# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1964642'
loop_
_audit_author_name
_audit_author_address
'Bing Liu'
;Shaanxi University of Sciences and Technology
China
;
_audit_update_record             
;
2019-11-09 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H8 Cl O5 Tb'
_chemical_formula_sum            'C12 H8 Cl O5 Tb'
_chemical_formula_weight         426.55

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.1208(7)
_cell_length_b                   12.8198(7)
_cell_length_c                   7.1542(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.860(5)
_cell_angle_gamma                90
_cell_volume                     1181.83(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1730
_cell_measurement_theta_min      4.8600
_cell_measurement_theta_max      71.3310

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    31.661
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.09480
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         ?
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3956
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         7.438
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_full        66.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2090
_reflns_number_gt                1692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1030P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2090
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1542
_refine_ls_wR_factor_gt          0.1415
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Tb1 Tb 0.41622(3) 0.37606(4) 0.19905(7) 0.0175(2) Uani 1 1 d . . . . .
Cl1 Cl 0.51213(17) 0.28543(17) -0.0818(3) 0.0275(5) Uani 1 1 d . . . . .
O11 O 0.2740(5) 0.2737(6) 0.0733(10) 0.0294(15) Uani 1 1 d . . . . .
O12 O 0.3290(5) 0.1334(5) -0.0572(10) 0.0243(14) Uani 1 1 d . . . . .
O21 O -0.4142(5) 0.0692(5) -0.2278(9) 0.0248(14) Uani 1 1 d . . . . .
O22 O -0.3563(5) -0.0212(6) -0.4510(10) 0.0305(15) Uani 1 1 d . . . . .
C11 C 0.1501(7) 0.1498(9) -0.0802(14) 0.030(2) Uani 1 1 d . . . . .
C12 C 0.0650(8) 0.2002(9) -0.0425(15) 0.032(2) Uani 1 1 d . . . . .
H12 H 0.0738 0.2617 0.0276 0.038 Uiso 1 1 calc R U . . .
C13 C -0.0375(8) 0.1611(8) -0.1080(14) 0.024(2) Uani 1 1 d . . . . .
C14 C -0.0483(8) 0.0683(8) -0.2126(14) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.0383(8) 0.0151(9) -0.2496(15) 0.031(2) Uani 1 1 d . . . . .
H15 H 0.0301 -0.0471 -0.3178 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1363(7) 0.0548(9) -0.1850(14) 0.030(2) Uani 1 1 d . . . . .
H16 H 0.1940 0.0191 -0.2100 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2592(7) 0.1899(8) -0.0154(13) 0.025(2) Uani 1 1 d . . . . .
C21 C -0.2333(7) 0.0793(10) -0.2402(14) 0.031(2) Uani 1 1 d . . . . .
C22 C -0.2232(8) 0.1753(10) -0.1261(15) 0.036(3) Uani 1 1 d . . . . .
H22 H -0.2808 0.2086 -0.0953 0.043 Uiso 1 1 calc R U . . .
C23 C -0.1241(8) 0.2136(9) -0.0668(16) 0.034(2) Uani 1 1 d . . . . .
H23 H -0.1147 0.2756 0.0018 0.041 Uiso 1 1 calc R U . . .
C24 C -0.1503(7) 0.0296(9) -0.2804(14) 0.028(2) Uani 1 1 d . . . . .
H24 H -0.1594 -0.0309 -0.3534 0.034 Uiso 1 1 calc R U . . .
C25 C -0.3422(6) 0.0401(7) -0.3121(12) 0.0170(16) Uani 1 1 d . . . . .
O1W O 0.3984(6) 0.5458(6) 0.3296(10) 0.0318(15) Uani 1 1 d . . . . .
H1WA H 0.3852 0.5900 0.2398 0.048 Uiso 1 1 d R U . . .
H1WB H 0.4547 0.5623 0.4035 0.048 Uiso 1 1 d 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
Tb1 O22 2.230(7) 2_554 ?
Tb1 O12 2.262(6) 4_566 ?
Tb1 O21 2.298(6) 4_666 ?
Tb1 O11 2.320(7) . ?
Tb1 O1W 2.397(7) . ?
Tb1 Cl1 2.754(2) 4_566 ?
Tb1 Cl1 2.815(2) . ?
Cl1 Tb1 2.754(2) 4_565 ?
O11 C17 1.244(13) . ?
O12 C17 1.247(12) . ?
O12 Tb1 2.262(6) 4_565 ?
O21 C25 1.269(10) . ?
O21 Tb1 2.298(6) 4_465 ?
O22 C25 1.254(11) . ?
O22 Tb1 2.230(7) 2_544 ?
C11 C12 1.361(16) . ?
C11 C16 1.424(16) . ?
C11 C17 1.509(13) . ?
C12 C13 1.430(14) . ?
C13 C23 1.399(14) . ?
C13 C14 1.398(15) . ?
C14 C15 1.393(15) . ?
C14 C24 1.424(14) . ?
C15 C16 1.379(14) . ?
C21 C24 1.340(15) . ?
C21 C22 1.468(17) . ?
C21 C25 1.510(12) . ?
C22 C23 1.380(14) . ?

