#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:00:54 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187058 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/03/7040320.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_7040320
loop_
_publ_author_name
'Lin, Li-Rong'
'Wang, Xuan'
'Wei, Gao-Ning'
'Tang, Hui-Hui'
'Zhang, Hui'
'Ma, Li-Hua'
_publ_section_title
;
 Azobenzene-derived tris-β-diketonate lanthanide complexes: reversible
 trans-to-cis photoisomerization in solution and solid state.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14954
_journal_page_last               14964
_journal_paper_doi               10.1039/c6dt01310d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C62 H53 Eu F21 N9 O8, 2(C3H6 O)'
_chemical_formula_sum            'C68 H65 Eu F21 N9 O10'
_chemical_formula_weight         1719.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-04 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                92.0840(10)
_cell_angle_beta                 96.8380(10)
_cell_angle_gamma                108.5420(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1427(5)
_cell_length_b                   14.0537(7)
_cell_length_c                   26.7005(14)
_cell_measurement_reflns_used    12596
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     3571.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7(Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.9054
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25803
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.533
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.896
_exptl_transmission_factor_min   0.866
_refine_diff_density_max         1.754
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         12472
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0611
_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)+(0.0736P)²+5.7204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11103
_reflns_number_total             12472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01310d2.cif
_cod_data_source_block           y
_cod_depositor_comments
'Adding full bibliography for 7040320--7040322.cif.'
_cod_database_code               7040320
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.898
_exptl_absorpt_special_details   'SADABS; Bruker, 2000'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
F20B F 0.057(5) 0.235(4) 0.5260(18) 0.26(2) Uani 0.5 1 d . . P A 1
F2B F 0.059(4) 0.2878(19) 0.6260(13) 0.158(16) Uani 0.5 1 d . . P A 1
F1B F -0.072(3) 0.369(2) 0.6099(12) 0.106(9) Uani 0.5 1 d . . P A 1
F3B F 0.246(4) 0.395(3) 0.5708(11) 0.124(11) Uani 0.5 1 d . . P A 1
F4B F 0.176(5) 0.463(3) 0.5498(9) 0.190(19) Uani 0.5 1 d . U P A 2
F1AA F 0.4725(8) 1.0208(4) 0.6446(2) 0.139(3) Uani 1 1 d . . . . .
C17B C 0.1797(8) 0.4748(6) 0.6465(3) 0.075(2) Uani 1 1 d . . . . .
C2C C -0.0519(12) 0.4807(6) 0.7424(4) 0.098(3) Uani 1 1 d . . . . .
H2CA H -0.1203 0.4594 0.7126 0.147 Uiso 1 1 calc R U . . .
H2CB H -0.0887 0.4446 0.7702 0.147 Uiso 1 1 calc R U . . .
H2CC H 0.0321 0.4671 0.7363 0.147 Uiso 1 1 calc R U . . .
C1C C -0.0205(8) 0.5854(6) 0.7541(3) 0.0671(19) Uani 1 1 d . . . . .
H1CA H 0.0547 0.6075 0.7824 0.081 Uiso 1 1 calc R U . . .
H1CB H -0.1025 0.5974 0.7647 0.081 Uiso 1 1 calc R U . . .
Eu1 Eu 0.25676(3) 0.71711(2) 0.68866(2) 0.03729(11) Uani 1 1 d . . . . .
O1A O 0.4958(4) 0.7975(3) 0.72093(14) 0.0419(9) Uani 1 1 d . . . . .
O2 O 0.2752(4) 0.8888(3) 0.69677(14) 0.0404(9) Uani 1 1 d . . . . .
O1 O 0.2645(4) 0.7662(3) 0.77505(13) 0.0364(8) Uani 1 1 d . . . . .
C3A C 1.2133(5) 0.8579(4) 1.0586(2) 0.0335(11) Uani 1 1 d . . . . .
O1B O 0.3323(5) 0.5977(3) 0.72977(15) 0.0546(11) Uani 1 1 d . . . . .
N2A N 0.9757(4) 0.8626(3) 0.92100(17) 0.0352(10) Uani 1 1 d . . . . .
C17 C 0.3354(6) 0.9529(4) 0.7331(2) 0.0379(12) Uani 1 1 d . . . . .
N1A N 1.2848(5) 0.8543(3) 1.10390(17) 0.0395(10) Uani 1 1 d . . . . .
F1 F 0.4268(5) 1.1283(2) 0.75586(14) 0.0694(12) Uani 1 1 d . . . . .
