# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_LVMOF1
_database_code_depnum_ccdc_archive 'CCDC 1579917'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-04-24 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            'C28 H40 Cl2 Eu2 N2 O20'
_chemical_formula_weight         1099.44

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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           46
_space_group_name_H-M_alt        'I m a 2'
_space_group_name_Hall           'I 2 -2a'

_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, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x+1, y+1/2, z+1/2'

_cell_length_a                   9.7764(5)
_cell_length_b                   28.1748(14)
_cell_length_c                   7.1892(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1980.25(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5352
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      68.22

_exptl_crystal_description       platy
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    24.386
_shelx_estimated_absorpt_T_min   0.037
_shelx_estimated_absorpt_T_max   0.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4066
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4222
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.788
_diffrn_reflns_theta_max         68.218
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             1467
_reflns_number_gt                1445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.986

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1550P)²+25.2115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1467
_refine_ls_number_parameters     135
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1825
_refine_ls_wR_factor_gt          0.1818
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.988
_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 0.2500 0.26774(3) 0.7283(4) 0.0142(5) Uani 1 2 d S T P . .
C1 C 0.0049(14) 0.2912(4) 0.518(2) 0.021(3) Uani 1 1 d . . . . .
C2 C -0.1270(15) 0.3004(4) 0.418(2) 0.017(3) Uani 1 1 d . . . . .
C3 C -0.2500 0.2910(7) 0.501(3) 0.020(4) Uani 1 2 d S T P . .
H3A H -0.2500 0.2772 0.6216 0.024 Uiso 1 2 calc R U P . .
C4 C -0.1261(12) 0.3176(4) 0.230(3) 0.023(3) Uani 1 1 d . . . . .
H4A H -0.0420 0.3222 0.1665 0.028 Uiso 1 1 calc R U . . .
C5 C -0.2500 0.3274(6) 0.142(3) 0.019(4) Uani 1 2 d S T P A .
C6 C -0.2500 0.3450(7) -0.053(4) 0.032(5) Uani 1 2 d S T P . .
H6A H -0.3455 0.3489 -0.0956 0.038 Uiso 0.5 1 calc R U P A .
H6B H -0.2051 0.3213 -0.1339 0.038 Uiso 0.5 1 calc R U P . .
C7 C -0.0393(19) 0.3932(5) -0.116(3) 0.031(7) Uani 0.5 1 d G U P A -1
H7A H 0.0083 0.3651 -0.1488 0.037 Uiso 0.5 1 calc R U P A -1
C8 C 0.0287(16) 0.4366(6) -0.115(3) 0.033(7) Uani 0.5 1 d G U P A -1
H8A H 0.1228 0.4380 -0.1473 0.040 Uiso 0.5 1 calc R U P A -1
C9 C -0.041(2) 0.4778(5) -0.066(4) 0.033(7) Uani 0.5 1 d G U P A -1
C10 C -0.179(2) 0.4756(4) -0.018(4) 0.036(7) Uani 0.5 1 d G U P A -1
H10A H -0.2261 0.5038 0.0150 0.043 Uiso 0.5 1 calc R U P A -1
C11 C -0.2465(16) 0.4323(5) -0.019(3) 0.032(5) Uani 0.5 1 d G U P A -1
H11A H -0.3406 0.4308 0.0135 0.038 Uiso 0.5 1 calc R U P A -1
N1 N -0.1769(19) 0.3911(4) -0.068(3) 0.026(5) Uani 0.5 1 d G . P A -1
O1 O 0.1137(9) 0.2865(4) 0.4216(16) 0.022(2) Uani 1 1 d . U . . .
O2 O 0.0047(11) 0.2883(4) 0.6913(18) 0.030(3) Uani 1 1 d . . . . .
O3 O 0.2500 0.2976(6) 1.025(3) 0.034(4) Uani 1 2 d S T P . .
H3 H 0.2500 0.3262 1.0625 0.051 Uiso 1 2 d R U P . .
O4 O 0.2500 0.3554(5) 0.701(4) 0.034(5) Uani 1 2 d S TU P . .
Cl1 Cl 0.1115(11) 0.4103(4) 0.0089(17) 0.054(2) Uani 0.5 1 d . . P B 2