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
O22 Tb1 O12 119.4(3) 2_554 4_566 ?
O22 Tb1 O21 100.5(2) 2_554 4_666 ?
O12 Tb1 O21 116.7(2) 4_566 4_666 ?
O22 Tb1 O11 83.6(3) 2_554 . ?
O12 Tb1 O11 77.4(2) 4_566 . ?
O21 Tb1 O11 159.2(2) 4_666 . ?
O22 Tb1 O1W 74.2(3) 2_554 . ?
O12 Tb1 O1W 69.4(2) 4_566 . ?
O21 Tb1 O1W 78.2(3) 4_666 . ?
O11 Tb1 O1W 122.3(3) . . ?
O22 Tb1 Cl1 162.1(2) 2_554 4_566 ?
O12 Tb1 Cl1 76.34(18) 4_566 4_566 ?
O21 Tb1 Cl1 77.35(18) 4_666 4_566 ?
O11 Tb1 Cl1 92.5(2) . 4_566 ?
O1W Tb1 Cl1 121.90(19) . 4_566 ?
O22 Tb1 Cl1 79.26(19) 2_554 . ?
O12 Tb1 Cl1 152.52(18) 4_566 . ?
O21 Tb1 Cl1 75.22(17) 4_666 . ?
O11 Tb1 Cl1 85.69(17) . . ?
O1W Tb1 Cl1 137.94(18) . . ?
Cl1 Tb1 Cl1 83.01(4) 4_566 . ?
Tb1 Cl1 Tb1 119.92(8) 4_565 . ?
C17 O11 Tb1 136.3(6) . . ?
C17 O12 Tb1 135.8(6) . 4_565 ?
C25 O21 Tb1 139.2(6) . 4_465 ?
C25 O22 Tb1 168.1(6) . 2_544 ?
C12 C11 C16 118.9(9) . . ?
C12 C11 C17 122.9(10) . . ?
C16 C11 C17 118.2(9) . . ?
C11 C12 C13 121.7(10) . . ?
C23 C13 C14 121.2(10) . . ?
C23 C13 C12 120.9(9) . . ?
C14 C13 C12 117.9(9) . . ?
C15 C14 C13 121.0(9) . . ?
C15 C14 C24 120.8(9) . . ?
C13 C14 C24 118.2(9) . . ?
C16 C15 C14 119.9(10) . . ?
C15 C16 C11 120.7(10) . . ?
O11 C17 O12 124.9(9) . . ?
O11 C17 C11 119.9(9) . . ?
O12 C17 C11 115.2(9) . . ?
C24 C21 C22 121.8(9) . . ?
C24 C21 C25 121.6(10) . . ?
C22 C21 C25 116.7(9) . . ?
C23 C22 C21 116.8(9) . . ?
C22 C23 C13 121.3(10) . . ?
C21 C24 C14 120.7(10) . . ?
O22 C25 O21 123.3(8) . . ?
O22 C25 C21 117.9(8) . . ?
O21 C25 C21 118.8(8) . . ?

