# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_c21_c
_database_code_depnum_ccdc_archive 'CCDC 1567020'
_audit_update_record             
;
2017-08-05 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H34 N, I'
_chemical_formula_sum            'C15 H34 I N'
_chemical_formula_weight         355.33

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   5.7367(6)
_cell_length_b                   7.4012(8)
_cell_length_c                   21.041(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.012(2)
_cell_angle_gamma                90
_cell_volume                     893.25(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    952
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   0.536
_exptl_transmission_factor_max   0.949
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.779
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14807
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.936
_diffrn_reflns_theta_max         28.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4748
_reflns_number_gt                4266
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.999

_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component inversion twin.,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)+(0.0310P)²+0.1917P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4748
_refine_ls_number_parameters     160
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
I1 I 0.59951(4) -0.1695(2) -0.90725(2) 0.01901(8) Uani 1 1 d . . . . .
N1 N -0.0131(5) -0.673(2) -0.90126(14) 0.0149(6) Uani 1 1 d . . . . .
C1 C -0.2106(6) -0.675(2) -0.85456(16) 0.0147(9) Uani 1 1 d . . . . .
H1A H -0.3186 -0.7740 -0.8667 0.018 Uiso 1 1 calc R U . . .
H1B H -0.2978 -0.5601 -0.8592 0.018 Uiso 1 1 calc R U . . .
C2 C -0.1439(8) -0.6980(14) -0.7852(2) 0.025(2) Uani 1 1 d . . . . .
H2A H -0.0765 -0.8197 -0.7781 0.030 Uiso 1 1 calc R U . . .
H2B H -0.0248 -0.6072 -0.7728 0.030 Uiso 1 1 calc R U . . .
C3 C -0.3548(8) -0.675(3) -0.74547(19) 0.0311(13) Uani 1 1 d . . . . .
H3A H -0.4153 -0.5517 -0.7533 0.037 Uiso 1 1 calc R U . . .
H3B H -0.4746 -0.7603 -0.7618 0.037 Uiso 1 1 calc R U . . .
C4 C -0.3375(9) -0.7004(18) -0.6759(2) 0.037(3) Uani 1 1 d . . . . .
H4A H -0.2574 -0.8172 -0.6684 0.045 Uiso 1 1 calc R U . . .
H4B H -0.2319 -0.6050 -0.6592 0.045 Uiso 1 1 calc R U . . .
C5 C -0.5373(9) -0.6997(13) -0.6372(2) 0.030(2) Uani 1 1 d . . . . .
H5A H -0.5927 -0.8263 -0.6358 0.036 Uiso 1 1 calc R U . . .
H5B H -0.6581 -0.6307 -0.6611 0.036 Uiso 1 1 calc R U . . .
C6 C -0.5424(8) -0.6313(8) -0.5700(2) 0.0259(16) Uani 1 1 d . . . . .
H6C H -0.4247 -0.6973 -0.5468 0.031 Uiso 0.41(3) 1 d R U P A 2
H6D H -0.4916 -0.5078 -0.5711 0.031 Uiso 0.41(3) 1 d R U P A 2
H6A H -0.3960 -0.6593 -0.5495 0.031 Uiso 0.59(3) 1 d R U P A 1
H6B H -0.5584 -0.5022 -0.5707 0.031 Uiso 0.59(3) 1 d R U P A 1
C7 C -0.743(3) -0.713(3) -0.5298(8) 0.0216(14) Uani 0.59(3) 1 d . . P A 1
H7A H -0.8939 -0.6881 -0.5518 0.026 Uiso 0.59(3) 1 calc R U P A 1
H7B H -0.7235 -0.8457 -0.5278 0.026 Uiso 0.59(3) 1 calc R U P A 1
C8 C -0.754(2) -0.642(3) -0.4642(6) 0.0216(14) Uani 0.59(3) 1 d . . P A 1
H8A H -0.7676 -0.5089 -0.4663 0.026 Uiso 0.59(3) 1 calc R U P A 1
H8B H -0.6053 -0.6707 -0.4419 0.026 Uiso 0.59(3) 1 calc R U P A 1
C7' C -0.740(5) -0.639(5) -0.5338(12) 0.0216(14) Uani 0.41(3) 1 d . . P A 2
H7'A H -0.8589 -0.7017 -0.5602 0.026 Uiso 0.41(3) 1 calc R U P A 2
H7'B H -0.7940 -0.5122 -0.5297 0.026 Uiso 0.41(3) 1 calc R U P A 2
C8' C -0.755(4) -0.723(4) -0.4663(10) 0.0216(14) Uani 0.41(3) 1 d . . P A 2
H8'A H -0.7220 -0.8530 -0.4716 0.026 Uiso 0.41(3) 1 calc R U P A 2
H8'B H -0.6210 -0.6723 -0.4417 0.026 Uiso 0.41(3) 1 calc R U P A 2
C9 C -0.9490(9) -0.7125(7) -0.4254(2) 0.0266(14) Uani 1 1 d . . . . .
H9C H -1.0607 -0.6371 -0.4471 0.032 Uiso 0.41(3) 1 d R U P A 2
H9D H -1.0121 -0.8326 -0.4273 0.032 Uiso 0.41(3) 1 d R U P A 2
H9A H -1.0928 -0.6791 -0.4462 0.032 Uiso 0.59(3) 1 d R U P A 1
H9B H -0.9389 -0.8419 -0.4271 0.032 Uiso 0.59(3) 1 d R U P A 1
C10 C -0.9663(9) -0.662(4) -0.3592(2) 0.0493(18) Uani 1 1 d . . . . .
H10A H -0.9614 -0.5283 -0.3577 0.059 Uiso 1 1 calc R U . . .
H10B H -0.8220 -0.7051 -0.3376 0.059 Uiso 1 1 calc R U . . .
C11 C -1.1593(9) -0.7176(7) -0.3199(2) 0.0310(14) Uani 1 1 d . . . . .
H11A H -1.1527 -0.8507 -0.3156 0.037 Uiso 1 1 calc R U . . .
H11B H -1.3060 -0.6882 -0.3431 0.037 Uiso 1 1 calc R U . . .
C12 C -1.1747(11) -0.6379(18) -0.2537(2) 0.044(3) Uani 1 1 d . . . . .
H12A H -1.3147 -0.6837 -0.2331 0.066 Uiso 1 1 calc R U . . .
H12B H -1.1830 -0.5059 -0.2567 0.066 Uiso 1 1 calc R U . . .
H12C H -1.0363 -0.6726 -0.2286 0.066 Uiso 1 1 calc R U . . .
C13 C -0.1240(6) -0.669(2) -0.96612(16) 0.0211(8) Uani 1 1 d . . . . .
H13A H -0.2012 -0.7843 -0.9748 0.032 Uiso 1 1 calc R U . . .
H13B H -0.0040 -0.6473 -0.9979 0.032 Uiso 1 1 calc R U . . .
H13C H -0.2393 -0.5710 -0.9682 0.032 Uiso 1 1 calc R U . . .
C14 C 0.136(2) -0.8281(15) -0.8923(6) 0.022(3) Uani 1 1 d . . . . .
H14A H 0.0433 -0.9388 -0.8970 0.033 Uiso 1 1 calc R U . . .
H14B H 0.2070 -0.8242 -0.8496 0.033 Uiso 1 1 calc R U . . .
H14C H 0.2584 -0.8267 -0.9241 0.033 Uiso 1 1 calc R U . . .
C15 C 0.137(2) -0.4996(14) -0.8961(5) 0.017(2) Uani 1 1 d . . . . .
H15A H 0.2495 -0.4973 -0.9306 0.025 Uiso 1 1 calc R U . . .
H15B H 0.2214 -0.4985 -0.8551 0.025 Uiso 1 1 calc R U . . .
H15C H 0.0361 -0.3931 -0.8991 0.025 Uiso 1 1 calc 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
N1 C14 1.439(17) . ?
N1 C13 1.496(4) . ?
N1 C1 1.513(4) . ?
N1 C15 1.551(17) . ?
C1 C2 1.513(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.492(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.478(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.417(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.503(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7' 1.38(3) . ?
C6 C7 1.564(17) . ?
C6 H6C 0.9600 . ?
