# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_Compound-4Gd
_database_code_depnum_ccdc_archive 'CCDC 2456148'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2025-06-03 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
"Poly{[bis(mu3-2-oxo-1H-pyridine-3-carboxylato-kO,kO':kO'')diaquadigadolinium(III)](perchlorate) hydrate}"
_chemical_formula_moiety         'C12 H12 Gd N2 O8, Cl O4, H2 O'
_chemical_formula_sum            'C12 H14 Cl Gd N2 O13'
_chemical_formula_weight         586.95
_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'
Gd Gd -0.1653 3.9035 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   9.706(3)
_cell_length_b                   6.298(2)
_cell_length_c                   30.301(15)
_cell_angle_alpha                90
_cell_angle_beta                 114.22(5)
_cell_angle_gamma                90
_cell_volume                     1689.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1133
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      20.0280
_cell_measurement_theta_min      2.9000
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    4.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1909
_diffrn_reflns_av_unetI/netI     0.1349
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8881
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        20.810
_diffrn_reflns_theta_max         20.810
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.55  19.45   1.00   10.00    --   -0.86 -59.25  20.08  104
  2  φ     22.27 206.27   1.00   10.00   6.70  -0.86 -31.50    --   184
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ 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                1028
_reflns_number_total             1767
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'PROGRAM:BIS V6.2.14/2020-05-01                                                  '
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.911
_refine_diff_density_rms         0.292
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         1767
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      1.015
_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)+(0.0652P)²+109.7479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.2178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O1W \\sim O2W: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O1W) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C3A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(O31B) \\sim Ueq, Uanis(C31B)
\\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(N1B) \\sim Ueq,
Uanis(C6B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O31A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 C31A, O32A, C3A, C2A, N1A, O21A, C31B, O31B, C3B, C4B, C2B, O21B, N1B, C6B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Riding coordinates:
 O3W(H3WA,H3WB)
4.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.c Aromatic/amide H refined with riding coordinates:
 N1B(H1B), N1A(H1A), C4B(H4B), C6B(H6B), C5B(H5B), C6A(H6A), C5A(H5A), C4A(H4A)
;
_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
Gd2 Gd 0.000000 0.8271(4) 0.250000 0.0206(7) Uani 1 2 d S T P . .
Gd1 Gd 0.500000 0.3199(4) 0.250000 0.0197(7) Uani 1 2 d S T P . .
Cl1C Cl 0.3671(9) 0.6437(14) 0.0643(3) 0.036(2) Uani 1 1 d . . . . .
O31B O 0.780(2) 0.024(3) 0.2299(6) 0.023(3) Uani 1 1 d . U . . .
O1W O 0.353(2) 0.007(3) 0.2100(7) 0.031(5) Uani 1 1 d . U . . .
H1WA H 0.404081 -0.074734 0.197558 0.046 Uiso 1 1 d R U . . .
H1WB H 0.319757 -0.092338 0.225521 0.046 Uiso 1 1 d R U . . .
O32B O 0.582(2) 0.217(3) 0.1941(7) 0.025(5) Uani 1 1 d . . . . .
O31A O 0.166(2) 0.630(3) 0.2295(7) 0.032(5) Uani 1 1 d . U . . .
O32A O 0.273(2) 0.423(3) 0.1952(7) 0.025(4) Uani 1 1 d . . . . .
O2W O 0.459(2) 0.635(3) 0.2897(7) 0.030(5) Uani 1 1 d . . . . .
H2WA H 0.361229 0.651902 0.281929 0.045 Uiso 1 1 d R U . . .
H2WB H 0.497757 0.615328 0.321411 0.045 Uiso 1 1 d R U . . .
O21A O -0.140(2) 0.618(3) 0.1839(7) 0.028(5) Uani 1 1 d . . . . .
O3W O 0.147(2) 0.049(4) 0.1094(7) 0.039(6) Uani 1 1 d . . . . .
H3WA H 0.174241 0.165890 0.099938 0.059 Uiso 1 1 d R U . . .
H3WB H 0.203221 0.028150 0.139898 0.059 Uiso 1 1 d R U . . .
O21B O 0.974(2) 0.038(3) 0.1841(7) 0.031(5) Uani 1 1 d . . . . .
O1C O 0.446(2) 0.643(4) 0.0355(8) 0.041(6) Uani 1 1 d . . . . .
O2C O 0.474(2) 0.659(4) 0.1142(8) 0.053(7) Uani 1 1 d . . . . .
N1B N 0.860(3) 0.081(4) 0.1056(8) 0.023(3) Uani 1 1 d . U . . .
H1B H 0.949037 0.075276 0.104174 0.028 Uiso 1 1 calc R U . . .
N1A N -0.225(3) 0.599(4) 0.1045(9) 0.033(7) Uani 1 1 d . . . . .
H1A H -0.318077 0.610444 0.102618 0.040 Uiso 1 1 calc R U . . .
O4C O 0.271(3) 0.821(4) 0.0519(9) 0.059(8) Uani 1 1 d . . . . .
C3B C 0.711(3) 0.115(4) 0.1488(10) 0.019(5) Uani 1 1 d . . . . .
C2B C 0.862(3) 0.070(5) 0.1479(11) 0.023(3) Uani 1 1 d . U . . .
O3C O 0.283(2) 0.456(4) 0.0581(9) 0.051(7) Uani 1 1 d . . . . .
C3A C 0.032(3) 0.545(5) 0.1477(11) 0.024(4) Uani 1 1 d . U . . .
C2A C -0.115(3) 0.596(5) 0.1485(12) 0.031(7) Uani 1 1 d . . . . .
C31A C 0.160(3) 0.540(5) 0.1940(11) 0.024(4) Uani 1 1 d . U . . .
C4B C 0.594(3) 0.139(5) 0.1059(10) 0.025(4) Uani 1 1 d . U . . .
H4B H 0.496982 0.160097 0.105850 0.030 Uiso 1 1 calc R U . . .
C31B C 0.697(3) 0.111(5) 0.1939(11) 0.023(3) Uani 1 1 d . U . . .
C6B C 0.742(3) 0.101(5) 0.0636(11) 0.024(3) Uani 1 1 d . U . . .
H6B H 0.755626 0.090248 0.034373 0.028 Uiso 1 1 calc R U . . .
C5B C 0.604(3) 0.136(5) 0.0616(12) 0.037(9) Uani 1 1 d . . . . .
H5B H 0.519240 0.156975 0.031820 0.044 Uiso 1 1 calc R U . . .
C6A C -0.211(4) 0.589(5) 0.0638(12) 0.036(9) Uani 1 1 d . . . . .
H6A H -0.298206 0.606917 0.034389 0.043 Uiso 1 1 calc R U . . .
C5A C -0.075(3) 0.552(5) 0.0617(12) 0.036(9) Uani 1 1 d . . . . .
H5A H -0.063094 0.542422 0.032196 0.043 Uiso 1 1 calc R U . . .
C4A C 0.041(4) 0.530(6) 0.1062(12) 0.043(10) Uani 1 1 d . . . . .
H4A H 0.138378 0.501729 0.106876 0.052 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
Gd2 O31B 2.322(18) 1_465 ?
Gd2 O31B 2.322(18) 2_665 ?
Gd2 O31A 2.31(2) . ?
Gd2 O31A 2.31(2) 2 ?
Gd2 O21A 2.32(2) . ?
Gd2 O21A 2.32(2) 2 ?
Gd2 O21B 2.33(2) 2_665 ?
Gd2 O21B 2.33(2) 1_465 ?
Gd1 O1W 2.44(2) . ?
Gd1 O1W 2.44(2) 2_655 ?
Gd1 O32B 2.240(19) 2_655 ?
Gd1 O32B 2.240(19) . ?
Gd1 O32A 2.242(18) 2_655 ?
Gd1 O32A 2.242(18) . ?
Gd1 O2W 2.43(2) 2_655 ?
Gd1 O2W 2.43(2) . ?
Cl1C O1C 1.38(2) . ?
Cl1C O2C 1.44(2) . ?
Cl1C O4C 1.40(2) . ?
Cl1C O3C 1.41(2) . ?
O31B C31B 1.19(3) . ?
O1W H1WA 0.8989 . ?
O1W H1WB 0.9175 . ?
O32B C31B 1.31(3) . ?
O31A C31A 1.20(3) . ?
O32A C31A 1.31(3) . ?
O2W H2WA 0.8852 . ?
O2W H2WB 0.8848 . ?
O21A C2A 1.20(3) . ?
O3W H3WA 0.8698 . ?
O3W H3WB 0.8694 . ?
O21B C2B 1.21(3) . ?
N1B H1B 0.8800 . ?
N1B C2B 1.28(3) . ?
N1B C6B 1.33(3) . ?
N1A H1A 0.8800 . ?
N1A C2A 1.32(4) . ?
N1A C6A 1.30(4) . ?
C3B C2B 1.50(4) . ?
C3B C4B 1.34(4) . ?
C3B C31B 1.43(4) . ?
C3A C2A 1.48(4) . ?
C3A C31A 1.44(4) . ?
C3A C4A 1.30(4) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.39(4) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.33(4) . ?
C5B H5B 0.9500 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.36(4) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.37(4) . ?
C4A H4A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31B Gd2 O31B 115.4(9) 2_665 1_465 ?
O31B Gd2 O21B 71.5(6) 1_465 2_665 ?
O31B Gd2 O21B 72.9(7) 2_665 2_665 ?
O31B Gd2 O21B 72.9(7) 1_465 1_465 ?
O31B Gd2 O21B 71.5(6) 2_665 1_465 ?
O31A Gd2 O31B 151.9(7) . 1_465 ?
O31A Gd2 O31B 151.9(7) 2 2_665 ?
O31A Gd2 O31B 72.0(7) . 2_665 ?
O31A Gd2 O31B 72.0(7) 2 1_465 ?
O31A Gd2 O31A 115.0(10) . 2 ?
O31A Gd2 O21A 72.6(7) . 2 ?
O31A Gd2 O21A 71.8(7) . . ?
O31A Gd2 O21A 71.8(7) 2 2 ?
O31A Gd2 O21A 72.6(7) 2 . ?
O31A Gd2 O21B 134.2(7) 2 1_465 ?
O31A Gd2 O21B 85.2(7) . 1_465 ?
O31A Gd2 O21B 85.2(7) 2 2_665 ?
O31A Gd2 O21B 134.2(7) . 2_665 ?
O21A Gd2 O31B 132.9(7) 2 1_465 ?
O21A Gd2 O31B 132.9(7) . 2_665 ?
O21A Gd2 O31B 85.9(6) 2 2_665 ?
O21A Gd2 O31B 85.9(6) . 1_465 ?
O21A Gd2 O21A 110.5(9) . 2 ?
O21A Gd2 O21B 76.4(7) . 1_465 ?
O21A Gd2 O21B 152.4(7) . 2_665 ?
O21A Gd2 O21B 152.4(7) 2 1_465 ?
O21A Gd2 O21B 76.4(7) 2 2_665 ?
O21B Gd2 O21B 110.4(10) 2_665 1_465 ?
O1W Gd1 O1W 72.6(9) . 2_655 ?
O32B Gd1 O1W 80.0(7) . 2_655 ?
O32B Gd1 O1W 72.9(7) . . ?
O32B Gd1 O1W 80.0(7) 2_655 . ?
O32B Gd1 O1W 72.9(7) 2_655 2_655 ?
O32B Gd1 O32B 146.3(9) 2_655 . ?
O32B Gd1 O32A 95.7(7) 2_655 . ?
O32B Gd1 O32A 95.7(7) . 2_655 ?
O32B Gd1 O32A 93.9(7) . . ?
O32B Gd1 O32A 93.9(7) 2_655 2_655 ?
O32B Gd1 O2W 142.2(7) 2_655 2_655 ?
O32B Gd1 O2W 71.5(6) 2_655 . ?
O32B Gd1 O2W 71.5(6) . 2_655 ?
O32B Gd1 O2W 142.2(7) . . ?
O32A Gd1 O1W 142.9(7) 2_655 . ?
O32A Gd1 O1W 70.7(7) 2_655 2_655 ?
O32A Gd1 O1W 70.7(7) . . ?
O32A Gd1 O1W 142.9(7) . 2_655 ?
O32A Gd1 O32A 146.4(10) 2_655 . ?
O32A Gd1 O2W 79.7(7) . . ?
O32A Gd1 O2W 73.1(6) . 2_655 ?
O32A Gd1 O2W 73.1(6) 2_655 . ?
O32A Gd1 O2W 79.7(7) 2_655 2_655 ?
O2W Gd1 O1W 126.3(7) . 2_655 ?
O2W Gd1 O1W 136.1(6) 2_655 2_655 ?
O2W Gd1 O1W 136.1(6) . . ?
O2W Gd1 O1W 126.3(7) 2_655 . ?
O2W Gd1 O2W 71.0(9) . 2_655 ?
O1C Cl1C O2C 108.7(14) . . ?
O1C Cl1C O4C 108.4(14) . . ?
O1C Cl1C O3C 110.7(15) . . ?
O4C Cl1C O2C 109.8(16) . . ?
O4C Cl1C O3C 110.3(15) . . ?
O3C Cl1C O2C 109.0(15) . . ?
C31B O31B Gd2 133.5(19) . 1_645 ?
Gd1 O1W H1WA 111.0 . . ?
Gd1 O1W H1WB 123.5 . . ?
H1WA O1W H1WB 101.2 . . ?
C31B O32B Gd1 136.2(18) . . ?
C31A O31A Gd2 135.8(19) . . ?
C31A O32A Gd1 137.7(18) . . ?
Gd1 O2W H2WA 110.1 . . ?
Gd1 O2W H2WB 110.0 . . ?
H2WA O2W H2WB 103.8 . . ?
C2A O21A Gd2 125(2) . . ?
H3WA O3W H3WB 109.5 . . ?
C2B O21B Gd2 128.0(19) . 1_645 ?
C2B N1B H1B 115.9 . . ?
C2B N1B C6B 128(3) . . ?
C6B N1B H1B 115.9 . . ?
