# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_hadd2
_database_code_depnum_ccdc_archive 'CCDC 2496189'
loop_
_audit_author_name
_audit_author_address
'Alexander Goloveshkin'
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2025-10-17 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H11 Eu N2 O7, H2 O'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C21 H13 Eu N2 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         573.31
_chemical_compound_source        'see text'

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'
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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z

_cell_length_a                   14.9297(4)
_cell_length_b                   14.4788(4)
_cell_length_c                   19.7138(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4261.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_cell_measurement_reflns_used    40
_cell_measurement_theta_min      3
_cell_measurement_theta_max      40
_cell_special_details            
;
SVD-Index in TOPAS5 from powder diffraction data
;

_exptl_crystal_description       powder
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2240
_exptl_absorpt_coefficient_mu    21.528
_exptl_crystal_density_meas_temp 298

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Cu X-ray tube'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_ambient_temperature      298
_diffrn_detector                 '1D LynxEye'


_diffrn_measurement_device_type  
;
Bruker D8 Advance
;

_computing_cell_refinement       
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_data_reduction        
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_structure_solution    
;
FOX 1.9.7.0 (Favre-Nicolin, Cerny, 2002)
;
_computing_structure_refinement  
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_molecular_graphics    
;
OLEX2 1.2 (Dolomanov et al., 2009, 2)
;
_computing_publication_material  
;
PLATON (Spek, 2003)
;

#Beware: these are values as defined by start_X and finish_X.
# Real measurerement range may differ
_pd_meas_2theta_range_min        4.000
_pd_meas_2theta_range_max        60.000


#===============================================================================

# 8. REFINEMENT DATA 

_pd_proc_ls_special_details      ?
_pd_proc_ls_profile_function     pseudo-Voigt

_pd_proc_ls_background_function  
;
20th order Chebyshev polynomial 
;
_pd_proc_ls_pref_orient_corr     
;
none
;

_pd_proc_ls_prof_R_factor        0.0059 #rbragg/100
_pd_proc_ls_prof_wR_factor       0.01497 #rwp/100
_pd_proc_ls_prof_wR_expected     0.0853 #rwp_dash/100
_refine_ls_goodness_of_fit_all   2.140
_refine_ls_R_I_factor            0.01105 #r_p

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/Yi
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0

_pd_proc_2theta_range_min        4.000000
_pd_proc_2theta_range_max        50.000000
_pd_proc_wavelength              1.5418