C6 H6D 0.9600 . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9600 . ?
C7 C8 1.48(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.489(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7' C8' 1.56(4) . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C8' C9 1.42(2) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C9 C10 1.448(9) . ?
C9 H9C 0.9600 . ?
C9 H9D 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C10 C11 1.453(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.516(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
C14 N1 C13 112.3(10) . . ?
C14 N1 C1 111.0(10) . . ?
C13 N1 C1 106.4(3) . . ?
C14 N1 C15 108.8(3) . . ?
C13 N1 C15 105.8(10) . . ?
C1 N1 C15 112.5(11) . . ?
N1 C1 C2 116.6(3) . . ?
N1 C1 H1A 108.1 . . ?
C2 C1 H1A 108.1 . . ?
N1 C1 H1B 108.1 . . ?
C2 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C3 C2 C1 109.5(4) . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 H3A 107.3 . . ?
C2 C3 H3A 107.3 . . ?
C4 C3 H3B 107.3 . . ?
C2 C3 H3B 107.3 . . ?
H3A C3 H3B 106.9 . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H4A 106.9 . . ?
C3 C4 H4A 106.9 . . ?
C5 C4 H4B 106.9 . . ?
C3 C4 H4B 106.9 . . ?
H4A C4 H4B 106.7 . . ?
C4 C5 C6 124.8(5) . . ?
C4 C5 H5A 106.1 . . ?
C6 C5 H5A 106.1 . . ?
C4 C5 H5B 106.1 . . ?
C6 C5 H5B 106.1 . . ?
H5A C5 H5B 106.3 . . ?
C7' C6 C5 122.5(12) . . ?
C5 C6 C7 114.0(9) . . ?
C7' C6 H6C 106.1 . . ?
C5 C6 H6C 106.4 . . ?
C7' C6 H6D 107.6 . . ?
C5 C6 H6D 106.7 . . ?
H6C C6 H6D 106.5 . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 114.3(15) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 C9 115.6(12) . . ?
C7 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C6 C7' C8' 125(2) . . ?
C6 C7' H7'A 106.0 . . ?
C8' C7' H7'A 106.0 . . ?
C6 C7' H7'B 106.0 . . ?
C8' C7' H7'B 106.0 . . ?
H7'A C7' H7'B 106.3 . . ?
C9 C8' C7' 126(2) . . ?
C9 C8' H8'A 105.8 . . ?
C7' C8' H8'A 105.8 . . ?
C9 C8' H8'B 105.8 . . ?
C7' C8' H8'B 105.8 . . ?
H8'A C8' H8'B 106.2 . . ?
C8' C9 C10 131.6(10) . . ?
C10 C9 C8 120.1(10) . . ?
C8' C9 H9C 105.4 . . ?
C10 C9 H9C 104.6 . . ?
C8' C9 H9D 103.0 . . ?
C10 C9 H9D 104.4 . . ?
H9C C9 H9D 105.7 . . ?
C10 C9 H9A 107.5 . . ?
C8 C9 H9A 107.8 . . ?
C10 C9 H9B 107.4 . . ?
C8 C9 H9B 106.4 . . ?
H9A C9 H9B 107.0 . . ?
C9 C10 C11 122.7(12) . . ?
C9 C10 H10A 106.7 . . ?
C11 C10 H10A 106.7 . . ?
C9 C10 H10B 106.7 . . ?
C11 C10 H10B 106.7 . . ?
H10A C10 H10B 106.6 . . ?
C10 C11 C12 118.0(9) . . ?
C10 C11 H11A 107.8 . . ?
C12 C11 H11A 107.8 . . ?
C10 C11 H11B 107.8 . . ?
C12 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
C14 N1 C1 C2 51.8(16) . . . . ?
C13 N1 C1 C2 174.3(12) . . . . ?
C15 N1 C1 C2 -70.4(15) . . . . ?
N1 C1 C2 C3 173.4(15) . . . . ?
C1 C2 C3 C4 177.0(15) . . . . ?
C2 C3 C4 C5 -172.9(14) . . . . ?
C3 C4 C5 C6 -147.3(12) . . . . ?
C4 C5 C6 C7' -178.0(19) . . . . ?
C4 C5 C6 C7 -156.7(13) . . . . ?
C5 C6 C7 C8 -178.2(11) . . . . ?
C6 C7 C8 C9 177.9(13) . . . . ?
C5 C6 C7' C8' 127(2) . . . . ?
C6 C7' C8' C9 172(2) . . . . ?
C7' C8' C9 C10 -130(2) . . . . ?
C7 C8 C9 C10 175.6(15) . . . . ?
C8' C9 C10 C11 -158.1(19) . . . . ?
C8 C9 C10 C11 176.3(14) . . . . ?
C9 C10 C11 C12 -172.6(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A I1 0.99 3.08 3.971(16) 150.0 1_445
C1 H1B I1 0.99 3.12 4.046(15) 157.1 1_455
C13 H13B I1 0.98 3.09 4.054(4) 167.3 2_643
C14 H14A I1 0.98 3.07 3.989(12) 156.7 1_445
C14 H14C I1 0.98 3.22 3.686(12) 111.0 1_545
C15 H15C I1 0.98 3.00 3.939(13) 159.9 1_455

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.087

# start Validation Reply Form
_vrf_PLAT111_c21_c               
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .     100 %Fit  
RESPONSE: Despite of pseudosymmtery (P21/m space group) we have 
solved it and refined in P21. The choice of the latter space 
group was due to the significant deviation from planarity for 
C12-chain (see torsion angles) as well as due to unrealistic 
anisotropic displacement parameters of carbon atoms in the case of P21/m 
space group.
;
_vrf_PLAT213_c21_c               
;
PROBLEM: Atom C15             has ADP max/min Ratio ....    4.1 oblate
RESPONSE: Such ADP is probably the consequence of the correltation 
due to pseudosymmetry.
;

_shelxl_version_number           2014/6


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1567021'
_audit_update_record             
;
2017-08-05 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H56 Eu Na O10'
_chemical_formula_sum            'C64 H56 Eu Na O10'
_chemical_formula_weight         1160.03

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'
Na Na 0.0362 0.0249 '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'
O O 0.0106 0.0060 '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                   25.835(2)
_cell_length_b                   8.3357(8)
_cell_length_c                   25.370(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.1060(19)
_cell_angle_gamma                90
_cell_volume                     5463.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             2376
_exptl_transmission_factor_min   0.697
_exptl_transmission_factor_max   0.793
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.216
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55473
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         0.803
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14499
_reflns_number_gt                12081
_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       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0415P)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         14499
_refine_ls_number_parameters     710
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003

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 0.24020(2) 0.50823(2) 0.16111(2) 0.01622(4) Uani 1 1 d . . . . .
O1 O 0.31562(10) 0.3894(3) 0.12769(9) 0.0219(5) Uani 1 1 d . . . . .
O2 O 0.21695(10) 0.3300(3) 0.09212(9) 0.0190(5) Uani 1 1 d . . . . .
C1 C 0.32853(14) 0.3434(4) 0.08213(13) 0.0194(7) Uani 1 1 d . . . . .
C2 C 0.29361(15) 0.2910(5) 0.04346(14) 0.0201(8) Uani 1 1 d . . . . .
H2A H 0.3072 0.2560 0.0106 0.024 Uiso 1 1 calc R U . . .
C3 C 0.24041(15) 0.2872(4) 0.05026(13) 0.0171(7) Uani 1 1 d . . . . .
C4 C 0.38465(15) 0.3518(5) 0.07012(13) 0.0222(8) Uani 1 1 d . . . . .
C5 C 0.40825(16) 0.2498(5) 0.03376(15) 0.0319(9) Uani 1 1 d . . . . .
H5A H 0.3885 0.1722 0.0151 0.038 Uiso 1 1 calc R U . . .
C6 C 0.46118(17) 0.2637(6) 0.02525(16) 0.0395(11) Uani 1 1 d . . . . .
H6A H 0.4778 0.1927 0.0013 0.047 Uiso 1 1 calc R U . . .
C7 C 0.48979(17) 0.3782(6) 0.05081(18) 0.0426(12) Uani 1 1 d . . . . .