C2A N1A H1A 116.6 . . ?
C6A N1A H1A 116.6 . . ?
C6A N1A C2A 127(3) . . ?
C4B C3B C2B 117(3) . . ?
C4B C3B C31B 124(3) . . ?
C31B C3B C2B 119(2) . . ?
O21B C2B N1B 124(3) . . ?
O21B C2B C3B 123(3) . . ?
N1B C2B C3B 113(2) . . ?
C31A C3A C2A 116(3) . . ?
C4A C3A C2A 119(3) . . ?
C4A C3A C31A 124(3) . . ?
O21A C2A N1A 122(3) . . ?
O21A C2A C3A 126(3) . . ?
N1A C2A C3A 112(3) . . ?
O31A C31A O32A 121(3) . . ?
O31A C31A C3A 125(3) . . ?
O32A C31A C3A 115(3) . . ?
C3B C4B H4B 117.8 . . ?
C3B C4B C5B 124(3) . . ?
C5B C4B H4B 117.8 . . ?
O31B C31B O32B 119(3) . . ?
O31B C31B C3B 126(3) . . ?
O32B C31B C3B 115(3) . . ?
N1B C6B H6B 119.4 . . ?
N1B C6B C5B 121(3) . . ?
C5B C6B H6B 119.4 . . ?
C4B C5B H5B 122.3 . . ?
C6B C5B C4B 115(3) . . ?
C6B C5B H5B 122.3 . . ?
N1A C6A H6A 118.8 . . ?
N1A C6A C5A 122(3) . . ?
C5A C6A H6A 118.8 . . ?
C6A C5A H5A 123.3 . . ?
C6A C5A C4A 113(3) . . ?
C4A C5A H5A 123.3 . . ?
C3A C4A C5A 126(3) . . ?
C3A C4A H4A 116.9 . . ?
C5A C4A H4A 116.9 . . ?

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
Gd2 O31B C31B O32B -178.3(16) 1_645 . . . ?
Gd2 O31B C31B C3B 1(5) 1_645 . . . ?
Gd2 O31A C31A O32A -173.6(17) . . . . ?
Gd2 O31A C31A C3A 5(5) . . . . ?
Gd2 O21A C2A N1A -136(3) . . . . ?
Gd2 O21A C2A C3A 49(4) . . . . ?
Gd2 O21B C2B N1B -140(2) 1_645 . . . ?
Gd2 O21B C2B C3B 44(4) 1_645 . . . ?
Gd1 O32B C31B O31B 9(4) . . . . ?
Gd1 O32B C31B C3B -170.5(17) . . . . ?
Gd1 O32A C31A O31A 2(5) . . . . ?
Gd1 O32A C31A C3A -176.8(19) . . . . ?
N1B C6B C5B C4B -3(5) . . . . ?
N1A C6A C5A C4A -1(5) . . . . ?
C3B C4B C5B C6B 2(5) . . . . ?
C2B N1B C6B C5B 8(5) . . . . ?
C2B C3B C4B C5B -3(5) . . . . ?
C2B C3B C31B O31B -21(5) . . . . ?
C2B C3B C31B O32B 159(2) . . . . ?
C2A N1A C6A C5A 6(5) . . . . ?
C2A C3A C31A O31A -23(5) . . . . ?
C2A C3A C31A O32A 156(3) . . . . ?
C2A C3A C4A C5A -2(6) . . . . ?
C31A C3A C2A O21A -6(5) . . . . ?
C31A C3A C2A N1A 179(3) . . . . ?
C31A C3A C4A C5A -174(3) . . . . ?
C4B C3B C2B O21B -177(3) . . . . ?
C4B C3B C2B N1B 6(4) . . . . ?
C4B C3B C31B O31B 153(3) . . . . ?
C4B C3B C31B O32B -27(4) . . . . ?
C31B C3B C2B O21B -3(4) . . . . ?
C31B C3B C2B N1B -179(3) . . . . ?
C31B C3B C4B C5B -178(3) . . . . ?
C6B N1B C2B O21B 175(3) . . . . ?
C6B N1B C2B C3B -9(4) . . . . ?
C6A N1A C2A O21A 176(3) . . . . ?
C6A N1A C2A C3A -9(5) . . . . ?
C6A C5A C4A C3A -1(5) . . . . ?
C4A C3A C2A O21A -179(3) . . . . ?
C4A C3A C2A N1A 6(4) . . . . ?
C4A C3A C31A O31A 150(3) . . . . ?
C4A C3A C31A O32A -32(5) . . . . ?

_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
;

# start Validation Reply Form
_vrf_THETM01_Compound-4Gd        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The high value of Rint is due to the low data resolution,
which is probably a consequence of the low quality of the crystal,
being a twinned specimen that could not be properly solved.
;
_vrf_RINTA01_Compound-4Gd        
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The high value of Rint is due to the low data resolution,
which is probably a consequence of the low quality of the crystal,
being a twinned specimen that could not be properly solved.
;
_vrf_PLAT020_Compound-4Gd        
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.191 Report
RESPONSE: The high value of Rint is due to the low data resolution,
which is probably a consequence of the low quality of the crystal,
being a twinned specimen that could not be properly solved.
;
_vrf_PLAT088_Compound-4Gd        
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.67 Note  
RESPONSE: The high value of Rint is due to the low data resolution,
which is probably a consequence of the low quality of the crystal,
being a twinned specimen that could not be properly solved.
;
_vrf_PLAT342_Compound-4Gd        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.045 Ang.  
RESPONSE: The high value of Rint is due to the low data resolution,
which is probably a consequence of the low quality of the crystal,
being a twinned specimen that could not be properly solved.
;
_vrf_PLAT420_Compound-4Gd        
;
PROBLEM: D-H Bond Without Acceptor  O3W      --H3WA     .     Please Check 
RESPONSE: This water molecule forms a very weak hydrogen bonding 
interaction with a neighbouring oxygen atom pertaining to a perchlorate
anion. However, probably due to the high flexibility of the framework,
the O-O distance is too large as to be considered a remarkable 
interaction.
;
# end Validation Reply Form
_chemical_properties_physical    'Heat-sensitive,Pressure-dependent behaviour'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound-1Y
_database_code_depnum_ccdc_archive 'CCDC 2456153'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2025-06-03 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2025-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
"Poly{[tetrakis(mu4-di-4,4'-hydroxybiphenyldi-3,3'-carboxylato-kO:kO':kO'':kO''')hepta(dimethylformamide)(water)diterbium(III)](perchlorate) hydrate}"
_chemical_formula_moiety         'C12 H12 N2 O8 Y, Cl O4, H2 O'
_chemical_formula_sum            'C12 H14 Cl N2 O13 Y'
_chemical_formula_weight         518.61
_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'
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'
Y Y -2.7962 3.5667 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.8421(4)
_cell_length_b                   6.4939(2)
_cell_length_c                   28.5798(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.6210(10)
_cell_angle_gamma                90
_cell_volume                     1817.85(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6869
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.311
_cell_measurement_theta_min      2.840
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    3.430
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0956 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.8650.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21059
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.132
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3173
_reflns_number_total             3722
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.202
_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)+14.7462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1329
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB)
2.b Rotating group:
 O2W(H2WA,H2WB)
2.c Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), C4B(H4B), C4A(H4A), C5A(H5A), C5B(H5B), C6A(H6A), C6B(H6B)
;
_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
Y2 Y 0.750000 0.83014(12) 0.250000 0.01988(19) Uani 1 2 d S T P . .
Y1 Y 0.250000 0.32260(12) 0.250000 0.01937(18) Uani 1 2 d S T P . .
Cl1C Cl 0.29586(17) 0.6409(3) 0.06312(5) 0.0416(4) Uani 1 1 d . . . . .
O2W O 0.1694(4) 0.6302(6) 0.28909(14) 0.0275(9) Uani 1 1 d . . . . .
H2WA H 0.085605 0.651009 0.279883 0.041 Uiso 1 1 d R U . . .
H2WB H 0.170280 0.607005 0.318472 0.041 Uiso 1 1 d R U . . .
O31B O 0.5542(4) 0.0185(7) 0.22922(14) 0.0308(10) Uani 1 1 d . . . . .
O32B O 0.3908(4) 0.2186(7) 0.19514(14) 0.0289(9) Uani 1 1 d . . . . .
O21A O 0.8266(4) 0.6296(6) 0.31631(14) 0.0271(9) Uani 1 1 d . . . . .
O31A O 0.5679(4) 0.6326(7) 0.26962(13) 0.0299(10) Uani 1 1 d . . . . .
O32A O 0.4244(4) 0.4305(7) 0.30310(14) 0.0306(10) Uani 1 1 d . . . . .
O21B O 0.7911(4) 0.0372(7) 0.18568(14) 0.0281(9) Uani 1 1 d . . . . .
O1W O 0.3550(4) 0.0206(7) 0.28964(15) 0.0352(10) Uani 1 1 d . . . . .
H1WA H 0.407911 0.008504 0.268013 0.053 Uiso 1 1 d R U . . .
H1WB H 0.315101 -0.095706 0.290373 0.053 Uiso 1 1 d R U . . .
N1A N 0.8290(5) 0.6065(8) 0.39504(16) 0.0283(11) Uani 1 1 d . . . . .
H1A H 0.915970 0.623474 0.396722 0.034 Uiso 1 1 calc R U . . .
N1B N 0.7605(5) 0.0800(8) 0.10694(17) 0.0285(11) Uani 1 1 d . . . . .
H1B H 0.847159 0.066285 0.106235 0.034 Uiso 1 1 calc R U . . .
C3B C 0.5650(5) 0.1136(9) 0.14917(19) 0.0227(11) Uani 1 1 d . . . . .
C2A C 0.7600(5) 0.5991(9) 0.3511(2) 0.0239(12) Uani 1 1 d . . . . .
O3W O 0.4541(6) 0.0558(11) 0.3913(2) 0.0682(18) Uani 1 1 d . . . . .
H3WA H 0.410086 0.022616 0.365277 0.102 Uiso 1 1 d R U . . .
H3WB H 0.408716 0.002706 0.412037 0.102 Uiso 1 1 d R U . . .
C2B C 0.7092(5) 0.0734(9) 0.14998(19) 0.0222(11) Uani 1 1 d . . . . .
C3A C 0.6179(5) 0.5556(9) 0.35011(19) 0.0232(12) Uani 1 1 d . . . . .
O1C O 0.4119(5) 0.6409(11) 0.0371(2) 0.0655(17) Uani 1 1 d . . . . .
O2C O 0.3466(8) 0.6608(13) 0.11140(19) 0.089(2) Uani 1 1 d . . . . .
C31B C 0.5000(5) 0.1163(9) 0.19419(19) 0.0226(11) Uani 1 1 d . . . . .
C31A C 0.5318(5) 0.5376(9) 0.30437(19) 0.0209(11) Uani 1 1 d . . . . .
C4B C 0.4889(6) 0.1429(10) 0.1072(2) 0.0312(13) Uani 1 1 d . . . . .
H4B H 0.395731 0.167666 0.106777 0.037 Uiso 1 1 calc R U . . .
C4A C 0.5588(6) 0.5338(11) 0.3915(2) 0.0336(14) Uani 1 1 d . . . . .
H4A H 0.466272 0.502917 0.390465 0.040 Uiso 1 1 calc R U . . .
O3C O 0.2245(7) 0.4522(12) 0.0557(2) 0.078(2) Uani 1 1 d . . . . .
C5A C 0.6356(7) 0.5572(12) 0.4354(2) 0.0389(16) Uani 1 1 d . . . . .
H5A H 0.594109 0.550961 0.463278 0.047 Uiso 1 1 calc R U . . .
O4C O 0.2088(7) 0.8063(13) 0.0478(2) 0.089(2) Uani 1 1 d . . . . .
C5B C 0.5489(7) 0.1363(11) 0.0644(2) 0.0373(15) Uani 1 1 d . . . . .
H5B H 0.495829 0.152284 0.035823 0.045 Uiso 1 1 calc R U . . .
C6A C 0.7723(7) 0.5894(10) 0.4358(2) 0.0341(14) Uani 1 1 d . . . . .
H6A H 0.826474 0.599479 0.464267 0.041 Uiso 1 1 calc R U . . .
C6B C 0.6829(7) 0.1067(10) 0.0656(2) 0.0343(14) Uani 1 1 d . . . . .
H6B H 0.723918 0.104335 0.037696 0.041 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
Y2 O31B 2.311(4) 2_665 ?
Y2 O31B 2.311(4) 1_565 ?
Y2 O21A 2.361(4) 2_655 ?
Y2 O21A 2.361(4) . ?
Y2 O31A 2.317(4) 2_655 ?
Y2 O31A 2.317(4) . ?
Y2 O21B 2.345(4) 2_665 ?
Y2 O21B 2.345(4) 1_565 ?
Y1 O2W 2.458(4) . ?
Y1 O2W 2.458(4) 2 ?
Y1 O32B 2.294(4) . ?
Y1 O32B 2.294(4) 2 ?
Y1 O32A 2.287(4) . ?
Y1 O32A 2.287(4) 2 ?
Y1 O1W 2.443(4) . ?
Y1 O1W 2.443(4) 2 ?
Y1 H1WA 2.5853 . ?
Cl1C O1C 1.422(5) . ?
Cl1C O2C 1.427(6) . ?
Cl1C O3C 1.418(7) . ?
Cl1C O4C 1.416(7) . ?
O2W H2WA 0.8515 . ?
O2W H2WB 0.8523 . ?
O31B C31B 1.259(7) . ?
O32B C31B 1.266(6) . ?
O21A C2A 1.259(7) . ?
O31A C31A 1.250(6) . ?
O32A C31A 1.263(6) . ?
O21B C2B 1.259(7) . ?
O1W H1WA 0.8504 . ?
O1W H1WB 0.8524 . ?
N1A H1A 0.8600 . ?
N1A C2A 1.368(7) . ?
N1A C6A 1.345(8) . ?
N1B H1B 0.8600 . ?
N1B C2B 1.375(7) . ?
