#------------------------------------------------------------------------------
#$Date: 2021-05-20 04:04:13 +0300 (Thu, 20 May 2021) $
#$Revision: 265344 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562694.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1562694
loop_
_publ_author_name
'Suko, Natsumi'
'Itamoto, Hideki'
'Okayasu, Yoshinori'
'Okura, Naoya'
'Yuasa, Junpei'
_publ_section_title
;
 Helix-mediated over 1 nm-range chirality recognition by ligand-to-ligand
 interactions of dinuclear helicates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01611C
_journal_year                    2021
_chemical_formula_sum            'C94 H56 Eu2 F18 N6 O16 S6'
_chemical_formula_weight         2363.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-10-13 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.4240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.038(3)
_cell_length_b                   19.4536(15)
_cell_length_c                   14.1461(11)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6680
_cell_measurement_theta_min      1.8138
_cell_volume                     9352.9(13)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21685
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.782
_exptl_absorpt_coefficient_mu    1.568
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       plate
_exptl_crystal_F_000             4696
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8240
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0577P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6812
_reflns_number_total             8240
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01611c2.cif
_cod_data_source_block           1912112SEuPybox_0m_a_sqd
_cod_original_cell_volume        9353.0(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1562694
_shelx_shelxl_version_number     2016/6
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
F8 F 0.45596(18) 0.4008(4) 0.7669(4) 0.0540(9) Uani 0.580(5) 1 d D U P A 1
F7 F 0.39642(19) 0.3756(4) 0.7530(5) 0.0540(9) Uani 0.580(5) 1 d D U P A 1
F9 F 0.43646(19) 0.2950(4) 0.7640(4) 0.0540(9) Uani 0.580(5) 1 d D U P A 1
F4 F 0.7707(2) 0.3364(6) 0.3356(6) 0.0480(7) Uani 0.580(5) 1 d D U P A 1
F5 F 0.76301(15) 0.3411(3) 0.4773(4) 0.0480(7) Uani 0.580(5) 1 d D U P A 1
F6 F 0.74595(19) 0.4296(4) 0.3792(4) 0.0480(7) Uani 0.580(5) 1 d D U P A 1
C6 C 0.3745(4) 0.0595(7) 0.3411(10) 0.0902(19) Uani 0.580(5) 1 d DG U P A 1
C5 C 0.4153(4) 0.0563(6) 0.3701(9) 0.0902(19) Uani 0.580(5) 1 d G U P A 1
H5 H 0.428715 0.084104 0.338866 0.108 Uiso 0.580(5) 1 calc R U P A 1
C4 C 0.4360(2) 0.0115(6) 0.4458(8) 0.0902(19) Uani 0.580(5) 1 d G U P A 1
H4 H 0.463282 0.009275 0.465157 0.108 Uiso 0.580(5) 1 calc R U P A 1