H7A H 0.5258 0.3884 0.0439 0.051 Uiso 1 1 calc R U . . .
C8 C 0.46636(17) 0.4778(5) 0.08636(18) 0.0376(10) Uani 1 1 d . . . . .
H8A H 0.4862 0.5568 0.1043 0.045 Uiso 1 1 calc R U . . .
C9 C 0.41379(16) 0.4642(5) 0.09647(16) 0.0294(9) Uani 1 1 d . . . . .
H9A H 0.3979 0.5326 0.1216 0.035 Uiso 1 1 calc R U . . .
C10 C 0.20693(15) 0.2320(4) 0.00545(13) 0.0203(8) Uani 1 1 d . . . . .
C11 C 0.15731(15) 0.2913(4) 0.00091(14) 0.0245(8) Uani 1 1 d . . . . .
H11A H 0.1442 0.3619 0.0271 0.029 Uiso 1 1 calc R U . . .
C12 C 0.12652(15) 0.2487(5) -0.04150(16) 0.0312(9) Uani 1 1 d . . . . .
H12A H 0.0928 0.2932 -0.0452 0.037 Uiso 1 1 calc R U . . .
C13 C 0.14485(17) 0.1412(5) -0.07853(15) 0.0301(10) Uani 1 1 d . . . . .
H13A H 0.1234 0.1100 -0.1072 0.036 Uiso 1 1 calc R U . . .
C14 C 0.19358(17) 0.0797(5) -0.07414(14) 0.0299(9) Uani 1 1 d . . . . .
H14A H 0.2058 0.0052 -0.0995 0.036 Uiso 1 1 calc R U . . .
C15 C 0.22515(16) 0.1257(4) -0.03279(13) 0.0235(8) Uani 1 1 d . . . . .
H15A H 0.2594 0.0848 -0.0304 0.028 Uiso 1 1 calc R U . . .
O3 O 0.31151(10) 0.6597(3) 0.20068(9) 0.0235(6) Uani 1 1 d . . . . .
O4 O 0.20981(10) 0.7097(3) 0.21942(9) 0.0220(6) Uani 1 1 d . . . . .
C1A C 0.31698(15) 0.7102(4) 0.24755(14) 0.0214(8) Uani 1 1 d . . . . .
C2A C 0.27608(15) 0.7439(5) 0.28160(14) 0.0233(9) Uani 1 1 d . . . . .
H2AA H 0.2840 0.7711 0.3171 0.028 Uiso 1 1 calc R U . . .
C3A C 0.22449(16) 0.7400(4) 0.26655(13) 0.0196(8) Uani 1 1 d . . . . .
C4A C 0.37130(15) 0.7306(4) 0.26636(14) 0.0228(8) Uani 1 1 d . . . . .
C5A C 0.40997(15) 0.6388(5) 0.24424(15) 0.0268(8) Uani 1 1 d . . . . .
H5AA H 0.4018 0.5648 0.2170 0.032 Uiso 1 1 calc R U . . .
C6A C 0.46067(17) 0.6540(5) 0.26159(17) 0.0366(10) Uani 1 1 d . . . . .
H6AA H 0.4872 0.5888 0.2470 0.044 Uiso 1 1 calc R U . . .
C7A C 0.47205(17) 0.7642(5) 0.30004(18) 0.0391(11) Uani 1 1 d . . . . .
H7AA H 0.5068 0.7754 0.3117 0.047 Uiso 1 1 calc R U . . .
C8A C 0.43453(18) 0.8582(5) 0.32184(16) 0.0353(10) Uani 1 1 d . . . . .
H8AA H 0.4432 0.9340 0.3484 0.042 Uiso 1 1 calc R U . . .
C9A C 0.38381(16) 0.8424(5) 0.30505(14) 0.0245(8) Uani 1 1 d . . . . .
H9AA H 0.3575 0.9078 0.3199 0.029 Uiso 1 1 calc R U . . .
C10A C 0.18263(16) 0.7731(4) 0.30574(14) 0.0235(8) Uani 1 1 d . . . . .
C11A C 0.13233(16) 0.7330(5) 0.29168(16) 0.0295(9) Uani 1 1 d . . . . .
H11B H 0.1254 0.6921 0.2574 0.035 Uiso 1 1 calc R U . . .
C12A C 0.09197(18) 0.7521(5) 0.32733(17) 0.0381(11) Uani 1 1 d . . . . .
H12B H 0.0578 0.7211 0.3178 0.046 Uiso 1 1 calc R U . . .
C13A C 0.1016(2) 0.8154(5) 0.37594(17) 0.0390(12) Uani 1 1 d . . . . .
H13B H 0.0737 0.8303 0.3999 0.047 Uiso 1 1 calc R U . . .
C14A C 0.1502(2) 0.8573(5) 0.39057(16) 0.0399(12) Uani 1 1 d . . . . .
H14B H 0.1564 0.9012 0.4245 0.048 Uiso 1 1 calc R U . . .
C15A C 0.19115(17) 0.8355(4) 0.35545(14) 0.0274(9) Uani 1 1 d . . . . .
H15B H 0.2253 0.8639 0.3659 0.033 Uiso 1 1 calc R U . . .
O5 O 0.27133(10) 0.3421(3) 0.22901(9) 0.0218(6) Uani 1 1 d . . . . .
O6 O 0.16868(10) 0.3792(3) 0.20252(9) 0.0205(5) Uani 1 1 d . . . . .
C1B C 0.25343(17) 0.2994(4) 0.27362(13) 0.0204(8) Uani 1 1 d . . . . .
C2B C 0.20115(16) 0.2911(4) 0.28438(13) 0.0220(8) Uani 1 1 d . . . . .
H2BA H 0.1913 0.2598 0.3189 0.026 Uiso 1 1 calc R U . . .
C3B C 0.16176(16) 0.3247(4) 0.24878(13) 0.0212(8) Uani 1 1 d . . . . .
C4B C 0.29216(15) 0.2592(4) 0.31522(14) 0.0233(8) Uani 1 1 d . . . . .
C5B C 0.34277(16) 0.3114(5) 0.30712(15) 0.0286(9) Uani 1 1 d . . . . .
H5BA H 0.3512 0.3680 0.2758 0.034 Uiso 1 1 calc R U . . .
C6B C 0.38100(18) 0.2815(5) 0.34440(18) 0.0387(10) Uani 1 1 d . . . . .
H6BA H 0.4153 0.3196 0.3391 0.046 Uiso 1 1 calc R U . . .
C7B C 0.3685(2) 0.1945(5) 0.38983(15) 0.0379(12) Uani 1 1 d . . . . .
H7BA H 0.3944 0.1716 0.4153 0.046 Uiso 1 1 calc R U . . .
C8B C 0.3194(2) 0.1433(5) 0.39735(15) 0.0363(11) Uani 1 1 d . . . . .
H8BA H 0.3111 0.0848 0.4283 0.044 Uiso 1 1 calc R U . . .
C9B C 0.28086(18) 0.1747(4) 0.36067(13) 0.0272(9) Uani 1 1 d . . . . .
H9BA H 0.2466 0.1380 0.3668 0.033 Uiso 1 1 calc R U . . .
C10B C 0.10679(15) 0.3024(4) 0.26559(13) 0.0217(8) Uani 1 1 d . . . . .
C11B C 0.06808(15) 0.3943(4) 0.24307(14) 0.0251(8) Uani 1 1 d . . . . .
H11C H 0.0763 0.4653 0.2150 0.030 Uiso 1 1 calc R U . . .
C12B C 0.01759(17) 0.3842(5) 0.26080(17) 0.0334(10) Uani 1 1 d . . . . .
H12C H -0.0085 0.4490 0.2452 0.040 Uiso 1 1 calc R U . . .
C13B C 0.00503(16) 0.2800(5) 0.30121(17) 0.0341(10) Uani 1 1 d . . . . .
H13C H -0.0294 0.2753 0.3141 0.041 Uiso 1 1 calc R U . . .
C14B C 0.04271(16) 0.1834(5) 0.32265(14) 0.0294(9) Uani 1 1 d . . . . .
H14C H 0.0339 0.1088 0.3495 0.035 Uiso 1 1 calc R U . . .