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
C16 C11 C12 C13 -1.0(16) . . . . ?
C17 C11 C12 C13 179.2(9) . . . . ?
C11 C12 C13 C23 179.6(11) . . . . ?
C11 C12 C13 C14 0.2(16) . . . . ?
C23 C13 C14 C15 -178.6(10) . . . . ?
C12 C13 C14 C15 0.8(15) . . . . ?
C23 C13 C14 C24 1.4(15) . . . . ?
C12 C13 C14 C24 -179.2(9) . . . . ?
C13 C14 C15 C16 -0.9(16) . . . . ?
C24 C14 C15 C16 179.1(10) . . . . ?
C14 C15 C16 C11 0.1(16) . . . . ?
C12 C11 C16 C15 0.9(16) . . . . ?
C17 C11 C16 C15 -179.3(9) . . . . ?
Tb1 O11 C17 O12 2.3(16) . . . . ?
Tb1 O11 C17 C11 -177.8(7) . . . . ?
Tb1 O12 C17 O11 -87.6(12) 4_565 . . . ?
Tb1 O12 C17 C11 92.5(11) 4_565 . . . ?
C12 C11 C17 O11 -1.6(16) . . . . ?
C16 C11 C17 O11 178.6(9) . . . . ?
C12 C11 C17 O12 178.3(10) . . . . ?
C16 C11 C17 O12 -1.5(14) . . . . ?
C24 C21 C22 C23 1.9(17) . . . . ?
C25 C21 C22 C23 -177.4(10) . . . . ?
C21 C22 C23 C13 -2.3(17) . . . . ?
C14 C13 C23 C22 0.7(17) . . . . ?
C12 C13 C23 C22 -178.7(10) . . . . ?
C22 C21 C24 C14 0.2(16) . . . . ?
C25 C21 C24 C14 179.4(9) . . . . ?
C15 C14 C24 C21 178.2(10) . . . . ?
C13 C14 C24 C21 -1.8(15) . . . . ?
Tb1 O22 C25 O21 13(4) 2_544 . . . ?
Tb1 O22 C25 C21 -168(3) 2_544 . . . ?
Tb1 O21 C25 O22 -43.4(14) 4_465 . . . ?
Tb1 O21 C25 C21 137.9(8) 4_465 . . . ?
C24 C21 C25 O22 -19.5(14) . . . . ?
C22 C21 C25 O22 159.7(9) . . . . ?
C24 C21 C25 O21 159.2(9) . . . . ?
C22 C21 C25 O21 -21.5(13) . . . . ?

_refine_diff_density_max         3.032
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.262

####################################################################### 
# 
# 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_14_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1964644'
loop_
_audit_author_name
_audit_author_address
'Bing Liu'
;Shaanxi University of Sciences and Technology
China
;
_audit_update_record             
;
2019-11-09 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H10 Cl O5 Tb'
_chemical_formula_sum            'C14 H10 Cl O5 Tb'
_chemical_formula_weight         452.59

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.938(4)
_cell_length_b                   12.945(4)
_cell_length_c                   7.130(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.171(7)
_cell_angle_gamma                90.00
_cell_volume                     1375.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8233
_cell_measurement_theta_min      2.965
_cell_measurement_theta_max      68.6255

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    27.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2997
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7407
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         8.93
_diffrn_reflns_theta_max         63.66
_reflns_number_total             2125
_reflns_number_gt                2092
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1823P)²+3.8789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2125
_refine_ls_number_parameters     191
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2061
_refine_ls_wR_factor_gt          0.2052
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.92715(3) 0.12199(4) 0.21660(6) 0.0144(4) Uani 1 1 d . . .
Cl1 Cl 1.00767(11) 0.28356(13) 0.4180(2) 0.0209(5) Uani 1 1 d . . .
C11 C 0.6891(5) 0.3245(6) -0.0345(10) 0.0186(15) Uani 1 1 d . . .
C12 C 0.6245(5) 0.2492(6) -0.0113(10) 0.0217(16) Uani 1 1 d . . .
H12A H 0.6421 0.1847 0.0432 0.026 Uiso 1 1 calc R . .
C13 C 0.5353(5) 0.2666(6) -0.0661(11) 0.0219(16) Uani 1 1 d . . .
H13A H 0.4924 0.2134 -0.0535 0.026 Uiso 1 1 calc R . .
C14 C 0.5083(6) 0.3618(6) -0.1396(12) 0.0209(18) Uani 1 1 d . . .
C15 C 0.5718(5) 0.4388(6) -0.1590(12) 0.0217(16) Uani 1 1 d . . .
H15A H 0.5536 0.5043 -0.2081 0.026 Uiso 1 1 calc R . .
C16 C 0.6619(5) 0.4203(6) -0.1068(10) 0.0183(15) Uani 1 1 d . . .
H16A H 0.7050 0.4732 -0.1205 0.022 Uiso 1 1 calc R . .
C17 C 0.7856(5) 0.3037(6) 0.0170(10) 0.0201(15) Uani 1 1 d . . .
C21 C 0.2297(5) 0.4314(5) -0.2902(10) 0.0167(14) Uani 1 1 d . . .
C22 C 0.2532(6) 0.3549(7) -0.1517(13) 0.0207(18) Uani 1 1 d U . .
H22A H 0.2082 0.3200 -0.0885 0.025 Uiso 1 1 calc R . .
C23 C 0.3430(5) 0.3326(6) -0.1112(11) 0.0256(17) Uani 1 1 d . . .
H23A H 0.3588 0.2806 -0.0208 0.031 Uiso 1 1 calc R . .
C24 C 0.4104(6) 0.3826(5) -0.1966(13) 0.0195(19) Uani 1 1 d . . .
C25 C 0.3861(5) 0.4560(7) -0.3332(11) 0.0258(17) Uani 1 1 d . . .
H25A H 0.4313 0.4903 -0.3969 0.031 Uiso 1 1 calc R . .
C26 C 0.2976(6) 0.4791(7) -0.3765(12) 0.0273(18) Uani 1 1 d . . .
H26A H 0.2827 0.5300 -0.4696 0.033 Uiso 1 1 calc R . .
C27 C 0.1347(4) 0.4600(5) -0.3373(9) 0.0150(14) Uani 1 1 d . . .
O11 O 0.8070(3) 0.2205(4) 0.1030(7) 0.0200(11) Uani 1 1 d . . .
O12 O 0.8424(5) 0.3693(4) -0.0334(9) 0.0216(14) Uani 1 1 d . . .
O21 O 0.0759(3) 0.4271(5) -0.2350(7) 0.0192(12) Uani 1 1 d . . .
O22 O 0.1162(3) 0.5155(4) -0.4799(7) 0.0206(11) Uani 1 1 d . . .
O1W O 0.9156(4) -0.0461(4) 0.3490(7) 0.0262(12) Uani 1 1 d . . .
H1WA H 0.8922 -0.0882 0.2635 0.039 Uiso 1 1 d R . .
H1WB H 0.8814 -0.0435 0.4428 0.039 Uiso 1 1 d R . .