C3 C 0.4159(3) -0.0301(5) 0.4925(7) 0.0902(19) Uani 0.580(5) 1 d G U P A 1
H3 H 0.429771 -0.060115 0.543106 0.108 Uiso 0.580(5) 1 calc R U P A 1
C2 C 0.3751(3) -0.0269(5) 0.4635(8) 0.0902(19) Uani 0.580(5) 1 d G U P A 1
H2 H 0.361691 -0.054677 0.494765 0.108 Uiso 0.580(5) 1 calc R U P A 1
C1 C 0.3544(2) 0.0180(7) 0.3879(10) 0.0902(19) Uani 0.580(5) 1 d G U P A 1
H1 H 0.327123 0.020151 0.368473 0.108 Uiso 0.580(5) 1 calc R U P A 1
C2A C 0.3976(5) -0.0184(10) 0.4592(15) 0.0902(19) Uani 0.420(5) 1 d D . P A 2
H2A H 0.392356 -0.048426 0.504382 0.108 Uiso 0.420(5) 1 calc R U P A 2
C4A C 0.4477(6) 0.0350(9) 0.3974(14) 0.0902(19) Uani 0.420(5) 1 d D . P A 2
H4A H 0.473305 0.038883 0.396641 0.108 Uiso 0.420(5) 1 calc R U P A 2
C5A C 0.4165(6) 0.0724(11) 0.3386(16) 0.0902(19) Uani 0.420(5) 1 d D . P A 2
H5A H 0.421826 0.105747 0.297854 0.108 Uiso 0.420(5) 1 calc R U P A 2
C1A C 0.3670(6) 0.0190(12) 0.3899(17) 0.0902(19) Uani 0.420(5) 1 d D . P A 2
H1A H 0.340814 0.011634 0.383425 0.108 Uiso 0.420(5) 1 calc R U P A 2
C3A C 0.4359(5) -0.0095(10) 0.4586(17) 0.0902(19) Uani 0.420(5) 1 d D . P A 2
H3A H 0.455363 -0.035957 0.503422 0.108 Uiso 0.420(5) 1 calc R U P A 2
C6A C 0.3775(6) 0.0656(13) 0.3337(18) 0.0902(19) Uani 0.420(5) 1 d D . P A 2
F4A F 0.7745(3) 0.3438(8) 0.3569(8) 0.0480(7) Uani 0.420(5) 1 d D . P A 2
F5A F 0.7544(2) 0.3770(5) 0.4800(5) 0.0480(7) Uani 0.420(5) 1 d D . P A 2
F6A F 0.7428(3) 0.4331(5) 0.3431(6) 0.0480(7) Uani 0.420(5) 1 d D . P A 2
F9A F 0.4162(3) 0.2973(5) 0.7643(5) 0.0540(9) Uani 0.420(5) 1 d D . P A 2
F7A F 0.4027(3) 0.4014(5) 0.7481(7) 0.0540(9) Uani 0.420(5) 1 d D . P A 2
F8A F 0.4624(2) 0.3680(6) 0.7719(6) 0.0540(9) Uani 0.420(5) 1 d D . P A 2
Eu1 Eu 0.35243(2) 0.27899(2) 0.39886(2) 0.01804(10) Uani 1 1 d . . . . .
S3 S 0.44708(3) 0.40346(6) 0.28815(7) 0.0219(2) Uani 1 1 d . . . . .
S2 S 0.57757(3) 0.24104(7) 0.37882(8) 0.0271(3) Uani 1 1 d . . . . .
S1 S 0.49702(3) 0.22965(6) 0.45666(9) 0.0253(3) Uani 1 1 d . . . . .
O8 O 0.39559(7) 0.37015(15) 0.3981(2) 0.0193(6) Uani 1 1 d . . . . .
O7 O 0.38226(8) 0.32088(16) 0.5687(2) 0.0240(7) Uani 1 1 d . . . . .
O4 O 0.41490(8) 0.22749(15) 0.4453(2) 0.0222(7) Uani 1 1 d . . . . .
O5 O 0.62895(8) 0.27027(15) 0.2552(2) 0.0220(7) Uani 1 1 d . . . . .
O6 O 0.69354(8) 0.33939(16) 0.2368(2) 0.0243(7) Uani 1 1 d . . . . .
O3 O 0.35182(8) 0.18851(16) 0.5135(2) 0.0251(7) Uani 1 1 d . . . . .
F2 F 0.39372(8) 0.05591(16) 0.6846(2) 0.0508(9) Uani 1 1 d . . . . .
F3 F 0.33476(9) 0.06705(17) 0.5815(3) 0.0592(10) Uani 1 1 d . . . . .
F1 F 0.35639(9) 0.13585(19) 0.7068(2) 0.0607(10) Uani 1 1 d . . . . .
O2 O 0.24497(9) 0.37274(18) 0.4793(3) 0.0404(9) Uani 1 1 d . . . . .
N2 N 0.27692(10) 0.23700(19) 0.3540(3) 0.0241(8) Uani 1 1 d . . . . .
