# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 1839107'
_audit_update_record             
;
2018-04-24 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H66 In3 N O25'
_chemical_formula_sum            'C84 H66 In3 N O25'
_chemical_formula_weight         1833.84

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)/mcm

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

_cell_length_a                   15.306(2)
_cell_length_b                   15.306(2)
_cell_length_c                   28.885(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5860.1(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2043
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      25.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            30185
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.74
_reflns_number_total             2043
_reflns_number_gt                1916
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.0662P)²+76.7068P] 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         2043
_refine_ls_number_parameters     100
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0953
_refine_ls_wR_factor_ref         0.2350
_refine_ls_wR_factor_gt          0.2334
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.002
_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
In1 In 1.0000 0.13292(7) 0.2500 0.0339(4) Uani 1 4 d S . .
O1 O 1.0000 0.0000 0.2500 0.074(8) Uani 1 12 d S . .
O2 O 0.8843(5) 0.0835(5) 0.1979(2) 0.0660(19) Uani 1 1 d . . .
O3 O 1.0000 0.2732(9) 0.2500 0.086(5) Uani 1 4 d SD . .
H3 H 0.946(8) 0.292(11) 0.2500 0.103 Uiso 1 2 d SD . .
C1 C 0.559(2) 0.0000 0.0358(11) 0.145(2) Uani 1 2 d SU . .
C2 C 0.593(2) 0.0000 -0.0081(13) 0.164(2) Uani 1 2 d SU . .
C3 C 0.525(2) 0.0000 -0.0489(11) 0.152(2) Uani 1 2 d SU . .
C4 C 0.560(2) 0.0000 -0.0955(12) 0.176(2) Uani 1 2 d SU . .
H4 H 0.5197 0.0000 -0.1197 0.211 Uiso 1 2 calc SR . .
C5 C 0.646(3) 0.0000 -0.1066(15) 0.214(2) Uani 1 2 d SU . .
H5 H 0.6642 0.0000 -0.1374 0.257 Uiso 1 2 calc SR . .
C6 C 0.711(3) 0.0000 -0.0688(14) 0.204(2) Uani 1 2 d SU . .
H6 H 0.7707 0.0000 -0.0751 0.244 Uiso 1 2 calc SR . .
C7 C 0.680(3) 0.0000 -0.0234(13) 0.182(2) Uani 1 2 d SU . .
H7 H 0.7226 0.0000 -0.0003 0.218 Uiso 1 2 calc SR . .
C8 C 0.6325(19) 0.0000 0.0744(10) 0.144(2) Uani 1 2 d SU . .
C9 C 0.6152(14) -0.0895(14) 0.0897(6) 0.123(5) Uani 1 1 d U . .
H9 H 0.5645 -0.1497 0.0774 0.147 Uiso 1 1 calc R . .
C10 C 0.6800(12) -0.0874(12) 0.1268(5) 0.111(5) Uani 1 1 d U . .
H10 H 0.6721 -0.1478 0.1381 0.133 Uiso 1 1 calc R . .
C11 C 0.7512(10) 0.0000 0.1453(6) 0.078(5) Uani 1 2 d S . .
C12 C 0.8185(8) 0.0000 0.1814(4) 0.058(3) Uani 1 2 d S . .


_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
In1 O1 2.0344(11) . ?
In1 O3 2.147(15) . ?
In1 O2 2.153(6) 9_765 ?
In1 O2 2.153(6) . ?
In1 O2 2.153(6) 16_556 ?
In1 O2 2.153(6) 24_765 ?
O1 In1 2.0344(11) 2_645 ?
O1 In1 2.0344(11) 3_765 ?
O2 C12 1.259(8) . ?
O3 H3 1.00(2) . ?
C1 C3 1.34(3) 13_655 ?
C1 C2 1.38(4) . ?
C1 C8 1.59(4) . ?
C2 C7 1.40(4) . ?
C2 C3 1.57(4) . ?
C3 C1 1.34(3) 13_655 ?
C3 C4 1.45(4) . ?
C4 C5 1.36(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.47(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.39(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.33(2) 23 ?
C8 C9 1.33(2) . ?
C9 C10 1.45(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.343(16) . ?
C10 H10 0.9300 . ?
C11 C10 1.343(16) 23 ?
C11 C12 1.465(16) . ?
C12 O2 1.259(8) 23 ?