_pd_block_diffractogram_id       H3_data

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu Uiso 0.47198(16) 0.31234(18) 0.41551(14) 1.000 0.0142(16) . . . .
O1 O Uiso 0.6029(5) 0.2982(9) 0.3418(5) 1.000 0.028(4) . . . .
O2 O Uiso 0.5024(9) 0.1887(8) 0.3366(4) 1.000 0.028(4) . . . .
O3 O Uiso 0.8334(6) 0.2003(9) 0.0729(6) 1.000 0.028(4) . . . .
O4 O Uiso 0.8378(8) 0.3109(10) 0.1542(4) 1.000 0.028(4) . . . .
O5 O Uiso 0.5172(8) -0.0567(4) 0.1597(6) 1.000 0.028(4) . . . .
O6 O Uiso 0.5852(9) -0.0357(4) 0.0701(6) 1.000 0.028(4) . . . .
O7 O Uiso 0.5902(4) 0.3868(6) 0.4740(4) 1.000 0.028(4) . . . .
N1 N Uiso 0.4334(7) 0.3076(9) 0.5411(3) 1.000 0.017(10) . . . .
N2 N Uiso 0.5381(9) 0.1701(6) 0.4870(5) 1.000 0.017(10) . . . .
C1 C Uiso 0.6061(5) 0.1904(5) 0.2489(3) 1.000 0.022(5) . . . .
C2 C Uiso 0.6776(8) 0.2360(6) 0.2157(6) 1.000 0.022(5) . . . .
C3 C Uiso 0.7179(4) 0.1941(5) 0.1542(3) 1.000 0.022(5) . . . .
C4 C Uiso 0.6733(7) 0.1118(9) 0.1255(5) 1.000 0.022(5) . . . .
C5 C Uiso 0.6017(5) 0.0730(4) 0.1558(3) 1.000 0.022(5) . . . .
C6 C Uiso 0.5727(6) 0.1063(8) 0.2180(6) 1.000 0.022(5) . . . .
C7 C Uiso 0.5663(4) 0.2280(5) 0.3149(2) 1.000 0.022(5) . . . .
C8 C Uiso 0.8034(4) 0.2356(5) 0.1224(4) 1.000 0.022(5) . . . .
C9 C Uiso 0.5637(5) -0.0152(3) 0.1267(3) 1.000 0.022(5) . . . .
C10 C Uiso 0.3800(8) 0.3623(7) 0.5638(5) 1.000 0.022(5) . . . .
C11 C Uiso 0.3588(8) 0.3644(7) 0.6341(6) 1.000 0.022(5) . . . .
C12 C Uiso 0.3817(9) 0.2973(8) 0.6745(4) 1.000 0.022(5) . . . .
C13 C Uiso 0.4303(7) 0.2298(5) 0.6508(4) 1.000 0.022(5) . . . .
C14 C Uiso 0.4566(11) 0.1567(8) 0.6910(4) 1.000 0.022(5) . . . .
C15 C Uiso 0.5093(9) 0.0926(7) 0.6650(5) 1.000 0.022(5) . . . .
C16 C Uiso 0.5436(7) 0.0952(6) 0.5965(3) 1.000 0.022(5) . . . .
C17 C Uiso 0.5974(9) 0.0308(7) 0.5685(5) 1.000 0.022(5) . . . .
C18 C Uiso 0.6201(8) 0.0348(7) 0.5019(6) 1.000 0.022(5) . . . .
C19 C Uiso 0.5908(12) 0.1059(9) 0.4629(4) 1.000 0.022(5) . . . .
C20 C Uiso 0.5132(7) 0.1652(6) 0.5542(4) 1.000 0.022(5) . . . .
C21 C Uiso 0.4583(7) 0.2369(5) 0.5822(3) 1.000 0.022(5) . . . .
O8 O Uiso 0.7729(15) 0.3469(15) 0.4347(11) 1.000 0.028(4) . . . .
H1 H Uiso 0.701(4) 0.2889(16) 0.2354(15) 1.000 0.025(5) . . . .
H2 H Uiso 0.694(3) 0.085(3) 0.0854(13) 1.000 0.025(5) . . . .
H3 H Uiso 0.5223(15) 0.079(3) 0.2372(17) 1.000 0.025(5) . . . .
H4 H Uiso 0.368(3) 0.4138(19) 0.5370(17) 1.000 0.025(5) . . . .
H5 H Uiso 0.324(2) 0.412(2) 0.652(2) 1.000 0.025(5) . . . .
H6 H Uiso 0.364(2) 0.296(3) 0.7197(7) 1.000 0.025(5) . . . .
H7 H Uiso 0.440(3) 0.157(4) 0.7365(7) 1.000 0.025(5) . . . .
H8 H Uiso 0.533(3) 0.0482(19) 0.6938(14) 1.000 0.025(5) . . . .
H9 H Uiso 0.618(3) -0.017(2) 0.5960(16) 1.000 0.025(5) . . . .
H10 H Uiso 0.660(2) -0.007(2) 0.4824(19) 1.000 0.025(5) . . . .
H11 H Uiso 0.610(3) 0.109(4) 0.4180(7) 1.000 0.025(5) . . . .
H8A H Uiso 0.7192(15) 0.3586(15) 0.4462(15) 1.000 0.025(5) . . . .
H8B H Uiso 0.7987(15) 0.3318(15) 0.4715(15) 1.000 0.025(5) . . . .