N3 N 0.30455(10) 0.35309(19) 0.4638(3) 0.0251(8) Uani 1 1 d . . . . .
O1 O 0.28043(11) 0.0945(2) 0.1983(3) 0.0528(10) Uani 1 1 d . . . . .
C44 C 0.45899(11) 0.4066(2) 0.4170(3) 0.0193(9) Uani 1 1 d . . . . .
N1 N 0.32912(11) 0.1629(2) 0.2962(3) 0.0308(9) Uani 1 1 d . . . . .
C47 C 0.49471(11) 0.4226(2) 0.2954(3) 0.0228(9) Uani 1 1 d . . . . .
C45 C 0.49839(11) 0.4217(2) 0.4618(3) 0.0244(10) Uani 1 1 d . . . . .
H45 H 0.510529 0.425155 0.530809 0.029 Uiso 1 1 calc R U . . .
C46 C 0.51817(12) 0.4311(2) 0.3931(3) 0.0267(10) Uani 1 1 d . . . . .
H46 H 0.544745 0.442170 0.411911 0.032 Uiso 1 1 calc R U . . .
C42 C 0.43910(11) 0.3820(2) 0.5654(3) 0.0240(10) Uani 1 1 d . . . . .
H42 H 0.462808 0.400684 0.605852 0.029 Uiso 1 1 calc R U . . .
C28 C 0.47754(12) 0.1868(2) 0.5359(3) 0.0228(10) Uani 1 1 d . . . . .
C26 C 0.41899(12) 0.1525(2) 0.5797(3) 0.0261(10) Uani 1 1 d . . . . .
H26 H 0.435997 0.125549 0.629808 0.031 Uiso 1 1 calc R U . . .
C27 C 0.43492(11) 0.1909(2) 0.5180(3) 0.0208(9) Uani 1 1 d . . . . .
C43 C 0.42917(11) 0.3858(2) 0.4598(3) 0.0206(9) Uani 1 1 d . . . . .
C14 C 0.25138(12) 0.2745(2) 0.3844(4) 0.0275(11) Uani 1 1 d . . . . .
C35 C 0.62805(12) 0.2516(3) 0.4188(3) 0.0265(10) Uani 1 1 d . . . . .
C41 C 0.41458(12) 0.3513(2) 0.6097(3) 0.0257(10) Uani 1 1 d . . . . .
C18 C 0.33148(12) 0.4723(2) 0.4952(3) 0.0258(10) Uani 1 1 d . . . . .
C32 C 0.57853(12) 0.2196(2) 0.4986(3) 0.0239(10) Uani 1 1 d . . . . .
C25 C 0.37966(12) 0.1526(2) 0.5702(3) 0.0248(10) Uani 1 1 d . . . . .
C15 C 0.26885(12) 0.3343(2) 0.4438(3) 0.0279(10) Uani 1 1 d . . . . .
C19 C 0.32843(13) 0.4814(2) 0.3945(3) 0.0305(11) Uani 1 1 d . . . . .
H19 H 0.313204 0.451400 0.345840 0.037 Uiso 1 1 calc R U . . .
C17 C 0.31053(13) 0.4153(2) 0.5283(3) 0.0292(10) Uani 1 1 d . . . . .
H17 H 0.325471 0.402798 0.597593 0.035 Uiso 1 1 calc R U . . .
C33 C 0.61636(13) 0.2201(2) 0.5644(3) 0.0305(12) Uani 1 1 d . . . . .
H33 H 0.622890 0.209329 0.632030 0.037 Uiso 1 1 calc R U . . .
C34 C 0.64409(13) 0.2384(3) 0.5195(3) 0.0337(12) Uani 1 1 d . . . . .
H34 H 0.670913 0.241378 0.554602 0.040 Uiso 1 1 calc R U . . .
C21 C 0.36991(13) 0.5805(3) 0.4390(4) 0.0325(11) Uani 1 1 d . . . . .
H21 H 0.383247 0.616198 0.420586 0.039 Uiso 1 1 calc R U . . .