O2C O 0.0205(4) 0.6442(3) 0.71282(15) 0.0492(10) Uani 1 1 d . . . . .
H2C H -0.0351 0.6191 0.6872 0.059 Uiso 1 1 calc R U . . .
O2A O 0.3967(4) 0.7307(3) 0.62424(15) 0.0506(10) Uani 1 1 d . . . . .
O2B O 0.1565(4) 0.5545(3) 0.64245(15) 0.0487(10) Uani 1 1 d . . . . .
O1W O 0.0902(5) 0.7370(3) 0.62002(17) 0.0627(12) Uani 1 1 d . . . . .
H1W H 0.0227 0.6851 0.6147 0.094 Uiso 1 1 d R U . . .
H2W H 0.0602 0.7949 0.6187 0.094 Uiso 1 1 d R U . . .
N2 N 0.6458(5) 0.8524(4) 1.02046(18) 0.0417(11) Uani 1 1 d . . . . .
N2B N 0.8713(5) 0.5043(3) 0.86830(17) 0.0395(10) Uani 1 1 d . . . . .
N3 N 0.5867(5) 0.7783(4) 0.99120(18) 0.0440(11) Uani 1 1 d . . . . .
N3A N 1.0146(4) 0.8435(3) 0.88035(18) 0.0392(10) Uani 1 1 d . . . . .
N3B N 0.7644(5) 0.4309(3) 0.85368(18) 0.0423(11) Uani 1 1 d . . . . .
F2A F 0.6877(5) 0.7491(5) 0.56690(16) 0.0940(16) Uani 1 1 d . . . . .
C11 C 0.4618(6) 0.9113(4) 0.88813(19) 0.0387(12) Uani 1 1 d . . . . .
H0AA H 0.4631 0.9758 0.8810 0.046 Uiso 1 1 calc R U . . .
C6A C 1.0621(5) 0.8617(4) 0.9647(2) 0.0345(11) Uani 1 1 d . . . . .
C12A C 0.7277(5) 0.8246(4) 0.7521(2) 0.0359(11) Uani 1 1 d . . . . .
C7AA C 1.0199(5) 0.8871(4) 1.0088(2) 0.0369(12) Uani 1 1 d . . . . .
H7AA H 0.9391 0.9054 1.0071 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4596(6) 0.7232(4) 0.9096(2) 0.0443(13) Uani 1 1 d . . . . .
H14 H 0.4587 0.6589 0.9170 0.053 Uiso 1 1 calc R U . . .
C9A C 0.9175(5) 0.8421(4) 0.8379(2) 0.0374(12) Uani 1 1 d . . . . .
C16A C 0.6339(6) 0.7863(4) 0.6598(2) 0.0443(13) Uani 1 1 d . . . . .
H16A H 0.7243 0.7965 0.6523 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3358(5) 0.8434(4) 0.80101(19) 0.0318(11) Uani 1 1 d . . . . .
N1B N 1.2618(5) 0.4559(3) 1.01836(19) 0.0444(11) Uani 1 1 d . . . . .
C3B C 1.1687(6) 0.4660(4) 0.9806(2) 0.0392(12) Uani 1 1 d . . . . .
C7A C 1.1827(5) 0.8356(4) 0.9671(2) 0.0363(12) Uani 1 1 d . . . . .
H7A H 1.2143 0.8194 0.9377 0.044 Uiso 1 1 calc R U . . .
F7AA F 0.2866(5) 1.0778(3) 0.68692(17) 0.0832(14) Uani 1 1 d . . . . .
C4A C 1.0917(5) 0.8864(4) 1.0543(2) 0.0371(12) Uani 1 1 d . . . . .
H4A H 1.0607 0.9049 1.0833 0.045 Uiso 1 1 calc R U . . .
C15A C 0.6135(6) 0.8031(4) 0.7096(2) 0.0395(12) Uani 1 1 d . . . . .
C6 C 0.7101(5) 0.8321(4) 1.0669(2) 0.0383(12) Uani 1 1 d . . . . .
C8A C 1.2555(5) 0.8339(4) 1.0139(2) 0.0367(12) Uani 1 1 d . . . . .
H8A H 1.3364 0.8158 1.0154 0.044 Uiso 1 1 calc R U . . .
C13A C 0.8528(6) 0.8098(4) 0.7490(2) 0.0431(13) Uani 1 1 d . . . . .
