# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1962603'
loop_
_audit_author_name
_audit_author_address
EuMOF
;Jinan University
China
;
_audit_update_record             
;
2019-10-30 deposited with the CCDC.	2020-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 Eu O5.73'
_chemical_formula_weight         393.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

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

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

_cell_length_a                   10.5515(5)
_cell_length_b                   10.5515(5)
_cell_length_c                   24.7960(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2390.8(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    299(1)
_cell_measurement_reflns_used    4683
_cell_measurement_theta_min      4.8150
_cell_measurement_theta_max      77.0250

_exptl_crystal_description       hexagon
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             1121
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    28.315
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.20396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      299(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7139
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.839
_diffrn_reflns_theta_max         77.455
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1694
_reflns_number_gt                1471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1431P)²+6.3030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1694
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.2261
_refine_ls_wR_factor_gt          0.2057
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.41440(7) 0.24384(8) 0.250000 0.0457(4) Uani 1 2 d S T P . .
O1 O 0.666667 0.333333 0.250000 0.039(3) Uani 1 6 d S T P . .
O2 O 0.4345(13) 0.1724(12) 0.1624(4) 0.115(4) Uani 1 1 d . . . . .
O3 O 0.5115(17) 0.4560(12) 0.1938(3) 0.112(4) Uani 1 1 d . . . . .
C1 C 0.4915(15) 0.0963(16) 0.1560(3) 0.090(5) Uani 1 1 d . . . . .
C2 C 0.4995(11) 0.0439(13) 0.0993(4) 0.068(3) Uani 1 1 d . . . . .
C3 C 0.5459(17) -0.0628(17) 0.0916(5) 0.093(4) Uani 1 1 d . . . . .
H3 H 0.572453 -0.097429 0.121533 0.111 Uiso 1 1 calc R U . . .
C4 C 0.5518(16) -0.1127(15) 0.0428(4) 0.078(3) Uani 1 1 d . . . . .
H4 H 0.575302 -0.186261 0.039026 0.093 Uiso 1 1 calc R U . . .
C5 C 0.4781(13) 0.0528(12) 0.0030(4) 0.062(2) Uani 1 1 d . . . . .
C6 C 0.4693(12) 0.0999(14) 0.0565(3) 0.067(3) Uani 1 1 d . . . . .
H6 H 0.442017 0.170418 0.061248 0.080 Uiso 1 1 calc R U . . .
O4 O 0.063(3) -0.220(3) 0.2234(10) 0.090(7) Uiso 0.35 1 d . . P . .
O5 O 0.237(3) -0.014(3) 0.250000 0.103(6) Uiso 0.7 2 d S . P . .