C29 C 0.50615(12) 0.1531(3) 0.6097(3) 0.0288(11) Uani 1 1 d . . . . .
H29 H 0.501128 0.127174 0.659351 0.035 Uiso 1 1 calc R U . . .
C40 C 0.42613(12) 0.3552(3) 0.7230(3) 0.0331(12) Uani 1 1 d D . . . .
C30 C 0.54361(12) 0.1616(2) 0.6032(3) 0.0282(11) Uani 1 1 d . . . . .
H30 H 0.566155 0.142042 0.648108 0.034 Uiso 1 1 calc R U . . .
C36 C 0.64757(13) 0.2739(2) 0.3476(3) 0.0265(11) Uani 1 1 d . . . . .
C31 C 0.54378(12) 0.2017(2) 0.5235(3) 0.0222(9) Uani 1 1 d . . . . .
C10 C 0.26285(12) 0.1843(3) 0.2924(3) 0.0296(11) Uani 1 1 d . . . . .
C23 C 0.35376(13) 0.5190(2) 0.5662(3) 0.0309(11) Uani 1 1 d . . . . .
H23 H 0.356322 0.513607 0.633396 0.037 Uiso 1 1 calc R U . . .
C9 C 0.29294(14) 0.1481(2) 0.2638(3) 0.0323(11) Uani 1 1 d . . . . .
C20 C 0.34802(14) 0.5349(3) 0.3678(4) 0.0330(11) Uani 1 1 d . . . . .
H20 H 0.346435 0.540253 0.301238 0.040 Uiso 1 1 calc R U . . .
C38 C 0.70522(12) 0.3308(3) 0.3308(3) 0.0275(10) Uani 1 1 d . . . . .
C22 C 0.37204(13) 0.5733(3) 0.5365(4) 0.0351(12) Uani 1 1 d . . . . .
H22 H 0.385977 0.605431 0.583654 0.042 Uiso 1 1 calc R U . . .
C7 C 0.35021(17) 0.1100(3) 0.2557(4) 0.0510(15) Uani 1 1 d D . . . .
H7 H 0.367253 0.131964 0.223075 0.061 Uiso 1 1 calc R U . A 1
C37 C 0.68662(13) 0.3006(3) 0.3886(3) 0.0358(12) Uani 1 1 d . . . . .
H37 H 0.699648 0.297006 0.457248 0.043 Uiso 1 1 calc R U . . .
C12 C 0.19755(13) 0.2031(3) 0.2925(4) 0.0425(14) Uani 1 1 d . . . . .
H12 H 0.171084 0.191143 0.273209 0.051 Uiso 1 1 calc R U . . .
C13 C 0.21175(13) 0.2577(3) 0.3569(4) 0.0385(13) Uani 1 1 d . . . . .
H13 H 0.195003 0.282914 0.381530 0.046 Uiso 1 1 calc R U . . .
C11 C 0.22281(14) 0.1665(3) 0.2573(4) 0.0387(12) Uani 1 1 d . . . . .
H11 H 0.213651 0.131026 0.211384 0.046 Uiso 1 1 calc R U . . .
C39 C 0.74502(14) 0.3634(3) 0.3807(3) 0.0425(14) Uani 1 1 d D . . . .
C16 C 0.26764(15) 0.4339(3) 0.5206(4) 0.0421(13) Uani 1 1 d . . . . .
H16A H 0.266064 0.444505 0.586127 0.051 Uiso 1 1 calc R U . . .
H16B H 0.258200 0.473029 0.476743 0.051 Uiso 1 1 calc R U . . .
C24 C 0.36645(13) 0.1025(3) 0.6363(4) 0.0384(13) Uani 1 1 d . . . . .
C8 C 0.31589(18) 0.0718(3) 0.1784(4) 0.0599(18) Uani 1 1 d . . . . .
H8A H 0.314401 0.083677 0.110603 0.072 Uiso 1 1 calc R U . . .
H8B H 0.319174 0.022440 0.186831 0.072 Uiso 1 1 calc R U . . .
