) . . ?
O6 Dy1 O7 133.93(8) . . ?
N1 Dy1 Dy1 110.96(6) . 3_766 ?
N1 Dy1 O2 126.28(7) . 3_766 ?
N1 Dy1 O5 111.64(7) . . ?
O7 Dy1 Dy1 84.54(5) . 3_766 ?
O7 Dy1 O2 67.17(7) . 3_766 ?
O7 Dy1 O5 153.01(7) . . ?
O7 Dy1 N1 68.52(8) . . ?
C10 O3 Dy1 123.08(18) . . ?
Dy1 O1 Dy1 107.62(7) . 3_766 ?
C1 O1 Dy1 130.22(16) . . ?
C1 O1 Dy1 121.26(16) . 3_766 ?
C16 O4 Dy1 100.95(18) . . ?
C2 O2 Dy1 116.04(17) . 3_766 ?
C2 O2 C7 117.2(3) . . ?
C7 O2 Dy1 124.0(2) . 3_766 ?
C10 N2 N1 109.7(2) . . ?
C16 O5 Dy1 87.84(18) . . ?
Dy1 O6 H6B 111.2 . . ?
Dy1 O6 H6A 118.8 . . ?
C23B O6 Dy1 135.3(12) . . ?
C23B O6 H6B 109.5 . . ?
C23A O6 Dy1 128.9(3) . . ?
C23A O6 H6A 109.5 . . ?
N2 N1 Dy1 116.45(17) . . ?
C9 N1 Dy1 129.01(19) . . ?
C9 N1 N2 114.5(2) . . ?
Dy1 O7 H7A 113(2) . . ?
Dy1 O7 H7B 118(2) . . ?
H7A O7 H7B 100(3) . . ?
N1 C9 H9 116.9 . . ?
N1 C9 C6 126.2(3) . . ?
C6 C9 H9 116.9 . . ?
O4 C16 C17 118.0(3) . . ?
O5 C16 O4 120.7(3) . . ?
O5 C16 C17 121.3(3) . . ?
C1 C6 C9 125.7(3) . . ?
C5 C6 C9 114.9(3) . . ?
C5 C6 C1 119.4(3) . . ?
C22 C17 C16 120.7(3) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 C22 119.5(3) . . ?
O3 C10 N2 125.8(3) . . ?
O3 C10 C11 115.6(3) . . ?
N2 C10 C11 118.5(2) . . ?
O1 C1 C6 125.1(2) . . ?
O1 C1 C2 118.4(2) . . ?
C6 C1 C2 116.4(3) . . ?
O2 C2 C1 112.9(3) . . ?
C3 C2 O2 124.3(3) . . ?
C3 C2 C1 122.8(3) . . ?
C24 O10 H10 109.5 . . ?
C20 C19 N4 119.3(3) . . ?
C18 C19 C20 123.0(4) . . ?
C18 C19 N4 117.7(3) . . ?
C12 N3 C13 118.6(3) . . ?
C15 C11 C10 119.4(3) . . ?
C15 C11 C12 117.4(3) . . ?
C12 C11 C10 123.2(3) . . ?
C5 C4 C8 121.5(4) . . ?
C5 C4 C3 117.3(3) . . ?
C3 C4 C8 121.2(3) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 C6 123.2(3) . . ?
C4 C5 H5 118.4 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
C19 C20 H20 121.1 . . ?
C21 C20 C19 117.8(3) . . ?
C21 C20 H20 121.1 . . ?
C11 C15 H15 120.0 . . ?
C11 C15 C14 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.3(4) . . ?
C21 C22 H22 119.9 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 H18 120.8 . . ?
O2 C7 H7C 109.5 . . ?
O2 C7 H7D 109.5 . . ?
O2 C7 H7E 109.5 . . ?
H7C C7 H7D 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C14 H14 120.5 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.5 . . ?
O10 C24 H24A 109.5 . . ?
O10 C24 H24B 109.5 . . ?
O10 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C13 C14 122.1(3) . . ?
N3 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
N3 C12 C11 123.0(3) . . ?
N3 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O8B N4 C19 115.7(7) . . ?
O8B N4 O9B 124.6(6) . . ?
O8A N4 C19 119.2(8) . . ?
O8A N4 O9A 124.4(5) . . ?
O9A N4 C19 116.3(7) . . ?
O9B N4 C19 119.6(9) . . ?
O6 C23B H23A 109.5 . . ?
O6 C23B H23B 109.5 . . ?
O6 C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
O6 C23A H23D 109.5 . . ?
O6 C23A H23E 109.5 . . ?