C15B C 0.09286(17) 0.1938(5) 0.30558(14) 0.0263(9) Uani 1 1 d . . . . .
H15C H 0.1186 0.1268 0.3209 0.032 Uiso 1 1 calc R U . . .
O7 O 0.27199(10) 0.7000(3) 0.09968(9) 0.0217(6) Uani 1 1 d . . . . .
O8 O 0.16945(10) 0.6343(3) 0.11567(9) 0.0231(6) Uani 1 1 d . . . . .
C1C C 0.25817(18) 0.7240(4) 0.05179(12) 0.0187(7) Uani 1 1 d . . . . .
C2C C 0.20728(14) 0.7208(4) 0.03527(13) 0.0192(7) Uani 1 1 d . . . . .
H2CA H 0.2001 0.7415 -0.0008 0.023 Uiso 1 1 calc R U . . .
C3C C 0.16501(15) 0.6880(4) 0.06961(14) 0.0197(7) Uani 1 1 d . . . . .
C4C C 0.30127(15) 0.7627(4) 0.01385(14) 0.0208(7) Uani 1 1 d . . . . .
C5C C 0.35079(15) 0.7799(5) 0.03397(15) 0.0283(9) Uani 1 1 d . . . . .
H5CA H 0.3569 0.7633 0.0705 0.034 Uiso 1 1 calc R U . . .
C6C C 0.39149(17) 0.8213(6) 0.00102(16) 0.0367(10) Uani 1 1 d . . . . .
H6CA H 0.4253 0.8338 0.0151 0.044 Uiso 1 1 calc R U . . .
C7C C 0.38298(17) 0.8444(5) -0.05205(16) 0.0322(10) Uani 1 1 d . . . . .
H7CA H 0.4109 0.8719 -0.0746 0.039 Uiso 1 1 calc R U . . .
C8C C 0.33400(17) 0.8274(5) -0.07206(15) 0.0318(10) Uani 1 1 d . . . . .
H8CA H 0.3281 0.8454 -0.1086 0.038 Uiso 1 1 calc R U . . .
C9C C 0.29326(16) 0.7846(5) -0.04012(15) 0.0274(9) Uani 1 1 d . . . . .
H9CA H 0.2597 0.7700 -0.0548 0.033 Uiso 1 1 calc R U . . .
C10C C 0.11252(15) 0.7169(4) 0.04864(13) 0.0189(7) Uani 1 1 d . . . . .
C11C C 0.07215(15) 0.6207(5) 0.06608(14) 0.0237(8) Uani 1 1 d . . . . .
H11D H 0.0784 0.5419 0.0924 0.028 Uiso 1 1 calc R U . . .
C12C C 0.02328(16) 0.6388(5) 0.04554(15) 0.0293(9) Uani 1 1 d . . . . .
H12D H -0.0040 0.5705 0.0567 0.035 Uiso 1 1 calc R U . . .
C13C C 0.01400(17) 0.7571(5) 0.00846(15) 0.0334(10) Uani 1 1 d . . . . .
H13D H -0.0198 0.7698 -0.0058 0.040 Uiso 1 1 calc R U . . .
C14C C 0.05326(15) 0.8563(5) -0.00793(14) 0.0270(8) Uani 1 1 d . . . . .
H14D H 0.0465 0.9392 -0.0327 0.032 Uiso 1 1 calc R U . . .
C15C C 0.10248(15) 0.8348(5) 0.01175(14) 0.0249(8) Uani 1 1 d . . . . .
H15D H 0.1298 0.9017 -0.0002 0.030 Uiso 1 1 calc R U . . .
Na1 Na 0.26431(12) 0.9070(3) 0.16140(9) 0.0298(6) Uani 0.680(3) 1 d . . P A 1
O1S O 0.32589(17) 1.0790(6) 0.1882(2) 0.0324(11) Uani 0.680(3) 1 d D . P A 1
H1SO H 0.3146 1.1845 0.1965 0.039 Uiso 0.680(3) 1 d R U P A 1
C1S C 0.3814(2) 1.1001(8) 0.1894(2) 0.0309(13) Uani 0.680(3) 1 d D . P A 1
H1SA H 0.3948 1.0809 0.2254 0.037 Uiso 0.680(3) 1 calc R U P A 1
H1SB H 0.3905 1.2110 0.1789 0.037 Uiso 0.680(3) 1 calc R U P A 1
C2S C 0.4047(3) 0.9821(7) 0.1516(2) 0.0418(16) Uani 0.680(3) 1 d D . P A 1
H2SA H 0.4424 0.9940 0.1516 0.063 Uiso 0.680(3) 1 calc R U P A 1
H2SB H 0.3956 0.8729 0.1624 0.063 Uiso 0.680(3) 1 calc R U P A 1
H2SC H 0.3913 1.0025 0.1160 0.063 Uiso 0.680(3) 1 calc R U P A 1
O2S O 0.1904(2) 1.0370(7) 0.1416(2) 0.0373(13) Uani 0.680(3) 1 d D . P A 1
H2SO H 0.1932 1.1211 0.1165 0.045 Uiso 0.680(3) 1 calc R U P A 1
C3S C 0.1392(2) 1.0079(7) 0.1625(3) 0.0308(13) Uani 0.680(3) 1 d D . P A 1
H3SA H 0.1386 1.0389 0.2002 0.037 Uiso 0.680(3) 1 calc R U P A 1
H3SB H 0.1316 0.8917 0.1604 0.037 Uiso 0.680(3) 1 calc R U P A 1
C4S C 0.0978(3) 1.0988(10) 0.1337(3) 0.0430(19) Uani 0.680(3) 1 d D . P A 1
H4SA H 0.0640 1.0747 0.1494 0.065 Uiso 0.680(3) 1 calc R U P A 1
H4SB H 0.1046 1.2141 0.1364 0.065 Uiso 0.680(3) 1 calc R U P A 1
H4SC H 0.0976 1.0668 0.0966 0.065 Uiso 0.680(3) 1 calc R U P A 1
Na1' Na 0.2339(2) 0.9049(6) 0.1590(2) 0.0298(6) Uani 0.320(3) 1 d . . P A 2
O1S' O 0.3049(4) 1.0467(14) 0.1829(5) 0.0324(11) Uani 0.320(3) 1 d D . P A 2
H1SX H 0.3138 1.1403 0.1927 0.039 Uiso 0.320(3) 1 d R U P A 2
C1S' C 0.3543(3) 1.0131(14) 0.1585(6) 0.0309(13) Uani 0.320(3) 1 d D . P A 2
H1SC H 0.3518 1.0427 0.1207 0.037 Uiso 0.320(3) 1 calc R U P A 2
H1SD H 0.3603 0.8960 0.1602 0.037 Uiso 0.320(3) 1 calc R U P A 2
C2S' C 0.4006(5) 1.096(2) 0.1815(6) 0.0418(16) Uani 0.320(3) 1 d D . P A 2
H2SD H 0.4317 1.0648 0.1620 0.063 Uiso 0.320(3) 1 calc R U P A 2
H2SE H 0.3959 1.2126 0.1790 0.063 Uiso 0.320(3) 1 calc R U P A 2
H2SF H 0.4044 1.0654 0.2186 0.063 Uiso 0.320(3) 1 calc R U P A 2
O2S' O 0.1667(4) 1.0490(17) 0.1322(5) 0.0373(13) Uani 0.320(3) 1 d D . P A 2
H2SX H 0.1768 1.1459 0.1304 0.045 Uiso 0.320(3) 1 d R U P A 2
C3S' C 0.1152(5) 1.0279(18) 0.1532(6) 0.0308(13) Uani 0.320(3) 1 d D . P A 2
H3SC H 0.1150 1.0610 0.1907 0.037 Uiso 0.320(3) 1 calc R U P A 2
H3SD H 0.1060 0.9127 0.1517 0.037 Uiso 0.320(3) 1 calc R U P A 2
C4S' C 0.0749(6) 1.122(2) 0.1240(8) 0.0430(19) Uani 0.320(3) 1 d D . P A 2
H4SD H 0.0409 1.1035 0.1399 0.065 Uiso 0.320(3) 1 calc R U P A 2
H4SE H 0.0832 1.2369 0.1260 0.065 Uiso 0.320(3) 1 calc R U P A 2
H4SF H 0.0742 1.0886 0.0870 0.065 Uiso 0.320(3) 1 calc R U P A 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 O1 2.346(2) . ?
