# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Compound1Dy
_database_code_depnum_ccdc_archive 'CCDC 2190996'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        
"Poly{[bis(2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-kO,kO')(mu-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-kO,kO':kO'')(mu-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-kO,kO':kO',kO'')triaquasodium(I)dysprosium(III)] octahydrate}"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 Dy N4 Na O15, 8(H2 O)'
_chemical_formula_sum            'C28 H46 Dy N4 Na O23'
_chemical_formula_weight         992.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.7386(8)
_cell_length_b                   22.8598(10)
_cell_length_c                   18.0928(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7750.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    278149
_cell_measurement_theta_min      1.782
_cell_measurement_theta_max      35.521

_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             4024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.033
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_reflns_number            278149
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.800
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10013
_reflns_number_gt                9177
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
The structure was found to be modulated, particularly it crystallizes in the form
of a commensurate structure that possesses satellite peaks of half of intensity along
the longest c parameter. In any case, the structure is well solved and refined using the 
supercell, although most of thermal ellipsoids show significantly prolate shapes as
it is indicated by some alerts in the checkcif.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+6.9327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10013
_refine_ls_number_parameters     518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0496
_refine_ls_wR_factor_gt          0.0477
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.74710(2) 0.63630(2) 0.28364(2) 0.00968(3) Uani 1 1 d . . . . .
Na2 Na 0.51590(4) 0.62507(3) 0.15087(4) 0.02124(13) Uani 1 1 d . . . . .
N1A N 0.73900(7) 0.52373(6) 0.48838(7) 0.0147(2) Uani 1 1 d . . . . .
H1A H 0.782141 0.509306 0.482276 0.018 Uiso 1 1 calc R U . . .
C2A C 0.72067(8) 0.57195(6) 0.44685(7) 0.0129(2) Uani 1 1 d . . . . .
O21A O 0.76581(5) 0.59090(5) 0.40111(6) 0.01423(19) Uani 1 1 d . . . . .
C3A C 0.65162(8) 0.59584(6) 0.46101(8) 0.0148(3) Uani 1 1 d . . . . .
C31A C 0.62596(8) 0.64992(7) 0.42225(8) 0.0152(3) Uani 1 1 d . . . . .
O31A O 0.65460(6) 0.66499(5) 0.36189(6) 0.0170(2) Uani 1 1 d . . . . .
O32A O 0.57591(6) 0.67756(5) 0.45261(6) 0.0220(2) Uani 1 1 d . . . . .
C4A C 0.60774(8) 0.56873(7) 0.51159(9) 0.0202(3) Uani 1 1 d . . . . .
H4A H 0.561790 0.584727 0.520751 0.024 Uiso 1 1 calc R U . . .
C5A C 0.62860(9) 0.51854(7) 0.54982(9) 0.0222(3) Uani 1 1 d . . . . .
H5A H 0.596858 0.499917 0.583322 0.027 Uiso 1 1 calc R U . . .
C6A C 0.69565(9) 0.49662(6) 0.53814(8) 0.0179(3) Uani 1 1 d . . . . .
C61A C 0.72510(10) 0.44476(7) 0.57750(9) 0.0248(3) Uani 1 1 d . . . . .
H61A H 0.765626 0.456839 0.608139 0.037 Uiso 1 1 calc R U . . .
H61B H 0.741031 0.415675 0.541283 0.037 Uiso 1 1 calc R U . . .
H61C H 0.688020 0.427622 0.608969 0.037 Uiso 1 1 calc R U . . .
N1B N 0.64903(7) 0.46770(5) 0.34210(7) 0.0152(2) Uani 1 1 d . . . . .
H1B H 0.605091 0.481246 0.340808 0.018 Uiso 1 1 calc R U . . .
C2B C 0.70045(7) 0.49907(6) 0.30555(8) 0.0133(3) Uani 1 1 d . . . . .
O21B O 0.68165(6) 0.54614(5) 0.27413(6) 0.0155(2) Uani 1 1 d . . . . .
C3B C 0.77076(8) 0.47452(6) 0.30555(8) 0.0134(2) Uani 1 1 d . . . . .
C31B C 0.83156(7) 0.50420(6) 0.26612(8) 0.0135(3) Uani 1 1 d . . . . .