_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 O22 2.238(5) 2_644 ?
Tb1 O12 2.263(7) 4_566 ?
Tb1 O11 2.301(5) . ?
Tb1 O21 2.313(5) 4_666 ?
Tb1 O1W 2.383(5) . ?
Tb1 Cl1 2.7625(17) . ?
Tb1 Cl1 2.8013(17) 4_565 ?
Cl1 Tb1 2.8013(17) 4_566 ?
C11 C12 1.389(11) . ?
C11 C16 1.393(12) . ?
C11 C17 1.486(10) . ?
C12 C13 1.380(11) . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(12) . ?
C13 H13A 0.9500 . ?
C14 C15 1.390(12) . ?
C14 C24 1.513(13) . ?
C15 C16 1.390(11) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 O12 1.270(10) . ?
C17 O11 1.269(9) . ?
C21 C26 1.372(12) . ?
C21 C22 1.424(11) . ?
C21 C27 1.481(9) . ?
C22 C23 1.381(12) . ?
C22 H22A 0.9500 . ?
C23 C24 1.376(12) . ?
C23 H23A 0.9500 . ?
C24 C25 1.389(12) . ?
C25 C26 1.369(12) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 O22 1.259(9) . ?
C27 O21 1.256(9) . ?
O12 Tb1 2.263(7) 4_565 ?
O21 Tb1 2.313(5) 4_465 ?
O22 Tb1 2.238(5) 2_654 ?
O1W H1WA 0.8717 . ?
O1W H1WB 0.8715 . ?