Eu1 O5 2.351(2) . ?
Eu1 O2 2.373(2) . ?
Eu1 O4 2.373(2) . ?
Eu1 O7 2.380(2) . ?
Eu1 O6 2.384(2) . ?
Eu1 O8 2.401(2) . ?
Eu1 O3 2.447(2) . ?
Eu1 Na1' 3.311(5) . ?
Eu1 Na1 3.382(2) . ?
O1 C1 1.263(4) . ?
O2 C3 1.275(4) . ?
C1 C2 1.402(5) . ?
C1 C4 1.484(5) . ?
C2 C3 1.386(5) . ?
C2 H2A 0.9500 . ?
C3 C10 1.499(5) . ?
C4 C9 1.374(5) . ?
C4 C5 1.396(5) . ?
C5 C6 1.390(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.370(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.368(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.387(6) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.379(5) . ?
C10 C15 1.397(5) . ?
C11 C12 1.383(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.364(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
O3 C1A 1.269(4) . ?
O3 Na1 2.594(4) . ?
O4 C3A 1.279(4) . ?
O4 Na1' 2.322(6) . ?
O4 Na1 2.619(4) . ?
C1A C2A 1.395(5) . ?
C1A C4A 1.491(5) . ?
C1A Na1 3.051(4) . ?
C2A C3A 1.386(6) . ?
C2A H2AA 0.9500 . ?
C3A C10A 1.496(5) . ?
C3A Na1' 3.066(6) . ?
C4A C5A 1.378(5) . ?
C4A C9A 1.391(5) . ?
C5A C6A 1.387(6) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.372(6) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.364(6) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.383(6) . ?
C8A H8AA 0.9500 . ?
C9A H9AA 0.9500 . ?
C10A C15A 1.382(5) . ?
C10A C11A 1.388(6) . ?
C11A C12A 1.391(6) . ?
C11A H11B 0.9500 . ?
C12A C13A 1.364(6) . ?
C12A H12B 0.9500 . ?
C13A C14A 1.355(7) . ?
C13A H13B 0.9500 . ?
C14A C15A 1.396(6) . ?
C14A H14B 0.9500 . ?
C15A H15B 0.9500 . ?
O5 C1B 1.274(4) . ?
O6 C3B 1.271(4) . ?
C1B C2B 1.380(6) . ?
C1B C4B 1.491(5) . ?
C2B C3B 1.388(5) . ?
C2B H2BA 0.9500 . ?
C3B C10B 1.495(6) . ?
C4B C9B 1.383(5) . ?
C4B C5B 1.393(6) . ?
C5B C6B 1.389(5) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.400(6) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.352(7) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.386(6) . ?
C8B H8BA 0.9500 . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.382(5) . ?
C10B C15B 1.407(5) . ?
C11B C12B 1.383(6) . ?
C11B H11C 0.9500 . ?
C12B C13B 1.383(6) . ?
C12B H12C 0.9500 . ?
C13B C14B 1.375(6) . ?
C13B H13C 0.9500 . ?
C14B C15B 1.370(6) . ?
C14B H14C 0.9500 . ?
C15B H15C 0.9500 . ?
O7 C1C 1.281(4) . ?
O7 Na1 2.339(3) . ?
O7 Na1' 2.481(6) . ?
O8 C3C 1.257(4) . ?
O8 Na1' 3.010(6) . ?
C1C C2C 1.379(6) . ?
C1C C4C 1.508(5) . ?
C2C C3C 1.425(5) . ?
C2C H2CA 0.9500 . ?
C3C C10C 1.476(5) . ?
C4C C5C 1.384(5) . ?
C4C C9C 1.396(5) . ?
C5C C6C 1.388(5) . ?
C5C H5CA 0.9500 . ?
C6C C7C 1.377(6) . ?
C6C H6CA 0.9500 . ?
C7C C8C 1.370(6) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.377(6) . ?
C8C H8CA 0.9500 . ?
C9C H9CA 0.9500 . ?
C10C C15C 1.381(5) . ?
C10C C11C 1.388(5) . ?
C11C C12C 1.373(5) . ?
C11C H11D 0.9500 . ?
C12C C13C 1.383(6) . ?
C12C H12D 0.9500 . ?
C13C C14C 1.374(6) . ?
C13C H13D 0.9500 . ?
C14C C15C 1.377(5) . ?
C14C H14D 0.9500 . ?
C15C H15D 0.9500 . ?
Na1 O1S 2.246(5) . ?
Na1 O2S 2.251(6) . ?
O1S C1S 1.446(5) . ?
O1S H1SO 0.9500 . ?
C1S C2S 1.500(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O2S C3S 1.446(5) . ?
O2S H2SO 0.9500 . ?
C3S C4S 1.500(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
Na1' O2S' 2.216(12) . ?
Na1' O1S' 2.265(11) . ?
Na1' H2SX 2.5937 . ?
O1S' C1S' 1.446(5) . ?
O1S' H1SX 0.8501 . ?
C1S' C2S' 1.500(6) . ?
C1S' H1SC 0.9900 . ?
C1S' H1SD 0.9900 . ?
C2S' H2SD 0.9800 . ?
C2S' H2SE 0.9800 . ?
C2S' H2SF 0.9800 . ?
O2S' C3S' 1.446(5) . ?
O2S' H2SX 0.8500 . ?
C3S' C4S' 1.500(6) . ?
C3S' H3SC 0.9900 . ?
C3S' H3SD 0.9900 . ?
C4S' H4SD 0.9800 . ?
C4S' H4SE 0.9800 . ?
C4S' H4SF 0.9800 . ?

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 O5 74.51(8) . . ?
O1 Eu1 O2 71.22(9) . . ?
O5 Eu1 O2 104.91(8) . . ?
O1 Eu1 O4 143.16(9) . . ?
O5 Eu1 O4 94.21(8) . . ?
O2 Eu1 O4 145.05(9) . . ?
O1 Eu1 O7 76.05(9) . . ?
O5 Eu1 O7 139.25(9) . . ?
O2 Eu1 O7 91.41(8) . . ?
O4 Eu1 O7 92.75(8) . . ?
O1 Eu1 O6 127.87(8) . . ?
O5 Eu1 O6 71.08(8) . . ?
O2 Eu1 O6 81.20(8) . . ?
O4 Eu1 O6 77.70(9) . . ?
O7 Eu1 O6 149.37(8) . . ?
O1 Eu1 O8 130.03(8) . . ?
O5 Eu1 O8 150.30(9) . . ?
O2 Eu1 O8 74.25(9) . . ?
O4 Eu1 O8 74.75(8) . . ?
O7 Eu1 O8 69.81(8) . . ?
O6 Eu1 O8 79.58(8) . . ?
O1 Eu1 O3 74.98(8) . . ?
O5 Eu1 O3 75.35(9) . . ?
O2 Eu1 O3 144.60(9) . . ?
O4 Eu1 O3 68.22(9) . . ?
O7 Eu1 O3 70.23(8) . . ?
O6 Eu1 O3 129.47(7) . . ?
O8 Eu1 O3 122.88(8) . . ?
O1 Eu1 Na1' 117.16(12) . . ?
O5 Eu1 Na1' 128.11(11) . . ?
O2 Eu1 Na1' 126.94(11) . . ?
O4 Eu1 Na1' 44.53(11) . . ?
O7 Eu1 Na1' 48.35(11) . . ?
O6 Eu1 Na1' 114.83(12) . . ?
O8 Eu1 Na1' 61.16(12) . . ?
O3 Eu1 Na1' 61.87(12) . . ?
O1 Eu1 Na1 105.23(8) . . ?
O5 Eu1 Na1 120.98(7) . . ?
O2 Eu1 Na1 131.57(7) . . ?
O4 Eu1 Na1 50.51(8) . . ?
O7 Eu1 Na1 43.74(7) . . ?
O6 Eu1 Na1 125.84(8) . . ?
O8 Eu1 Na1 73.19(8) . . ?
O3 Eu1 Na1 49.73(8) . . ?