N1B C6B 1.353(8) . ?
C3B C2B 1.441(7) . ?
C3B C31B 1.492(7) . ?
C3B C4B 1.364(8) . ?
C2A C3A 1.425(7) . ?
O3W H3WA 0.8498 . ?
O3W H3WB 0.8502 . ?
C3A C31A 1.491(7) . ?
C3A C4A 1.376(8) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.411(9) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.409(9) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.361(9) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.330(9) . ?
C6A H6A 0.9300 . ?
C6B H6B 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
O31B Y2 O31B 116.1(2) 2_665 1_565 ?
O31B Y2 O21A 83.86(15) 2_665 . ?
O31B Y2 O21A 133.69(13) 1_565 . ?
O31B Y2 O21A 133.70(13) 2_665 2_655 ?
O31B Y2 O21A 83.86(15) 1_565 2_655 ?
O31B Y2 O31A 73.13(15) 1_565 . ?
O31B Y2 O31A 151.20(14) 1_565 2_655 ?
O31B Y2 O31A 151.20(14) 2_665 . ?
O31B Y2 O31A 73.13(15) 2_665 2_655 ?
O31B Y2 O21B 72.20(15) 1_565 2_665 ?
O31B Y2 O21B 72.44(14) 2_665 2_665 ?
O31B Y2 O21B 72.20(15) 2_665 1_565 ?
O31B Y2 O21B 72.44(14) 1_565 1_565 ?
O21A Y2 O21A 113.1(2) 2_655 . ?
O31A Y2 O21A 72.27(14) 2_655 . ?
O31A Y2 O21A 72.19(13) 2_655 2_655 ?
O31A Y2 O21A 72.19(13) . . ?
O31A Y2 O21A 72.26(14) . 2_655 ?
O31A Y2 O31A 112.8(2) . 2_655 ?
O31A Y2 O21B 86.04(14) 2_655 1_565 ?
O31A Y2 O21B 134.76(13) . 1_565 ?
O31A Y2 O21B 134.76(13) 2_655 2_665 ?
O31A Y2 O21B 86.04(14) . 2_665 ?
O21B Y2 O21A 75.70(15) 2_665 . ?
O21B Y2 O21A 75.70(15) 1_565 2_655 ?
O21B Y2 O21A 151.60(13) 1_565 . ?
O21B Y2 O21A 151.60(13) 2_665 2_655 ?
O21B Y2 O21B 110.0(2) 2_665 1_565 ?
O2W Y1 O2W 71.28(19) . 2 ?
O2W Y1 H1WA 121.1 2 . ?
O2W Y1 H1WA 139.9 . . ?
O32B Y1 O2W 142.52(15) . . ?
O32B Y1 O2W 71.64(14) . 2 ?
O32B Y1 O2W 142.52(14) 2 2 ?
O32B Y1 O2W 71.64(14) 2 . ?
O32B Y1 O32B 145.8(2) . 2 ?
O32B Y1 O1W 79.88(14) . . ?
O32B Y1 O1W 72.72(15) . 2 ?
O32B Y1 O1W 72.72(15) 2 . ?
O32B Y1 O1W 79.89(14) 2 2 ?
O32B Y1 H1WA 91.3 2 . ?
O32B Y1 H1WA 60.8 . . ?
O32A Y1 O2W 72.78(15) 2 2 ?
O32A Y1 O2W 78.33(14) 2 . ?
O32A Y1 O2W 72.79(15) . . ?
O32A Y1 O2W 78.34(14) . 2 ?
O32A Y1 O32B 94.54(15) . . ?
O32A Y1 O32B 94.54(15) 2 2 ?
O32A Y1 O32B 95.81(14) 2 . ?
O32A Y1 O32B 95.81(14) . 2 ?
O32A Y1 O32A 144.3(2) . 2 ?
O32A Y1 O1W 144.06(16) 2 . ?
O32A Y1 O1W 144.06(16) . 2 ?
O32A Y1 O1W 71.49(16) . . ?
O32A Y1 O1W 71.49(16) 2 2 ?
O32A Y1 H1WA 73.3 . . ?
O32A Y1 H1WA 140.5 2 . ?
O1W Y1 O2W 136.27(14) 2 . ?
O1W Y1 O2W 125.61(14) 2 2 ?
O1W Y1 O2W 125.61(14) . . ?
O1W Y1 O2W 136.27(14) . 2 ?
O1W Y1 O1W 73.2(2) . 2 ?
O1W Y1 H1WA 71.2 2 . ?
O1W Y1 H1WA 19.2 . . ?
O1C Cl1C O2C 106.4(4) . . ?
O3C Cl1C O1C 109.5(4) . . ?
O3C Cl1C O2C 110.2(4) . . ?
O4C Cl1C O1C 109.4(4) . . ?
O4C Cl1C O2C 111.9(5) . . ?
O4C Cl1C O3C 109.4(5) . . ?
Y1 O2W H2WA 109.5 . . ?
Y1 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 104.4 . . ?
C31B O31B Y2 138.5(4) . 1_545 ?
C31B O32B Y1 137.7(4) . . ?
C2A O21A Y2 124.8(3) . . ?
C31A O31A Y2 138.8(3) . . ?
C31A O32A Y1 139.4(4) . . ?
C2B O21B Y2 126.6(3) . 1_545 ?
Y1 O1W H1WA 89.9 . . ?
Y1 O1W H1WB 123.2 . . ?
H1WA O1W H1WB 104.6 . . ?
C2A N1A H1A 117.2 . . ?
C6A N1A H1A 117.2 . . ?
C6A N1A C2A 125.5(5) . . ?
C2B N1B H1B 118.0 . . ?
C6B N1B H1B 118.0 . . ?
C6B N1B C2B 124.0(5) . . ?
C2B C3B C31B 119.5(5) . . ?
C4B C3B C2B 119.6(5) . . ?
C4B C3B C31B 120.8(5) . . ?
O21A C2A N1A 118.0(5) . . ?
O21A C2A C3A 126.9(5) . . ?
N1A C2A C3A 115.1(5) . . ?
H3WA O3W H3WB 104.5 . . ?
O21B C2B N1B 118.0(5) . . ?
O21B C2B C3B 126.7(5) . . ?
N1B C2B C3B 115.3(5) . . ?
C2A C3A C31A 120.4(5) . . ?
C4A C3A C2A 120.0(5) . . ?
C4A C3A C31A 119.6(5) . . ?
O31B C31B O32B 122.8(5) . . ?
O31B C31B C3B 119.7(5) . . ?
O32B C31B C3B 117.5(5) . . ?
O31A C31A O32A 123.4(5) . . ?
O31A C31A C3A 118.5(5) . . ?
O32A C31A C3A 118.1(5) . . ?
C3B C4B H4B 119.4 . . ?
C3B C4B C5B 121.3(6) . . ?
C5B C4B H4B 119.4 . . ?
C3A C4A H4A 119.3 . . ?
C3A C4A C5A 121.4(6) . . ?
C5A C4A H4A 119.3 . . ?
C4A C5A H5A 121.1 . . ?
C6A C5A C4A 117.9(6) . . ?
C6A C5A H5A 121.1 . . ?
C4B C5B H5B 120.7 . . ?
C6B C5B C4B 118.6(6) . . ?
C6B C5B H5B 120.7 . . ?
N1A C6A C5A 120.0(6) . . ?
N1A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
N1B C6B H6B 119.4 . . ?
C5B C6B N1B 121.1(6) . . ?
C5B C6B H6B 119.4 . . ?

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
Y2 O31B C31B O32B -175.1(4) 1_545 . . . ?
Y2 O31B C31B C3B 5.1(9) 1_545 . . . ?
Y2 O21A C2A N1A -138.1(4) . . . . ?
Y2 O21A C2A C3A 42.2(8) . . . . ?
Y2 O31A C31A O32A -176.0(4) . . . . ?
Y2 O31A C31A C3A 5.7(9) . . . . ?
Y2 O21B C2B N1B -140.4(4) 1_545 . . . ?
Y2 O21B C2B C3B 41.0(8) 1_545 . . . ?
Y1 O32B C31B O31B 8.5(9) . . . . ?
Y1 O32B C31B C3B -171.7(4) . . . . ?
Y1 O32A C31A O31A 4.0(10) . . . . ?
Y1 O32A C31A C3A -177.7(4) . . . . ?
O21A C2A C3A C31A 1.3(9) . . . . ?
O21A C2A C3A C4A -177.5(6) . . . . ?
N1A C2A C3A C31A -178.3(5) . . . . ?
N1A C2A C3A C4A 2.9(8) . . . . ?
C3B C4B C5B C6B -1.9(10) . . . . ?
C2A N1A C6A C5A 1.6(10) . . . . ?
C2A C3A C31A O31A -26.7(8) . . . . ?
C2A C3A C31A O32A 154.9(5) . . . . ?
C2A C3A C4A C5A 1.2(10) . . . . ?
C2B N1B C6B C5B 2.5(10) . . . . ?
C2B C3B C31B O31B -24.4(8) . . . . ?
C2B C3B C31B O32B 155.8(5) . . . . ?
C2B C3B C4B C5B -0.5(9) . . . . ?
C3A C4A C5A C6A -4.1(11) . . . . ?
C31B C3B C2B O21B 0.5(9) . . . . ?
C31B C3B C2B N1B -178.2(5) . . . . ?
C31B C3B C4B C5B -178.6(6) . . . . ?
C31A C3A C4A C5A -177.6(6) . . . . ?
C4B C3B C2B O21B -177.6(6) . . . . ?
C4B C3B C2B N1B 3.7(8) . . . . ?
C4B C3B C31B O31B 153.8(6) . . . . ?
C4B C3B C31B O32B -26.1(8) . . . . ?
C4B C5B C6B N1B 1.1(10) . . . . ?
C4A C3A C31A O31A 152.1(6) . . . . ?
C4A C3A C31A O32A -26.3(8) . . . . ?
C4A C5A C6A N1A 2.8(11) . . . . ?
C6A N1A C2A O21A 175.9(6) . . . . ?
C6A N1A C2A C3A -4.4(9) . . . . ?
C6B N1B C2B O21B 176.5(6) . . . . ?
C6B N1B C2B C3B -4.7(9) . . . . ?

_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_Compound-6Dy
_database_code_depnum_ccdc_archive 'CCDC 2456149'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2025-06-03 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2025-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
"Poly{[bis(mu3-2-oxo-1H-pyridine-3-carboxylato-kO,kO':kO'')diaquadidysprosium(III)](perchlorate) hydrate}"
_chemical_formula_moiety         'C12 H12 Dy N2 O8, Cl O4, H2 O'
_chemical_formula_sum            'C12 H14 Cl Dy N2 O13'
_chemical_formula_weight         592.20
_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.8783(3)
_cell_length_b                   6.4121(2)
_cell_length_c                   28.4029(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.6940(10)
_cell_angle_gamma                90
_cell_volume                     1790.18(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.370
_cell_measurement_theta_min      2.260
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    4.399
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0528 before and 0.0418 after correction.
The Ratio of minimum to maximum transmission is 0.8709.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2970
_reflns_number_total             3664
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.495
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.221
_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)+22.1986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1A-H3WA
 -2 with sigma of 0.02
 H1WB_$1-H3WA
 -2 with sigma of 0.02
3.a Free rotating group:
 O3W(H3WA,H3WB)
3.b Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
3.c Aromatic/amide H refined with riding coordinates:
 N1B(H1B), N1A(H1A), C4A(H4A), C4B(H4B), C5A(H5A), C6B(H6B), C5B(H5B), C6A(H6A)
;
_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
Dy2 Dy 0.750000 1.17196(6) 0.750000 0.01055(10) Uani 1 2 d S T P . .
Dy1 Dy 0.250000 0.67964(6) 0.750000 0.01039(10) Uani 1 2 d S T P . .
Cl1C Cl 0.30097(16) 0.3563(3) 0.56374(5) 0.0241(3) Uani 1 1 d . . . . .
O32A O 0.3891(4) 0.7824(7) 0.69405(14) 0.0187(9) Uani 1 1 d . . . . .
O31B O 0.0765(4) 0.5734(7) 0.69544(14) 0.0192(9) Uani 1 1 d . . . . .
O2W O 0.3298(4) 0.3636(7) 0.71071(14) 0.0179(9) Uani 1 1 d . . . . .
H2WA H 0.411654 0.332611 0.722881 0.027 Uiso 1 1 d R U . . .
H2WB H 0.338706 0.391663 0.681211 0.027 Uiso 1 1 d R U . . .
O21A O 0.7893(4) 0.9620(7) 0.68503(14) 0.0185(9) Uani 1 1 d . . . . .
O31A O 0.5520(4) 0.9817(7) 0.72946(15) 0.0198(9) Uani 1 1 d . . . . .
O1W O 0.3553(4) 0.9883(7) 0.79013(14) 0.0198(9) Uani 1 1 d . . . . .
H1WA H 0.299759 1.105329 0.785997 0.030 Uiso 1 1 d R U . . .
H1WB H 0.432779 1.032529 0.776787 0.030 Uiso 1 1 d R U . . .
O32B O -0.0658(4) 0.3687(7) 0.72988(14) 0.0187(9) Uani 1 1 d . . . . .
O21B O -0.3257(4) 0.3767(7) 0.68385(14) 0.0174(8) Uani 1 1 d . . . . .
O1C O 0.4132(5) 0.3594(9) 0.53514(16) 0.0307(11) Uani 1 1 d . . . . .
O2C O 0.3580(6) 0.3401(10) 0.61267(16) 0.0417(14) Uani 1 1 d . . . . .
N1B N -0.3308(5) 0.3985(8) 0.60424(17) 0.0182(10) Uani 1 1 d . . . . .
H1B H -0.419525 0.381556 0.602641 0.022 Uiso 1 1 calc R U . . .
O3C O 0.2247(5) 0.5455(9) 0.55673(19) 0.0394(13) Uani 1 1 d . . . . .
O3W O 1.0384(5) 0.9496(9) 0.60951(18) 0.0335(12) Uani 1 1 d G . . . .