_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 O3 2.291(18) . ?
Eu1 O3 2.352(19) 6_554 ?
Eu1 O1 2.458(10) 7_455 ?
Eu1 O1 2.458(10) 6 ?
Eu1 O4 2.478(13) . ?
Eu1 O2 2.481(11) 4 ?
Eu1 O2 2.481(11) . ?
Eu1 O1 2.629(12) . ?
Eu1 O1 2.629(12) 4 ?
Eu1 C1 2.908(15) 4 ?
Eu1 C1 2.908(15) . ?
Eu1 Eu1 3.7311(4) 6_554 ?
C1 O1 1.277(18) . ?
C1 O2 1.25(2) . ?
C1 C2 1.50(2) . ?
C2 C3 1.369(18) . ?
C2 C4 1.43(3) . ?
C3 C2 1.369(18) 4_455 ?
C4 C5 1.40(2) . ?
C5 C4 1.39(2) 4_455 ?
C5 C6 1.48(4) . ?
C6 N1 1.49(2) . ?
C7 C8 1.3900 . ?
C7 N1 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 N1 1.3900 . ?
O1 Eu1 2.458(10) 6_554 ?
O3 Eu1 2.352(19) 6 ?

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
O3 Eu1 O3 150.0(6) . 6_554 ?
O3 Eu1 O1 72.7(4) . 7_455 ?
O3 Eu1 O1 82.3(4) 6_554 7_455 ?
O3 Eu1 O1 72.7(4) . 6 ?
O3 Eu1 O1 82.3(4) 6_554 6 ?
O1 Eu1 O1 65.7(5) 7_455 6 ?
O3 Eu1 O4 73.0(7) . . ?
O3 Eu1 O4 136.9(7) 6_554 . ?
O1 Eu1 O4 131.7(5) 7_455 . ?
O1 Eu1 O4 131.7(5) 6 . ?
O3 Eu1 O2 90.8(3) . 4 ?
O3 Eu1 O2 96.6(3) 6_554 4 ?
O1 Eu1 O2 136.8(4) 7_455 4 ?
O1 Eu1 O2 71.4(3) 6 4 ?
O4 Eu1 O2 76.1(2) . 4 ?
O3 Eu1 O2 90.8(3) . . ?
O3 Eu1 O2 96.6(3) 6_554 . ?
O1 Eu1 O2 71.4(3) 7_455 . ?
O1 Eu1 O2 136.8(4) 6 . ?
O4 Eu1 O2 76.1(2) . . ?
O2 Eu1 O2 150.3(5) 4 . ?
O3 Eu1 O1 134.9(4) . . ?
O3 Eu1 O1 68.6(4) 6_554 . ?
O1 Eu1 O1 108.9(4) 7_455 . ?
O1 Eu1 O1 150.9(3) 6 . ?
O4 Eu1 O1 74.5(6) . . ?
O2 Eu1 O1 110.7(4) 4 . ?
O2 Eu1 O1 51.2(4) . . ?
O3 Eu1 O1 134.9(4) . 4 ?
O3 Eu1 O1 68.6(4) 6_554 4 ?
O1 Eu1 O1 150.9(3) 7_455 4 ?
O1 Eu1 O1 108.9(4) 6 4 ?
O4 Eu1 O1 74.5(6) . 4 ?