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 In1 O3 180.000(2) . . ?
O1 In1 O2 93.43(18) . 9_765 ?
O3 In1 O2 86.57(19) . 9_765 ?
O1 In1 O2 93.43(19) . . ?
O3 In1 O2 86.57(18) . . ?
O2 In1 O2 173.1(4) 9_765 . ?
O1 In1 O2 93.43(19) . 16_556 ?
O3 In1 O2 86.57(18) . 16_556 ?
O2 In1 O2 90.9(4) 9_765 16_556 ?
O2 In1 O2 88.7(4) . 16_556 ?
O1 In1 O2 93.43(18) . 24_765 ?
O3 In1 O2 86.57(19) . 24_765 ?
O2 In1 O2 88.7(4) 9_765 24_765 ?
O2 In1 O2 90.9(4) . 24_765 ?
O2 In1 O2 173.1(4) 16_556 24_765 ?
In1 O1 In1 120.0 2_645 3_765 ?
In1 O1 In1 120.0 2_645 . ?
In1 O1 In1 120.0 3_765 . ?
C12 O2 In1 136.1(7) . . ?
In1 O3 H3 134(9) . . ?
C3 C1 C2 129(3) 13_655 . ?
C3 C1 C8 119(3) 13_655 . ?
C2 C1 C8 112(3) . . ?
C1 C2 C7 131(4) . . ?
C1 C2 C3 116(3) . . ?
C7 C2 C3 113(3) . . ?
C1 C3 C4 128(3) 13_655 . ?
C1 C3 C2 115(3) 13_655 . ?
C4 C3 C2 117(3) . . ?
C5 C4 C3 125(4) . . ?
C5 C4 H4 117.5 . . ?
C3 C4 H4 117.5 . . ?
C4 C5 C6 119(4) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 118(4) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C7 C2 128(4) . . ?
C6 C7 H7 115.9 . . ?
C2 C7 H7 115.9 . . ?
C9 C8 C9 126(3) 23 . ?
C9 C8 C1 117.2(15) 23 . ?
C9 C8 C1 117.2(15) . . ?
C8 C9 C10 116(2) . . ?
C8 C9 H9 122.0 . . ?
C10 C9 H9 122.0 . . ?
C11 C10 C9 121.5(15) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C10 119.2(16) . 23 ?
C10 C11 C12 120.2(8) . . ?
C10 C11 C12 120.2(8) 23 . ?
O2 C12 O2 122.9(11) . 23 ?
O2 C12 C11 118.3(6) . . ?
O2 C12 C11 118.3(6) 23 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.74
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.412
_refine_diff_density_min         -3.698
_refine_diff_density_rms         0.150
####################################################################### 
# 
# 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_aaa_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1839197'
_audit_update_record             
;
2018-04-24 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C217 H237 Eu6 N19 O53'
_chemical_formula_sum            'C217 H237 Eu6 N19 O53'
_chemical_formula_weight         4871.51

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fm-3m

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

_cell_length_a                   33.816(4)
_cell_length_b                   33.816(4)
_cell_length_c                   33.816(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     38670(8)
_cell_formula_units_Z            220
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1759
_cell_measurement_theta_min      1.04
_cell_measurement_theta_max      25.06

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    3.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             37400
_exptl_absorpt_coefficient_mu    17.596
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            63145
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         25.06
_reflns_number_total             1759
_reflns_number_gt                1587
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.0909P)²+642.6952P] 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     SHELXL
_refine_ls_extinction_coef       0.000000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1759
_refine_ls_number_parameters     53
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1576
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.177
_refine_ls_shift/su_mean         0.007

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
Eu1 Eu 0.417322(16) 0.5000 0.5000 0.0206(3) Uani 1 8 d S . .
O1 O 0.46206(9) 0.53794(9) 0.53794(9) 0.0075(12) Uani 1 6 d S . .
O2 O 0.38872(15) 0.5000 0.56419(15) 0.0460(12) Uani 1 2 d S . .
O3 O 0.3318(16) 0.5000 0.5000 0.32(2) Uani 1 8 d S . .
C1 C 0.2778(6) 0.5000 0.7222(6) 0.1685(9) Uani 1 4 d SDU . .
C2 C 0.2598(7) 0.5378(5) 0.7271(7) 0.1685(9) Uani 0.50 1 d PDU . .
C3 C 0.3116(4) 0.5000 0.6884(4) 0.1011(17) Uani 1 4 d SU . .
C4 C 0.3001(5) 0.5000 0.6486(5) 0.119(5) Uani 1 2 d SU . .
H4 H 0.2737 0.5000 0.6411 0.142 Uiso 1 2 calc SR . .
C5 C 0.3308(4) 0.5000 0.6210(4) 0.092(3) Uani 1 2 d SU . .
H5 H 0.3242 0.5000 0.5943 0.110 Uiso 1 2 calc SR . .
C6 C 0.3694(2) 0.5000 0.6306(2) 0.060(3) Uani 1 4 d S . .
C7 C 0.4006(2) 0.5000 0.5994(2) 0.043(2) Uani 1 4 d S . .
C8 C 0.2801(4) 0.5748(6) 0.7199(4) 0.1685(9) Uani 1 2 d SDU . .
C9 C 0.2813(6) 0.6057(6) 0.7484(7) 0.1685(9) Uani 0.50 1 d PDU . .