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.444(9) . . yes
Eu1 O2 2.415(11) . . yes
Eu1 O7 2.368(8) . . yes
Eu1 N1 2.543(7) . . yes
Eu1 N2 2.684(10) . . yes
Eu1 O5 2.412(9) . 4_655 yes
Eu1 O6 2.377(8) . 4_655 yes
Eu1 O3 2.639(11) . 6_455 yes
Eu1 O4 2.429(11) . 6_455 yes
O1 C7 1.270(13) . . yes
O2 C7 1.190(14) . . yes
O3 C8 1.189(14) . . yes
O4 C8 1.359(15) . . yes
O5 C9 1.125(12) . . yes
O6 C9 1.198(13) . . yes
O8 H8B 0.85(4) . . no
O8 H8A 0.85(3) . . no
N1 C21 1.357(13) . . yes
N1 C10 1.210(16) . . yes
N2 C19 1.307(18) . . yes
N2 C20 1.378(13) . . yes
C1 C2 1.416(13) . . no
C1 C7 1.531(8) . . no
C1 C6 1.450(13) . . no
C2 C3 1.483(13) . . no
C3 C8 1.544(9) . . no
C3 C4 1.478(14) . . no
C4 C5 1.347(13) . . no
C5 C6 1.387(13) . . no
C5 C9 1.511(8) . . no
C10 C11 1.422(15) . . no
C11 C12 1.302(15) . . no
C12 C13 1.304(15) . . no
C13 C21 1.419(10) . . no
C13 C14 1.379(13) . . no
C14 C15 1.320(17) . . no
C15 C16 1.445(12) . . no
C16 C17 1.349(14) . . no
C16 C20 1.389(12) . . no
C17 C18 1.357(16) . . no
C18 C19 1.357(16) . . no
C20 C21 1.433(12) . . no
C2 H1 0.93(3) . . no
C4 H2 0.93(3) . . no
C6 H3 0.93(3) . . no
C10 H4 0.93(3) . . no
C11 H5 0.93(3) . . no
C12 H6 0.930(18) . . no
C14 H7 0.931(19) . . no
C15 H8 0.93(3) . . no
C17 H9 0.93(3) . . no
C18 H10 0.93(3) . . no
C19 H11 0.93(2) . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O2 53.5(4) . . . yes
O1 Eu1 O7 74.4(3) . . . yes
O1 Eu1 N1 139.3(3) . . . yes
O1 Eu1 N2 87.4(4) . . . yes
O1 Eu1 O5 69.3(4) . . 4_655 yes
O1 Eu1 O6 115.8(4) . . 4_655 yes
O1 Eu1 O3 128.8(4) . . 6_455 yes
O1 Eu1 O4 108.8(3) . . 6_455 yes
O2 Eu1 O7 120.7(4) . . . yes
O2 Eu1 N1 130.5(4) . . . yes
O2 Eu1 N2 72.6(3) . . . yes
O2 Eu1 O5 100.0(3) . . 4_655 yes
O2 Eu1 O6 146.2(4) . . 4_655 yes
O2 Eu1 O3 75.4(4) . . 6_455 yes
O2 Eu1 O4 77.5(4) . . 6_455 yes
O7 Eu1 N1 73.0(3) . . . yes
O7 Eu1 N2 79.6(3) . . . yes
O5 Eu1 O7 83.8(3) 4_655 . . yes
O6 Eu1 O7 77.8(4) 4_655 . . yes
O3 Eu1 O7 145.3(3) 6_455 . . yes
O4 Eu1 O7 153.4(4) 6_455 . . yes
N1 Eu1 N2 63.3(4) . . . yes
O5 Eu1 N1 129.4(4) 4_655 . . yes
O6 Eu1 N1 80.1(4) 4_655 . . yes
O3 Eu1 N1 73.8(4) 6_455 . . yes
O4 Eu1 N1 111.3(3) 6_455 . . yes
O5 Eu1 N2 154.3(4) 4_655 . . yes
O6 Eu1 N2 141.2(4) 4_655 . . yes
O3 Eu1 N2 76.8(4) 6_455 . . yes
O4 Eu1 N2 126.4(4) 6_455 . . yes
O5 Eu1 O6 50.9(4) 4_655 . 4_655 yes
O3 Eu1 O5 126.1(4) 6_455 . 4_655 yes
O4 Eu1 O5 73.4(4) 6_455 . 4_655 yes
O3 Eu1 O6 106.1(4) 6_455 . 4_655 yes
O4 Eu1 O6 77.3(5) 6_455 . 4_655 yes
O3 Eu1 O4 52.9(4) 6_455 . 6_455 yes
Eu1 O1 C7 88.4(5) . . . yes
Eu1 O2 C7 91.6(7) . . . yes
Eu1 O3 C8 87.7(7) 6_555 . . yes