O2 Eu1 O1 51.2(4) 4 4 ?
O2 Eu1 O1 110.7(4) . 4 ?
O1 Eu1 O1 60.9(4) . 4 ?
O3 Eu1 C1 113.6(4) . 4 ?
O3 Eu1 C1 81.6(3) 6_554 4 ?
O1 Eu1 C1 151.8(4) 7_455 4 ?
O1 Eu1 C1 89.3(4) 6 4 ?
O4 Eu1 C1 74.5(4) . 4 ?
O2 Eu1 C1 25.2(5) 4 4 ?
O2 Eu1 C1 133.4(4) . 4 ?
O1 Eu1 C1 86.3(4) . 4 ?
O1 Eu1 C1 26.0(4) 4 4 ?
O3 Eu1 C1 113.6(4) . . ?
O3 Eu1 C1 81.6(3) 6_554 . ?
O1 Eu1 C1 89.3(4) 7_455 . ?
O1 Eu1 C1 151.8(4) 6 . ?
O4 Eu1 C1 74.5(4) . . ?
O2 Eu1 C1 133.4(4) 4 . ?
O2 Eu1 C1 25.2(5) . . ?
O1 Eu1 C1 26.0(4) . . ?
O1 Eu1 C1 86.3(4) 4 . ?
C1 Eu1 C1 110.9(7) 4 . ?
O3 Eu1 Eu1 174.0(4) . 6_554 ?
O3 Eu1 Eu1 36.0(4) 6_554 6_554 ?
O1 Eu1 Eu1 112.2(3) 7_455 6_554 ?
O1 Eu1 Eu1 112.2(3) 6 6_554 ?
O4 Eu1 Eu1 101.0(6) . 6_554 ?
O2 Eu1 Eu1 87.7(3) 4 6_554 ?
O2 Eu1 Eu1 87.7(3) . 6_554 ?
O1 Eu1 Eu1 41.1(2) . 6_554 ?
O1 Eu1 Eu1 41.1(2) 4 6_554 ?
C1 Eu1 Eu1 63.9(3) 4 6_554 ?
C1 Eu1 Eu1 63.9(3) . 6_554 ?
O1 C1 O2 122.5(13) . . ?
O1 C1 C2 118.3(14) . . ?
O2 C1 C2 119.3(13) . . ?
O1 C1 Eu1 64.7(8) . . ?
O2 C1 Eu1 57.9(8) . . ?
C2 C1 Eu1 175.7(10) . . ?
C3 C2 C4 118.8(14) . . ?
C3 C2 C1 120.8(14) . . ?
C4 C2 C1 120.3(12) . . ?
C2 C3 C2 123(2) . 4_455 ?
C2 C4 C5 119.3(15) . . ?
C4 C5 C4 121(2) 4_455 . ?
C4 C5 C6 119.7(12) 4_455 . ?
C4 C5 C6 119.7(12) . . ?
C5 C6 N1 111(2) . . ?
C8 C7 N1 120.0 . . ?
C7 C8 C9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
N1 C11 C10 120.0 . . ?
C11 N1 C7 120.0 . . ?
C11 N1 C6 118.4(11) . . ?
C7 N1 C6 121.4(11) . . ?
C1 O1 Eu1 145.4(8) . 6_554 ?
C1 O1 Eu1 89.3(9) . . ?
Eu1 O1 Eu1 94.3(3) 6_554 . ?
C1 O2 Eu1 96.9(9) . . ?
Eu1 O3 Eu1 106.9(6) . 6 ?