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
O22 Tb1 O12 118.5(2) 2_644 4_566 ?
O22 Tb1 O11 84.26(18) 2_644 . ?
O12 Tb1 O11 77.4(2) 4_566 . ?
O22 Tb1 O21 99.53(19) 2_644 4_666 ?
O12 Tb1 O21 118.9(2) 4_566 4_666 ?
O11 Tb1 O21 157.14(19) . 4_666 ?
O22 Tb1 O1W 73.22(19) 2_644 . ?
O12 Tb1 O1W 70.90(18) 4_566 . ?
O11 Tb1 O1W 124.63(19) . . ?
O21 Tb1 O1W 77.7(2) 4_666 . ?
O22 Tb1 Cl1 161.70(14) 2_644 . ?
O12 Tb1 Cl1 78.46(15) 4_566 . ?
O11 Tb1 Cl1 93.58(13) . . ?
O21 Tb1 Cl1 75.72(16) 4_666 . ?
O1W Tb1 Cl1 121.78(14) . . ?
O22 Tb1 Cl1 79.18(14) 2_644 4_565 ?
O12 Tb1 Cl1 150.75(13) 4_566 4_565 ?
O11 Tb1 Cl1 81.82(13) . 4_565 ?
O21 Tb1 Cl1 76.85(14) 4_666 4_565 ?
O1W Tb1 Cl1 138.34(14) . 4_565 ?
Cl1 Tb1 Cl1 82.52(4) . 4_565 ?
Tb1 Cl1 Tb1 122.06(6) . 4_566 ?
C12 C11 C16 118.8(7) . . ?
C12 C11 C17 120.9(7) . . ?
C16 C11 C17 120.3(7) . . ?
C13 C12 C11 121.1(7) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C14 C13 C12 120.0(8) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C15 119.5(8) . . ?
C13 C14 C24 120.6(8) . . ?
C15 C14 C24 119.9(7) . . ?
C16 C15 C14 120.3(8) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C11 120.2(7) . . ?
C15 C16 H16A 119.9 . . ?
C11 C16 H16A 119.9 . . ?
O12 C17 O11 123.6(7) . . ?
O12 C17 C11 117.7(7) . . ?
O11 C17 C11 118.6(7) . . ?
C26 C21 C22 118.1(7) . . ?
C26 C21 C27 120.9(6) . . ?
C22 C21 C27 121.1(6) . . ?
C23 C22 C21 118.5(7) . . ?
C23 C22 H22A 120.7 . . ?
C21 C22 H22A 120.7 . . ?
C22 C23 C24 122.6(8) . . ?
C22 C23 H23A 118.7 . . ?
C24 C23 H23A 118.7 . . ?
C23 C24 C25 118.1(8) . . ?
C23 C24 C14 121.4(8) . . ?
C25 C24 C14 120.5(8) . . ?
C26 C25 C24 120.4(8) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C25 C26 C21 122.3(8) . . ?
C25 C26 H26A 118.9 . . ?
C21 C26 H26A 118.9 . . ?
O22 C27 O21 122.8(6) . . ?
O22 C27 C21 118.4(6) . . ?
O21 C27 C21 118.8(6) . . ?
C17 O11 Tb1 143.4(5) . . ?
C17 O12 Tb1 132.8(5) . 4_565 ?
C27 O21 Tb1 135.3(4) . 4_465 ?
C27 O22 Tb1 174.2(5) . 2_654 ?
Tb1 O1W H1WA 109.3 . . ?
Tb1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 109.4 . . ?

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
O22 Tb1 Cl1 Tb1 146.3(4) 2_644 . . 4_566 ?
O12 Tb1 Cl1 Tb1 -12.70(16) 4_566 . . 4_566 ?
O11 Tb1 Cl1 Tb1 63.71(14) . . . 4_566 ?
O21 Tb1 Cl1 Tb1 -136.77(15) 4_666 . . 4_566 ?
O1W Tb1 Cl1 Tb1 -71.41(18) . . . 4_566 ?
Cl1 Tb1 Cl1 Tb1 144.97(7) 4_565 . . 4_566 ?