Eu1 O4 C8 93.3(6) 6_555 . . yes
Eu1 O5 C9 91.3(7) 4_645 . . yes
Eu1 O6 C9 91.3(6) 4_645 . . yes
H8A O8 H8B 105(3) . . . no
Eu1 N1 C21 122.7(7) . . . yes
C10 N1 C21 117.0(8) . . . yes
Eu1 N1 C10 119.5(7) . . . yes
Eu1 N2 C20 116.4(7) . . . yes
C19 N2 C20 118.4(9) . . . yes
Eu1 N2 C19 125.2(7) . . . yes
C2 C1 C7 121.3(7) . . . no
C6 C1 C7 121.5(7) . . . no
C2 C1 C6 117.2(7) . . . no
C1 C2 C3 119.5(8) . . . no
C2 C3 C8 120.5(7) . . . no
C4 C3 C8 122.1(6) . . . no
C2 C3 C4 117.4(7) . . . no
C3 C4 C5 121.6(8) . . . no
C4 C5 C6 119.7(8) . . . no
C4 C5 C9 118.8(7) . . . no
C6 C5 C9 120.8(7) . . . no
C1 C6 C5 123.8(8) . . . no
O1 C7 O2 125.3(7) . . . yes
O1 C7 C1 118.2(6) . . . yes
O2 C7 C1 116.5(7) . . . yes
O3 C8 O4 125.5(9) . . . yes
O3 C8 C3 118.5(8) . . . yes
O4 C8 C3 116.0(7) . . . yes
O5 C9 C5 117.6(7) . . . yes
O6 C9 C5 117.5(7) . . . yes
O5 C9 O6 124.8(8) . . . yes
N1 C10 C11 121.4(10) . . . yes
C10 C11 C12 121.5(10) . . . no
C11 C12 C13 119.1(9) . . . no
C12 C13 C14 121.9(9) . . . no
C14 C13 C21 121.3(8) . . . no
C12 C13 C21 116.8(7) . . . no
C13 C14 C15 119.1(9) . . . no
C14 C15 C16 123.8(9) . . . no
C15 C16 C20 117.7(9) . . . no
C17 C16 C20 117.0(7) . . . no
C15 C16 C17 125.1(8) . . . no
C16 C17 C18 121.0(9) . . . no
C17 C18 C19 120.0(11) . . . no
N2 C19 C18 121.8(9) . . . yes
N2 C20 C21 119.2(8) . . . yes
C16 C20 C21 119.0(7) . . . no
N2 C20 C16 121.8(9) . . . yes
N1 C21 C20 118.2(7) . . . yes
C13 C21 C20 118.9(7) . . . no
N1 C21 C13 122.9(8) . . . yes
C3 C2 H1 122(3) . . . no
C1 C2 H1 118(3) . . . no
C3 C4 H2 121(3) . . . no
C5 C4 H2 118(3) . . . no
C5 C6 H3 118(3) . . . no
C1 C6 H3 118(3) . . . no
N1 C10 H4 116(3) . . . no
C11 C10 H4 120(2) . . . no
C12 C11 H5 118(3) . . . no
C10 C11 H5 121(3) . . . no
C11 C12 H6 122(3) . . . no
C13 C12 H6 119(3) . . . no
C15 C14 H7 122(4) . . . no
C13 C14 H7 118(4) . . . no
C14 C15 H8 119(2) . . . no
C16 C15 H8 117(2) . . . no
C18 C17 H9 121(2) . . . no
C16 C17 H9 118(2) . . . no
C17 C18 H10 122(2) . . . no
C19 C18 H10 118(3) . . . no
N2 C19 H11 120(4) . . . no
C18 C19 H11 118(4) . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Eu1 O1 C7 6.1(5) . . . . no
O7 Eu1 O1 C7 156.2(6) . . . . no
N1 Eu1 O1 C7 118.3(6) . . . . no
N2 Eu1 O1 C7 76.2(6) . . . . no
O5 Eu1 O1 C7 -114.7(6) 4_655 . . . no
O6 Eu1 O1 C7 -136.1(6) 4_655 . . . no
O3 Eu1 O1 C7 5.6(8) 6_455 . . . no
O4 Eu1 O1 C7 -51.5(7) 6_455 . . . no
O1 Eu1 O2 C7 -6.5(5) . . . . no
O7 Eu1 O2 C7 -40.4(7) . . . . no
N1 Eu1 O2 C7 -133.8(6) . . . . no
N2 Eu1 O2 C7 -106.4(7) . . . . no
O5 Eu1 O2 C7 48.3(7) 4_655 . . . no
O6 Eu1 O2 C7 76.0(11) 4_655 . . . no