_refine_diff_density_max         5.383
_refine_diff_density_min         -2.808
_refine_diff_density_rms         0.269


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 0.000 -0.051 256 195 ' '
2 0.572 0.500 0.449 256 195 ' '
_platon_squeeze_details          
;
;
# start Validation Reply Form
_vrf_CHEMW03_LVMOF1              
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: This alert is associated with the treatment of the crystal data with 
the ?\%SQUEEZE?+-routine. The guest solvent molecules were highly disordered and 
cannot be modeled. The final refinements were performed after the SQUEEZE 
treatment. The given molecular weight includes the contribution from 8 water 
molecules per formula, according to analytic results. This causes a difference
of 144 between the given and expected molecular weight.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1579919'
_audit_update_record             
;
2017-10-13 deposited with the CCDC.
2018-04-24 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            'C34 H37 Cl2 Eu2 N3 O15'
_chemical_formula_weight         1102.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           46
_space_group_name_H-M_alt        'I m a 2'
_space_group_name_Hall           'I 2 -2a'

_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, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x+1, y+1/2, z+1/2'

_cell_length_a                   9.7765(4)
_cell_length_b                   28.3415(11)
_cell_length_c                   7.1889(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1991.90(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9640
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.37

_exptl_crystal_description       platy
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   1070
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    3.325
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13530
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.437
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2370
_reflns_number_gt                2271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+0.4831P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2370
_refine_ls_number_parameters     150
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.085
_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 -0.2500 -0.26812(2) 0.70366(10) 0.01996(12) Uani 1 2 d S T P . .
C1 C -0.0049(5) -0.29069(18) 0.4897(9) 0.0225(11) Uani 1 1 d . . . . .
C2 C 0.1266(5) -0.30065(19) 0.3887(8) 0.0212(10) Uani 1 1 d . . . . .
C3 C 0.2500 -0.2920(3) 0.4797(12) 0.0207(15) Uani 1 2 d S T P . .
H3A H 0.2500 -0.2805 0.6008 0.025 Uiso 1 2 calc R U P . .
C4 C 0.1267(4) -0.31728(15) 0.2046(17) 0.0238(9) Uani 1 1 d . . . . .
H4A H 0.0446 -0.3219 0.1420 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2500 -0.3267(3) 0.1165(11) 0.0223(15) Uani 1 2 d S T P A .
C6 C 0.2500 -0.3452(3) -0.0798(13) 0.0299(18) Uani 1 2 d S T P . .
H6A H 0.2085 -0.3222 -0.1621 0.036 Uiso 0.5 1 calc R U P A .
H6B H 0.3434 -0.3504 -0.1206 0.036 Uiso 0.5 1 calc R U P . .
C7 C 0.0335(7) -0.3933(2) -0.1347(14) 0.034(3) Uani 0.5 1 d G . P A -1
H7A H -0.0136 -0.3662 -0.1696 0.041 Uiso 0.5 1 calc R U P A -1
C8 C -0.0342(6) -0.4364(3) -0.1280(16) 0.048(4) Uani 0.5 1 d G . P A -1
H8A H -0.1265 -0.4382 -0.1584 0.057 Uiso 0.5 1 calc R U P A -1
C9 C 0.0362(9) -0.4769(2) -0.0759(17) 0.045(4) Uani 0.5 1 d G . P A -1
C10 C 0.1742(9) -0.4744(2) -0.0305(16) 0.044(4) Uani 0.5 1 d G . P A -1
H10A H 0.2213 -0.5015 0.0043 0.053 Uiso 0.5 1 calc R U P A -1
C11 C 0.2418(7) -0.4312(3) -0.0372(14) 0.045(4) Uani 0.5 1 d G . P A -1
H11A H 0.3342 -0.4295 -0.0068 0.055 Uiso 0.5 1 calc R U P A -1
N1 N 0.1715(7) -0.3907(2) -0.0893(12) 0.027(2) Uani 0.5 1 d G . P A -1
O1 O -0.1137(4) -0.28610(17) 0.3979(7) 0.0299(9) Uani 1 1 d . . . . .
O2 O -0.0041(4) -0.28849(16) 0.6610(5) 0.0293(11) Uani 1 1 d . . . . .
O3 O -0.2500 -0.2964(2) 1.0058(9) 0.0333(14) Uani 1 2 d S T P . .
O4 O -0.2500 -0.3545(2) 0.6657(11) 0.040(2) Uani 1 2 d S T P . .
Cl1 Cl -0.1041(6) -0.4117(2) -0.0188(12) 0.0850(17) Uani 0.5 1 d . . P B 2
C12 C -0.097(4) -0.474(3) 0.464(11) 0.24(4) Uiso 0.25 1 d DG . P C -1
H12A H -0.1917 -0.4759 0.4557 0.284 Uiso 0.25 1 calc R U P C -1
C13 C -0.034(6) -0.431(3) 0.499(15) 0.17(4) Uiso 0.25 1 d G . P C -1
H13A H -0.0874 -0.4039 0.5146 0.203 Uiso 0.25 1 calc R U P C -1
C14 C 0.107(7) -0.4281(15) 0.512(12) 0.37(5) Uiso 0.25 1 d G . P C -1
H14A H 0.1490 -0.3993 0.5358 0.440 Uiso 0.25 1 calc R U P C -1
C15 C 0.186(5) -0.4685(15) 0.490(7) 0.069(12) Uiso 0.25 1 d G . P C -1
H15A H 0.2811 -0.4666 0.4980 0.083 Uiso 0.25 1 calc R U P C -1
C16 C 0.124(6) -0.5116(15) 0.454(11) 0.24(4) Uiso 0.25 1 d DG . P C -1
H16A H 0.1767 -0.5386 0.4391 0.284 Uiso 0.25 1 calc R U P C -1
C17 C -0.018(6) -0.514(2) 0.442(10) 0.14(4) Uiso 0.25 1 d DG . P C -1
N2 N -0.086(11) -0.562(3) 0.46(3) 0.37(5) Uiso 0.25 1 d D . P C -1
H2A H -0.0369 -0.5870 0.4727 0.440 Uiso 0.25 1 calc R U P C -1
H2B H -0.1734 -0.5644 0.4490 0.440 Uiso 0.25 1 calc R U P C -1
O5 O 0.0000 -0.5000 -0.369(7) 0.087(14) Uiso 0.25 2 d S . P D 2