C1 O1 Eu1 132.8(2) . . ?
C3 O2 Eu1 132.0(2) . . ?
O1 C1 C2 124.4(3) . . ?
O1 C1 C4 115.7(3) . . ?
C2 C1 C4 119.9(3) . . ?
C3 C2 C1 123.9(3) . . ?
C3 C2 H2A 118.1 . . ?
C1 C2 H2A 118.1 . . ?
O2 C3 C2 124.8(3) . . ?
O2 C3 C10 116.3(3) . . ?
C2 C3 C10 118.9(3) . . ?
C9 C4 C5 119.8(4) . . ?
C9 C4 C1 117.8(3) . . ?
C5 C4 C1 122.4(4) . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C4 C9 C8 120.1(4) . . ?
C4 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C15 119.0(3) . . ?
C11 C10 C3 119.2(3) . . ?
C15 C10 C3 121.8(3) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C14 C15 C10 120.3(4) . . ?
C14 C15 H15A 119.9 . . ?
C10 C15 H15A 119.9 . . ?
C1A O3 Eu1 129.6(2) . . ?
C1A O3 Na1 98.5(2) . . ?
Eu1 O3 Na1 84.22(10) . . ?
C3A O4 Na1' 113.6(3) . . ?
C3A O4 Eu1 128.7(2) . . ?
Na1' O4 Eu1 89.70(15) . . ?
C3A O4 Na1 104.0(2) . . ?
Eu1 O4 Na1 85.14(9) . . ?
O3 C1A C2A 124.3(4) . . ?
O3 C1A C4A 116.1(3) . . ?
C2A C1A C4A 119.5(3) . . ?
O3 C1A Na1 57.24(19) . . ?
C2A C1A Na1 89.9(2) . . ?
C4A C1A Na1 125.9(2) . . ?
C3A C2A C1A 123.6(3) . . ?
C3A C2A H2AA 118.2 . . ?
C1A C2A H2AA 118.2 . . ?
O4 C3A C2A 123.1(4) . . ?
O4 C3A C10A 116.4(4) . . ?
C2A C3A C10A 120.6(3) . . ?
O4 C3A Na1' 44.0(2) . . ?
C2A C3A Na1' 99.0(3) . . ?
C10A C3A Na1' 124.6(3) . . ?
C5A C4A C9A 119.4(4) . . ?
C5A C4A C1A 119.3(3) . . ?
C9A C4A C1A 121.3(4) . . ?
C4A C5A C6A 120.3(4) . . ?
C4A C5A H5AA 119.8 . . ?
C6A C5A H5AA 119.8 . . ?
C7A C6A C5A 119.2(4) . . ?
C7A C6A H6AA 120.4 . . ?
C5A C6A H6AA 120.4 . . ?
C8A C7A C6A 121.4(4) . . ?
C8A C7A H7AA 119.3 . . ?
C6A C7A H7AA 119.3 . . ?
C7A C8A C9A 119.6(4) . . ?
C7A C8A H8AA 120.2 . . ?
C9A C8A H8AA 120.2 . . ?
C8A C9A C4A 120.0(4) . . ?
C8A C9A H9AA 120.0 . . ?
C4A C9A H9AA 120.0 . . ?
C15A C10A C11A 118.2(4) . . ?
C15A C10A C3A 124.2(4) . . ?
C11A C10A C3A 117.5(3) . . ?
C10A C11A C12A 120.5(4) . . ?
C10A C11A H11B 119.7 . . ?
C12A C11A H11B 119.7 . . ?
C13A C12A C11A 119.8(4) . . ?
C13A C12A H12B 120.1 . . ?
C11A C12A H12B 120.1 . . ?
C14A C13A C12A 120.9(4) . . ?
C14A C13A H13B 119.5 . . ?
C12A C13A H13B 119.5 . . ?
C13A C14A C15A 119.7(4) . . ?
C13A C14A H14B 120.2 . . ?
C15A C14A H14B 120.2 . . ?
C10A C15A C14A 120.8(4) . . ?
C10A C15A H15B 119.6 . . ?
C14A C15A H15B 119.6 . . ?
C1B O5 Eu1 133.7(2) . . ?
C3B O6 Eu1 132.7(2) . . ?
O5 C1B C2B 123.1(3) . . ?
O5 C1B C4B 116.6(4) . . ?
C2B C1B C4B 120.3(3) . . ?
C1B C2B C3B 125.3(3) . . ?
C1B C2B H2BA 117.4 . . ?
C3B C2B H2BA 117.4 . . ?
O6 C3B C2B 124.7(4) . . ?
O6 C3B C10B 116.3(3) . . ?
C2B C3B C10B 119.0(3) . . ?
C9B C4B C5B 118.8(4) . . ?
C9B C4B C1B 124.2(4) . . ?
C5B C4B C1B 117.0(3) . . ?
C4B C5B C6B 120.7(4) . . ?
C4B C5B H5BA 119.7 . . ?
C6B C5B H5BA 119.7 . . ?
C5B C6B C7B 119.2(4) . . ?
C5B C6B H6BA 120.4 . . ?
C7B C6B H6BA 120.4 . . ?
C8B C7B C6B 119.9(4) . . ?
C8B C7B H7BA 120.1 . . ?
C6B C7B H7BA 120.1 . . ?
C7B C8B C9B 121.2(4) . . ?
C7B C8B H8BA 119.4 . . ?
C9B C8B H8BA 119.4 . . ?
C4B C9B C8B 120.2(4) . . ?
C4B C9B H9BA 119.9 . . ?
C8B C9B H9BA 119.9 . . ?
C11B C10B C15B 117.9(4) . . ?
C11B C10B C3B 120.0(3) . . ?
C15B C10B C3B 122.0(4) . . ?
C10B C11B C12B 120.9(4) . . ?
C10B C11B H11C 119.5 . . ?
C12B C11B H11C 119.5 . . ?
C11B C12B C13B 120.1(4) . . ?
C11B C12B H12C 119.9 . . ?
C13B C12B H12C 119.9 . . ?
C14B C13B C12B 119.6(4) . . ?
C14B C13B H13C 120.2 . . ?
C12B C13B H13C 120.2 . . ?
C15B C14B C13B 120.5(4) . . ?
C15B C14B H14C 119.8 . . ?
C13B C14B H14C 119.8 . . ?
C14B C15B C10B 120.8(4) . . ?
C14B C15B H15C 119.6 . . ?
C10B C15B H15C 119.6 . . ?
C1C O7 Na1 119.7(2) . . ?
C1C O7 Eu1 129.0(2) . . ?
Na1 O7 Eu1 91.56(10) . . ?
C1C O7 Na1' 110.9(3) . . ?
Eu1 O7 Na1' 85.86(14) . . ?
C3C O8 Eu1 132.1(2) . . ?
C3C O8 Na1' 97.0(2) . . ?
Eu1 O8 Na1' 74.51(13) . . ?
O7 C1C C2C 123.3(3) . . ?
O7 C1C C4C 115.7(4) . . ?
C2C C1C C4C 121.0(3) . . ?
C1C C2C C3C 123.3(3) . . ?
C1C C2C H2CA 118.3 . . ?
C3C C2C H2CA 118.3 . . ?
O8 C3C C2C 124.6(3) . . ?
O8 C3C C10C 118.4(3) . . ?
C2C C3C C10C 117.0(3) . . ?
C5C C4C C9C 118.9(4) . . ?
C5C C4C C1C 118.0(3) . . ?
C9C C4C C1C 123.1(4) . . ?
C6C C5C C4C 120.3(4) . . ?
C6C C5C H5CA 119.9 . . ?
C4C C5C H5CA 119.9 . . ?
C7C C6C C5C 120.2(4) . . ?
C7C C6C H6CA 119.9 . . ?
C5C C6C H6CA 119.9 . . ?
C8C C7C C6C 119.6(4) . . ?
C8C C7C H7CA 120.2 . . ?
C6C C7C H7CA 120.2 . . ?
C7C C8C C9C 121.0(4) . . ?
C7C C8C H8CA 119.5 . . ?
C9C C8C H8CA 119.5 . . ?
C8C C9C C4C 119.9(4) . . ?
C8C C9C H9CA 120.0 . . ?