O3 Eu1 O2 C7 173.2(7) 6_455 . . . no
O4 Eu1 O2 C7 118.6(7) 6_455 . . . no
O1 Eu1 N1 C10 139.1(9) . . . . no
O1 Eu1 N1 C21 -52.3(12) . . . . no
O2 Eu1 N1 C10 -142.9(10) . . . . no
O2 Eu1 N1 C21 25.7(11) . . . . no
O7 Eu1 N1 C10 100.9(10) . . . . no
O7 Eu1 N1 C21 -90.5(9) . . . . no
N2 Eu1 N1 C10 -172.4(11) . . . . no
N2 Eu1 N1 C21 -3.8(8) . . . . no
O5 Eu1 N1 C10 34.4(12) 4_655 . . . no
O5 Eu1 N1 C21 -157.0(8) 4_655 . . . no
O6 Eu1 N1 C10 20.7(10) 4_655 . . . no
O6 Eu1 N1 C21 -170.6(9) 4_655 . . . no
O3 Eu1 N1 C10 -89.4(10) 6_455 . . . no
O3 Eu1 N1 C21 79.3(9) 6_455 . . . no
O4 Eu1 N1 C10 -51.3(11) 6_455 . . . no
O4 Eu1 N1 C21 117.4(9) 6_455 . . . no
O1 Eu1 N2 C19 -26.6(12) . . . . no
O1 Eu1 N2 C20 154.0(9) . . . . no
O2 Eu1 N2 C19 25.8(12) . . . . no
O2 Eu1 N2 C20 -153.7(9) . . . . no
O7 Eu1 N2 C19 -101.2(12) . . . . no
O7 Eu1 N2 C20 79.3(8) . . . . no
N1 Eu1 N2 C19 -177.2(13) . . . . no
N1 Eu1 N2 C20 3.3(8) . . . . no
O5 Eu1 N2 C19 -50.7(15) 4_655 . . . no
O5 Eu1 N2 C20 129.8(9) 4_655 . . . no
O6 Eu1 N2 C19 -156.3(11) 4_655 . . . no
O6 Eu1 N2 C20 24.3(12) 4_655 . . . no
O3 Eu1 N2 C19 104.4(12) 6_455 . . . no
O3 Eu1 N2 C20 -75.1(9) 6_455 . . . no
O4 Eu1 N2 C19 85.0(13) 6_455 . . . no
O4 Eu1 N2 C20 -94.5(8) 6_455 . . . no
O1 Eu1 O5 C9 -162.1(8) . . 4_655 4_655 no
O2 Eu1 O5 C9 153.4(7) . . 4_655 4_655 no
O7 Eu1 O5 C9 -86.4(7) . . 4_655 4_655 no
N1 Eu1 O5 C9 -24.5(9) . . 4_655 4_655 no
N2 Eu1 O5 C9 -136.2(8) . . 4_655 4_655 no
O1 Eu1 O6 C9 32.8(9) . . 4_655 4_655 no
O2 Eu1 O6 C9 -29.4(12) . . 4_655 4_655 no
O7 Eu1 O6 C9 98.6(7) . . 4_655 4_655 no
N1 Eu1 O6 C9 173.1(8) . . 4_655 4_655 no
N2 Eu1 O6 C9 154.2(7) . . 4_655 4_655 no
O1 Eu1 O3 C8 -80.7(8) . . 6_455 6_455 no
O2 Eu1 O3 C8 -81.1(7) . . 6_455 6_455 no
O7 Eu1 O3 C8 155.5(6) . . 6_455 6_455 no
N1 Eu1 O3 C8 138.1(8) . . 6_455 6_455 no
N2 Eu1 O3 C8 -156.2(7) . . 6_455 6_455 no
O1 Eu1 O4 C8 121.3(6) . . 6_455 6_455 no
O2 Eu1 O4 C8 77.3(7) . . 6_455 6_455 no
O7 Eu1 O4 C8 -146.0(7) . . 6_455 6_455 no
N1 Eu1 O4 C8 -51.6(8) . . 6_455 6_455 no
N2 Eu1 O4 C8 20.3(8) . . 6_455 6_455 no
Eu1 O1 C7 O2 -12.1(10) . . . . no
Eu1 O1 C7 C1 167.3(5) . . . . no
Eu1 O2 C7 O1 12.3(10) . . . . no
Eu1 O2 C7 C1 -167.2(5) . . . . no
Eu1 O3 C8 O4 7.3(11) 6_555 . . . no
Eu1 O3 C8 C3 -173.0(6) 6_555 . . . no
Eu1 O4 C8 O3 -8.0(11) 6_555 . . . no
Eu1 O4 C8 C3 172.3(5) 6_555 . . . no
Eu1 O5 C9 O6 13.5(11) 4_645 . . . no
Eu1 O5 C9 C5 -166.7(5) 4_645 . . . no
Eu1 O6 C9 O5 -13.7(12) 4_645 . . . no
Eu1 O6 C9 C5 166.5(5) 4_645 . . . no
Eu1 N1 C10 C11 -177.7(8) . . . . no
C21 N1 C10 C11 13.0(17) . . . . no
Eu1 N1 C21 C13 -174.3(7) . . . . no