_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
Eu1 O1 2.3374(7) . ?
Eu1 O2 2.343(9) . ?
Eu1 O2 2.343(9) 10_556 ?
Eu1 O4 2.38(3) 2 ?
Eu1 O4 2.38(3) 11_556 ?
Eu1 O3 2.389(9) . ?
Eu1 O3 2.389(9) 10_556 ?
Eu1 O5 2.41(2) . ?
Eu1 Eu1 4.0484(11) 3_665 ?
Eu1 Eu1 4.0485(11) 2_655 ?
O2 C1 1.23(2) . ?
O3 C1 1.27(2) 3_665 ?
C1 C2 1.528(13) . ?
C2 C6 1.329(17) . ?
C2 C3 1.45(2) . ?
C3 C4 1.333(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.410(14) 7_655 ?
C4 H4 0.9300 . ?
C5 C5 1.41(2) 7_655 ?
C5 C6 1.435(13) . ?
C6 H6 0.9300 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O2 82.1(3) . . ?
O1 Eu1 O2 82.1(3) . 10_556 ?
O2 Eu1 O2 135.9(8) . 10_556 ?
O1 Eu1 O4 146.8(7) . 2 ?
O2 Eu1 O4 91.4(7) . 2 ?
O2 Eu1 O4 122.5(7) 10_556 2 ?
O1 Eu1 O4 146.8(7) . 11_556 ?
O2 Eu1 O4 122.5(7) . 11_556 ?
O2 Eu1 O4 91.4(7) 10_556 11_556 ?
O4 Eu1 O4 32.1(12) 2 11_556 ?
O1 Eu1 O3 75.7(4) . . ?
O2 Eu1 O3 72.3(4) . . ?
O2 Eu1 O3 140.9(4) 10_556 . ?
O4 Eu1 O3 71.3(8) 2 . ?
O4 Eu1 O3 90.2(7) 11_556 . ?
O1 Eu1 O3 75.7(4) . 10_556 ?
O2 Eu1 O3 140.9(4) . 10_556 ?
O2 Eu1 O3 72.3(4) 10_556 10_556 ?
O4 Eu1 O3 90.2(7) 2 10_556 ?
O4 Eu1 O3 71.3(8) 11_556 10_556 ?
O3 Eu1 O3 71.3(5) . 10_556 ?
O1 Eu1 O5 122.8(5) . . ?
O2 Eu1 O5 77.4(3) . . ?
O2 Eu1 O5 77.4(3) 10_556 . ?
O4 Eu1 O5 86.8(9) 2 . ?
O4 Eu1 O5 86.8(9) 11_556 . ?
O3 Eu1 O5 141.7(3) . . ?
O3 Eu1 O5 141.7(3) 10_556 . ?
O1 Eu1 C1 71.0(2) . 10_556 ?
O2 Eu1 C1 116.3(6) . 10_556 ?
O2 Eu1 C1 20.1(5) 10_556 10_556 ?
O4 Eu1 C1 138.9(7) 2 10_556 ?
O4 Eu1 C1 109.9(7) 11_556 10_556 ?
O3 Eu1 C1 143.6(4) . 10_556 ?
O3 Eu1 C1 86.3(3) 10_556 10_556 ?
O5 Eu1 C1 71.8(4) . 10_556 ?
O1 Eu1 C1 71.0(2) . . ?
O2 Eu1 C1 20.1(5) . . ?
O2 Eu1 C1 116.3(6) 10_556 . ?
O4 Eu1 C1 109.9(7) 2 . ?
O4 Eu1 C1 138.9(7) 11_556 . ?
O3 Eu1 C1 86.3(3) . . ?
O3 Eu1 C1 143.6(4) 10_556 . ?
O5 Eu1 C1 71.8(4) . . ?
C1 Eu1 C1 96.4(6) 10_556 . ?
O1 Eu1 Eu1 30.0 . 3_665 ?
O2 Eu1 Eu1 93.1(3) . 3_665 ?
O2 Eu1 Eu1 93.1(3) 10_556 3_665 ?
O4 Eu1 Eu1 119.3(7) 2 3_665 ?
O4 Eu1 Eu1 119.3(7) 11_556 3_665 ?
O3 Eu1 Eu1 53.1(3) . 3_665 ?
O3 Eu1 Eu1 53.1(3) 10_556 3_665 ?
O5 Eu1 Eu1 152.8(5) . 3_665 ?
C1 Eu1 Eu1 90.5(2) 10_556 3_665 ?
C1 Eu1 Eu1 90.5(2) . 3_665 ?
O1 Eu1 Eu1 30.0 . 2_655 ?
O2 Eu1 Eu1 72.9(4) . 2_655 ?
O2 Eu1 Eu1 72.9(4) 10_556 2_655 ?
O4 Eu1 Eu1 163.9(6) 2 2_655 ?
O4 Eu1 Eu1 163.9(6) 11_556 2_655 ?
O3 Eu1 Eu1 100.0(3) . 2_655 ?
O3 Eu1 Eu1 100.0(3) 10_556 2_655 ?
O5 Eu1 Eu1 92.8(5) . 2_655 ?
C1 Eu1 Eu1 55.0(3) 10_556 2_655 ?
C1 Eu1 Eu1 55.0(3) . 2_655 ?
Eu1 Eu1 Eu1 60.0 3_665 2_655 ?
Eu1 O1 Eu1 120.0 . 2_655 ?
Eu1 O1 Eu1 120.0 . 3_665 ?
Eu1 O1 Eu1 120.0 2_655 3_665 ?
C1 O2 Eu1 118.9(10) . . ?
C1 O3 Eu1 135.7(8) 3_665 . ?
O2 C1 O3 124.2(12) . 2_655 ?
O2 C1 C2 119.3(13) . . ?
O3 C1 C2 116.4(17) 2_655 . ?
O2 C1 Eu1 40.9(7) . . ?
O3 C1 Eu1 83.3(8) 2_655 . ?
C2 C1 Eu1 160.2(12) . . ?
C6 C2 C3 119.4(9) . . ?
C6 C2 C1 120.3(12) . . ?
C3 C2 C1 120.3(12) . . ?
C4 C3 C2 121.8(11) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.3(12) . 7_655 ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 7_655 . ?
C4 C5 C5 120.3(11) 7_655 7_655 ?
C4 C5 C6 121.4(10) 7_655 . ?
C5 C5 C6 118.3(12) 7_655 . ?
C2 C6 C5 120.8(12) . . ?
C2 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O4 O4 Eu1 73.9(6) 10_556 3 ?