O31B O 0.82853(5) 0.55865(4) 0.25567(6) 0.01399(19) Uani 1 1 d . . . . .
O32B O 0.88281(6) 0.47220(4) 0.24630(6) 0.0179(2) Uani 1 1 d . . . . .
C4B C 0.78230(8) 0.42269(6) 0.34247(8) 0.0158(3) Uani 1 1 d . . . . .
H4B H 0.828622 0.405810 0.341526 0.019 Uiso 1 1 calc R U . . .
C5B C 0.72787(9) 0.39404(6) 0.38140(9) 0.0177(3) Uani 1 1 d . . . . .
H5B H 0.737569 0.359147 0.408096 0.021 Uiso 1 1 calc R U . . .
C6B C 0.66060(8) 0.41717(6) 0.38029(8) 0.0170(3) Uani 1 1 d . . . . .
C61B C 0.59765(9) 0.39141(7) 0.41940(10) 0.0242(3) Uani 1 1 d . . . . .
H61D H 0.611274 0.353985 0.441742 0.036 Uiso 1 1 calc R U . . .
H61E H 0.558884 0.385036 0.383946 0.036 Uiso 1 1 calc R U . . .
H61F H 0.581572 0.418329 0.458122 0.036 Uiso 1 1 calc R U . . .
N1C N 0.84892(6) 0.72902(5) 0.09515(6) 0.0138(2) Uani 1 1 d . . . . .
H1C H 0.891926 0.724612 0.113877 0.017 Uiso 1 1 calc R U . . .
C2C C 0.79488(7) 0.69678(6) 0.12625(7) 0.0125(2) Uani 1 1 d . . . . .
O21C O 0.81185(5) 0.66340(4) 0.17888(5) 0.01299(18) Uani 1 1 d . . . . .
C3C C 0.72554(8) 0.70443(6) 0.09473(8) 0.0141(3) Uani 1 1 d . . . . .
C31C C 0.66145(7) 0.67270(6) 0.12496(8) 0.0138(3) Uani 1 1 d . . . . .
O31C O 0.66560(6) 0.64941(5) 0.18845(6) 0.0156(2) Uani 1 1 d . . . . .
O32C O 0.60657(6) 0.67146(5) 0.08590(6) 0.0196(2) Uani 1 1 d . . . . .
C4C C 0.71819(8) 0.74174(7) 0.03522(8) 0.0178(3) Uani 1 1 d . . . . .
H4C H 0.672524 0.745973 0.013041 0.021 Uiso 1 1 calc R U . . .
C5C C 0.77574(9) 0.77364(7) 0.00632(9) 0.0201(3) Uani 1 1 d . . . . .
H5C H 0.769111 0.799279 -0.034427 0.024 Uiso 1 1 calc R U . . .
C6C C 0.84181(8) 0.76711(7) 0.03801(8) 0.0171(3) Uani 1 1 d . . . . .
C61C C 0.90767(9) 0.79953(8) 0.01558(9) 0.0243(3) Uani 1 1 d . . . . .
H61G H 0.943315 0.771741 -0.002801 0.036 Uiso 1 1 calc R U . . .
H61H H 0.927001 0.820518 0.058356 0.036 Uiso 1 1 calc R U . . .
H61I H 0.895834 0.827574 -0.023511 0.036 Uiso 1 1 calc R U . . .
N1D N 0.77371(7) 0.82045(6) 0.21879(7) 0.0150(2) Uani 1 1 d . . . . .
H1D H 0.728520 0.824993 0.206874 0.018 Uiso 1 1 calc R U . . .
C2D C 0.79080(8) 0.77334(6) 0.26267(8) 0.0132(2) Uani 1 1 d . . . . .
O21D O 0.74068(5) 0.73990(5) 0.28176(6) 0.0149(2) Uani 1 1 d . . . . .
C3D C 0.86479(8) 0.76719(6) 0.28124(7) 0.0134(3) Uani 1 1 d . . . . .
C31D C 0.89292(7) 0.71530(6) 0.32333(8) 0.0135(2) Uani 1 1 d . . . . .
O31D O 0.85129(5) 0.67221(4) 0.33445(6) 0.01429(19) Uani 1 1 d . . . . .