H3WA H 1.086073 0.947739 0.636994 0.050 Uiso 1 1 d DG U . . .
H3WB H 1.089638 1.015157 0.591164 0.050 Uiso 1 1 d G U . . .
N1A N 0.7578(5) 0.9230(8) 0.60567(17) 0.0183(11) Uani 1 1 d . . . . .
H1A H 0.846146 0.938480 0.605020 0.022 Uiso 1 1 calc DR U . . .
C31A C 0.4993(6) 0.8832(9) 0.6939(2) 0.0153(11) Uani 1 1 d . . . . .
C31B C -0.0313(6) 0.4655(10) 0.6949(2) 0.0161(12) Uani 1 1 d . . . . .
O4C O 0.2166(6) 0.1805(10) 0.5509(2) 0.0491(16) Uani 1 1 d . . . . .
C4A C 0.4869(6) 0.8599(9) 0.6062(2) 0.0174(12) Uani 1 1 d . . . . .
H4A H 0.392060 0.834892 0.606071 0.021 Uiso 1 1 calc R U . . .
C3B C -0.1184(6) 0.4509(9) 0.6487(2) 0.0150(11) Uani 1 1 d . . . . .
C3A C 0.5646(6) 0.8878(9) 0.6487(2) 0.0150(11) Uani 1 1 d . . . . .
C2A C 0.7071(6) 0.9273(9) 0.6489(2) 0.0156(12) Uani 1 1 d . . . . .
C2B C -0.2604(6) 0.4060(9) 0.6485(2) 0.0166(12) Uani 1 1 d . . . . .
C4B C -0.0606(6) 0.4727(10) 0.6071(2) 0.0204(13) Uani 1 1 d . . . . .
H4B H 0.033589 0.504401 0.608040 0.024 Uiso 1 1 calc R U . . .
C5A C 0.5452(7) 0.8677(10) 0.5629(2) 0.0207(13) Uani 1 1 d . . . . .
H5A H 0.490409 0.852954 0.533636 0.025 Uiso 1 1 calc R U . . .
C6B C -0.2738(7) 0.4154(10) 0.5628(2) 0.0208(13) Uani 1 1 d . . . . .
H6B H -0.329046 0.403611 0.533590 0.025 Uiso 1 1 calc R U . . .
C5B C -0.1373(7) 0.4493(10) 0.5631(2) 0.0229(13) Uani 1 1 d . . . . .
H5B H -0.095519 0.456735 0.534479 0.027 Uiso 1 1 calc R U . . .
C6A C 0.6811(6) 0.8967(10) 0.5640(2) 0.0193(12) Uani 1 1 d . . . . .
H6A H 0.722915 0.898612 0.535341 0.023 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
Dy2 O21A 2.348(4) 2_656 ?
Dy2 O21A 2.348(4) . ?
Dy2 O31A 2.330(4) 2_656 ?
Dy2 O31A 2.330(4) . ?
Dy2 O32B 2.331(4) 1_665 ?
Dy2 O32B 2.331(4) 2_566 ?
Dy2 O21B 2.352(4) 2_566 ?
Dy2 O21B 2.352(4) 1_665 ?
Dy1 O32A 2.298(4) . ?
Dy1 O32A 2.298(4) 2_556 ?
Dy1 O31B 2.297(4) 2_556 ?
Dy1 O31B 2.297(4) . ?
Dy1 O2W 2.480(4) . ?
Dy1 O2W 2.480(4) 2_556 ?
Dy1 O1W 2.462(4) 2_556 ?
Dy1 O1W 2.462(4) . ?
Cl1C O1C 1.438(5) . ?
Cl1C O2C 1.451(5) . ?
Cl1C O3C 1.432(6) . ?
Cl1C O4C 1.428(6) . ?
O32A C31A 1.266(7) . ?
O31B C31B 1.268(7) . ?
O2W H2WA 0.8704 . ?
O2W H2WB 0.8700 . ?
O21A C2A 1.263(7) . ?
O31A C31A 1.260(7) . ?
O1W H1WA 0.9302 . ?
O1W H1WB 0.9310 . ?
O32B C31B 1.247(7) . ?
O21B C2B 1.259(7) . ?
N1B H1B 0.8800 . ?
N1B C2B 1.376(7) . ?
N1B C6B 1.358(8) . ?
O3W H3WA 0.8709 . ?
O3W H3WB 0.8697 . ?
N1A H1A 0.8800 . ?
N1A C2A 1.373(7) . ?
N1A C6A 1.350(8) . ?
C31A C3A 1.491(8) . ?
C31B C3B 1.499(7) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.377(8) . ?
C4A C5A 1.411(8) . ?
C3B C2B 1.432(8) . ?
C3B C4B 1.370(8) . ?
C3A C2A 1.429(8) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.403(8) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.353(9) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.365(9) . ?
C5B H5B 0.9500 . ?
C6A H6A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21A Dy2 O21A 110.0(2) . 2_656 ?
O21A Dy2 O21B 75.91(15) 2_656 2_566 ?
O21A Dy2 O21B 75.91(14) . 1_665 ?
O21A Dy2 O21B 152.09(14) . 2_566 ?
O21A Dy2 O21B 152.09(14) 2_656 1_665 ?
O31A Dy2 O21A 72.73(14) 2_656 2_656 ?
O31A Dy2 O21A 72.72(14) . . ?
O31A Dy2 O21A 72.32(15) 2_656 . ?
O31A Dy2 O21A 72.33(15) . 2_656 ?
O31A Dy2 O31A 116.8(2) 2_656 . ?
O31A Dy2 O32B 151.42(14) . 1_665 ?
O31A Dy2 O32B 71.85(15) . 2_566 ?
O31A Dy2 O32B 151.43(14) 2_656 2_566 ?
O31A Dy2 O32B 71.85(15) 2_656 1_665 ?
O31A Dy2 O21B 84.25(15) . 1_665 ?
O31A Dy2 O21B 133.21(14) 2_656 1_665 ?
O31A Dy2 O21B 133.21(14) . 2_566 ?
O31A Dy2 O21B 84.25(15) 2_656 2_566 ?
O32B Dy2 O21A 85.62(15) 1_665 . ?
O32B Dy2 O21A 134.19(14) 2_566 . ?
O32B Dy2 O21A 134.19(14) 1_665 2_656 ?
O32B Dy2 O21A 85.62(15) 2_566 2_656 ?
O32B Dy2 O32B 114.5(2) 1_665 2_566 ?
O32B Dy2 O21B 72.53(14) 1_665 2_566 ?
O32B Dy2 O21B 72.31(14) 2_566 2_566 ?
O32B Dy2 O21B 72.31(14) 1_665 1_665 ?
O32B Dy2 O21B 72.53(14) 2_566 1_665 ?
O21B Dy2 O21B 112.1(2) 2_566 1_665 ?
O32A Dy1 O32A 146.7(2) . 2_556 ?
O32A Dy1 O2W 71.61(15) . . ?
O32A Dy1 O2W 141.63(15) 2_556 . ?
O32A Dy1 O2W 71.61(15) 2_556 2_556 ?
O32A Dy1 O2W 141.64(14) . 2_556 ?
O32A Dy1 O1W 80.53(14) . . ?
O32A Dy1 O1W 80.53(14) 2_556 2_556 ?
O32A Dy1 O1W 72.76(15) 2_556 . ?
O32A Dy1 O1W 72.76(15) . 2_556 ?
O31B Dy1 O32A 95.40(15) . 2_556 ?
O31B Dy1 O32A 94.35(14) . . ?
O31B Dy1 O32A 95.40(15) 2_556 . ?
O31B Dy1 O32A 94.35(14) 2_556 2_556 ?
O31B Dy1 O31B 145.5(2) 2_556 . ?
O31B Dy1 O2W 79.16(14) 2_556 . ?
O31B Dy1 O2W 79.16(14) . 2_556 ?
O31B Dy1 O2W 72.74(15) . . ?
O31B Dy1 O2W 72.74(15) 2_556 2_556 ?
O31B Dy1 O1W 143.45(15) 2_556 2_556 ?
O31B Dy1 O1W 143.45(15) . . ?
O31B Dy1 O1W 70.93(15) 2_556 . ?
O31B Dy1 O1W 70.93(15) . 2_556 ?
O2W Dy1 O2W 70.36(19) . 2_556 ?
O1W Dy1 O2W 136.61(14) 2_556 2_556 ?
O1W Dy1 O2W 136.61(14) . . ?
O1W Dy1 O2W 125.96(13) 2_556 . ?
O1W Dy1 O2W 125.96(13) . 2_556 ?
O1W Dy1 O1W 73.0(2) . 2_556 ?
O1C Cl1C O2C 107.1(3) . . ?
O3C Cl1C O1C 109.5(3) . . ?
O3C Cl1C O2C 110.1(3) . . ?
O4C Cl1C O1C 109.3(3) . . ?
O4C Cl1C O2C 110.5(4) . . ?
O4C Cl1C O3C 110.4(4) . . ?
C31A O32A Dy1 136.2(4) . . ?
C31B O31B Dy1 137.6(4) . . ?
Dy1 O2W H2WA 109.4 . . ?
Dy1 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 104.5 . . ?
C2A O21A Dy2 126.6(4) . . ?
C31A O31A Dy2 137.2(4) . . ?
Dy1 O1W H1WA 111.9 . . ?
Dy1 O1W H1WB 112.5 . . ?
H1WA O1W H1WB 101.6 . . ?
C31B O32B Dy2 138.3(4) . 1_445 ?
C2B O21B Dy2 124.9(4) . 1_445 ?
C2B N1B H1B 117.5 . . ?
C6B N1B H1B 117.5 . . ?
C6B N1B C2B 125.0(5) . . ?
H3WA O3W H3WB 104.4 . . ?
C2A N1A H1A 117.9 . . ?
C6A N1A H1A 117.9 . . ?
C6A N1A C2A 124.3(5) . . ?
O32A C31A C3A 117.3(5) . . ?
O31A C31A O32A 122.7(5) . . ?
O31A C31A C3A 120.0(5) . . ?
O31B C31B C3B 116.9(5) . . ?
O32B C31B O31B 123.9(5) . . ?
O32B C31B C3B 119.1(5) . . ?
C3A C4A H4A 119.3 . . ?
C3A C4A C5A 121.4(6) . . ?
C5A C4A H4A 119.3 . . ?
C2B C3B C31B 119.6(5) . . ?
C4B C3B C31B 119.8(5) . . ?
C4B C3B C2B 120.6(5) . . ?
C4A C3A C31A 120.0(5) . . ?
C4A C3A C2A 119.3(5) . . ?
C2A C3A C31A 120.7(5) . . ?
O21A C2A N1A 117.9(5) . . ?
O21A C2A C3A 126.0(5) . . ?
N1A C2A C3A 116.1(5) . . ?
O21B C2B N1B 118.1(5) . . ?
O21B C2B C3B 127.3(5) . . ?
N1B C2B C3B 114.6(5) . . ?
C3B C4B H4B 119.3 . . ?
C3B C4B C5B 121.5(6) . . ?
C5B C4B H4B 119.3 . . ?
C4A C5A H5A 120.9 . . ?
C6A C5A C4A 118.3(5) . . ?
C6A C5A H5A 120.9 . . ?
N1B C6B H6B 120.0 . . ?
N1B C6B C5B 120.0(5) . . ?
C5B C6B H6B 120.0 . . ?
C4B C5B H5B 121.0 . . ?
C6B C5B C4B 118.0(6) . . ?
C6B C5B H5B 121.0 . . ?
N1A C6A C5A 120.6(5) . . ?
N1A C6A H6A 119.7 . . ?
C5A C6A H6A 119.7 . . ?

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
Dy2 O21A C2A N1A 139.5(4) . . . . ?
Dy2 O21A C2A C3A -41.6(8) . . . . ?
Dy2 O31A C31A O32A 176.1(4) . . . . ?
Dy2 O31A C31A C3A -5.7(9) . . . . ?
Dy2 O32B C31B O31B 175.2(4) 1_445 . . . ?
Dy2 O32B C31B C3B -6.7(9) 1_445 . . . ?
Dy2 O21B C2B N1B 137.4(4) 1_445 . . . ?
Dy2 O21B C2B C3B -43.8(8) 1_445 . . . ?
Dy1 O32A C31A O31A -10.2(10) . . . . ?
Dy1 O32A C31A C3A 171.6(4) . . . . ?
Dy1 O31B C31B O32B -5.3(10) . . . . ?
Dy1 O31B C31B C3B 176.6(4) . . . . ?
O32A C31A C3A C4A 25.1(8) . . . . ?
O32A C31A C3A C2A -156.8(6) . . . . ?
O31B C31B C3B C2B -155.8(6) . . . . ?
O31B C31B C3B C4B 26.7(9) . . . . ?
O31A C31A C3A C4A -153.1(6) . . . . ?
O31A C31A C3A C2A 25.0(9) . . . . ?
O32B C31B C3B C2B 26.0(9) . . . . ?
O32B C31B C3B C4B -151.5(6) . . . . ?
N1B C6B C5B C4B -2.1(10) . . . . ?
C31A C3A C2A O21A -0.4(9) . . . . ?
C31A C3A C2A N1A 178.4(5) . . . . ?
C31B C3B C2B O21B 0.5(9) . . . . ?
C31B C3B C2B N1B 179.3(5) . . . . ?
C31B C3B C4B C5B 176.6(6) . . . . ?
C4A C3A C2A O21A 177.7(6) . . . . ?
C4A C3A C2A N1A -3.4(8) . . . . ?
C4A C5A C6A N1A -1.7(9) . . . . ?
C3B C4B C5B C6B 3.6(10) . . . . ?
C3A C4A C5A C6A 2.1(9) . . . . ?
C2A N1A C6A C5A -1.4(10) . . . . ?
C2B N1B C6B C5B -2.3(10) . . . . ?
C2B C3B C4B C5B -0.9(10) . . . . ?
C4B C3B C2B O21B 178.0(6) . . . . ?
C4B C3B C2B N1B -3.2(8) . . . . ?