_refine_diff_density_max         1.877
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.207



####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1962604'
loop_
_audit_author_name
_audit_author_address
EuMOF
;Jinan University
China
;
_audit_update_record             
;
2019-10-30 deposited with the CCDC.	2020-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 Eu O5.73'
_chemical_formula_weight         393.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

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

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

_cell_length_a                   10.55890(10)
_cell_length_b                   10.55890(10)
_cell_length_c                   24.8011(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2394.63(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    299.1(2)
_cell_measurement_reflns_used    7970
_cell_measurement_theta_min      4.8230
_cell_measurement_theta_max      77.0230

_exptl_crystal_description       hexagon
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             1121
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    28.269
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.10642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      299.0(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11878
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         4.836
_diffrn_reflns_theta_max         77.955
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1736
_reflns_number_gt                1671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1087P)²+12.5311P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1736
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1958
_refine_ls_wR_factor_gt          0.1944
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.41456(7) 0.24429(7) 0.250000 0.0462(3) Uani 1 2 d S T P . .
O1 O 0.666667 0.333333 0.250000 0.035(2) Uani 1 6 d S T P . .
O3 O 0.5118(16) 0.4571(12) 0.3063(3) 0.115(4) Uani 1 1 d . . . . .
O2 O 0.4365(12) 0.1721(12) 0.3378(4) 0.116(4) Uani 1 1 d . . . . .
C1 C 0.602(2) 0.5080(14) 0.3441(4) 0.085(4) Uani 1 1 d . . . . .
C2 C 0.5433(13) 0.4997(10) 0.4010(4) 0.064(2) Uani 1 1 d . . . . .
C3 C 0.3924(14) 0.4534(15) 0.4082(5) 0.081(3) Uani 1 1 d . . . . .
H3 H 0.331486 0.425929 0.378227 0.098 Uiso 1 1 calc R U . . .
C4 C 0.3358(14) 0.4484(15) 0.4571(4) 0.079(3) Uani 1 1 d . . . . .
H4 H 0.238874 0.425157 0.460607 0.094 Uiso 1 1 calc R U . . .
C5 C 0.4248(11) 0.4786(12) 0.5031(4) 0.061(2) Uani 1 1 d . . . . .
C6 C 0.6318(15) 0.5309(12) 0.4430(4) 0.067(2) Uani 1 1 d . . . . .
H6 H 0.729557 0.558576 0.437834 0.080 Uiso 1 1 calc R U . . .
O5 O 0.230(2) -0.010(2) 0.250000 0.099(5) Uiso 0.7 2 d S . P . .
O4 O 0.226(3) 0.284(2) 0.2247(8) 0.075(5) Uiso 0.35 1 d . . P . .


_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
Eu1 O4 2.31(2) . ?
Eu1 O4 2.31(2) 10_556 ?
Eu1 O1 2.3383(6) . ?
Eu1 O2 2.356(9) . ?
Eu1 O2 2.356(9) 10_556 ?
Eu1 O3 2.397(9) 10_556 ?
Eu1 O3 2.397(9) . ?
Eu1 O5 2.40(2) . ?
Eu1 C1 3.149(15) 11_656 ?
Eu1 C1 3.149(15) 2_655 ?
Eu1 Eu1 4.0500(11) 3_665 ?
Eu1 Eu1 4.0500(11) 2_655 ?
O3 C1 1.253(19) . ?
O2 C1 1.234(19) 2_655 ?
C1 C2 1.529(13) . ?
C2 C6 1.326(15) . ?
C2 C3 1.425(17) . ?
C3 C4 1.340(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(14) . ?
C4 H4 0.9300 . ?
C5 C5 1.425(19) 7_666 ?
C5 C6 1.448(13) 7_666 ?
C6 H6 0.9300 . ?
O4 O4 1.26(4) 10_556 ?