_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 2.3625(15) . ?
Eu1 O1 2.3625(14) 99_565 ?
Eu1 O1 2.3625(15) 98_556 ?
Eu1 O1 2.3625(15) 4_566 ?
Eu1 O2 2.377(5) 114_566 ?
Eu1 O2 2.377(5) 98_556 ?
Eu1 O2 2.377(5) 17_556 ?
Eu1 O2 2.377(5) . ?
Eu1 O3 2.89(5) . ?
Eu1 Eu1 3.9539(9) 101_666 ?
Eu1 Eu1 3.9539(9) 105_666 ?
Eu1 Eu1 3.9539(9) 5 ?
O1 Eu1 2.3625(14) 105_666 ?
O1 Eu1 2.3625(14) 101_666 ?
O2 C7 1.257(7) . ?
C1 C2 1.425(15) 99_565 ?
C1 C2 1.425(15) 118_656 ?
C1 C2 1.425(15) 24_666 ?
C1 C2 1.425(15) . ?
C1 C3 1.62(3) . ?
C2 C2 0.62(6) 118_656 ?
C2 C8 1.449(16) . ?
C2 C2 1.56(4) 168_455 ?
C2 C2 1.68(4) 51_556 ?
C3 C4 1.399(16) . ?
C3 C4 1.399(16) 118_656 ?
C4 C5 1.399(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.345(13) . ?
C5 H5 0.9300 . ?
C6 C5 1.345(13) 118_656 ?
C6 C7 1.490(14) . ?
C7 O2 1.257(7) 118_656 ?
C8 C9 1.424(15) . ?
C8 C9 1.424(15) 118_656 ?
C8 C2 1.449(16) 118_656 ?
C9 C9 1.42(5) 118_656 ?
C9 C9 1.57(4) 168_455 ?