_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 O3 2.316(6) . ?
Eu1 O3 2.317(6) 6_444 ?
Eu1 O4 2.464(7) . ?
Eu1 O1 2.467(4) 7_445 ?
Eu1 O1 2.467(4) 6_445 ?
Eu1 O2 2.491(4) . ?
Eu1 O2 2.491(4) 4_455 ?
Eu1 O1 2.621(5) . ?
Eu1 O1 2.621(5) 4_455 ?
Eu1 C1 2.918(5) . ?
Eu1 C1 2.918(5) 4_455 ?
Eu1 Eu1 3.7382(2) 6_444 ?
C1 O2 1.232(7) . ?
C1 O1 1.258(7) . ?
C1 C2 1.504(7) . ?
C2 C3 1.394(6) . ?
C2 C4 1.405(13) . ?
C3 C2 1.394(6) 4 ?
C4 C5 1.387(8) . ?
C5 C4 1.387(8) 4 ?
C5 C6 1.506(12) . ?
C6 N1 1.502(9) . ?
C7 C8 1.3900 . ?
C7 N1 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 N1 1.3900 . ?
O1 Eu1 2.467(4) 6_444 ?
O3 Eu1 2.317(6) 6_445 ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 N2 1.51(2) . ?

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
O3 Eu1 O3 148.13(19) . 6_444 ?
O3 Eu1 O4 76.1(2) . . ?
O3 Eu1 O4 135.8(3) 6_444 . ?
O3 Eu1 O1 71.63(17) . 7_445 ?
O3 Eu1 O1 81.70(17) 6_444 7_445 ?
O4 Eu1 O1 132.97(17) . 7_445 ?
O3 Eu1 O1 71.63(17) . 6_445 ?
O3 Eu1 O1 81.70(17) 6_444 6_445 ?
O4 Eu1 O1 132.97(17) . 6_445 ?
O1 Eu1 O1 65.4(2) 7_445 6_445 ?
O3 Eu1 O2 92.02(10) . . ?
O3 Eu1 O2 96.16(11) 6_444 . ?
O4 Eu1 O2 75.88(11) . . ?
O1 Eu1 O2 72.12(14) 7_445 . ?
O1 Eu1 O2 137.34(14) 6_445 . ?
O3 Eu1 O2 92.02(10) . 4_455 ?
O3 Eu1 O2 96.17(11) 6_444 4_455 ?
O4 Eu1 O2 75.87(11) . 4_455 ?
O1 Eu1 O2 137.34(14) 7_445 4_455 ?
O1 Eu1 O2 72.12(14) 6_445 4_455 ?
O2 Eu1 O2 149.6(2) . 4_455 ?
O3 Eu1 O1 136.01(14) . . ?
O3 Eu1 O1 68.83(17) 6_444 . ?
O4 Eu1 O1 73.38(19) . . ?
O1 Eu1 O1 108.73(15) 7_445 . ?
O1 Eu1 O1 150.52(12) 6_445 . ?
O2 Eu1 O1 50.27(12) . . ?
O2 Eu1 O1 110.01(13) 4_455 . ?
O3 Eu1 O1 136.01(14) . 4_455 ?
O3 Eu1 O1 68.82(17) 6_444 4_455 ?
O4 Eu1 O1 73.38(19) . 4_455 ?
O1 Eu1 O1 150.52(12) 7_445 4_455 ?
O1 Eu1 O1 108.73(15) 6_445 4_455 ?
O2 Eu1 O1 110.01(13) . 4_455 ?
O2 Eu1 O1 50.27(12) 4_455 4_455 ?