O32D O 0.95640(6) 0.71659(5) 0.34393(6) 0.0193(2) Uani 1 1 d . . . . .
C4D C 0.91214(8) 0.80903(6) 0.25661(8) 0.0165(3) Uani 1 1 d . . . . .
H4D H 0.960924 0.805904 0.270343 0.020 Uiso 1 1 calc R U . . .
C5D C 0.89076(9) 0.85616(7) 0.21190(8) 0.0186(3) Uani 1 1 d . . . . .
H5D H 0.924506 0.884386 0.195665 0.022 Uiso 1 1 calc R U . . .
C6D C 0.82080(9) 0.86063(6) 0.19227(8) 0.0169(3) Uani 1 1 d . . . . .
C61D C 0.79185(9) 0.90595(7) 0.14046(9) 0.0224(3) Uani 1 1 d . . . . .
H61J H 0.776012 0.887050 0.094688 0.034 Uiso 1 1 calc R U . . .
H61K H 0.829242 0.934540 0.129096 0.034 Uiso 1 1 calc R U . . .
H61L H 0.751360 0.925891 0.163706 0.034 Uiso 1 1 calc R U . . .
O1W O 0.46878(6) 0.60889(5) 0.27125(7) 0.0213(2) Uani 1 1 d . . . . .
O2W O 0.58624(6) 0.53518(5) 0.14456(6) 0.0216(2) Uani 1 1 d . . . . .
O3W O 0.42814(6) 0.57394(5) 0.08929(7) 0.0286(3) Uani 1 1 d . . . . .
O4W O 0.87692(7) 0.47379(5) 0.49482(6) 0.0246(2) Uani 1 1 d . . . . .
O5W O 0.51068(6) 0.50587(5) 0.33067(7) 0.0262(3) Uani 1 1 d . . . . .
O6W O 0.98388(6) 0.71196(5) 0.14962(6) 0.0205(2) Uani 1 1 d . . . . .
O7W O 0.63047(7) 0.85410(5) 0.20250(7) 0.0215(2) Uani 1 1 d . . . . .
O8W O 0.59769(6) 0.78556(5) 0.32396(7) 0.0228(2) Uani 1 1 d . . . . .
O9W O 0.91592(7) 0.36183(5) 0.44291(7) 0.0260(3) Uani 1 1 d . . . . .
O10W O 1.00992(6) 0.94384(6) 0.14984(7) 0.0272(3) Uani 1 1 d . . . . .
O11W O 0.54307(6) 0.69111(5) 0.60197(6) 0.0206(2) Uani 1 1 d . . . . .
H11W H 0.469677 0.640250 0.295677 0.031 Uiso 1 1 d . U . . .
H12W H 0.424821 0.599208 0.268143 0.031 Uiso 1 1 d . U . . .
H21W H 0.610013 0.536356 0.184186 0.031 Uiso 1 1 d . U . . .
H22W H 0.558172 0.506231 0.149572 0.031 Uiso 1 1 d . U . . .
H31W H 0.421067 0.542139 0.064405 0.031 Uiso 1 1 d . U . . .
H32W H 0.384832 0.584705 0.099060 0.031 Uiso 1 1 d . U . . .
H41W H 0.890331 0.472440 0.539028 0.031 Uiso 1 1 d . U . . .
H42W H 0.885806 0.440133 0.477373 0.031 Uiso 1 1 d . U . . .
H51W H 0.511566 0.535369 0.300800 0.031 Uiso 1 1 d . U . . .
H52W H 0.475646 0.484440 0.311677 0.031 Uiso 1 1 d . U . . .
H61W H 1.010108 0.695898 0.116298 0.031 Uiso 1 1 d . U . . .
H62W H 1.010516 0.740198 0.164314 0.031 Uiso 1 1 d . U . . .
H71W H 0.602282 0.843769 0.168986 0.031 Uiso 1 1 d . U . . .
H72W H 0.622353 0.889891 0.210382 0.031 Uiso 1 1 d . U . . .
H81W H 0.605404 0.808180 0.287784 0.031 Uiso 1 1 d . U . . .
H82W H 0.635232 0.762455 0.321132 0.031 Uiso 1 1 d . U . . .
H91W H 0.910842 0.333113 0.414323 0.031 Uiso 1 1 d . U . . .