C16 C11 C12 C13 2.8(11) . . . . ?
C17 C11 C12 C13 -177.3(7) . . . . ?
C11 C12 C13 C14 -2.3(12) . . . . ?
C12 C13 C14 C15 0.6(12) . . . . ?
C12 C13 C14 C24 -178.8(7) . . . . ?
C13 C14 C15 C16 0.6(12) . . . . ?
C24 C14 C15 C16 180.0(7) . . . . ?
C14 C15 C16 C11 -0.1(12) . . . . ?
C12 C11 C16 C15 -1.6(11) . . . . ?
C17 C11 C16 C15 178.5(7) . . . . ?
C12 C11 C17 O12 169.6(7) . . . . ?
C16 C11 C17 O12 -10.5(11) . . . . ?
C12 C11 C17 O11 -8.2(11) . . . . ?
C16 C11 C17 O11 171.7(7) . . . . ?
C26 C21 C22 C23 0.0(12) . . . . ?
C27 C21 C22 C23 -178.9(7) . . . . ?
C21 C22 C23 C24 1.3(13) . . . . ?
C22 C23 C24 C25 -2.2(13) . . . . ?
C22 C23 C24 C14 175.6(8) . . . . ?
C13 C14 C24 C23 28.1(12) . . . . ?
C15 C14 C24 C23 -151.2(8) . . . . ?
C13 C14 C24 C25 -154.1(8) . . . . ?
C15 C14 C24 C25 26.5(12) . . . . ?
C23 C24 C25 C26 1.8(13) . . . . ?
C14 C24 C25 C26 -176.1(8) . . . . ?
C24 C25 C26 C21 -0.6(14) . . . . ?
C22 C21 C26 C25 -0.3(13) . . . . ?
C27 C21 C26 C25 178.6(7) . . . . ?
C26 C21 C27 O22 12.2(10) . . . . ?
C22 C21 C27 O22 -169.0(7) . . . . ?
C26 C21 C27 O21 -168.7(7) . . . . ?
C22 C21 C27 O21 10.2(10) . . . . ?
O12 C17 O11 Tb1 -2.8(13) . . . . ?
C11 C17 O11 Tb1 174.9(5) . . . . ?
O22 Tb1 O11 C17 -108.6(8) 2_644 . . . ?
O12 Tb1 O11 C17 130.5(8) 4_566 . . . ?
O21 Tb1 O11 C17 -7.7(11) 4_666 . . . ?
O1W Tb1 O11 C17 -173.7(7) . . . . ?
Cl1 Tb1 O11 C17 53.1(8) . . . . ?
Cl1 Tb1 O11 C17 -28.8(8) 4_565 . . . ?
O11 C17 O12 Tb1 81.6(9) . . . 4_565 ?
C11 C17 O12 Tb1 -96.0(8) . . . 4_565 ?
O22 C27 O21 Tb1 32.2(11) . . . 4_465 ?
C21 C27 O21 Tb1 -146.9(6) . . . 4_465 ?
O21 C27 O22 Tb1 38(5) . . . 2_654 ?
C21 C27 O22 Tb1 -143(4) . . . 2_654 ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        63.66
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         4.450
_refine_diff_density_min         -2.720
_refine_diff_density_rms         0.389
####################################################################### 
# 
# 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_14_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1964643'
loop_
_audit_author_name
_audit_author_address
'Bing Liu'
;Shaanxi University of Sciences and Technology
China
;
_audit_update_record             
;
2019-11-09 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H10 Cl Eu O5'
_chemical_formula_weight         445.63