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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C5 C6 C1 120.0 . . ?
C5 C6 C7 121.1(8) . . ?
C1 C6 C7 118.9(8) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3A C2A C1A 118.5(18) . . ?
C3A C2A H2A 120.7 . . ?
C1A C2A H2A 120.7 . . ?
C5A C4A C3A 111(2) . . ?
C5A C4A H4A 124.7 . . ?
C3A C4A H4A 124.7 . . ?
C4A C5A C6A 126.5(19) . . ?
C4A C5A H5A 116.7 . . ?
C6A C5A H5A 116.7 . . ?
C6A C1A C2A 116.9(17) . . ?
C6A C1A H1A 121.5 . . ?
C2A C1A H1A 121.5 . . ?
C4A C3A C2A 126.3(19) . . ?
C4A C3A H3A 116.8 . . ?
C2A C3A H3A 116.8 . . ?
C1A C6A C5A 120.9(16) . . ?
C1A C6A C7 125.9(17) . . ?
C5A C6A C7 113.0(15) . . ?
O4 Eu1 O8 75.53(9) . . ?
O4 Eu1 O6 141.22(9) . 2_655 ?
O8 Eu1 O6 84.77(9) . 2_655 ?
O4 Eu1 O3 73.81(9) . . ?
O8 Eu1 O3 135.10(9) . . ?
O6 Eu1 O3 138.17(9) 2_655 . ?
O4 Eu1 O7 78.34(10) . . ?
O8 Eu1 O7 71.11(9) . . ?
O6 Eu1 O7 126.30(10) 2_655 . ?
O3 Eu1 O7 71.17(10) . . ?
O4 Eu1 O5 72.78(10) . 2_655 ?
O8 Eu1 O5 71.19(9) . 2_655 ?
O6 Eu1 O5 69.33(9) 2_655 2_655 ?
O3 Eu1 O5 127.41(10) . 2_655 ?
O7 Eu1 O5 136.93(9) . 2_655 ?
O4 Eu1 N3 144.35(11) . . ?
O8 Eu1 N3 95.71(10) . . ?
O6 Eu1 N3 69.58(10) 2_655 . ?
O3 Eu1 N3 90.65(10) . . ?
O7 Eu1 N3 66.22(10) . . ?
O5 Eu1 N3 137.75(10) 2_655 . ?
O4 Eu1 N1 83.70(11) . . ?
O8 Eu1 N1 136.28(10) . . ?
O6 Eu1 N1 88.31(11) 2_655 . ?
O3 Eu1 N1 71.00(11) . . ?
O7 Eu1 N1 141.31(11) . . ?
O5 Eu1 N1 66.01(10) 2_655 . ?
N3 Eu1 N1 121.92(11) . . ?
O4 Eu1 N2 137.05(11) . . ?
O8 Eu1 N2 146.93(10) . . ?
O6 Eu1 N2 65.48(10) 2_655 . ?
O3 Eu1 N2 72.70(10) . . ?
O7 Eu1 N2 114.46(10) . . ?
O5 Eu1 N2 108.46(10) 2_655 . ?
N3 Eu1 N2 61.54(11) . . ?
N1 Eu1 N2 60.41(11) . . ?
C47 S3 C44 92.09(19) . . ?
C35 S2 C32 91.8(2) . . ?
C31 S1 C28 91.5(2) . . ?
C43 O8 Eu1 130.9(3) . . ?
C41 O7 Eu1 130.6(2) . . ?
C27 O4 Eu1 134.7(3) . . ?
C36 O5 Eu1 134.4(3) . 2_655 ?
C38 O6 Eu1 132.8(3) . 2_655 ?
C25 O3 Eu1 130.5(3) . . ?
C15 O2 C16 105.0(3) . . ?
C10 N2 C14 118.2(4) . . ?
C10 N2 Eu1 121.3(3) . . ?
C14 N2 Eu1 120.0(3) . . ?
C15 N3 C17 107.4(3) . . ?