H13A H 0.8743 0.7930 0.7177 0.052 Uiso 1 1 calc R U . . .
C9B C 0.6620(6) 0.4551(4) 0.8212(2) 0.0404(12) Uani 1 1 d . . . . .
C12 C 0.3956(5) 0.8322(4) 0.85251(19) 0.0325(11) Uani 1 1 d . . . . .
C2AA C 0.9683(6) 0.4852(4) 0.9037(2) 0.0389(12) Uani 1 1 d . . . . .
C14A C 0.9473(6) 0.8194(4) 0.7916(2) 0.0438(13) Uani 1 1 d . . . . .
H14A H 1.0331 0.8102 0.7887 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7698(5) 0.9134(4) 1.1010(2) 0.0423(13) Uani 1 1 d . . . . .
H5 H 0.7662 0.9762 1.0924 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3675(6) 0.9398(4) 0.78250(19) 0.0363(11) Uani 1 1 d . . . . .
H16 H 0.4120 0.9962 0.8050 0.044 Uiso 1 1 calc R U . . .
C2A C 1.4035(6) 0.8190(4) 1.1077(2) 0.0449(13) Uani 1 1 d . . . . .
H2AA H 1.3733 0.7492 1.0957 0.067 Uiso 1 1 calc R U . . .
H2AB H 1.4457 0.8267 1.1424 0.067 Uiso 1 1 calc R U . . .
H2AC H 1.4710 0.8575 1.0876 0.067 Uiso 1 1 calc R U . . .
C17A C 0.5241(6) 0.7554(4) 0.6222(2) 0.0449(13) Uani 1 1 d . . . . .
C10 C 0.5257(6) 0.8968(4) 0.9337(2) 0.0429(13) Uani 1 1 d . . . . .
H10 H 0.5699 0.9513 0.9573 0.051 Uiso 1 1 calc R U . . .
C4B C 1.0485(6) 0.3866(4) 0.9623(2) 0.0443(14) Uani 1 1 d . . . . .
H4B H 1.0346 0.3247 0.9759 0.053 Uiso 1 1 calc R U . . .
F1A F 0.4787(6) 0.6584(4) 0.54566(17) 0.1017(17) Uani 1 1 d . . . . .
C12B C 0.4519(6) 0.4892(4) 0.7571(2) 0.0419(13) Uani 1 1 d . . . . .
C9 C 0.5251(5) 0.8025(4) 0.9446(2) 0.0383(12) Uani 1 1 d . . . . .
C11A C 0.7017(6) 0.8529(4) 0.7989(2) 0.0431(13) Uani 1 1 d . . . . .
H11A H 0.6186 0.8664 0.8014 0.052 Uiso 1 1 calc R U . . .
C15B C 0.3469(6) 0.5143(4) 0.7217(2) 0.0446(13) Uani 1 1 d . . . . .
C7B C 1.0877(6) 0.5634(4) 0.9202(2) 0.0489(14) Uani 1 1 d . . . . .
H7B H 1.1028 0.6240 0.9052 0.059 Uiso 1 1 calc R U . . .
F0AA F 0.6115(5) 1.0394(4) 0.7152(3) 0.1086(19) Uani 1 1 d . . . . .
C10A C 0.7932(6) 0.8616(4) 0.8413(2) 0.0453(13) Uani 1 1 d . . . . .
H10A H 0.7730 0.8805 0.8725 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3957(6) 0.7375(4) 0.8642(2) 0.0417(13) Uani 1 1 d . . . . .
H13 H 0.3515 0.6827 0.8406 0.050 Uiso 1 1 calc R U . . .
C8B C 1.1854(6) 0.5554(4) 0.9579(2) 0.0475(14) Uani 1 1 d . . . . .
H8B H 1.2647 0.6108 0.9686 0.057 Uiso 1 1 calc R U . . .
C5B C 0.9513(6) 0.3959(4) 0.9257(2) 0.0439(13) Uani 1 1 d . . . . .
H5B H 0.8713 0.3410 0.9151 0.053 Uiso 1 1 calc R U . . .
C1A C 1.2311(7) 0.8669(6) 1.1496(2) 0.0569(16) Uani 1 1 d . . . . .
H1AA H 1.2427 0.9367 1.1567 0.085 Uiso 1 1 calc R U . . .
H1AB H 1.2811 0.8441 1.1768 0.085 Uiso 1 1 calc R U . . .