O1 Eu1 O1 61.13(18) . 4_455 ?
O3 Eu1 C1 114.73(13) . . ?
O3 Eu1 C1 81.35(14) 6_444 . ?
O4 Eu1 C1 73.97(14) . . ?
O1 Eu1 C1 89.50(15) 7_445 . ?
O1 Eu1 C1 151.44(15) 6_445 . ?
O2 Eu1 C1 24.76(15) . . ?
O2 Eu1 C1 132.57(14) 4_455 . ?
O1 Eu1 C1 25.54(15) . . ?
O1 Eu1 C1 86.15(15) 4_455 . ?
O3 Eu1 C1 114.73(13) . 4_455 ?
O3 Eu1 C1 81.35(14) 6_444 4_455 ?
O4 Eu1 C1 73.97(14) . 4_455 ?
O1 Eu1 C1 151.44(15) 7_445 4_455 ?
O1 Eu1 C1 89.50(15) 6_445 4_455 ?
O2 Eu1 C1 132.57(14) . 4_455 ?
O2 Eu1 C1 24.76(15) 4_455 4_455 ?
O1 Eu1 C1 86.15(15) . 4_455 ?
O1 Eu1 C1 25.54(15) 4_455 4_455 ?
C1 Eu1 C1 110.4(2) . 4_455 ?
O3 Eu1 Eu1 175.67(15) . 6_444 ?
O3 Eu1 Eu1 36.20(16) 6_444 6_444 ?
O4 Eu1 Eu1 99.59(19) . 6_444 ?
O1 Eu1 Eu1 111.91(12) 7_445 6_444 ?
O1 Eu1 Eu1 111.91(12) 6_445 6_444 ?
O2 Eu1 Eu1 86.86(10) . 6_444 ?
O2 Eu1 Eu1 86.86(10) 4_455 6_444 ?
O1 Eu1 Eu1 41.14(9) . 6_444 ?
O1 Eu1 Eu1 41.14(9) 4_455 6_444 ?
C1 Eu1 Eu1 63.48(12) . 6_444 ?
C1 Eu1 Eu1 63.48(12) 4_455 6_444 ?
O2 C1 O1 121.6(5) . . ?
O2 C1 C2 119.1(5) . . ?
O1 C1 C2 119.2(5) . . ?
O2 C1 Eu1 57.8(3) . . ?
O1 C1 Eu1 63.9(3) . . ?
C2 C1 Eu1 176.3(4) . . ?
C3 C2 C4 120.0(5) . . ?
C3 C2 C1 118.7(5) . . ?
C4 C2 C1 121.2(4) . . ?
C2 C3 C2 119.8(8) 4 . ?
C5 C4 C2 119.7(6) . . ?
C4 C5 C4 120.6(10) . 4 ?
C4 C5 C6 119.7(5) . . ?
C4 C5 C6 119.7(5) 4 . ?
N1 C6 C5 110.0(7) . . ?
C8 C7 N1 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
N1 C11 C10 120.0 . . ?
C11 N1 C7 120.0 . . ?
C11 N1 C6 116.4(5) . . ?
C7 N1 C6 123.5(5) . . ?
C1 O1 Eu1 144.9(4) . 6_444 ?
C1 O1 Eu1 90.6(4) . . ?
Eu1 O1 Eu1 94.52(14) 6_444 . ?
C1 O2 Eu1 97.4(3) . . ?
Eu1 O3 Eu1 107.6(2) . 6_445 ?
C13 C12 C17 120.0 . . ?
C14 C13 C12 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 N2 119(3) . . ?
C12 C17 N2 119(3) . . ?

_refine_diff_density_max         1.302
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.149