O6 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 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 O3 C10 N2 -1.8(4) . . . . ?
Dy1 O3 C10 C11 178.41(18) . . . . ?
Dy1 O1 C1 C6 158.1(2) 3_766 . . . ?
Dy1 O1 C1 C6 -34.2(4) . . . . ?
Dy1 O1 C1 C2 -20.1(3) 3_766 . . . ?
Dy1 O1 C1 C2 147.5(2) . . . . ?
Dy1 O4 C16 O5 -1.8(3) . . . . ?
Dy1 O4 C16 C17 178.4(2) . . . . ?
Dy1 O2 C2 C1 24.9(3) 3_766 . . . ?
Dy1 O2 C2 C3 -154.2(3) 3_766 . . . ?
Dy1 O5 C16 O4 1.6(3) . . . . ?
Dy1 O5 C16 C17 -178.7(3) . . . . ?
Dy1 N1 C9 C6 -0.8(5) . . . . ?
O3 C10 C11 C15 -3.4(4) . . . . ?
O3 C10 C11 C12 177.4(3) . . . . ?
O1 C1 C2 O2 -4.7(4) . . . . ?
O1 C1 C2 C3 174.4(3) . . . . ?
O4 C16 C17 C22 161.7(3) . . . . ?
O4 C16 C17 C18 -16.5(5) . . . . ?
O2 C2 C3 C4 179.7(3) . . . . ?
N2 N1 C9 C6 176.1(3) . . . . ?
N2 C10 C11 C15 176.8(3) . . . . ?
N2 C10 C11 C12 -2.4(4) . . . . ?
O5 C16 C17 C22 -18.1(5) . . . . ?
O5 C16 C17 C18 163.8(3) . . . . ?
N1 N2 C10 O3 -2.7(4) . . . . ?
N1 N2 C10 C11 177.1(2) . . . . ?
N1 C9 C6 C1 9.9(5) . . . . ?
N1 C9 C6 C5 -168.9(3) . . . . ?
C9 C6 C1 O1 7.6(5) . . . . ?
C9 C6 C1 C2 -174.1(3) . . . . ?
C9 C6 C5 C4 176.9(3) . . . . ?
C16 C17 C22 C21 -178.0(3) . . . . ?
C16 C17 C18 C19 178.3(3) . . . . ?
C6 C1 C2 O2 176.8(3) . . . . ?
C6 C1 C2 C3 -4.1(5) . . . . ?
C10 N2 N1 Dy1 5.3(3) . . . . ?
C10 N2 N1 C9 -172.1(3) . . . . ?
C10 C11 C15 C14 -179.6(3) . . . . ?
C10 C11 C12 N3 178.5(3) . . . . ?
C1 C6 C5 C4 -2.0(5) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C11 C15 C14 C13 1.8(6) . . . . ?
C5 C6 C1 O1 -173.7(3) . . . . ?
C5 C6 C1 C2 4.6(4) . . . . ?
C5 C4 C3 C2 2.2(6) . . . . ?
C20 C19 C18 C17 -0.6(6) . . . . ?
C20 C19 N4 O8B 166.5(8) . . . . ?
C20 C19 N4 O8A -162.1(8) . . . . ?
C20 C19 N4 O9A 15.0(11) . . . . ?
C20 C19 N4 O9B -11.1(11) . . . . ?
C20 C21 C22 C17 -0.1(6) . . . . ?
C15 C11 C12 N3 -0.7(5) . . . . ?
C15 C14 C13 N3 -2.3(7) . . . . ?
C22 C17 C18 C19 0.1(5) . . . . ?
C22 C21 C20 C19 -0.4(7) . . . . ?
C18 C17 C22 C21 0.2(6) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C18 C19 N4 O8B -14.7(9) . . . . ?
C18 C19 N4 O8A 16.7(10) . . . . ?
C18 C19 N4 O9A -166.2(10) . . . . ?
C18 C19 N4 O9B 167.7(10) . . . . ?
C7 O2 C2 C1 -173.0(3) . . . . ?
C7 O2 C2 C3 7.9(5) . . . . ?
C8 C4 C5 C6 178.1(4) . . . . ?
C8 C4 C3 C2 -177.4(4) . . . . ?
C13 N3 C12 C11 0.3(6) . . . . ?
C12 N3 C13 C14 1.2(6) . . . . ?
C12 C11 C15 C14 -0.4(5) . . . . ?
C3 C4 C5 C6 -1.5(6) . . . . ?
N4 C19 C20 C21 179.5(4) . . . . ?
N4 C19 C18 C17 -179.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