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
O4 Eu1 O4 31.6(10) . 10_556 ?
O4 Eu1 O1 146.7(6) . . ?
O4 Eu1 O1 146.7(6) 10_556 . ?
O4 Eu1 O2 122.8(6) . . ?
O4 Eu1 O2 92.2(6) 10_556 . ?
O1 Eu1 O2 81.6(3) . . ?
O4 Eu1 O2 92.2(6) . 10_556 ?
O4 Eu1 O2 122.8(6) 10_556 10_556 ?
O1 Eu1 O2 81.6(3) . 10_556 ?
O2 Eu1 O2 135.1(7) . 10_556 ?
O4 Eu1 O3 71.2(7) . 10_556 ?
O4 Eu1 O3 89.6(6) 10_556 10_556 ?
O1 Eu1 O3 75.8(3) . 10_556 ?
O2 Eu1 O3 140.9(4) . 10_556 ?
O2 Eu1 O3 72.5(4) 10_556 10_556 ?
O4 Eu1 O3 89.6(6) . . ?
O4 Eu1 O3 71.2(7) 10_556 . ?
O1 Eu1 O3 75.8(3) . . ?
O2 Eu1 O3 72.5(4) . . ?
O2 Eu1 O3 140.9(4) 10_556 . ?
O3 Eu1 O3 71.2(4) 10_556 . ?
O4 Eu1 O5 84.8(8) . . ?
O4 Eu1 O5 84.8(8) 10_556 . ?
O1 Eu1 O5 125.1(5) . . ?
O2 Eu1 O5 78.2(3) . . ?
O2 Eu1 O5 78.2(3) 10_556 . ?
O3 Eu1 O5 140.8(3) 10_556 . ?
O3 Eu1 O5 140.8(3) . . ?
O4 Eu1 C1 110.6(6) . 11_656 ?
O4 Eu1 C1 139.0(6) 10_556 11_656 ?
O1 Eu1 C1 70.9(2) . 11_656 ?
O2 Eu1 C1 115.5(5) . 11_656 ?
O2 Eu1 C1 20.0(4) 10_556 11_656 ?
O3 Eu1 C1 86.7(3) 10_556 11_656 ?
O3 Eu1 C1 143.7(4) . 11_656 ?
O5 Eu1 C1 73.1(4) . 11_656 ?
O4 Eu1 C1 139.0(6) . 2_655 ?
O4 Eu1 C1 110.6(6) 10_556 2_655 ?
O1 Eu1 C1 70.9(2) . 2_655 ?
O2 Eu1 C1 20.0(4) . 2_655 ?
O2 Eu1 C1 115.5(5) 10_556 2_655 ?
O3 Eu1 C1 143.7(4) 10_556 2_655 ?
O3 Eu1 C1 86.7(3) . 2_655 ?
O5 Eu1 C1 73.1(4) . 2_655 ?
C1 Eu1 C1 95.7(6) 11_656 2_655 ?
O4 Eu1 Eu1 119.1(6) . 3_665 ?
O4 Eu1 Eu1 119.1(6) 10_556 3_665 ?
O1 Eu1 Eu1 30.0 . 3_665 ?
O2 Eu1 Eu1 92.9(3) . 3_665 ?
O2 Eu1 Eu1 92.9(3) 10_556 3_665 ?
O3 Eu1 Eu1 53.1(3) 10_556 3_665 ?
O3 Eu1 Eu1 53.1(3) . 3_665 ?
O5 Eu1 Eu1 155.1(5) . 3_665 ?
C1 Eu1 Eu1 90.5(2) 11_656 3_665 ?
C1 Eu1 Eu1 90.5(2) 2_655 3_665 ?
O4 Eu1 Eu1 164.2(5) . 2_655 ?
O4 Eu1 Eu1 164.2(5) 10_556 2_655 ?
O1 Eu1 Eu1 30.0 . 2_655 ?
O2 Eu1 Eu1 72.4(4) . 2_655 ?
O2 Eu1 Eu1 72.4(4) 10_556 2_655 ?
O3 Eu1 Eu1 100.1(3) 10_556 2_655 ?
O3 Eu1 Eu1 100.1(3) . 2_655 ?
O5 Eu1 Eu1 95.1(5) . 2_655 ?
C1 Eu1 Eu1 54.8(3) 11_656 2_655 ?
C1 Eu1 Eu1 54.8(3) 2_655 2_655 ?
Eu1 Eu1 Eu1 60.0 3_665 2_655 ?
Eu1 O1 Eu1 120.0 2_655 3_665 ?
Eu1 O1 Eu1 120.0 2_655 . ?
Eu1 O1 Eu1 120.0 3_665 . ?
C1 O3 Eu1 135.6(8) . . ?
C1 O2 Eu1 119.2(10) 2_655 . ?
O2 C1 O3 123.6(12) 3_665 . ?
O2 C1 C2 118.7(12) 3_665 . ?
O3 C1 C2 117.7(15) . . ?
O2 C1 Eu1 40.8(7) 3_665 3_665 ?
O3 C1 Eu1 82.9(8) . 3_665 ?
C2 C1 Eu1 159.4(11) . 3_665 ?
C6 C2 C3 121.0(9) . . ?
C6 C2 C1 119.6(12) . . ?
C3 C2 C1 119.3(11) . . ?
C4 C3 C2 121.8(11) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.3(11) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C5 119.8(11) . 7_666 ?
C4 C5 C6 121.7(10) . 7_666 ?
C5 C5 C6 118.5(11) 7_666 7_666 ?
C2 C6 C5 119.5(11) . 7_666 ?
C2 C6 H6 120.3 . . ?
C5 C6 H6 120.3 7_666 . ?
O4 O4 Eu1 74.2(5) 10_556 . ?

_refine_diff_density_max         1.548
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.167