C15 N3 Eu1 119.6(3) . . ?
C17 N3 Eu1 132.9(3) . . ?
C9 O1 C8 104.4(4) . . ?
C45 C44 C43 131.1(4) . . ?
C45 C44 S3 110.4(3) . . ?
C43 C44 S3 118.0(3) . . ?
C9 N1 C7 107.2(4) . . ?
C9 N1 Eu1 119.5(3) . . ?
C7 N1 Eu1 132.9(3) . . ?
C46 C47 C47 129.4(4) . 2_655 ?
C46 C47 S3 110.7(3) . . ?
C47 C47 S3 119.7(4) 2_655 . ?
C44 C45 C46 113.2(4) . . ?
C44 C45 H45 123.4 . . ?
C46 C45 H45 123.4 . . ?
C47 C46 C45 113.6(4) . . ?
C47 C46 H46 123.2 . . ?
C45 C46 H46 123.2 . . ?
C41 C42 C43 121.8(4) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C29 C28 C27 129.5(4) . . ?
C29 C28 S1 111.2(3) . . ?
C27 C28 S1 119.3(3) . . ?
C25 C26 C27 123.9(4) . . ?
C25 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
O4 C27 C26 124.3(4) . . ?
O4 C27 C28 116.8(4) . . ?
C26 C27 C28 118.8(4) . . ?
O8 C43 C42 124.1(4) . . ?
O8 C43 C44 116.6(4) . . ?
C42 C43 C44 119.3(4) . . ?
N2 C14 C13 122.0(5) . . ?
N2 C14 C15 114.0(4) . . ?
C13 C14 C15 123.9(4) . . ?
C34 C35 C36 129.3(4) . . ?
C34 C35 S2 110.6(3) . . ?
C36 C35 S2 120.1(3) . . ?
O7 C41 C42 128.9(4) . . ?
O7 C41 C40 113.3(4) . . ?
C42 C41 C40 117.8(4) . . ?
C23 C18 C19 118.7(4) . . ?
C23 C18 C17 119.1(4) . . ?
C19 C18 C17 122.2(4) . . ?
C33 C32 C31 125.5(4) . . ?
C33 C32 S2 110.7(3) . . ?
C31 C32 S2 123.8(3) . . ?
O3 C25 C26 129.4(4) . . ?
O3 C25 C24 113.3(4) . . ?
C26 C25 C24 117.3(4) . . ?
N3 C15 O2 118.5(4) . . ?
N3 C15 C14 124.7(4) . . ?
O2 C15 C14 116.7(4) . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
N3 C17 C18 113.3(3) . . ?
N3 C17 C16 102.0(4) . . ?
C18 C17 C16 113.5(4) . . ?
N3 C17 H17 109.3 . . ?
C18 C17 H17 109.3 . . ?
C16 C17 H17 109.3 . . ?
C32 C33 C34 113.2(4) . . ?
C32 C33 H33 123.4 . . ?
C34 C33 H33 123.4 . . ?
C35 C34 C33 113.7(4) . . ?
C35 C34 H34 123.2 . . ?
C33 C34 H34 123.2 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C28 C29 C30 113.2(4) . . ?
C28 C29 H29 123.4 . . ?
C30 C29 H29 123.4 . . ?
F9 C40 F7 105.4(5) . . ?
F8A C40 F7A 109.8(6) . . ?
F8A C40 F9A 107.0(6) . . ?
F7A C40 F9A 99.2(6) . . ?
F9 C40 F8 108.3(5) . . ?
F7 C40 F8 104.7(5) . . ?
F8A C40 C41 116.9(5) . . ?
F9 C40 C41 111.2(5) . . ?
F7 C40 C41 112.5(4) . . ?
F7A C40 C41 109.4(5) . . ?
F9A C40 C41 113.0(5) . . ?
F8 C40 C41 114.1(4) . . ?
C31 C30 C29 113.0(4) . . ?
C31 C30 H30 123.5 . . ?