C5A C4A C3A C31A 178.7(6) . . . . ?
C5A C4A C3A C2A 0.5(9) . . . . ?
C6B N1B C2B O21B -176.2(6) . . . . ?
C6B N1B C2B C3B 4.9(9) . . . . ?
C6A N1A C2A O21A -177.0(6) . . . . ?
C6A N1A C2A C3A 4.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Heat-sensitive,Pressure-dependent behaviour'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound-2Nd
_database_code_depnum_ccdc_archive 'CCDC 2456151'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2025-06-03 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2025-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
"Poly{[bis(mu3-2-oxo-1H-pyridine-3-carboxylato-kO,kO':kO'')diaquadineodimium(III)](perchlorate) hydrate}"
_chemical_formula_moiety         'C12 H12 N2 Nd O8, Cl O4, H2 O'
_chemical_formula_sum            'C12 H14 Cl N2 Nd O13'
_chemical_formula_weight         573.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Nd C12 O13 N2 Cl'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.9993(5)
_cell_length_b                   6.5954(4)
_cell_length_c                   28.6126(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.730(4)
_cell_angle_gamma                90
_cell_volume                     1877.56(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21002
_cell_measurement_temperature    296.15(10)
_cell_measurement_theta_max      26.5000
_cell_measurement_theta_min      2.0830
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    2.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0028
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7443
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.15(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     -9.39 350.61   0.50    5.00  77.89 -12.98  28.85    --   720
  2  ω   -107.40  15.10   0.50    5.00    --  -12.98 -59.25  20.08  245
  3  ω   -107.40  15.10   0.50    5.00    --  -12.98 -59.25 173.08  245
  4  φ   -339.92  20.08   0.50    5.00  16.10 -12.98 -59.25    --   720
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0275511000
_diffrn_orient_matrix_UB_12      0.0726100000
_diffrn_orient_matrix_UB_13      0.0145945000
_diffrn_orient_matrix_UB_21      -0.0648569000
_diffrn_orient_matrix_UB_22      -0.0423911000
_diffrn_orient_matrix_UB_23      -0.0055923000
_diffrn_orient_matrix_UB_31      0.0112324000
_diffrn_orient_matrix_UB_32      -0.0670770000
_diffrn_orient_matrix_UB_33      0.0193763000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7433
_reflns_number_total             7443
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'PROGRAM:BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-2                       '
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (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  (Sheldrick, 2015)'
_refine_diff_density_max         2.949
_refine_diff_density_min         -2.863
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         7443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0917
_refine_ls_restrained_S_all      1.151
_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)+(0.1054P)²+38.3066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2460
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.686(2)
 0.314(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O3W(H3WA,H3WB)
3.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.c Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), C4A(H4A), C6A(H6A), C6B(H6B), C4B(H4B), C5A(H5A), C5B(H5B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Nd1 Nd 0.250000 0.31301(18) 0.250000 0.0292(4) Uani 1 2 d S T P . .
Nd2 Nd 0.750000 -0.1768(2) 0.250000 0.0314(4) Uani 1 2 d S T P . .
Cl1C Cl 0.2006(4) 0.6434(8) 0.43474(15) 0.0493(11) Uani 1 1 d . . . . .
O32A O 0.3914(11) 0.2096(18) 0.1918(4) 0.043(3) Uani 1 1 d . . . . .
O31A O 0.5496(10) 0.0100(19) 0.2264(4) 0.041(3) Uani 1 1 d . . . . .
O21A O 0.7871(9) 0.0373(18) 0.1839(4) 0.039(3) Uani 1 1 d . . . . .
O1W O 0.1431(12) 0.0024(18) 0.2096(4) 0.049(3) Uani 1 1 d . . . . .
H1WA H 0.060936 -0.007191 0.215582 0.073 Uiso 1 1 d R U . . .
H1WB H 0.180440 -0.105024 0.221790 0.073 Uiso 1 1 d R U . . .
O32B O 0.4281(10) 0.4254(17) 0.3067(4) 0.043(3) Uani 1 1 d . . . . .
O21B O 0.8240(9) 0.6151(18) 0.3180(4) 0.037(2) Uani 1 1 d . . . . .
O31B O 0.5630(10) 0.624(2) 0.2724(4) 0.045(3) Uani 1 1 d . . . . .
C3A C 0.5644(14) 0.106(2) 0.1467(5) 0.030(3) Uani 1 1 d . . . . .
C2A C 0.7089(14) 0.069(2) 0.1483(5) 0.033(3) Uani 1 1 d . . . . .
N1A N 0.7575(13) 0.076(2) 0.1054(5) 0.040(3) Uani 1 1 d . . . . .
H1A H 0.842579 0.059463 0.104842 0.047 Uiso 1 1 calc R U . . .
C31A C 0.4992(14) 0.109(2) 0.1910(5) 0.033(3) Uani 1 1 d . . . . .
O2W O 0.1665(10) 0.6294(17) 0.2898(4) 0.039(2) Uani 1 1 d . . . . .
H2WA H 0.090186 0.666041 0.276010 0.058 Uiso 1 1 d R U . . .
H2WB H 0.149792 0.600075 0.317790 0.058 Uiso 1 1 d R U . . .
O1C O 0.0878(14) 0.641(3) 0.4615(6) 0.089(6) Uani 1 1 d . . . . .
C31B C 0.5304(13) 0.528(2) 0.3071(6) 0.032(3) Uani 1 1 d . . . . .
N1B N 0.8274(12) 0.601(2) 0.3966(5) 0.041(3) Uani 1 1 d . . . . .
H1B H 0.912843 0.619987 0.398535 0.049 Uiso 1 1 calc R U . . .
O4C O 0.284(2) 0.807(3) 0.4499(8) 0.114(7) Uani 1 1 d . . . . .
C4A C 0.4915(15) 0.140(2) 0.1049(6) 0.038(4) Uani 1 1 d . . . . .
H4A H 0.400177 0.167380 0.104536 0.046 Uiso 1 1 calc R U . . .
C6A C 0.6840(19) 0.107(3) 0.0636(6) 0.043(4) Uani 1 1 d . . . . .
H6A H 0.725178 0.109789 0.035868 0.052 Uiso 1 1 calc R U . . .
C3B C 0.6165(15) 0.551(2) 0.3525(5) 0.034(3) Uani 1 1 d . . . . .
C2B C 0.7599(15) 0.590(2) 0.3526(6) 0.036(4) Uani 1 1 d . . . . .
O2C O 0.149(2) 0.660(4) 0.3877(6) 0.120(8) Uani 1 1 d . . . . .
O3W O 1.0415(14) 0.048(3) 0.1080(7) 0.083(5) Uani 1 1 d G . . . .
H3WA H 1.092709 0.060745 0.133385 0.125 Uiso 1 1 d G U . . .
H3WB H 1.091511 0.076139 0.086500 0.125 Uiso 1 1 d G U . . .
C6B C 0.769(2) 0.585(3) 0.4374(6) 0.046(4) Uani 1 1 d . . . . .
H6B H 0.822175 0.595991 0.465915 0.055 Uiso 1 1 calc R U . . .
C4B C 0.5604(15) 0.531(3) 0.3937(6) 0.045(4) Uani 1 1 d . . . . .
H4B H 0.469297 0.500927 0.392860 0.054 Uiso 1 1 calc R U . . .
C5A C 0.5476(17) 0.135(3) 0.0629(6) 0.043(4) Uani 1 1 d . . . . .
H5A H 0.494323 0.150691 0.034548 0.052 Uiso 1 1 calc R U . . .
C5B C 0.6360(19) 0.553(3) 0.4373(6) 0.053(5) Uani 1 1 d . . . . .
H5B H 0.595773 0.546535 0.465214 0.063 Uiso 1 1 calc R U . . .
O3C O 0.2712(16) 0.458(3) 0.4418(7) 0.097(6) 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
Nd1 O32A 2.389(11) 2 ?
Nd1 O32A 2.390(11) . ?
Nd1 O1W 2.535(11) 2 ?
Nd1 O1W 2.535(11) . ?
Nd1 O32B 2.403(10) . ?
Nd1 O32B 2.403(10) 2 ?
Nd1 O2W 2.556(11) 2 ?
Nd1 O2W 2.556(11) . ?
Nd2 O31A 2.392(10) . ?
Nd2 O31A 2.392(10) 2_655 ?
Nd2 O21A 2.417(11) . ?
Nd2 O21A 2.417(11) 2_655 ?
Nd2 O21B 2.435(10) 1_545 ?
Nd2 O21B 2.435(10) 2_645 ?
Nd2 O31B 2.422(10) 2_645 ?
Nd2 O31B 2.422(10) 1_545 ?
Cl1C O1C 1.425(15) . ?
Cl1C O4C 1.406(19) . ?
Cl1C O2C 1.396(17) . ?
Cl1C O3C 1.42(2) . ?
O32A C31A 1.267(18) . ?
O31A C31A 1.266(19) . ?
O21A C2A 1.240(18) . ?
O1W H1WA 0.8583 . ?
O1W H1WB 0.8583 . ?
O32B C31B 1.226(17) . ?
O21B C2B 1.243(19) . ?
O31B C31B 1.250(18) . ?
C3A C2A 1.461(19) . ?
C3A C31A 1.48(2) . ?
C3A C4A 1.36(2) . ?
C2A N1A 1.364(19) . ?
N1A H1A 0.8600 . ?
N1A C6A 1.36(2) . ?
O2W H2WA 0.8577 . ?
O2W H2WB 0.8577 . ?
C31B C3B 1.49(2) . ?
N1B H1B 0.8600 . ?
N1B C2B 1.37(2) . ?
N1B C6B 1.36(2) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.38(2) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.37(2) . ?
C3B C2B 1.46(2) . ?
C3B C4B 1.36(2) . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
C6B H6B 0.9300 . ?
C6B C5B 1.35(3) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.40(2) . ?
C5A H5A 0.9300 . ?
C5B H5B 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
O32A Nd1 O32A 146.8(6) 2 . ?
O32A Nd1 O1W 72.7(4) . . ?
O32A Nd1 O1W 72.7(4) 2 2 ?
O32A Nd1 O1W 80.5(4) 2 . ?
O32A Nd1 O1W 80.5(4) . 2 ?
O32A Nd1 O32B 93.9(4) 2 . ?
O32A Nd1 O32B 96.2(4) 2 2 ?
O32A Nd1 O32B 96.2(4) . . ?
O32A Nd1 O32B 93.9(4) . 2 ?
O32A Nd1 O2W 141.8(4) 2 2 ?
O32A Nd1 O2W 71.4(4) 2 . ?
O32A Nd1 O2W 141.8(4) . . ?
O32A Nd1 O2W 71.4(4) . 2 ?
O1W Nd1 O1W 72.2(6) . 2 ?
O1W Nd1 O2W 126.7(4) 2 . ?
O1W Nd1 O2W 136.1(4) . . ?
O1W Nd1 O2W 126.7(4) . 2 ?
O1W Nd1 O2W 136.1(4) 2 2 ?
O32B Nd1 O1W 72.0(4) 2 . ?
O32B Nd1 O1W 143.8(4) . . ?
O32B Nd1 O1W 72.0(4) . 2 ?
O32B Nd1 O1W 143.8(4) 2 2 ?
O32B Nd1 O32B 144.1(6) . 2 ?
O32B Nd1 O2W 78.2(4) . 2 ?
O32B Nd1 O2W 72.6(4) 2 2 ?
O32B Nd1 O2W 72.6(4) . . ?
O32B Nd1 O2W 78.2(4) 2 . ?
O2W Nd1 O2W 70.6(5) 2 . ?
O31A Nd2 O31A 118.0(6) . 2_655 ?
O31A Nd2 O21A 70.6(3) . . ?
O31A Nd2 O21A 74.4(4) . 2_655 ?
O31A Nd2 O21A 74.4(4) 2_655 . ?
O31A Nd2 O21A 70.6(3) 2_655 2_655 ?
O31A Nd2 O21B 134.1(3) 2_655 2_645 ?
O31A Nd2 O21B 83.4(4) . 2_645 ?
O31A Nd2 O21B 83.4(4) 2_655 1_545 ?
O31A Nd2 O21B 134.1(3) . 1_545 ?
O31A Nd2 O31B 72.9(4) 2_655 2_645 ?
O31A Nd2 O31B 72.9(4) . 1_545 ?
O31A Nd2 O31B 148.4(4) 2_655 1_545 ?
O31A Nd2 O31B 148.4(4) . 2_645 ?
O21A Nd2 O21A 108.6(6) . 2_655 ?
O21A Nd2 O21B 76.3(4) . 2_645 ?
O21A Nd2 O21B 153.6(3) . 1_545 ?
O21A Nd2 O21B 76.3(4) 2_655 1_545 ?
O21A Nd2 O21B 153.6(3) 2_655 2_645 ?
O21A Nd2 O31B 134.9(3) . 1_545 ?
O21A Nd2 O31B 85.8(4) 2_655 1_545 ?
O21A Nd2 O31B 85.8(4) . 2_645 ?
O21A Nd2 O31B 134.9(3) 2_655 2_645 ?
O21B Nd2 O21B 111.4(6) 2_645 1_545 ?
O31B Nd2 O21B 74.0(4) 2_645 1_545 ?
O31B Nd2 O21B 70.4(3) 2_645 2_645 ?
O31B Nd2 O21B 74.0(4) 1_545 2_645 ?
O31B Nd2 O21B 70.4(3) 1_545 1_545 ?
O31B Nd2 O31B 114.4(6) 1_545 2_645 ?
O4C Cl1C O1C 108.6(12) . . ?
O4C Cl1C O3C 110.4(13) . . ?
O2C Cl1C O1C 106.5(12) . . ?
O2C Cl1C O4C 112.6(15) . . ?
O2C Cl1C O3C 109.7(13) . . ?
O3C Cl1C O1C 108.8(12) . . ?
C31A O32A Nd1 136.4(10) . . ?
C31A O31A Nd2 138.4(9) . . ?
C2A O21A Nd2 127.5(9) . . ?