H92W H 0.915786 0.331416 0.474346 0.031 Uiso 1 1 d . U . . .
H10A H 1.031231 0.924038 0.116585 0.031 Uiso 1 1 d . U . . .
H10B H 1.044527 0.954864 0.178147 0.031 Uiso 1 1 d . U . . .
H11A H 0.555650 0.693650 0.557333 0.031 Uiso 1 1 d . U . . .
H11B H 0.519771 0.721525 0.612006 0.031 Uiso 1 1 d . 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 O31D 2.3088(10) . ?
Dy1 O31C 2.3213(10) . ?
Dy1 O31A 2.3322(10) . ?
Dy1 O21C 2.3343(10) . ?
Dy1 O21D 2.3716(11) . ?
Dy1 O21A 2.3910(10) . ?
Dy1 O31B 2.3948(10) . ?
Dy1 O21B 2.4045(10) . ?
Na2 O3W 2.3049(14) . ?
Na2 O32C 2.3222(12) . ?
Na2 O32D 2.3727(13) 6_556 ?
Na2 O1W 2.3791(14) . ?
Na2 O2W 2.4440(13) . ?
Na2 O31C 2.9395(12) . ?
Na2 C31C 2.9738(15) . ?
Na2 C31D 3.1276(15) 6_556 ?
N1A C6A 1.3618(19) . ?
N1A C2A 1.3776(18) . ?
N1A H1A 0.8800 . ?
C2A O21A 1.2602(17) . ?
C2A C3A 1.4276(19) . ?
C3A C4A 1.377(2) . ?
C3A C31A 1.500(2) . ?
C31A O32A 1.2572(18) . ?
C31A O31A 1.2646(18) . ?
C4A C5A 1.396(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.369(2) . ?
C5A H5A 0.9500 . ?
C6A C61A 1.489(2) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
N1B C6B 1.3633(19) . ?
N1B C2B 1.3712(18) . ?
N1B H1B 0.8800 . ?
C2B O21B 1.2669(17) . ?
C2B C3B 1.432(2) . ?
C3B C4B 1.377(2) . ?
C3B C31B 1.506(2) . ?
C31B O32B 1.2594(17) . ?
C31B O31B 1.2603(17) . ?
C4B C5B 1.402(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.367(2) . ?
C5B H5B 0.9500 . ?
C6B C61B 1.496(2) . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
N1C C6C 1.3582(18) . ?
N1C C2C 1.3729(17) . ?
N1C H1C 0.8800 . ?
C2C O21C 1.2610(17) . ?
C2C C3C 1.4296(19) . ?
C3C C4C 1.381(2) . ?
C3C C31C 1.5058(19) . ?
C31C O32C 1.2482(17) . ?
C31C O31C 1.2685(17) . ?
C4C C5C 1.403(2) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.372(2) . ?
C5C H5C 0.9500 . ?
C6C C61C 1.496(2) . ?
C61C H61G 0.9800 . ?
C61C H61H 0.9800 . ?
C61C H61I 0.9800 . ?
N1D C6D 1.3611(19) . ?
N1D C2D 1.3758(18) . ?
N1D H1D 0.8800 . ?
C2D O21D 1.2593(18) . ?
C2D C3D 1.433(2) . ?
C3D C4D 1.379(2) . ?
C3D C31D 1.5050(19) . ?
C31D O32D 1.2469(17) . ?
C31D O31D 1.2725(17) . ?
C4D C5D 1.405(2) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.362(2) . ?
C5D H5D 0.9500 . ?
C6D C61D 1.499(2) . ?
C61D H61J 0.9800 . ?
C61D H61K 0.9800 . ?
C61D H61L 0.9800 . ?
O1W H11W 0.8425 . ?
O1W H12W 0.8547 . ?
O2W H21W 0.8445 . ?
O2W H22W 0.8501 . ?
O3W H31W 0.8653 . ?
O3W H32W 0.8663 . ?
O4W H41W 0.8390 . ?
O4W H42W 0.8481 . ?
O5W H51W 0.8643 . ?
O5W H52W 0.8883 . ?
O6W H61W 0.8601 . ?
O6W H62W 0.8582 . ?
O7W H71W 0.8381 . ?
O7W H72W 0.8443 . ?