C4C C9C H9CA 120.0 . . ?
C15C C10C C11C 119.1(4) . . ?
C15C C10C C3C 122.1(3) . . ?
C11C C10C C3C 118.8(3) . . ?
C12C C11C C10C 120.4(4) . . ?
C12C C11C H11D 119.8 . . ?
C10C C11C H11D 119.8 . . ?
C11C C12C C13C 119.6(4) . . ?
C11C C12C H12D 120.2 . . ?
C13C C12C H12D 120.2 . . ?
C14C C13C C12C 120.5(4) . . ?
C14C C13C H13D 119.7 . . ?
C12C C13C H13D 119.7 . . ?
C13C C14C C15C 119.6(4) . . ?
C13C C14C H14D 120.2 . . ?
C15C C14C H14D 120.2 . . ?
C10C C15C C14C 120.7(4) . . ?
C10C C15C H15D 119.7 . . ?
C14C C15C H15D 119.7 . . ?
O1S Na1 O2S 111.1(2) . . ?
O1S Na1 O7 127.78(19) . . ?
O2S Na1 O7 106.19(18) . . ?
O1S Na1 O3 93.38(18) . . ?
O2S Na1 O3 150.02(18) . . ?
O7 Na1 O3 68.30(10) . . ?
O1S Na1 O4 127.73(18) . . ?
O2S Na1 O4 88.33(17) . . ?
O7 Na1 O4 87.67(10) . . ?
O3 Na1 O4 62.47(10) . . ?
O1S Na1 C1A 79.15(18) . . ?
O2S Na1 C1A 142.70(19) . . ?
O7 Na1 C1A 92.56(11) . . ?
O3 Na1 C1A 24.30(8) . . ?
O4 Na1 C1A 59.96(10) . . ?
O1S Na1 Eu1 139.33(17) . . ?
O2S Na1 Eu1 108.45(16) . . ?
O7 Na1 Eu1 44.70(7) . . ?
O3 Na1 Eu1 46.05(7) . . ?
O4 Na1 Eu1 44.35(6) . . ?
C1A Na1 Eu1 63.58(8) . . ?
C1S O1S Na1 141.8(4) . . ?
C1S O1S H1SO 100.8 . . ?
Na1 O1S H1SO 116.2 . . ?
O1S C1S C2S 107.8(5) . . ?
O1S C1S H1SA 110.1 . . ?
C2S C1S H1SA 110.1 . . ?
O1S C1S H1SB 110.1 . . ?
C2S C1S H1SB 110.1 . . ?
H1SA C1S H1SB 108.5 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C3S O2S Na1 127.8(4) . . ?
C3S O2S H2SO 116.1 . . ?
Na1 O2S H2SO 116.1 . . ?
O2S C3S C4S 112.9(5) . . ?
O2S C3S H3SA 109.0 . . ?
C4S C3S H3SA 109.0 . . ?
O2S C3S H3SB 109.0 . . ?
C4S C3S H3SB 109.0 . . ?
H3SA C3S H3SB 107.8 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O2S' Na1' O1S' 115.7(5) . . ?
O2S' Na1' O4 111.8(4) . . ?
O1S' Na1' O4 114.0(4) . . ?
O2S' Na1' O7 119.9(4) . . ?
O1S' Na1' O7 101.5(4) . . ?
O4 Na1' O7 91.43(18) . . ?
O2S' Na1' O8 82.1(4) . . ?
O1S' Na1' O8 159.5(4) . . ?
O4 Na1' O8 64.34(14) . . ?
O7 Na1' O8 58.83(13) . . ?
O2S' Na1' C3A 116.9(4) . . ?
O1S' Na1' C3A 93.5(4) . . ?
O4 Na1' C3A 22.47(10) . . ?
O7 Na1' C3A 105.25(19) . . ?
O8 Na1' C3A 86.78(16) . . ?
O2S' Na1' Eu1 125.8(4) . . ?
O1S' Na1' Eu1 118.5(4) . . ?
O4 Na1' Eu1 45.77(11) . . ?
O7 Na1' Eu1 45.79(10) . . ?
O8 Na1' Eu1 44.33(8) . . ?
C3A Na1' Eu1 62.70(11) . . ?
O2S' Na1' H2SX 18.3 . . ?
O1S' Na1' H2SX 97.5 . . ?
O4 Na1' H2SX 125.0 . . ?
O7 Na1' H2SX 126.2 . . ?
O8 Na1' H2SX 99.5 . . ?
C3A Na1' H2SX 123.3 . . ?
Eu1 Na1' H2SX 143.7 . . ?
C1S' O1S' Na1' 119.9(8) . . ?
C1S' O1S' H1SX 93.8 . . ?
Na1' O1S' H1SX 140.8 . . ?
O1S' C1S' C2S' 116.5(11) . . ?
O1S' C1S' H1SC 108.2 . . ?
C2S' C1S' H1SC 108.2 . . ?
O1S' C1S' H1SD 108.2 . . ?
C2S' C1S' H1SD 108.2 . . ?
H1SC C1S' H1SD 107.3 . . ?
C1S' C2S' H2SD 109.5 . . ?
C1S' C2S' H2SE 109.5 . . ?
H2SD C2S' H2SE 109.5 . . ?
C1S' C2S' H2SF 109.5 . . ?
H2SD C2S' H2SF 109.5 . . ?
H2SE C2S' H2SF 109.5 . . ?
C3S' O2S' Na1' 122.9(9) . . ?
C3S' O2S' H2SX 114.7 . . ?
Na1' O2S' H2SX 106.9 . . ?
O2S' C3S' C4S' 113.1(11) . . ?
O2S' C3S' H3SC 109.0 . . ?
C4S' C3S' H3SC 109.0 . . ?
O2S' C3S' H3SD 109.0 . . ?
C4S' C3S' H3SD 108.9 . . ?
H3SC C3S' H3SD 107.8 . . ?
C3S' C4S' H4SD 109.5 . . ?
C3S' C4S' H4SE 109.4 . . ?
H4SD C4S' H4SE 109.5 . . ?
C3S' C4S' H4SF 109.5 . . ?
H4SD C4S' H4SF 109.5 . . ?
H4SE C4S' H4SF 109.5 . . ?

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
Eu1 O1 C1 C2 -28.3(5) . . . . ?
Eu1 O1 C1 C4 150.0(2) . . . . ?
O1 C1 C2 C3 1.7(6) . . . . ?
C4 C1 C2 C3 -176.5(4) . . . . ?
Eu1 O2 C3 C2 24.7(5) . . . . ?
Eu1 O2 C3 C10 -154.3(2) . . . . ?
C1 C2 C3 O2 -0.2(6) . . . . ?
C1 C2 C3 C10 178.6(3) . . . . ?
O1 C1 C4 C9 -27.2(5) . . . . ?
C2 C1 C4 C9 151.2(3) . . . . ?
O1 C1 C4 C5 152.3(3) . . . . ?
C2 C1 C4 C5 -29.3(5) . . . . ?
C9 C4 C5 C6 0.4(6) . . . . ?
C1 C4 C5 C6 -179.1(4) . . . . ?
C4 C5 C6 C7 -1.9(6) . . . . ?
C5 C6 C7 C8 1.8(7) . . . . ?
C6 C7 C8 C9 -0.4(7) . . . . ?
C5 C4 C9 C8 1.0(6) . . . . ?
C1 C4 C9 C8 -179.5(3) . . . . ?
C7 C8 C9 C4 -1.0(6) . . . . ?
O2 C3 C10 C11 28.0(5) . . . . ?
C2 C3 C10 C11 -150.9(4) . . . . ?
O2 C3 C10 C15 -153.9(3) . . . . ?
C2 C3 C10 C15 27.1(5) . . . . ?
C15 C10 C11 C12 -1.4(5) . . . . ?
C3 C10 C11 C12 176.7(3) . . . . ?
C10 C11 C12 C13 2.5(6) . . . . ?
C11 C12 C13 C14 -1.5(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C10 1.7(6) . . . . ?
C11 C10 C15 C14 -0.7(5) . . . . ?
C3 C10 C15 C14 -178.7(3) . . . . ?
Eu1 O3 C1A C2A -25.8(5) . . . . ?