Nd1 O1W H1WA 109.7 . . ?
Nd1 O1W H1WB 109.6 . . ?
H1WA O1W H1WB 104.1 . . ?
C31B O32B Nd1 137.6(11) . . ?
C2B O21B Nd2 125.0(9) . 1_565 ?
C31B O31B Nd2 139.0(9) . 1_565 ?
C2A C3A C31A 119.6(13) . . ?
C4A C3A C2A 119.8(13) . . ?
C4A C3A C31A 120.6(14) . . ?
O21A C2A C3A 126.4(13) . . ?
O21A C2A N1A 119.6(14) . . ?
N1A C2A C3A 114.0(13) . . ?
C2A N1A H1A 117.0 . . ?
C6A N1A C2A 126.0(15) . . ?
C6A N1A H1A 117.0 . . ?
O32A C31A C3A 118.0(14) . . ?
O31A C31A O32A 121.9(14) . . ?
O31A C31A C3A 120.1(14) . . ?
Nd1 O2W H2WA 110.0 . . ?
Nd1 O2W H2WB 109.6 . . ?
H2WA O2W H2WB 104.2 . . ?
O32B C31B O31B 123.8(15) . . ?
O32B C31B C3B 118.2(14) . . ?
O31B C31B C3B 117.9(13) . . ?
C2B N1B H1B 117.6 . . ?
C6B N1B H1B 117.6 . . ?
C6B N1B C2B 124.8(15) . . ?
C3A C4A H4A 118.8 . . ?
C3A C4A C5A 122.4(15) . . ?
C5A C4A H4A 118.8 . . ?
N1A C6A H6A 120.5 . . ?
N1A C6A C5A 118.9(15) . . ?
C5A C6A H6A 120.5 . . ?
C2B C3B C31B 120.2(14) . . ?
C4B C3B C31B 119.5(14) . . ?
C4B C3B C2B 120.3(14) . . ?
O21B C2B N1B 118.6(14) . . ?
O21B C2B C3B 127.4(14) . . ?
N1B C2B C3B 114.0(14) . . ?
H3WA O3W H3WB 104.5 . . ?
N1B C6B H6B 119.4 . . ?
C5B C6B N1B 121.2(16) . . ?
C5B C6B H6B 119.4 . . ?
C3B C4B H4B 119.0 . . ?
C3B C4B C5B 121.9(16) . . ?
C5B C4B H4B 119.0 . . ?
C4A C5A H5A 120.6 . . ?
C6A C5A C4A 118.7(16) . . ?
C6A C5A H5A 120.6 . . ?
C6B C5B C4B 117.6(16) . . ?
C6B C5B H5B 121.2 . . ?
C4B C5B H5B 121.2 . . ?

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
Nd1 O32A C31A O31A 10(2) . . . . ?
Nd1 O32A C31A C3A -171.4(10) . . . . ?
Nd1 O32B C31B O31B 7(3) . . . . ?
Nd1 O32B C31B C3B -177.5(10) . . . . ?
Nd2 O31A C31A O32A -173.0(11) . . . . ?
Nd2 O31A C31A C3A 9(2) . . . . ?
Nd2 O21A C2A C3A 43(2) . . . . ?
Nd2 O21A C2A N1A -138.8(12) . . . . ?
Nd2 O21B C2B N1B -135.3(12) 1_565 . . . ?
Nd2 O21B C2B C3B 44(2) 1_565 . . . ?
Nd2 O31B C31B O32B -174.1(12) 1_565 . . . ?
Nd2 O31B C31B C3B 10(2) 1_565 . . . ?
O21A C2A N1A C6A 179.3(15) . . . . ?
O32B C31B C3B C2B 153.3(15) . . . . ?
O32B C31B C3B C4B -25(2) . . . . ?
O31B C31B C3B C2B -31(2) . . . . ?
O31B C31B C3B C4B 150.5(17) . . . . ?
C3A C2A N1A C6A -2(2) . . . . ?
C3A C4A C5A C6A -4(3) . . . . ?
C2A C3A C31A O32A 154.8(14) . . . . ?
C2A C3A C31A O31A -27(2) . . . . ?
C2A C3A C4A C5A 2(3) . . . . ?
C2A N1A C6A C5A 0(3) . . . . ?
N1A C6A C5A C4A 3(3) . . . . ?
C31A C3A C2A O21A 1(2) . . . . ?
C31A C3A C2A N1A -177.9(14) . . . . ?
C31A C3A C4A C5A -179.2(16) . . . . ?
C31B C3B C2B O21B 3(2) . . . . ?
C31B C3B C2B N1B -178.2(14) . . . . ?
C31B C3B C4B C5B -179.1(17) . . . . ?
N1B C6B C5B C4B 2(3) . . . . ?
C4A C3A C2A O21A 179.5(16) . . . . ?
C4A C3A C2A N1A 1(2) . . . . ?
C4A C3A C31A O32A -24(2) . . . . ?
C4A C3A C31A O31A 154.3(15) . . . . ?
C3B C4B C5B C6B -4(3) . . . . ?
C2B N1B C6B C5B 1(3) . . . . ?
C2B C3B C4B C5B 2(3) . . . . ?
C6B N1B C2B O21B 177.1(15) . . . . ?
C6B N1B C2B C3B -2(2) . . . . ?
C4B C3B C2B O21B -178.5(17) . . . . ?
C4B C3B C2B N1B 0(2) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.716
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.686(2) 27758 18062 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.314(2) 27728 18062 nmt -0.9989 0.0019 0.0014 -0.0043 0.9957 -0.0155 -0.0079
-0.2993 -0.9985

_twin_special_details            
;
Component 2 rotated by 179.8306° 
around [0.00 0.99 -0.15] (reciprocal) or [-0.00 1.00 -0.01] (direct)
;
_vrf_PLAT342_Compound-2Nd        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.022 Ang.  
RESPONSE: the low C-C bond precision is due to the twinned nature of the
crystal
;
_chemical_properties_physical    'Heat-sensitive,Pressure-dependent behaviour'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound-3Eu
_database_code_depnum_ccdc_archive 'CCDC 2456150'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2025-06-03 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2025-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
"Poly{[bis(mu3-2-oxo-1H-pyridine-3-carboxylato-kO,kO':kO'')diaquadieuropium(III)](perchlorate) hydrate}"
_chemical_formula_moiety         'C12 H12 Eu N2 O8, Cl O4, H2 O'
_chemical_formula_sum            'C12 H14 Cl Eu N2 O13'
_chemical_formula_weight         581.66
_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'
Eu Eu -0.1578 3.6682 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.9435(2)
_cell_length_b                   6.4668(2)
_cell_length_c                   28.4817(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.7030(10)
_cell_angle_gamma                90
_cell_volume                     1822.38(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.427
_cell_measurement_theta_min      2.829
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    3.663
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0671 before and 0.0447 after correction.
The Ratio of minimum to maximum transmission is 0.8471.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25859
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.476
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3072
_reflns_number_total             3750
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.184
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3750
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.196
_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)+11.9889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0646
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O3W(H3WA,H3WB)
2.b Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
2.c Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), C4B(H4B), C6A(H6A), C4A(H4A), C5B(H5B), C5A(H5A), C6B(H6B)
;
_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
Eu2 Eu 0.750000 0.82665(5) 0.250000 0.01247(8) Uani 1 2 d S T P . .
Eu1 Eu 0.250000 0.31790(5) 0.250000 0.01213(8) Uani 1 2 d S T P . .
Cl1C Cl 0.19789(11) 0.6434(2) 0.43542(4) 0.0241(2) Uani 1 1 d . . . . .
O2W O 0.1685(3) 0.6357(5) 0.28937(11) 0.0177(6) Uani 1 1 d . . . . .
H2WA H 0.085009 0.660971 0.278539 0.027 Uiso 1 1 d R U . . .
H2WB H 0.164811 0.611043 0.319319 0.027 Uiso 1 1 d R U . . .
O32A O 0.4242(3) 0.4261(5) 0.30580(11) 0.0210(7) Uani 1 1 d . . . . .
O21B O 0.7887(3) 0.0392(5) 0.18414(11) 0.0191(7) Uani 1 1 d . . . . .
O1W O 0.1441(3) 0.0061(5) 0.20980(11) 0.0222(7) Uani 1 1 d . . . . .
H1WA H 0.070327 -0.028414 0.222813 0.033 Uiso 1 1 d R U . . .
H1WB H 0.197636 -0.102152 0.215072 0.033 Uiso 1 1 d R U . . .
O32B O 0.3896(3) 0.2146(5) 0.19272(11) 0.0197(7) Uani 1 1 d . . . . .
O31B O 0.5509(3) 0.0157(5) 0.22770(10) 0.0195(7) Uani 1 1 d . . . . .
O31A O 0.5637(3) 0.6313(5) 0.27109(11) 0.0199(7) Uani 1 1 d . . . . .
O21A O 0.8245(3) 0.6182(5) 0.31684(11) 0.0190(7) Uani 1 1 d . . . . .
O2C O 0.1394(4) 0.6602(8) 0.38693(13) 0.0456(11) Uani 1 1 d . . . . .
N1A N 0.8303(4) 0.6002(6) 0.39653(13) 0.0184(8) Uani 1 1 d . . . . .
H1A H 0.918353 0.618044 0.398019 0.022 Uiso 1 1 calc R U . . .
O1C O 0.0873(3) 0.6405(6) 0.46466(13) 0.0318(8) Uani 1 1 d . . . . .
O3C O 0.2739(4) 0.4562(7) 0.44196(15) 0.0416(10) Uani 1 1 d . . . . .
O3W O 1.0372(4) 0.0485(7) 0.10923(14) 0.0365(9) Uani 1 1 d G . . . .
H3WA H 1.092301 -0.021550 0.093453 0.055 Uiso 1 1 d G U . . .
H3WB H 1.077643 0.054840 0.137724 0.055 Uiso 1 1 d G U . . .
N1B N 0.7573(4) 0.0770(6) 0.10490(14) 0.0199(8) Uani 1 1 d . . . . .
H1B H 0.845076 0.062344 0.104269 0.024 Uiso 1 1 calc R U . . .
C31B C 0.4982(4) 0.1147(7) 0.19247(15) 0.0165(9) Uani 1 1 d . . . . .
O4C O 0.2816(4) 0.8180(8) 0.44796(16) 0.0516(12) Uani 1 1 d . . . . .
C3A C 0.6180(4) 0.5484(7) 0.35215(15) 0.0163(9) Uani 1 1 d . . . . .
C31A C 0.5303(4) 0.5323(7) 0.30625(15) 0.0168(9) Uani 1 1 d . . . . .
C4B C 0.4874(5) 0.1400(7) 0.10520(16) 0.0195(9) Uani 1 1 d . . . . .
H4B H 0.393285 0.165765 0.105101 0.023 Uiso 1 1 calc R U . . .
C2B C 0.7063(4) 0.0721(7) 0.14814(15) 0.0165(9) Uani 1 1 d . . . . .
C3B C 0.5644(4) 0.1112(7) 0.14753(15) 0.0163(9) Uani 1 1 d . . . . .
C2A C 0.7599(4) 0.5912(7) 0.35224(15) 0.0171(9) Uani 1 1 d . . . . .
C6A C 0.7743(5) 0.5836(7) 0.43786(16) 0.0212(10) Uani 1 1 d . . . . .
H6A H 0.829495 0.595577 0.466935 0.025 Uiso 1 1 calc R U . . .
C4A C 0.5616(5) 0.5274(7) 0.39375(16) 0.0205(9) Uani 1 1 d . . . . .
H4A H 0.467974 0.496891 0.393007 0.025 Uiso 1 1 calc R U . . .
C5B C 0.5449(5) 0.1321(8) 0.06195(16) 0.0221(10) Uani 1 1 d . . . . .
H5B H 0.490545 0.146768 0.032768 0.026 Uiso 1 1 calc R U . . .
C5A C 0.6388(5) 0.5498(8) 0.43776(16) 0.0243(10) Uani 1 1 d . . . . .
H5A H 0.597734 0.541588 0.466431 0.029 Uiso 1 1 calc R U . . .
C6B C 0.6806(5) 0.1029(8) 0.06337(16) 0.0222(10) Uani 1 1 d . . . . .
H6B H 0.722226 0.100552 0.034763 0.027 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
Eu2 O21B 2.387(3) 1_565 ?
Eu2 O21B 2.387(3) 2_665 ?
Eu2 O31B 2.360(3) 2_665 ?
Eu2 O31B 2.360(3) 1_565 ?
Eu2 O31A 2.369(3) 2_655 ?
Eu2 O31A 2.369(3) . ?
Eu2 O21A 2.390(3) 2_655 ?
Eu2 O21A 2.390(3) . ?
Eu1 O2W 2.514(3) . ?
Eu1 O2W 2.514(3) 2 ?
Eu1 O32A 2.338(3) . ?
Eu1 O32A 2.338(3) 2 ?
Eu1 O1W 2.499(3) . ?
Eu1 O1W 2.499(3) 2 ?
Eu1 O32B 2.342(3) 2 ?
Eu1 O32B 2.342(3) . ?
Cl1C O2C 1.448(4) . ?
Cl1C O1C 1.444(3) . ?
Cl1C O3C 1.429(4) . ?
Cl1C O4C 1.427(4) . ?
O2W H2WA 0.8718 . ?
O2W H2WB 0.8722 . ?
O32A C31A 1.258(5) . ?
O21B C2B 1.265(5) . ?
O1W H1WA 0.8829 . ?
O1W H1WB 0.8830 . ?
O32B C31B 1.259(5) . ?
O31B C31B 1.260(5) . ?
O31A C31A 1.260(5) . ?
O21A C2A 1.261(5) . ?
N1A H1A 0.8800 . ?
N1A C2A 1.382(5) . ?
N1A C6A 1.355(6) . ?
O3W H3WA 0.8698 . ?
O3W H3WB 0.8701 . ?
N1B H1B 0.8800 . ?
N1B C2B 1.378(5) . ?
N1B C6B 1.352(6) . ?