O8W H81W 0.8466 . ?
O8W H82W 0.8812 . ?
O9W H91W 0.8412 . ?
O9W H92W 0.8984 . ?
O10W H10A 0.8523 . ?
O10W H10B 0.8638 . ?
O11W H11A 0.8434 . ?
O11W H11B 0.8408 . ?

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
O31D Dy1 O31C 143.69(4) . . ?
O31D Dy1 O31A 106.66(4) . . ?
O31C Dy1 O31A 85.71(4) . . ?
O31D Dy1 O21C 77.84(3) . . ?
O31C Dy1 O21C 72.86(4) . . ?
O31A Dy1 O21C 143.58(4) . . ?
O31D Dy1 O21D 72.16(4) . . ?
O31C Dy1 O21D 80.04(4) . . ?
O31A Dy1 O21D 71.95(4) . . ?
O21C Dy1 O21D 75.50(3) . . ?
O31D Dy1 O21A 71.12(4) . . ?
O31C Dy1 O21A 144.29(4) . . ?
O31A Dy1 O21A 72.03(4) . . ?
O21C Dy1 O21A 139.53(3) . . ?
O21D Dy1 O21A 116.98(4) . . ?
O31D Dy1 O31B 78.98(4) . . ?
O31C Dy1 O31B 110.98(4) . . ?
O31A Dy1 O31B 144.12(4) . . ?
O21C Dy1 O31B 72.18(3) . . ?
O21D Dy1 O31B 140.31(3) . . ?
O21A Dy1 O31B 76.86(4) . . ?
O31D Dy1 O21B 139.87(3) . . ?
O31C Dy1 O21B 73.86(4) . . ?
O31A Dy1 O21B 84.57(4) . . ?
O21C Dy1 O21B 115.75(3) . . ?
O21D Dy1 O21B 146.00(4) . . ?
O21A Dy1 O21B 76.49(4) . . ?
O31B Dy1 O21B 71.01(4) . . ?
O3W Na2 O32C 120.59(5) . . ?
O3W Na2 O32D 97.53(5) . 6_556 ?
O32C Na2 O32D 87.78(4) . 6_556 ?
O3W Na2 O1W 95.67(5) . . ?
O32C Na2 O1W 143.71(5) . . ?
O32D Na2 O1W 85.78(4) 6_556 . ?
O3W Na2 O2W 86.32(5) . . ?
O32C Na2 O2W 88.04(4) . . ?
O32D Na2 O2W 175.37(5) 6_556 . ?
O1W Na2 O2W 96.44(5) . . ?
O3W Na2 O31C 152.71(5) . . ?
O32C Na2 O31C 48.13(3) . . ?
O32D Na2 O31C 105.81(4) 6_556 . ?
O1W Na2 O31C 99.90(4) . . ?
O2W Na2 O31C 69.84(4) . . ?
O3W Na2 C31C 139.80(5) . . ?
O32C Na2 C31C 23.37(4) . . ?
O32D Na2 C31C 96.57(4) 6_556 . ?
O1W Na2 C31C 122.80(5) . . ?
O2W Na2 C31C 78.81(4) . . ?
O31C Na2 C31C 24.77(3) . . ?
O3W Na2 C31D 83.16(4) . 6_556 ?
O32C Na2 C31D 108.27(4) . 6_556 ?
O32D Na2 C31D 20.99(4) 6_556 6_556 ?
O1W Na2 C31D 72.09(4) . 6_556 ?
O2W Na2 C31D 163.49(5) . 6_556 ?
O31C Na2 C31D 122.95(4) . 6_556 ?
C31C Na2 C31D 117.25(4) . 6_556 ?
C6A N1A C2A 125.17(13) . . ?
C6A N1A H1A 117.4 . . ?
C2A N1A H1A 117.4 . . ?
O21A C2A N1A 117.77(13) . . ?
O21A C2A C3A 126.50(13) . . ?
N1A C2A C3A 115.73(12) . . ?
C2A O21A Dy1 129.38(9) . . ?
C4A C3A C2A 119.22(14) . . ?
C4A C3A C31A 119.33(13) . . ?
C2A C3A C31A 121.45(13) . . ?
O32A C31A O31A 123.85(14) . . ?
O32A C31A C3A 116.68(13) . . ?