H1AC H 1.1332 0.8282 1.1461 0.085 Uiso 1 1 calc R U . . .
C11B C 0.5530(6) 0.5670(4) 0.7854(2) 0.0442(13) Uani 1 1 d . . . . .
H11B H 0.5492 0.6320 0.7833 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8340(6) 0.9046(5) 1.1468(2) 0.0489(14) Uani 1 1 d . . . . .
H4 H 0.8735 0.9614 1.1694 0.059 Uiso 1 1 calc R U . . .
C1B C 1.3824(7) 0.5402(5) 1.0385(3) 0.0567(16) Uani 1 1 d . . . . .
H1BA H 1.4363 0.5659 1.0119 0.085 Uiso 1 1 calc R U . . .
H1BB H 1.4392 0.5190 1.0642 0.085 Uiso 1 1 calc R U . . .
H1BC H 1.3521 0.5920 1.0529 0.085 Uiso 1 1 calc R U . . .
C10B C 0.6594(6) 0.5517(4) 0.8165(2) 0.0424(13) Uani 1 1 d . . . . .
H10B H 0.7298 0.6059 0.8344 0.051 Uiso 1 1 calc R U . . .
C7 C 0.7164(6) 0.7400(5) 1.0799(2) 0.0493(14) Uani 1 1 d . . . . .
H7 H 0.6743 0.6837 1.0572 0.059 Uiso 1 1 calc R U . . .
C2B C 1.2299(6) 0.3677(4) 1.0455(2) 0.0513(15) Uani 1 1 d . . . . .
H2BA H 1.1447 0.3594 1.0597 0.077 Uiso 1 1 calc R U . . .
H2BB H 1.3053 0.3743 1.0722 0.077 Uiso 1 1 calc R U . . .
H2BC H 1.2183 0.3101 1.0229 0.077 Uiso 1 1 calc R U . . .
C8 C 0.7830(6) 0.7302(5) 1.1254(3) 0.0561(17) Uani 1 1 d . . . . .
H8 H 0.7896 0.6678 1.1332 0.067 Uiso 1 1 calc R U . . .
C18 C 0.3883(8) 1.0584(4) 0.7163(2) 0.0565(17) Uani 1 1 d . . . . .
C13B C 0.4545(7) 0.3933(5) 0.7623(3) 0.0583(17) Uani 1 1 d . . . . .
H13B H 0.3861 0.3392 0.7435 0.070 Uiso 1 1 calc R U . . .
C14B C 0.5571(7) 0.3772(4) 0.7950(3) 0.0564(17) Uani 1 1 d . . . . .
H14B H 0.5556 0.3115 0.7995 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8423(6) 0.8138(5) 1.1609(2) 0.0501(15) Uani 1 1 d . . . . .
C16B C 0.2688(8) 0.4487(5) 0.6819(3) 0.068(2) Uani 1 1 d . . . . .
H16B H 0.2763 0.3846 0.6787 0.082 Uiso 1 1 calc R U . . .
C18A C 0.5553(8) 0.7444(6) 0.5679(3) 0.0655(19) Uani 1 1 d . . . . .
N1 N 0.9103(6) 0.8056(5) 1.2066(2) 0.0740(18) Uani 1 1 d . . . . .
F5AA F 0.6870(9) 1.1745(6) 0.6488(3) 0.154(3) Uani 1 1 d . . . . .
F6AA F 0.5076(11) 1.2205(6) 0.6585(4) 0.178(4) Uani 1 1 d . . . . .
C19 C 0.5190(11) 1.0756(6) 0.6880(3) 0.082(3) Uani 1 1 d . . . . .
C2 C 0.9315(10) 0.7125(8) 1.2179(4) 0.100(3) Uani 1 1 d . . . . .
H2A H 0.8440 0.6586 1.2101 0.150 Uiso 1 1 calc R U . . .
H2B H 0.9660 0.7153 1.2532 0.150 Uiso 1 1 calc R U . . .
H2D H 0.9986 0.7010 1.1980 0.150 Uiso 1 1 calc R U . . .
C1 C 0.9827(9) 0.8925(8) 1.2403(3) 0.090(3) Uani 1 1 d . . . . .
H1A H 1.0457 0.9419 1.2228 0.135 Uiso 1 1 calc R U . . .
H1B H 1.0351 0.8741 1.2685 0.135 Uiso 1 1 calc R U . . .
H1C H 0.9159 0.9201 1.2524 0.135 Uiso 1 1 calc R U . . .