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.0375(7)
_cell_length_b                   12.9678(6)
_cell_length_c                   7.1470(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.3010(10)
_cell_angle_gamma                90
_cell_volume                     1389.76(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      3.139
_cell_measurement_theta_max      26.415

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    4.722
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5439
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30500
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         4.077
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2452
_reflns_number_gt                2356
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0237P)²+1.6510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2452
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0148
_refine_ls_wR_factor_ref         0.0406
_refine_ls_wR_factor_gt          0.0399
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_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 0.92703(2) 0.12139(2) 0.21671(2) 0.00712(7) Uani 1 1 d . . . . .
Cl1 Cl 1.00905(4) 0.28352(4) 0.41941(8) 0.01366(13) Uani 1 1 d . . . . .
C11 C 0.31175(15) -0.17548(18) -0.4662(3) 0.0117(5) Uani 1 1 d . . . . .
C12 C 0.33883(16) -0.08019(19) -0.3928(3) 0.0136(5) Uani 1 1 d . . . . .
H12 H 0.2958 -0.0280 -0.3763 0.016 Uiso 1 1 calc R U . . .
C13 C 0.42798(16) -0.06093(19) -0.3436(4) 0.0144(5) Uani 1 1 d . . . . .
H13 H 0.4456 0.0052 -0.2970 0.017 Uiso 1 1 calc R U . . .
C14 C 0.49288(16) -0.13748(19) -0.3614(3) 0.0133(5) Uani 1 1 d . . . . .
C15 C 0.46473(16) -0.23247(19) -0.4348(3) 0.0155(5) Uani 1 1 d . . . . .
H15 H 0.5074 -0.2855 -0.4483 0.019 Uiso 1 1 calc R U . . .
C16 C 0.37563(16) -0.25115(19) -0.4885(3) 0.0152(5) Uani 1 1 d . . . . .
H16 H 0.3581 -0.3160 -0.5408 0.018 Uiso 1 1 calc R U . . .
C17 C 0.21489(15) -0.19676(18) -0.5163(3) 0.0117(5) Uani 1 1 d . . . . .
C21 C 0.76898(15) -0.06965(18) -0.2131(3) 0.0122(5) Uani 1 1 d . . . . .
C22 C 0.70199(16) -0.0200(2) -0.1220(4) 0.0172(5) Uani 1 1 d . . . . .
H22 H 0.7173 0.0301 -0.0280 0.021 Uiso 1 1 calc R U . . .
C23 C 0.61327(16) -0.0436(2) -0.1685(4) 0.0179(5) Uani 1 1 d . . . . .
H23 H 0.5683 -0.0093 -0.1056 0.021 Uiso 1 1 calc R U . . .
C24 C 0.58857(16) -0.11650(17) -0.3057(4) 0.0133(5) Uani 1 1 d . . . . .
C25 C 0.65668(16) -0.16794(19) -0.3922(3) 0.0158(5) Uani 1 1 d . . . . .
H25 H 0.6415 -0.2196 -0.4832 0.019 Uiso 1 1 calc R U . . .
C26 C 0.74626(17) -0.1446(2) -0.3470(4) 0.0150(5) Uani 1 1 d . . . . .
H26 H 0.7915 -0.1798 -0.4075 0.018 Uiso 1 1 calc R U . . .
C27 C 0.86436(15) -0.04005(17) -0.1649(3) 0.0099(5) Uani 1 1 d . . . . .
O11 O 0.19410(11) -0.27935(13) -0.6014(2) 0.0151(4) Uani 1 1 d . . . . .
O12 O 0.15890(11) -0.13067(12) -0.4694(2) 0.0119(4) Uani 1 1 d . . . . .
O21 O 0.88211(11) 0.01447(13) -0.0225(2) 0.0139(3) Uani 1 1 d . . . . .
O22 O 0.92241(10) -0.07228(14) -0.2693(2) 0.0128(4) Uani 1 1 d . . . . .
O1W O 0.91414(12) -0.04742(13) 0.3490(2) 0.0181(4) Uani 1 1 d . . . . .
H1WA H 0.9370 -0.0926 0.2763 0.027 Uiso 1 1 d R U . . .
H1WB H 0.8581 -0.0617 0.3588 0.027 Uiso 1 1 d 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
Eu1 O21 2.2648(16) . ?
Eu1 O12 2.3011(17) 3_655 ?
Eu1 O11 2.3299(16) 2_654 ?
Eu1 O22 2.3549(15) 3_755 ?
Eu1 O1W 2.3980(17) . ?
Eu1 Cl1 2.7879(5) . ?
Eu1 Cl1 2.8196(6) 4_565 ?
Eu1 H1WA 2.8093 . ?
Eu1 H1WB 2.8112 . ?
Cl1 Eu1 2.8195(6) 4_566 ?
C11 C16 1.391(3) . ?
C11 C12 1.391(3) . ?
C11 C17 1.499(3) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(4) . ?
C14 C24 1.489(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O11 1.259(3) . ?
C17 O12 1.264(3) . ?
C21 C26 1.389(3) . ?
C21 C22 1.397(3) . ?
C21 C27 1.500(3) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(4) . ?
C25 C26 1.395(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O21 1.251(3) . ?
C27 O22 1.262(3) . ?
O11 Eu1 2.3299(16) 2_644 ?
O12 Eu1 2.3010(17) 3_655 ?
O22 Eu1 2.3549(15) 3_755 ?
O1W H1WA 0.8705 . ?
O1W H1WB 0.8705 . ?