O31A C31A C3A 119.47(13) . . ?
C31A O31A Dy1 139.73(10) . . ?
C3A C4A C5A 122.13(15) . . ?
C3A C4A H4A 118.9 . . ?
C5A C4A H4A 118.9 . . ?
C6A C5A C4A 118.78(14) . . ?
C6A C5A H5A 120.6 . . ?
C4A C5A H5A 120.6 . . ?
N1A C6A C5A 118.88(14) . . ?
N1A C6A C61A 117.22(14) . . ?
C5A C6A C61A 123.90(14) . . ?
C6A C61A H61A 109.5 . . ?
C6A C61A H61B 109.5 . . ?
H61A C61A H61B 109.5 . . ?
C6A C61A H61C 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C6B N1B C2B 125.16(13) . . ?
C6B N1B H1B 117.4 . . ?
C2B N1B H1B 117.4 . . ?
O21B C2B N1B 117.73(13) . . ?
O21B C2B C3B 126.06(13) . . ?
N1B C2B C3B 116.20(13) . . ?
C2B O21B Dy1 123.64(9) . . ?
C4B C3B C2B 118.79(13) . . ?
C4B C3B C31B 119.91(13) . . ?
C2B C3B C31B 121.30(12) . . ?
O32B C31B O31B 124.42(13) . . ?
O32B C31B C3B 116.76(12) . . ?
O31B C31B C3B 118.82(12) . . ?
C31B O31B Dy1 136.81(9) . . ?
C3B C4B C5B 122.10(14) . . ?
C3B C4B H4B 119.0 . . ?
C5B C4B H4B 119.0 . . ?
C6B C5B C4B 118.87(14) . . ?
C6B C5B H5B 120.6 . . ?
C4B C5B H5B 120.6 . . ?
N1B C6B C5B 118.80(13) . . ?
N1B C6B C61B 116.60(14) . . ?
C5B C6B C61B 124.59(14) . . ?
C6B C61B H61D 109.5 . . ?
C6B C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
C6B C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C6C N1C C2C 125.71(13) . . ?
C6C N1C H1C 117.1 . . ?
C2C N1C H1C 117.1 . . ?
O21C C2C N1C 116.63(12) . . ?
O21C C2C C3C 127.18(13) . . ?
N1C C2C C3C 116.18(12) . . ?
C2C O21C Dy1 129.99(9) . . ?
C4C C3C C2C 118.51(13) . . ?
C4C C3C C31C 120.08(13) . . ?
C2C C3C C31C 121.41(12) . . ?
O32C C31C O31C 123.62(13) . . ?
O32C C31C C3C 117.55(12) . . ?
O31C C31C C3C 118.83(12) . . ?
O32C C31C Na2 47.57(7) . . ?
O31C C31C Na2 76.10(8) . . ?
C3C C31C Na2 164.81(10) . . ?
C31C O31C Dy1 140.03(9) . . ?
C31C O31C Na2 79.13(8) . . ?
Dy1 O31C Na2 140.81(4) . . ?
C31C O32C Na2 109.06(9) . . ?
C3C C4C C5C 122.34(14) . . ?
C3C C4C H4C 118.8 . . ?
C5C C4C H4C 118.8 . . ?
C6C C5C C4C 118.77(14) . . ?
C6C C5C H5C 120.6 . . ?
C4C C5C H5C 120.6 . . ?
N1C C6C C5C 118.43(13) . . ?
N1C C6C C61C 116.32(14) . . ?
C5C C6C C61C 125.24(14) . . ?
C6C C61C H61G 109.5 . . ?
C6C C61C H61H 109.5 . . ?
H61G C61C H61H 109.5 . . ?
C6C C61C H61I 109.5 . . ?
H61G C61C H61I 109.5 . . ?
H61H C61C H61I 109.5 . . ?
C6D N1D C2D 125.51(13) . . ?
C6D N1D H1D 117.2 . . ?
C2D N1D H1D 117.2 . . ?
O21D C2D N1D 117.37(13) . . ?
O21D C2D C3D 126.70(13) . . ?
N1D C2D C3D 115.92(13) . . ?
C2D O21D Dy1 124.91(9) . . ?
C4D C3D C2D 118.60(13) . . ?