C31B C3B 1.496(6) . ?
C3A C31A 1.501(6) . ?
C3A C2A 1.438(6) . ?
C3A C4A 1.367(6) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.375(6) . ?
C4B C5B 1.409(6) . ?
C2B C3B 1.432(6) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.365(7) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.411(6) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.360(7) . ?
C5A H5A 0.9500 . ?
C6B H6B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21B Eu2 O21B 109.68(16) 2_665 1_565 ?
O21B Eu2 O21A 152.80(10) 1_565 . ?
O21B Eu2 O21A 152.80(10) 2_665 2_655 ?
O21B Eu2 O21A 76.13(11) 2_665 . ?
O21B Eu2 O21A 76.13(11) 1_565 2_655 ?
O31B Eu2 O21B 73.56(11) 2_665 1_565 ?
O31B Eu2 O21B 73.56(11) 1_565 2_665 ?
O31B Eu2 O21B 71.73(10) 2_665 2_665 ?
O31B Eu2 O21B 71.73(10) 1_565 1_565 ?
O31B Eu2 O31B 117.61(16) 2_665 1_565 ?
O31B Eu2 O31A 149.83(10) 1_565 2_655 ?
O31B Eu2 O31A 71.82(11) 1_565 . ?
O31B Eu2 O31A 149.83(10) 2_665 . ?
O31B Eu2 O31A 71.82(11) 2_665 2_655 ?
O31B Eu2 O21A 83.81(11) 1_565 2_655 ?
O31B Eu2 O21A 133.81(10) 2_665 2_655 ?
O31B Eu2 O21A 83.81(11) 2_665 . ?
O31B Eu2 O21A 133.81(10) 1_565 . ?
O31A Eu2 O21B 134.22(10) 2_655 2_665 ?
O31A Eu2 O21B 134.22(10) . 1_565 ?
O31A Eu2 O21B 85.23(11) . 2_665 ?
O31A Eu2 O21B 85.23(11) 2_655 1_565 ?
O31A Eu2 O31A 115.53(16) 2_655 . ?
O31A Eu2 O21A 71.67(10) 2_655 2_655 ?
O31A Eu2 O21A 73.30(11) 2_655 . ?
O31A Eu2 O21A 71.67(10) . . ?
O31A Eu2 O21A 73.30(11) . 2_655 ?
O21A Eu2 O21A 111.31(16) . 2_655 ?
O2W Eu1 O2W 70.30(14) 2 . ?
O32A Eu1 O2W 78.97(10) . 2 ?
O32A Eu1 O2W 78.98(10) 2 . ?
O32A Eu1 O2W 72.66(11) 2 2 ?
O32A Eu1 O2W 72.66(11) . . ?
O32A Eu1 O32A 145.18(17) . 2 ?
O32A Eu1 O1W 71.35(11) . 2 ?
O32A Eu1 O1W 143.38(11) . . ?
O32A Eu1 O1W 143.38(11) 2 2 ?
O32A Eu1 O1W 71.35(11) 2 . ?
O32A Eu1 O32B 96.23(11) . . ?
O32A Eu1 O32B 93.56(11) . 2 ?
O32A Eu1 O32B 93.56(11) 2 . ?
O32A Eu1 O32B 96.23(11) 2 2 ?
O1W Eu1 O2W 126.53(10) . 2 ?
O1W Eu1 O2W 136.41(10) . . ?
O1W Eu1 O2W 126.53(10) 2 . ?
O1W Eu1 O2W 136.41(10) 2 2 ?
O1W Eu1 O1W 72.42(15) 2 . ?
O32B Eu1 O2W 141.59(11) . . ?
O32B Eu1 O2W 71.50(11) 2 . ?
O32B Eu1 O2W 141.59(11) 2 2 ?
O32B Eu1 O2W 71.50(11) . 2 ?
O32B Eu1 O1W 72.71(11) . . ?
O32B Eu1 O1W 72.71(11) 2 2 ?
O32B Eu1 O1W 80.63(11) 2 . ?
O32B Eu1 O1W 80.63(11) . 2 ?
O32B Eu1 O32B 146.87(16) . 2 ?
O1C Cl1C O2C 107.1(2) . . ?
O3C Cl1C O2C 110.2(3) . . ?
O3C Cl1C O1C 109.7(2) . . ?
O4C Cl1C O2C 110.4(3) . . ?
O4C Cl1C O1C 108.9(3) . . ?
O4C Cl1C O3C 110.5(3) . . ?
Eu1 O2W H2WA 109.5 . . ?
Eu1 O2W H2WB 109.5 . . ?
H2WA O2W H2WB 104.4 . . ?
C31A O32A Eu1 137.2(3) . . ?
C2B O21B Eu2 126.3(3) . 1_545 ?
Eu1 O1W H1WA 110.0 . . ?
Eu1 O1W H1WB 110.0 . . ?
H1WA O1W H1WB 103.9 . . ?
C31B O32B Eu1 135.9(3) . . ?
C31B O31B Eu2 138.5(3) . 1_545 ?
C31A O31A Eu2 138.3(3) . . ?
C2A O21A Eu2 125.0(3) . . ?
C2A N1A H1A 117.4 . . ?
C6A N1A H1A 117.4 . . ?
C6A N1A C2A 125.1(4) . . ?
H3WA O3W H3WB 104.5 . . ?
C2B N1B H1B 118.0 . . ?
C6B N1B H1B 118.0 . . ?
C6B N1B C2B 124.0(4) . . ?
O32B C31B O31B 123.0(4) . . ?
O32B C31B C3B 117.6(4) . . ?
O31B C31B C3B 119.4(4) . . ?
C2A C3A C31A 120.0(4) . . ?
C4A C3A C31A 119.7(4) . . ?
C4A C3A C2A 120.3(4) . . ?
O32A C31A O31A 123.8(4) . . ?
O32A C31A C3A 117.4(4) . . ?
O31A C31A C3A 118.7(4) . . ?
C3B C4B H4B 119.3 . . ?
C3B C4B C5B 121.5(4) . . ?
C5B C4B H4B 119.3 . . ?
O21B C2B N1B 117.6(4) . . ?
O21B C2B C3B 126.7(4) . . ?
N1B C2B C3B 115.8(4) . . ?
C4B C3B C31B 119.6(4) . . ?
C4B C3B C2B 119.8(4) . . ?
C2B C3B C31B 120.6(4) . . ?
O21A C2A N1A 118.2(4) . . ?
O21A C2A C3A 127.1(4) . . ?
N1A C2A C3A 114.7(4) . . ?
N1A C6A H6A 120.0 . . ?
N1A C6A C5A 120.1(4) . . ?
C5A C6A H6A 120.0 . . ?
C3A C4A H4A 119.1 . . ?
C3A C4A C5A 121.8(4) . . ?
C5A C4A H4A 119.1 . . ?
C4B C5B H5B 121.1 . . ?
C6B C5B C4B 117.8(4) . . ?
C6B C5B H5B 121.1 . . ?
C6A C5A C4A 117.9(4) . . ?
C6A C5A H5A 121.0 . . ?
C4A C5A H5A 121.0 . . ?
N1B C6B C5B 121.0(4) . . ?
N1B C6B H6B 119.5 . . ?
C5B C6B H6B 119.5 . . ?

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
Eu2 O21B C2B N1B -139.6(3) 1_545 . . . ?
Eu2 O21B C2B C3B 42.4(6) 1_545 . . . ?
Eu2 O31B C31B O32B -174.8(3) 1_545 . . . ?
Eu2 O31B C31B C3B 6.8(7) 1_545 . . . ?
Eu2 O31A C31A O32A -174.0(3) . . . . ?
Eu2 O31A C31A C3A 8.9(7) . . . . ?
Eu2 O21A C2A N1A -136.2(3) . . . . ?
Eu2 O21A C2A C3A 44.6(6) . . . . ?
Eu1 O32A C31A O31A 6.8(7) . . . . ?
Eu1 O32A C31A C3A -176.1(3) . . . . ?
Eu1 O32B C31B O31B 10.5(7) . . . . ?
Eu1 O32B C31B C3B -171.0(3) . . . . ?
O21B C2B C3B C31B -0.5(7) . . . . ?
O21B C2B C3B C4B -178.6(4) . . . . ?
O32B C31B C3B C4B -25.4(6) . . . . ?
O32B C31B C3B C2B 156.5(4) . . . . ?
O31B C31B C3B C4B 153.1(4) . . . . ?
O31B C31B C3B C2B -25.0(6) . . . . ?
N1A C6A C5A C4A 1.7(7) . . . . ?
N1B C2B C3B C31B -178.6(4) . . . . ?
N1B C2B C3B C4B 3.3(6) . . . . ?
C3A C4A C5A C6A -3.1(8) . . . . ?
C31A C3A C2A O21A -0.1(7) . . . . ?
C31A C3A C2A N1A -179.4(4) . . . . ?
C31A C3A C4A C5A -177.3(4) . . . . ?
C4B C5B C6B N1B 1.6(7) . . . . ?
C2B N1B C6B C5B 1.9(7) . . . . ?
C3B C4B C5B C6B -2.5(7) . . . . ?
C2A N1A C6A C5A 1.9(7) . . . . ?
C2A C3A C31A O32A 155.0(4) . . . . ?
C2A C3A C31A O31A -27.7(6) . . . . ?
C2A C3A C4A C5A 1.0(7) . . . . ?
C6A N1A C2A O21A 176.9(4) . . . . ?
C6A N1A C2A C3A -3.8(7) . . . . ?
C4A C3A C31A O32A -26.6(6) . . . . ?
C4A C3A C31A O31A 150.7(4) . . . . ?
C4A C3A C2A O21A -178.5(5) . . . . ?
C4A C3A C2A N1A 2.3(6) . . . . ?
C5B C4B C3B C31B -178.2(4) . . . . ?
C5B C4B C3B C2B -0.1(7) . . . . ?
C6B N1B C2B O21B 177.5(4) . . . . ?
C6B N1B C2B C3B -4.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Heat-sensitive,Pressure-dependent behaviour'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound-5Tb
_database_code_depnum_ccdc_archive 'CCDC 2456152'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2025-06-03 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
"Poly{[bis(mu3-2-oxo-1H-pyridine-3-carboxylato-kO,kO':kO'')diaquaditerbium(III)](perchlorate) hydrate}"
_chemical_formula_moiety         'C12 H12 N2 O8 Tb, Cl O4, H2 O'
_chemical_formula_sum            'C12 H14 Cl N2 O13 Tb'
_chemical_formula_weight         588.62
_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'
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'
Tb Tb -0.1723 4.1537 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.8908(5)
_cell_length_b                   6.5206(3)
_cell_length_c                   28.5986(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.618(2)
_cell_angle_gamma                90
_cell_volume                     1835.58(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8368
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.361
_cell_measurement_theta_min      2.863
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    4.072
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0576 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.9139.
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    2.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            28880
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2904
_reflns_number_total             3759
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.082
_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)+4.9152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB)
2.b Rotating group:
 O2W(H2WA,H2WB)
2.c Aromatic/amide H refined with riding coordinates:
 N1B(H1B), C4A(H4A), C6B(H6B), C5B(H5B), C4B(H4B), N1A(H1A), C6A(H6A), C5A(H5A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Tb1 Tb 0.250000 0.32048(4) 0.250000 0.02030(7) Uani 1 2 d S T P . .
Tb2 Tb 0.750000 -0.17159(4) 0.250000 0.02097(7) Uani 1 2 d S T P . .
O1W O 0.3558(3) 0.0164(5) 0.28999(10) 0.0381(7) Uani 1 1 d . . . . .
H1WA H 0.317446 -0.100275 0.290109 0.057 Uiso 1 1 d R U . . .
H1WB H 0.419826 0.000245 0.272539 0.057 Uiso 1 1 d R U . . .
O3W O 0.4550(4) 0.0559(7) 0.39159(14) 0.0690(12) Uani 1 1 d . . . . .
H3WA H 0.434366 0.056706 0.362034 0.103 Uiso 1 1 d R U . . .
H3WB H 0.408376 -0.041494 0.401524 0.103 Uiso 1 1 d R U . . .
O32B O 0.4257(3) 0.4293(5) 0.30407(10) 0.0333(7) Uani 1 1 d . . . . .
O21B O 0.8257(3) 0.6260(5) 0.31680(9) 0.0291(6) Uani 1 1 d . . . . .
N1B N 0.8287(3) 0.6051(5) 0.39548(11) 0.0301(8) Uani 1 1 d . . . . .
H1B H 0.915247 0.622172 0.397226 0.036 Uiso 1 1 calc R U . . .
O32A O 0.3917(3) 0.2157(4) 0.19424(10) 0.0320(7) Uani 1 1 d . . . . .
C3A C 0.5661(4) 0.1127(6) 0.14884(13) 0.0238(8) Uani 1 1 d . . . . .
C4A C 0.4898(4) 0.1430(6) 0.10669(14) 0.0324(9) Uani 1 1 d . . . . .
H4A H 0.397249 0.168743 0.106507 0.039 Uiso 1 1 calc R U . . .
O31A O 0.5525(3) 0.0161(5) 0.22809(9) 0.0324(7) Uani 1 1 d . . . . .
O2W O 0.1685(3) 0.6308(4) 0.28934(9) 0.0290(6) Uani 1 1 d . . . . .
H2WA H 0.086661 0.643948 0.276762 0.044 Uiso 1 1 d R U . . .
H2WB H 0.166708 0.654475 0.319162 0.044 Uiso 1 1 d R U . . .
Cl1C Cl 0.29716(12) 0.6421(2) 0.06373(4) 0.0425(3) Uani 1 1 d . . . . .
C31B C 0.5313(4) 0.5364(6) 0.30522(13) 0.0242(8) Uani 1 1 d . . . . .
C3B C 0.6179(4) 0.5530(6) 0.35100(13) 0.0249(8) Uani 1 1 d . . . . .
C2B C 0.7596(4) 0.5975(6) 0.35164(13) 0.0247(8) Uani 1 1 d . . . . .