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
O21 Eu1 O12 118.12(6) . 3_655 ?
O21 Eu1 O11 83.69(6) . 2_654 ?
O12 Eu1 O11 77.21(6) 3_655 2_654 ?
O21 Eu1 O22 100.58(6) . 3_755 ?
O12 Eu1 O22 118.60(6) 3_655 3_755 ?
O11 Eu1 O22 157.31(6) 2_654 3_755 ?
O21 Eu1 O1W 73.17(6) . . ?
O12 Eu1 O1W 70.83(6) 3_655 . ?
O11 Eu1 O1W 124.03(6) 2_654 . ?
O22 Eu1 O1W 78.19(6) 3_755 . ?
O21 Eu1 Cl1 161.68(4) . . ?
O12 Eu1 Cl1 78.78(4) 3_655 . ?
O11 Eu1 Cl1 94.06(4) 2_654 . ?
O22 Eu1 Cl1 74.84(4) 3_755 . ?
O1W Eu1 Cl1 121.95(4) . . ?
O21 Eu1 Cl1 79.71(4) . 4_565 ?
O12 Eu1 Cl1 150.65(4) 3_655 4_565 ?
O11 Eu1 Cl1 82.32(4) 2_654 4_565 ?
O22 Eu1 Cl1 76.63(4) 3_755 4_565 ?
O1W Eu1 Cl1 138.52(4) . 4_565 ?
Cl1 Eu1 Cl1 81.968(11) . 4_565 ?
O21 Eu1 H1WA 61.3 . . ?
O12 Eu1 H1WA 87.7 3_655 . ?
O11 Eu1 H1WA 129.1 2_654 . ?
O22 Eu1 H1WA 70.7 3_755 . ?
O1W Eu1 H1WA 17.0 . . ?
Cl1 Eu1 H1WA 130.5 . . ?
Cl1 Eu1 H1WA 121.7 4_565 . ?
O21 Eu1 H1WB 70.0 . . ?
O12 Eu1 H1WB 61.1 3_655 . ?
O11 Eu1 H1WB 107.2 2_654 . ?
O22 Eu1 H1WB 95.2 3_755 . ?
O1W Eu1 H1WB 17.0 . . ?
Cl1 Eu1 H1WB 127.6 . . ?
Cl1 Eu1 H1WB 146.7 4_565 . ?
H1WA Eu1 H1WB 29.3 . . ?
Eu1 Cl1 Eu1 121.33(2) . 4_566 ?
C16 C11 C12 119.0(2) . . ?
C16 C11 C17 120.7(2) . . ?
C12 C11 C17 120.3(2) . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 C24 121.5(2) . . ?
C13 C14 C24 120.7(2) . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C11 C16 C15 120.4(2) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O11 C17 O12 124.0(2) . . ?
O11 C17 C11 118.3(2) . . ?
O12 C17 C11 117.8(2) . . ?
C26 C21 C22 119.7(2) . . ?
C26 C21 C27 121.3(2) . . ?
C22 C21 C27 119.0(2) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.4(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 117.9(2) . . ?
C23 C24 C14 120.9(2) . . ?
C25 C24 C14 121.2(2) . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C21 C26 C25 119.7(2) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
O21 C27 O22 123.6(2) . . ?
O21 C27 C21 118.3(2) . . ?
O22 C27 C21 118.1(2) . . ?
C17 O11 Eu1 143.11(15) . 2_644 ?
C17 O12 Eu1 131.90(15) . 3_655 ?
C27 O21 Eu1 173.33(16) . . ?
C27 O22 Eu1 134.02(14) . 3_755 ?
Eu1 O1W H1WA 109.4 . . ?
Eu1 O1W H1WB 109.5 . . ?
H1WA O1W H1WB 109.4 . . ?

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
C16 C11 C12 C13 0.3(4) . . . . ?
C17 C11 C12 C13 178.9(2) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C12 C13 C14 C24 -179.2(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C24 C14 C15 C16 -179.2(2) . . . . ?
C12 C11 C16 C15 1.3(4) . . . . ?
C17 C11 C16 C15 -177.4(2) . . . . ?
C14 C15 C16 C11 -1.4(4) . . . . ?
C16 C11 C17 O11 -9.1(3) . . . . ?
C12 C11 C17 O11 172.2(2) . . . . ?
C16 C11 C17 O12 170.5(2) . . . . ?
C12 C11 C17 O12 -8.2(3) . . . . ?
C26 C21 C22 C23 -1.6(4) . . . . ?
C27 C21 C22 C23 177.9(2) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C25 1.8(4) . . . . ?
C22 C23 C24 C14 -176.9(2) . . . . ?
C15 C14 C24 C23 -153.6(2) . . . . ?
C13 C14 C24 C23 27.2(4) . . . . ?
C15 C14 C24 C25 27.7(4) . . . . ?
C13 C14 C24 C25 -151.5(2) . . . . ?
C23 C24 C25 C26 -2.0(4) . . . . ?
C14 C24 C25 C26 176.7(2) . . . . ?
C22 C21 C26 C25 1.4(4) . . . . ?
C27 C21 C26 C25 -178.1(2) . . . . ?
C24 C25 C26 C21 0.5(4) . . . . ?
C26 C21 C27 O21 -168.1(2) . . . . ?
C22 C21 C27 O21 12.4(3) . . . . ?
C26 C21 C27 O22 11.3(3) . . . . ?
C22 C21 C27 O22 -168.2(2) . . . . ?
O12 C17 O11 Eu1 -3.9(4) . . . 2_644 ?
C11 C17 O11 Eu1 175.72(17) . . . 2_644 ?
O11 C17 O12 Eu1 82.2(3) . . . 3_655 ?
C11 C17 O12 Eu1 -97.3(2) . . . 3_655 ?
O21 C27 O22 Eu1 32.5(3) . . . 3_755 ?
C21 C27 O22 Eu1 -146.91(17) . . . 3_755 ?

_refine_diff_density_max         0.710
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.086