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 O1 65.80(14) . 99_565 ?
O1 Eu1 O1 65.80(14) . 98_556 ?
O1 Eu1 O1 100.4(3) 99_565 98_556 ?
O1 Eu1 O1 100.4(3) . 4_566 ?
O1 Eu1 O1 65.80(14) 99_565 4_566 ?
O1 Eu1 O1 65.80(14) 98_556 4_566 ?
O1 Eu1 O2 139.18(8) . 114_566 ?
O1 Eu1 O2 76.38(14) 99_565 114_566 ?
O1 Eu1 O2 139.18(8) 98_556 114_566 ?
O1 Eu1 O2 76.38(14) 4_566 114_566 ?
O1 Eu1 O2 139.18(8) . 98_556 ?
O1 Eu1 O2 139.18(8) 99_565 98_556 ?
O1 Eu1 O2 76.38(14) 98_556 98_556 ?
O1 Eu1 O2 76.38(14) 4_566 98_556 ?
O2 Eu1 O2 80.46(10) 114_566 98_556 ?
O1 Eu1 O2 76.38(14) . 17_556 ?
O1 Eu1 O2 139.18(8) 99_565 17_556 ?
O1 Eu1 O2 76.38(14) 98_556 17_556 ?
O1 Eu1 O2 139.18(8) 4_566 17_556 ?
O2 Eu1 O2 132.0(3) 114_566 17_556 ?
O2 Eu1 O2 80.46(10) 98_556 17_556 ?
O1 Eu1 O2 76.38(14) . . ?
O1 Eu1 O2 76.38(14) 99_565 . ?
O1 Eu1 O2 139.18(8) 98_556 . ?
O1 Eu1 O2 139.18(8) 4_566 . ?
O2 Eu1 O2 80.46(10) 114_566 . ?
O2 Eu1 O2 132.0(3) 98_556 . ?
O2 Eu1 O2 80.46(10) 17_556 . ?
O1 Eu1 O3 129.81(13) . . ?
O1 Eu1 O3 129.81(13) 99_565 . ?
O1 Eu1 O3 129.81(13) 98_556 . ?
O1 Eu1 O3 129.81(13) 4_566 . ?
O2 Eu1 O3 65.98(13) 114_566 . ?
O2 Eu1 O3 65.98(13) 98_556 . ?
O2 Eu1 O3 65.98(13) 17_556 . ?
O2 Eu1 O3 65.98(13) . . ?
O1 Eu1 Eu1 33.19(5) . 101_666 ?
O1 Eu1 Eu1 86.06(11) 99_565 101_666 ?
O1 Eu1 Eu1 33.19(5) 98_556 101_666 ?
O1 Eu1 Eu1 86.06(11) 4_566 101_666 ?
O2 Eu1 Eu1 159.02(13) 114_566 101_666 ?
O2 Eu1 Eu1 106.73(9) 98_556 101_666 ?
O2 Eu1 Eu1 69.02(13) 17_556 101_666 ?
O2 Eu1 Eu1 106.73(9) . 101_666 ?
O3 Eu1 Eu1 135.000(2) . 101_666 ?
O1 Eu1 Eu1 33.19(5) . 105_666 ?
O1 Eu1 Eu1 33.19(5) 99_565 105_666 ?
O1 Eu1 Eu1 86.06(11) 98_556 105_666 ?
O1 Eu1 Eu1 86.06(11) 4_566 105_666 ?
O2 Eu1 Eu1 106.73(9) 114_566 105_666 ?
O2 Eu1 Eu1 159.02(13) 98_556 105_666 ?
O2 Eu1 Eu1 106.73(9) 17_556 105_666 ?
O2 Eu1 Eu1 69.02(13) . 105_666 ?
O3 Eu1 Eu1 135.0 . 105_666 ?
Eu1 Eu1 Eu1 60.0 101_666 105_666 ?
O1 Eu1 Eu1 86.06(11) . 5 ?
O1 Eu1 Eu1 33.19(5) 99_565 5 ?
O1 Eu1 Eu1 86.06(11) 98_556 5 ?
O1 Eu1 Eu1 33.19(5) 4_566 5 ?
O2 Eu1 Eu1 69.02(13) 114_566 5 ?
O2 Eu1 Eu1 106.73(9) 98_556 5 ?
O2 Eu1 Eu1 159.02(13) 17_556 5 ?
O2 Eu1 Eu1 106.73(9) . 5 ?
O3 Eu1 Eu1 135.000(2) . 5 ?
Eu1 Eu1 Eu1 90.0 101_666 5 ?
Eu1 Eu1 Eu1 60.0 105_666 5 ?
Eu1 O1 Eu1 113.61(10) . 105_666 ?
Eu1 O1 Eu1 113.61(10) . 101_666 ?
Eu1 O1 Eu1 113.61(10) 105_666 101_666 ?
C7 O2 Eu1 137.4(5) . . ?
C2 C1 C2 135(3) 99_565 118_656 ?
C2 C1 C2 25(2) 99_565 24_666 ?
C2 C1 C2 127(3) 118_656 24_666 ?
C2 C1 C2 127(3) 99_565 . ?
C2 C1 C2 25(2) 118_656 . ?
C2 C1 C2 135(3) 24_666 . ?
C2 C1 C3 112.6(16) 99_565 . ?
C2 C1 C3 112.6(16) 118_656 . ?
C2 C1 C3 112.6(16) 24_666 . ?
C2 C1 C3 112.6(16) . . ?
C2 C2 C1 77.4(12) 118_656 . ?
C2 C2 C8 77.6(12) 118_656 . ?
C1 C2 C8 123(2) . . ?
C2 C2 C2 90.000(10) 118_656 168_455 ?
C1 C2 C2 112.6(16) . 168_455 ?
C8 C2 C2 117.1(11) . 168_455 ?
C2 C2 C2 68.2(19) 118_656 51_556 ?
C1 C2 C2 106.0(19) . 51_556 ?
C8 C2 C2 110.1(14) . 51_556 ?
C2 C2 C2 21.8(19) 168_455 51_556 ?
C4 C3 C4 122(2) . 118_656 ?
C4 C3 C1 118.9(10) . . ?
C4 C3 C1 118.9(10) 118_656 . ?
C5 C4 C3 115.9(16) . . ?
C5 C4 H4 122.0 . . ?
C3 C4 H4 122.0 . . ?
C6 C5 C4 124.0(13) . . ?
C6 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C5 C6 C5 118.0(14) . 118_656 ?
C5 C6 C7 121.0(7) . . ?
C5 C6 C7 121.0(7) 118_656 . ?
O2 C7 O2 127.2(9) . 118_656 ?
O2 C7 C6 116.4(4) . . ?
O2 C7 C6 116.4(4) 118_656 . ?
C9 C8 C9 60(2) . 118_656 ?
C9 C8 C2 108.4(17) . 118_656 ?
C9 C8 C2 122.1(17) 118_656 118_656 ?
C9 C8 C2 122.1(17) . . ?
C9 C8 C2 108.4(17) 118_656 . ?
C2 C8 C2 25(2) 118_656 . ?
C9 C9 C8 60.0(11) 118_656 . ?
C9 C9 C9 90.000(11) 118_656 168_455 ?
C8 C9 C9 117.5(12) . 168_455 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.121

# SQUEEZE RESULTS (Version =  21116)
# 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 -0.003 -0.007 -0.004 28316 8076 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