O31B O 0.5660(3) 0.6310(5) 0.27021(9) 0.0327(7) Uani 1 1 d . . . . .
C6B C 0.7708(5) 0.5875(7) 0.43639(15) 0.0368(10) Uani 1 1 d . . . . .
H6B H 0.824220 0.598205 0.464917 0.044 Uiso 1 1 calc R U . . .
C5B C 0.6365(5) 0.5548(8) 0.43579(15) 0.0407(11) Uani 1 1 d . . . . .
H5B H 0.595508 0.546760 0.463653 0.049 Uiso 1 1 calc R U . . .
C4B C 0.5595(4) 0.5329(7) 0.39229(14) 0.0348(10) Uani 1 1 d . . . . .
H4B H 0.467138 0.504249 0.391415 0.042 Uiso 1 1 calc R U . . .
C31A C 0.4998(4) 0.1161(6) 0.19341(13) 0.0241(8) Uani 1 1 d . . . . .
C2A C 0.7089(4) 0.0727(6) 0.14949(13) 0.0240(8) Uani 1 1 d . . . . .
N1A N 0.7598(4) 0.0786(5) 0.10658(12) 0.0307(8) Uani 1 1 d . . . . .
H1A H 0.846036 0.063415 0.106067 0.037 Uiso 1 1 calc R U . . .
C6A C 0.6843(5) 0.1065(7) 0.06502(15) 0.0362(10) Uani 1 1 d . . . . .
H6A H 0.725739 0.105265 0.037201 0.043 Uiso 1 1 calc R U . . .
C5A C 0.5479(5) 0.1363(7) 0.06384(15) 0.0389(11) Uani 1 1 d . . . . .
H5A H 0.494550 0.151869 0.035430 0.047 Uiso 1 1 calc R U . . .
O21A O 0.7906(3) 0.0379(5) 0.18525(10) 0.0309(6) Uani 1 1 d . . . . .
O3C O 0.2262(4) 0.4544(8) 0.05646(16) 0.0809(14) Uani 1 1 d . . . . .
O1C O 0.4126(4) 0.6419(7) 0.03745(14) 0.0664(11) Uani 1 1 d . . . . .
O2C O 0.3463(6) 0.6644(8) 0.11199(13) 0.0944(17) Uani 1 1 d . . . . .
O4C O 0.2111(5) 0.8075(8) 0.04852(17) 0.0961(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1W 2.470(3) 2 ?
Tb1 O1W 2.470(3) . ?
Tb1 O32B 2.321(3) . ?
Tb1 O32B 2.321(3) 2 ?
Tb1 O32A 2.326(3) . ?
Tb1 O32A 2.326(3) 2 ?
Tb1 O2W 2.488(3) 2 ?
Tb1 O2W 2.488(3) . ?
Tb2 O21B 2.382(3) 2_645 ?
Tb2 O21B 2.382(3) 1_545 ?
Tb2 O31A 2.338(3) . ?
Tb2 O31A 2.338(3) 2_655 ?
Tb2 O31B 2.347(3) 1_545 ?
Tb2 O31B 2.347(3) 2_645 ?
Tb2 O21A 2.367(3) 2_655 ?
Tb2 O21A 2.367(3) . ?
O1W H1WA 0.8504 . ?
O1W H1WB 0.8502 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8499 . ?
O32B C31B 1.254(5) . ?
O21B C2B 1.258(5) . ?
N1B H1B 0.8600 . ?
N1B C2B 1.369(5) . ?
N1B C6B 1.357(5) . ?
O32A C31A 1.254(5) . ?
C3A C4A 1.373(5) . ?
C3A C31A 1.490(5) . ?
C3A C2A 1.434(5) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.404(6) . ?
O31A C31A 1.257(5) . ?
O2W H2WA 0.8573 . ?
O2W H2WB 0.8685 . ?
Cl1C O3C 1.416(4) . ?
Cl1C O1C 1.427(4) . ?
Cl1C O2C 1.425(4) . ?
Cl1C O4C 1.416(4) . ?
C31B C3B 1.497(5) . ?
C31B O31B 1.252(4) . ?
C3B C2B 1.430(5) . ?
C3B C4B 1.371(5) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.345(6) . ?
C5B H5B 0.9300 . ?
C5B C4B 1.401(6) . ?
C4B H4B 0.9300 . ?
C2A N1A 1.372(5) . ?
C2A O21A 1.260(5) . ?
N1A H1A 0.8600 . ?
N1A C6A 1.353(5) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.361(6) . ?
C5A H5A 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
O1W Tb1 O1W 73.21(15) . 2 ?
O1W Tb1 O2W 125.80(9) 2 2 ?
O1W Tb1 O2W 125.80(9) . . ?
O1W Tb1 O2W 136.14(9) . 2 ?
O1W Tb1 O2W 136.14(9) 2 . ?
O32B Tb1 O1W 144.05(11) . 2 ?
O32B Tb1 O1W 144.05(11) 2 . ?
O32B Tb1 O1W 71.42(10) . . ?
O32B Tb1 O1W 71.41(10) 2 2 ?
O32B Tb1 O32B 144.40(15) . 2 ?
O32B Tb1 O32A 95.45(10) 2 . ?
O32B Tb1 O32A 94.85(10) 2 2 ?
O32B Tb1 O32A 95.45(10) . 2 ?
O32B Tb1 O32A 94.85(10) . . ?
O32B Tb1 O2W 78.35(9) 2 . ?
O32B Tb1 O2W 72.82(10) . . ?
O32B Tb1 O2W 78.35(9) . 2 ?
O32B Tb1 O2W 72.82(10) 2 2 ?
O32A Tb1 O1W 79.94(10) . . ?
O32A Tb1 O1W 79.94(10) 2 2 ?
O32A Tb1 O1W 72.73(10) 2 . ?
O32A Tb1 O1W 72.73(10) . 2 ?
O32A Tb1 O32A 145.84(14) . 2 ?
O32A Tb1 O2W 142.43(10) . . ?
O32A Tb1 O2W 71.65(10) . 2 ?
O32A Tb1 O2W 142.43(10) 2 2 ?
O32A Tb1 O2W 71.65(10) 2 . ?
O2W Tb1 O2W 71.13(13) 2 . ?
O21B Tb2 O21B 112.68(14) 2_645 1_545 ?
O31A Tb2 O21B 83.47(10) . 2_645 ?
O31A Tb2 O21B 83.47(10) 2_655 1_545 ?
O31A Tb2 O21B 133.94(9) 2_655 2_645 ?
O31A Tb2 O21B 133.94(9) . 1_545 ?
O31A Tb2 O31A 116.89(15) . 2_655 ?
O31A Tb2 O31B 72.86(10) 2_655 2_645 ?
O31A Tb2 O31B 150.30(9) . 2_645 ?
O31A Tb2 O31B 150.30(9) 2_655 1_545 ?
O31A Tb2 O31B 72.86(10) . 1_545 ?
O31A Tb2 O21A 71.91(9) . . ?
O31A Tb2 O21A 72.92(10) . 2_655 ?
O31A Tb2 O21A 71.91(9) 2_655 2_655 ?
O31A Tb2 O21A 72.92(10) 2_655 . ?
O31B Tb2 O21B 71.89(9) 1_545 1_545 ?
O31B Tb2 O21B 72.73(9) 2_645 1_545 ?
O31B Tb2 O21B 71.89(9) 2_645 2_645 ?
O31B Tb2 O21B 72.73(9) 1_545 2_645 ?
O31B Tb2 O31B 113.50(15) 1_545 2_645 ?
O31B Tb2 O21A 134.76(9) 1_545 . ?
O31B Tb2 O21A 85.91(10) 2_645 . ?
O31B Tb2 O21A 85.91(10) 1_545 2_655 ?
O31B Tb2 O21A 134.76(9) 2_645 2_655 ?
O21A Tb2 O21B 75.91(10) . 2_645 ?
O21A Tb2 O21B 75.91(10) 2_655 1_545 ?
O21A Tb2 O21B 152.04(9) 2_655 2_645 ?
O21A Tb2 O21B 152.05(9) . 1_545 ?
O21A Tb2 O21A 109.49(14) . 2_655 ?
Tb1 O1W H1WA 123.4 . . ?
Tb1 O1W H1WB 97.7 . . ?
H1WA O1W H1WB 104.5 . . ?
H3WA O3W H3WB 104.6 . . ?
C31B O32B Tb1 139.0(3) . . ?
C2B O21B Tb2 124.8(2) . 1_565 ?
C2B N1B H1B 117.6 . . ?
C6B N1B H1B 117.5 . . ?
C6B N1B C2B 124.9(4) . . ?
C31A O32A Tb1 137.5(3) . . ?
C4A C3A C31A 119.9(4) . . ?
C4A C3A C2A 119.6(4) . . ?
C2A C3A C31A 120.5(3) . . ?
C3A C4A H4A 119.2 . . ?
C3A C4A C5A 121.7(4) . . ?
C5A C4A H4A 119.2 . . ?
C31A O31A Tb2 139.0(2) . . ?
Tb1 O2W H2WA 103.1 . . ?
Tb1 O2W H2WB 128.8 . . ?
H2WA O2W H2WB 106.6 . . ?
O3C Cl1C O1C 109.4(3) . . ?
O3C Cl1C O2C 110.3(3) . . ?
O2C Cl1C O1C 107.2(3) . . ?
O4C Cl1C O3C 109.8(3) . . ?
O4C Cl1C O1C 109.1(3) . . ?
O4C Cl1C O2C 111.0(3) . . ?
O32B C31B C3B 117.8(3) . . ?
O31B C31B O32B 123.1(4) . . ?
O31B C31B C3B 119.1(3) . . ?
C2B C3B C31B 120.1(3) . . ?
C4B C3B C31B 119.6(4) . . ?
C4B C3B C2B 120.2(4) . . ?
O21B C2B N1B 118.0(3) . . ?
O21B C2B C3B 127.2(3) . . ?
N1B C2B C3B 114.8(3) . . ?
C31B O31B Tb2 138.3(2) . 1_565 ?
N1B C6B H6B 119.9 . . ?
C5B C6B N1B 120.1(4) . . ?
C5B C6B H6B 119.9 . . ?
C6B C5B H5B 120.7 . . ?
C6B C5B C4B 118.6(4) . . ?
C4B C5B H5B 120.7 . . ?
C3B C4B C5B 121.1(4) . . ?
C3B C4B H4B 119.4 . . ?
C5B C4B H4B 119.4 . . ?
O32A C31A C3A 118.2(3) . . ?
O32A C31A O31A 122.9(4) . . ?
O31A C31A C3A 119.0(3) . . ?
N1A C2A C3A 115.5(3) . . ?
O21A C2A C3A 126.6(3) . . ?
O21A C2A N1A 117.9(3) . . ?
C2A N1A H1A 117.6 . . ?
C6A N1A C2A 124.8(4) . . ?
C6A N1A H1A 117.6 . . ?
N1A C6A H6A 119.9 . . ?
N1A C6A C5A 120.1(4) . . ?
C5A C6A H6A 119.9 . . ?
C4A C5A H5A 120.9 . . ?
C6A C5A C4A 118.2(4) . . ?
C6A C5A H5A 120.9 . . ?
C2A O21A Tb2 126.4(2) . . ?

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
Tb1 O32B C31B C3B -177.4(3) . . . . ?
Tb1 O32B C31B O31B 3.6(7) . . . . ?
Tb1 O32A C31A C3A -171.1(3) . . . . ?
Tb1 O32A C31A O31A 10.5(7) . . . . ?
Tb2 O21B C2B N1B -137.7(3) 1_565 . . . ?
Tb2 O21B C2B C3B 43.7(5) 1_565 . . . ?
Tb2 O31A C31A O32A -174.4(3) . . . . ?
Tb2 O31A C31A C3A 7.3(6) . . . . ?
O32B C31B C3B C2B 154.8(4) . . . . ?
O32B C31B C3B C4B -27.6(6) . . . . ?
O32B C31B O31B Tb2 -174.9(3) . . . 1_565 ?
N1B C6B C5B C4B 2.0(7) . . . . ?
C3A C4A C5A C6A -2.5(7) . . . . ?
C3A C2A N1A C6A -4.1(6) . . . . ?
C3A C2A O21A Tb2 41.9(5) . . . . ?
C4A C3A C31A O32A -25.3(6) . . . . ?
C4A C3A C31A O31A 153.1(4) . . . . ?
C4A C3A C2A N1A 3.2(5) . . . . ?
C4A C3A C2A O21A -178.5(4) . . . . ?
C31B C3B C2B O21B -0.2(6) . . . . ?
C31B C3B C2B N1B -178.8(4) . . . . ?
C31B C3B C4B C5B -177.7(4) . . . . ?
C3B C31B O31B Tb2 6.1(6) . . . 1_565 ?
C2B N1B C6B C5B 1.9(7) . . . . ?
C2B C3B C4B C5B -0.1(7) . . . . ?
O31B C31B C3B C2B -26.2(6) . . . . ?
O31B C31B C3B C4B 151.4(4) . . . . ?
C6B N1B C2B O21B 176.6(4) . . . . ?
C6B N1B C2B C3B -4.6(6) . . . . ?
C6B C5B C4B C3B -2.8(7) . . . . ?
C4B C3B C2B O21B -177.7(4) . . . . ?
C4B C3B C2B N1B 3.6(6) . . . . ?
C31A C3A C4A C5A -178.5(4) . . . . ?
C31A C3A C2A N1A -178.3(3) . . . . ?
C31A C3A C2A O21A 0.0(6) . . . . ?
C2A C3A C4A C5A -0.1(6) . . . . ?
C2A C3A C31A O32A 156.2(4) . . . . ?
C2A C3A C31A O31A -25.3(6) . . . . ?
C2A N1A C6A C5A 1.6(7) . . . . ?
N1A C2A O21A Tb2 -139.8(3) . . . . ?
N1A C6A C5A C4A 1.8(7) . . . . ?
O21A C2A N1A C6A 177.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Heat-sensitive,Pressure-dependent behaviour'
_exptl_crystal_preparation       Luminescent