Eu1 N1 C21 C20 3.9(13) . . . . no
C10 N1 C21 C13 -5.3(16) . . . . no
C10 N1 C21 C20 172.9(10) . . . . no
Eu1 N2 C19 C18 -178.6(10) . . . . no
C20 N2 C19 C18 1(2) . . . . no
Eu1 N2 C20 C16 -179.5(7) . . . . no
Eu1 N2 C20 C21 -2.9(13) . . . . no
C19 N2 C20 C16 1.0(18) . . . . no
C19 N2 C20 C21 177.6(12) . . . . no
C6 C1 C2 C3 -3.3(13) . . . . no
C7 C1 C2 C3 176.2(7) . . . . no
C2 C1 C6 C5 -5.5(13) . . . . no
C7 C1 C6 C5 175.0(7) . . . . no
C2 C1 C7 O1 -4.5(11) . . . . no
C2 C1 C7 O2 174.9(9) . . . . no
C6 C1 C7 O1 175.0(9) . . . . no
C6 C1 C7 O2 -5.5(12) . . . . no
C1 C2 C3 C4 7.6(13) . . . . no
C1 C2 C3 C8 -172.1(7) . . . . no
C2 C3 C4 C5 -3.5(13) . . . . no
C8 C3 C4 C5 176.2(8) . . . . no
C2 C3 C8 O3 -179.6(9) . . . . no
C2 C3 C8 O4 0.1(11) . . . . no
C4 C3 C8 O3 0.7(12) . . . . no
C4 C3 C8 O4 -179.6(9) . . . . no
C3 C4 C5 C6 -4.9(14) . . . . no
C3 C4 C5 C9 -175.4(7) . . . . no
C4 C5 C6 C1 9.8(14) . . . . no
C9 C5 C6 C1 -179.9(7) . . . . no
C4 C5 C9 O5 163.7(10) . . . . no
C4 C5 C9 O6 -16.5(12) . . . . no
C6 C5 C9 O5 -6.7(12) . . . . no
C6 C5 C9 O6 173.2(9) . . . . no
N1 C10 C11 C12 -13.7(19) . . . . no
C10 C11 C12 C13 4.7(19) . . . . no
C11 C12 C13 C14 -179.9(12) . . . . no
C11 C12 C13 C21 2.7(17) . . . . no
C12 C13 C14 C15 -176.8(12) . . . . no
C21 C13 C14 C15 0.4(19) . . . . no
C12 C13 C21 N1 -2.9(15) . . . . no
C12 C13 C21 C20 178.9(10) . . . . no
C14 C13 C21 N1 179.7(11) . . . . no
C14 C13 C21 C20 1.5(15) . . . . no
C13 C14 C15 C16 2(2) . . . . no
C14 C15 C16 C17 -179.9(13) . . . . no
C14 C15 C16 C20 -5.5(18) . . . . no
C15 C16 C17 C18 174.2(11) . . . . no
C20 C16 C17 C18 -0.2(17) . . . . no
C15 C16 C20 N2 -176.2(10) . . . . no
C15 C16 C20 C21 7.2(14) . . . . no
C17 C16 C20 N2 -1.3(16) . . . . no
C17 C16 C20 C21 -177.9(10) . . . . no
C16 C17 C18 C19 2.0(19) . . . . no
C17 C18 C19 N2 -2(2) . . . . no
N2 C20 C21 N1 -0.4(15) . . . . no
N2 C20 C21 C13 177.8(10) . . . . no
C16 C20 C21 N1 176.3(10) . . . . no
C16 C20 C21 C13 -5.5(14) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O8 H8A O7 0.85(3) 2.04(2) 2.89(2) 180(4) . yes
O8 H8B O3 0.85(4) 2.12(3) 2.95(2) 167(3) 8_555 yes
C2 H1 O1 0.93(3) 2.56(4) 2.870(15) 100(3) . yes
C4 H2 O6 0.93(3) 2.41(5) 2.736(15) 101(3) . yes
C10 H4 O6 0.93(3) 2.34(4) 3.069(15) 135(3) 4_655 yes
C14 H7 O5 0.931(19) 2.59(4) 3.303(14) 134(4) 5_656 yes
C18 H10 O8 0.93(3) 2.52(4) 3.42(2) 162(3) 7_645 yes
C19 H11 O2 0.93(2) 2.55(4) 3.062(15) 115(4) . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_exptl_crystal_preparation       Luminescent
_refine_special_details          'Rietveld refinement with parabolic restrains'