C29 C30 H30 123.5 . . ?
O5 C36 C37 123.8(4) . . ?
O5 C36 C35 118.9(4) . . ?
C37 C36 C35 117.3(4) . . ?
C30 C31 C32 125.1(4) . . ?
C30 C31 S1 111.1(3) . . ?
C32 C31 S1 123.8(3) . . ?
N2 C10 C11 122.9(5) . . ?
N2 C10 C9 113.4(4) . . ?
C11 C10 C9 123.7(5) . . ?
C22 C23 C18 119.9(4) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
N1 C9 O1 119.2(4) . . ?
N1 C9 C10 124.2(4) . . ?
O1 C9 C10 116.6(4) . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
O6 C38 C37 129.4(4) . . ?
O6 C38 C39 111.6(4) . . ?
C37 C38 C39 118.9(4) . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C6A C7 N1 114.1(12) . . ?
C6A C7 C8 115.0(12) . . ?
N1 C7 C8 102.3(4) . . ?
N1 C7 C6 110.8(7) . . ?
C8 C7 C6 110.7(7) . . ?
N1 C7 H7 110.9 . . ?
C8 C7 H7 110.9 . . ?
C6 C7 H7 110.9 . . ?
C38 C37 C36 122.1(4) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C12 C11 C10 118.2(5) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
F4A C39 F5A 113.0(6) . . ?
F6 C39 F5 109.0(5) . . ?
F6 C39 F4 110.1(7) . . ?
F5 C39 F4 99.9(6) . . ?
F4A C39 F6A 97.6(9) . . ?
F5A C39 F6A 99.3(6) . . ?
F4A C39 C38 119.7(6) . . ?
F6 C39 C38 115.9(5) . . ?
F5A C39 C38 115.9(5) . . ?
F5 C39 C38 113.2(4) . . ?
F4 C39 C38 107.5(5) . . ?
F6A C39 C38 107.0(5) . . ?
O2 C16 C17 104.6(4) . . ?
O2 C16 H16A 110.8 . . ?
C17 C16 H16A 110.8 . . ?
O2 C16 H16B 110.8 . . ?
C17 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
F1 C24 F3 106.9(4) . . ?
F1 C24 F2 106.4(4) . . ?
F3 C24 F2 106.6(4) . . ?
F1 C24 C25 111.3(4) . . ?
F3 C24 C25 110.7(4) . . ?
F2 C24 C25 114.6(4) . . ?
O1 C8 C7 105.3(4) . . ?
O1 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
O1 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
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
F8 C40 1.373(7) . ?
F7 C40 1.337(7) . ?
F9 C40 1.305(7) . ?
F4 C39 1.391(8) . ?
F5 C39 1.374(7) . ?
F6 C39 1.288(8) . ?
C6 C5 1.3900 . ?
C6 C1 1.3900 . ?
C6 C7 1.578(9) . ?
C5 C4 1.3900 . ?
C5 H5 0.9300 . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 C2 1.3900 . ?
C3 H3 0.9300 . ?
C2 C1 1.3900 . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C2A C3A 1.392(14) . ?
C2A C1A 1.409(14) . ?
C2A H2A 0.9300 . ?
C4A C5A 1.366(14) . ?
C4A C3A 1.387(14) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.388(14) . ?
C5A H5A 0.9300 . ?
C1A C6A 1.341(14) . ?
C1A H1A 0.9300 . ?
C3A H3A 0.9300 . ?
C6A C7 1.486(15) . ?
F4A C39 1.276(11) . ?
F5A C39 1.356(8) . ?
F6A C39 1.450(10) . ?
F9A C40 1.369(9) . ?
F7A C40 1.357(9) . ?
F8A C40 1.282(9) . ?
Eu1 O4 2.350(3) . ?
Eu1 O8 2.361(3) . ?
Eu1 O6 2.386(3) 2_655 ?
Eu1 O3 2.399(3) . ?
Eu1 O7 2.423(3) . ?