Na1 O3 C1A C2A 63.7(4) . . . . ?
Eu1 O3 C1A C4A 153.0(2) . . . . ?
Na1 O3 C1A C4A -117.5(3) . . . . ?
Eu1 O3 C1A Na1 -89.5(3) . . . . ?
O3 C1A C2A C3A -6.1(6) . . . . ?
C4A C1A C2A C3A 175.1(4) . . . . ?
Na1 C1A C2A C3A 42.8(4) . . . . ?
Na1' O4 C3A C2A -66.1(4) . . . . ?
Eu1 O4 C3A C2A 43.9(5) . . . . ?
Na1 O4 C3A C2A -51.1(4) . . . . ?
Na1' O4 C3A C10A 113.5(3) . . . . ?
Eu1 O4 C3A C10A -136.6(3) . . . . ?
Na1 O4 C3A C10A 128.4(3) . . . . ?
Eu1 O4 C3A Na1' 110.0(3) . . . . ?
C1A C2A C3A O4 -2.2(6) . . . . ?
C1A C2A C3A C10A 178.3(3) . . . . ?
C1A C2A C3A Na1' -42.2(4) . . . . ?
O3 C1A C4A C5A -26.3(5) . . . . ?
C2A C1A C4A C5A 152.5(4) . . . . ?
Na1 C1A C4A C5A -93.4(4) . . . . ?
O3 C1A C4A C9A 152.4(3) . . . . ?
C2A C1A C4A C9A -28.7(5) . . . . ?
Na1 C1A C4A C9A 85.3(4) . . . . ?
C9A C4A C5A C6A 2.1(6) . . . . ?
C1A C4A C5A C6A -179.1(4) . . . . ?
C4A C5A C6A C7A -1.7(6) . . . . ?
C5A C6A C7A C8A 0.5(7) . . . . ?
C6A C7A C8A C9A 0.1(7) . . . . ?
C7A C8A C9A C4A 0.3(6) . . . . ?
C5A C4A C9A C8A -1.4(6) . . . . ?
C1A C4A C9A C8A 179.8(4) . . . . ?
O4 C3A C10A C15A -167.9(3) . . . . ?
C2A C3A C10A C15A 11.6(6) . . . . ?
Na1' C3A C10A C15A -117.3(4) . . . . ?
O4 C3A C10A C11A 14.5(5) . . . . ?
C2A C3A C10A C11A -166.0(4) . . . . ?
Na1' C3A C10A C11A 65.1(4) . . . . ?
C15A C10A C11A C12A -1.4(6) . . . . ?
C3A C10A C11A C12A 176.4(4) . . . . ?
C10A C11A C12A C13A 2.0(6) . . . . ?
C11A C12A C13A C14A -1.3(7) . . . . ?
C12A C13A C14A C15A 0.0(7) . . . . ?
C11A C10A C15A C14A 0.1(5) . . . . ?
C3A C10A C15A C14A -177.5(4) . . . . ?
C13A C14A C15A C10A 0.6(6) . . . . ?
Eu1 O5 C1B C2B 27.5(5) . . . . ?
Eu1 O5 C1B C4B -151.9(2) . . . . ?
O5 C1B C2B C3B 1.1(6) . . . . ?
C4B C1B C2B C3B -179.6(3) . . . . ?
Eu1 O6 C3B C2B -17.7(5) . . . . ?
Eu1 O6 C3B C10B 160.0(2) . . . . ?
C1B C2B C3B O6 -5.4(6) . . . . ?
C1B C2B C3B C10B 177.0(3) . . . . ?
O5 C1B C4B C9B -163.5(3) . . . . ?
C2B C1B C4B C9B 17.2(5) . . . . ?
O5 C1B C4B C5B 16.7(5) . . . . ?
C2B C1B C4B C5B -162.7(3) . . . . ?
C9B C4B C5B C6B -1.1(6) . . . . ?
C1B C4B C5B C6B 178.8(3) . . . . ?
C4B C5B C6B C7B 1.6(6) . . . . ?
C5B C6B C7B C8B -1.2(6) . . . . ?
C6B C7B C8B C9B 0.3(6) . . . . ?
C5B C4B C9B C8B 0.1(5) . . . . ?
C1B C4B C9B C8B -179.7(3) . . . . ?
C7B C8B C9B C4B 0.3(6) . . . . ?
O6 C3B C10B C11B -26.0(5) . . . . ?
C2B C3B C10B C11B 151.8(3) . . . . ?
O6 C3B C10B C15B 156.5(3) . . . . ?
C2B C3B C10B C15B -25.8(5) . . . . ?
C15B C10B C11B C12B 2.5(5) . . . . ?
C3B C10B C11B C12B -175.1(3) . . . . ?
C10B C11B C12B C13B -0.7(6) . . . . ?
C11B C12B C13B C14B -1.8(6) . . . . ?
C12B C13B C14B C15B 2.4(6) . . . . ?
C13B C14B C15B C10B -0.5(6) . . . . ?
C11B C10B C15B C14B -2.0(5) . . . . ?
C3B C10B C15B C14B 175.6(3) . . . . ?
Na1 O7 C1C C2C -79.2(4) . . . . ?
Eu1 O7 C1C C2C 41.1(5) . . . . ?
Na1' O7 C1C C2C -61.1(4) . . . . ?
Na1 O7 C1C C4C 98.7(3) . . . . ?
Eu1 O7 C1C C4C -141.1(2) . . . . ?
Na1' O7 C1C C4C 116.7(3) . . . . ?
O7 C1C C2C C3C -1.0(6) . . . . ?
C4C C1C C2C C3C -178.7(3) . . . . ?
Eu1 O8 C3C C2C -15.9(5) . . . . ?
Na1' O8 C3C C2C 59.6(4) . . . . ?
Eu1 O8 C3C C10C 162.9(2) . . . . ?
Na1' O8 C3C C10C -121.7(3) . . . . ?
C1C C2C C3C O8 -11.8(6) . . . . ?
C1C C2C C3C C10C 169.4(3) . . . . ?
O7 C1C C4C C5C -4.3(5) . . . . ?
C2C C1C C4C C5C 173.6(3) . . . . ?
O7 C1C C4C C9C 176.9(3) . . . . ?
C2C C1C C4C C9C -5.3(5) . . . . ?
C9C C4C C5C C6C 1.2(6) . . . . ?
C1C C4C C5C C6C -177.6(4) . . . . ?
C4C C5C C6C C7C -0.5(7) . . . . ?
C5C C6C C7C C8C 0.5(7) . . . . ?
C6C C7C C8C C9C -1.2(7) . . . . ?
C7C C8C C9C C4C 2.0(7) . . . . ?
C5C C4C C9C C8C -2.0(6) . . . . ?
C1C C4C C9C C8C 176.9(4) . . . . ?
O8 C3C C10C C15C 150.4(3) . . . . ?
C2C C3C C10C C15C -30.8(5) . . . . ?
O8 C3C C10C C11C -30.6(5) . . . . ?
C2C C3C C10C C11C 148.2(3) . . . . ?
C15C C10C C11C C12C 2.3(5) . . . . ?
C3C C10C C11C C12C -176.8(3) . . . . ?
C10C C11C C12C C13C -2.0(6) . . . . ?
C11C C12C C13C C14C 0.0(6) . . . . ?
C12C C13C C14C C15C 1.7(6) . . . . ?
C11C C10C C15C C14C -0.5(5) . . . . ?
C3C C10C C15C C14C 178.5(3) . . . . ?
C13C C14C C15C C10C -1.5(6) . . . . ?
Na1 O1S C1S C2S 15.1(10) . . . . ?
Na1 O2S C3S C4S -170.3(5) . . . . ?
Na1' O1S' C1S' C2S' -172.0(11) . . . . ?
Na1' O2S' C3S' C4S' -172.1(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1SO O1 0.95 2.44 3.020(6) 119.1 1_565
O1S H1SO O5 0.95 1.91 2.806(5) 155.5 1_565
O2S H2SO O2 0.95 1.95 2.831(6) 153.8 1_565
O1S' H1SX O5 0.85 2.21 2.861(11) 133.4 1_565

_refine_diff_density_max         1.336
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.097

_shelxl_version_number           2014/6