C4D C3D C31D 119.01(13) . . ?
C2D C3D C31D 122.32(12) . . ?
O32D C31D O31D 123.78(13) . . ?
O32D C31D C3D 117.82(13) . . ?
O31D C31D C3D 118.38(12) . . ?
O32D C31D Na2 42.96(7) . 6_656 ?
O31D C31D Na2 85.28(8) . 6_656 ?
C3D C31D Na2 148.58(9) . 6_656 ?
C31D O31D Dy1 136.94(9) . . ?
C31D O32D Na2 116.05(9) . 6_656 ?
C3D C4D C5D 122.30(14) . . ?
C3D C4D H4D 118.8 . . ?
C5D C4D H4D 118.8 . . ?
C6D C5D C4D 118.81(14) . . ?
C6D C5D H5D 120.6 . . ?
C4D C5D H5D 120.6 . . ?
N1D C6D C5D 118.78(14) . . ?
N1D C6D C61D 116.89(14) . . ?
C5D C6D C61D 124.29(14) . . ?
C6D C61D H61J 109.5 . . ?
C6D C61D H61K 109.5 . . ?
H61J C61D H61K 109.5 . . ?
C6D C61D H61L 109.5 . . ?
H61J C61D H61L 109.5 . . ?
H61K C61D H61L 109.5 . . ?
Na2 O1W H11W 109.9 . . ?
Na2 O1W H12W 109.7 . . ?
H11W O1W H12W 105.9 . . ?
Na2 O2W H21W 102.6 . . ?
Na2 O2W H22W 108.4 . . ?
H21W O2W H22W 105.1 . . ?
Na2 O3W H31W 141.9 . . ?
Na2 O3W H32W 115.2 . . ?
H31W O3W H32W 101.6 . . ?
H41W O4W H42W 105.2 . . ?
H51W O5W H52W 101.7 . . ?
H61W O6W H62W 101.9 . . ?
H71W O7W H72W 106.4 . . ?
H81W O8W H82W 100.7 . . ?
H91W O9W H92W 77.6 . . ?
H10A O10W H10B 102.8 . . ?
H11A O11W H11B 107.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H11W O6W 0.84 1.93 2.7717(16) 173.2 6_556 yes
O1W H12W O31B 0.85 2.07 2.9091(15) 165.4 6_556 yes
O2W H21W O21B 0.84 2.12 2.9589(15) 171.3 . yes
O2W H22W O10W 0.85 1.91 2.7596(17) 173.2 8_755 yes
O3W H31W O4W 0.87 2.07 2.9117(17) 165.0 6_556 yes
O3W H32W O21A 0.87 2.23 3.0713(16) 162.3 6_556 yes
O4W H41W O2W 0.84 1.97 2.8033(16) 174.6 2_665 yes
O4W H42W O9W 0.85 1.98 2.8224(17) 173.9 . yes
O5W H51W O1W 0.86 1.94 2.7052(17) 147.3 . yes
O5W H52W O32B 0.89 2.05 2.8763(16) 154.2 6_556 yes
O6W H61W O32A 0.86 1.80 2.6483(16) 167.1 6_656 yes
O6W H62W O8W 0.86 1.95 2.7581(16) 157.3 6_656 yes
O7W H71W O11W 0.84 1.83 2.6567(16) 170.4 7_575 yes
O7W H72W O32B 0.84 1.99 2.8246(16) 168.1 8_765 yes
O8W H81W O7W 0.85 1.92 2.7679(17) 174.1 . yes
O8W H82W O21D 0.88 2.16 2.9752(15) 153.1 . yes
O9W H91W O8W 0.84 1.97 2.7815(17) 161.8 8_755 yes
O9W H92W O32C 0.90 2.06 2.7295(16) 130.2 2_665 yes
O10W H10A O9W 0.85 2.04 2.8743(17) 166.0 3_755 yes
O10W H10B O32B 0.86 1.97 2.8269(17) 171.5 3_755 yes
O11W H11A O32A 0.84 1.97 2.7889(15) 164.5 . yes
O11W H11B O32D 0.84 2.01 2.8367(15) 166.8 4_466 yes

_refine_diff_density_max         1.254
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.068




_exptl_crystal_preparation       'Magnetic properties'