Eu1 O5 2.491(3) 2_655 ?
Eu1 N3 2.637(3) . ?
Eu1 N1 2.664(4) . ?
Eu1 N2 2.707(3) . ?
S3 C47 1.726(4) . ?
S3 C44 1.730(4) . ?
S2 C35 1.728(4) . ?
S2 C32 1.734(4) . ?
S1 C31 1.723(4) . ?
S1 C28 1.724(4) . ?
O8 C43 1.271(5) . ?
O7 C41 1.263(5) . ?
O4 C27 1.262(5) . ?
O5 C36 1.256(5) . ?
O6 C38 1.266(5) . ?
O3 C25 1.266(5) . ?
F2 C24 1.344(5) . ?
F3 C24 1.339(6) . ?
F1 C24 1.337(6) . ?
O2 C15 1.356(5) . ?
O2 C16 1.451(6) . ?
N2 C10 1.332(6) . ?
N2 C14 1.352(6) . ?
N3 C15 1.275(5) . ?
N3 C17 1.488(6) . ?
O1 C9 1.367(6) . ?
O1 C8 1.466(7) . ?
C44 C45 1.380(5) . ?
C44 C43 1.455(5) . ?
N1 C9 1.263(6) . ?
N1 C7 1.503(6) . ?
C47 C46 1.370(6) . ?
C47 C47 1.456(8) 2_655 ?
C45 C46 1.395(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C42 C41 1.377(6) . ?
C42 C43 1.418(6) . ?
C42 H42 0.9300 . ?
C28 C29 1.365(6) . ?
C28 C27 1.473(5) . ?
C26 C25 1.379(6) . ?
C26 C27 1.407(6) . ?
C26 H26 0.9300 . ?
C14 C13 1.388(6) . ?
C14 C15 1.451(6) . ?
C35 C34 1.372(6) . ?
C35 C36 1.473(6) . ?
C41 C40 1.518(6) . ?
C18 C23 1.394(6) . ?
C18 C19 1.403(6) . ?
C18 C17 1.500(6) . ?
C32 C33 1.372(6) . ?
C32 C31 1.452(6) . ?
C25 C24 1.532(6) . ?
C19 C20 1.380(6) . ?
C19 H19 0.9300 . ?
C17 C16 1.555(6) . ?
C17 H17 0.9800 . ?
C33 C34 1.397(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C21 C22 1.362(7) . ?
C21 C20 1.376(7) . ?
C21 H21 0.9300 . ?
C29 C30 1.393(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(6) . ?
C30 H30 0.9300 . ?
C36 C37 1.430(6) . ?
C10 C11 1.404(6) . ?
C10 C9 1.458(6) . ?
C23 C22 1.383(7) . ?
C23 H23 0.9300 . ?
C20 H20 0.9300 . ?
C38 C37 1.352(6) . ?
C38 C39 1.511(6) . ?
C22 H22 0.9300 . ?
C7 C8 1.542(8) . ?
C7 H7 0.9800 . ?
C37 H37 0.9300 . ?
C12 C11 1.372(7) . ?
C12 C13 1.384(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
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 0.500 0.055 0.250 97 14 ' '
2 1.000 0.555 0.250 97 14 ' '
3 0.278 0.943 0.211 14 -1 ' '
4 0.778 0.443 0.211 14 -1 ' '
5 0.000 0.240 0.250 7 0 ' '
6 0.500 0.740 0.250 7 0 ' '
7 0.222 0.443 0.289 15 -1 ' '
8 0.722 0.943 0.289 15 -1 ' '
9 0.500 0.945 0.750 97 14 ' '
10 1.000 0.445 0.750 97 14 ' '
11 0.278 0.057 0.711 15 -1 ' '
12 0.778 0.557 0.711 15 -1 ' '
13 0.000 0.760 0.750 7 0 ' '
14 0.500 0.260 0.750 7 0 ' '
15 0.222 0.557 0.789 15 -1 ' '
16 0.722 0.057 0.789 15 -1 ' '