O1S O -0.0243(7) 0.8802(6) 0.6295(3) 0.104(2) Uani 1 1 d . . . . .
C1S C -0.062(2) 1.0306(12) 0.6192(7) 0.211(9) Uani 1 1 d . . . . .
H1SA H -0.1617 1.0006 0.6161 0.316 Uiso 1 1 calc R U . . .
H1SB H -0.0385 1.0821 0.5960 0.316 Uiso 1 1 calc R U . . .
H1SC H -0.0257 1.0598 0.6531 0.316 Uiso 1 1 calc R U . . .
C2S C 0.0014(11) 0.9533(9) 0.6074(4) 0.102(3) Uani 1 1 d . . . . .
C3S C 0.1046(18) 0.9683(12) 0.5730(5) 0.183(8) Uani 1 1 d . . . . .
H3SA H 0.1659 0.9301 0.5823 0.275 Uiso 1 1 calc R U . . .
H3SB H 0.1586 1.0385 0.5747 0.275 Uiso 1 1 calc R U . . .
H3SC H 0.0580 0.9464 0.5391 0.275 Uiso 1 1 calc R U . . .
O2S O 0.8317(6) 0.5858(4) 0.6250(2) 0.0785(15) Uani 1 1 d . . . . .
C5S C 0.7203(9) 0.5285(6) 0.6093(3) 0.076(2) Uani 1 1 d . . . . .
C6S C 0.6829(17) 0.4916(11) 0.5578(5) 0.174(7) Uani 1 1 d . . . . .
H6SA H 0.5830 0.4730 0.5489 0.261 Uiso 1 1 calc R U . . .
H6SB H 0.7120 0.4338 0.5525 0.261 Uiso 1 1 calc R U . . .
H6SC H 0.7284 0.5431 0.5370 0.261 Uiso 1 1 calc R U . . .
C4S C 0.6142(13) 0.4990(11) 0.6439(6) 0.159(6) Uani 1 1 d . . . . .
H4SA H 0.6528 0.5334 0.6768 0.238 Uiso 1 1 calc R U . . .
H4SB H 0.5872 0.4276 0.6466 0.238 Uiso 1 1 calc R U . . .
H4SC H 0.5334 0.5167 0.6310 0.238 Uiso 1 1 calc R U . . .
C19B C 0.142(2) 0.4136(14) 0.5889(10) 0.074(4) Uani 0.5 1 d . . P A 1
C18B C 0.069(2) 0.3838(12) 0.6148(6) 0.048(4) Uani 0.5 1 d . . P A 2
C22B C -0.061(5) 0.269(3) 0.5474(14) 0.120(14) Uani 0.5 1 d . . P A 1
F7B F -0.051(5) 0.353(3) 0.5021(17) 0.21(2) Uani 0.5 1 d . . P A 2
F5B F 0.111(2) 0.3045(18) 0.4863(7) 0.172(8) Uani 0.5 1 d . . P A 2
F3 F -0.057(3) 0.4016(18) 0.6030(13) 0.115(11) Uani 0.5 1 d . . P A 2
F4 F -0.158(3) 0.2004(14) 0.5531(8) 0.192(10) Uani 0.5 1 d . . P A 1
F4AA F 0.226(4) 0.336(3) 0.5817(14) 0.182(18) Uani 0.5 1 d . . P A 2
F8 F 0.031(3) 0.2904(19) 0.6318(10) 0.110(10) Uani 0.5 1 d . . P A 2
C20B C 0.013(3) 0.341(2) 0.5946(13) 0.101(7) Uani 0.5 1 d . . P A 1
F13 F 0.097(3) 0.470(2) 0.5497(11) 0.125(10) Uani 0.5 1 d . . P A 1
C21B C 0.124(4) 0.373(2) 0.5641(9) 0.124(12) Uani 0.5 1 d . U P A 2
F19 F -0.087(8) 0.310(3) 0.513(2) 0.24(3) Uani 0.5 1 d . . P A 1
C23B C 0.040(4) 0.304(3) 0.5236(11) 0.110(10) Uani 0.5 1 d . . P A 2
F3AA F -0.031(4) 0.227(3) 0.5331(9) 0.158(15) Uani 0.5 1 d . . P A 2
C20 C 0.5923(18) 1.1783(10) 0.6772(5) 0.135(5) Uani 1 1 d . . . . .
F9AA F 0.6629(9) 1.2306(5) 0.7193(3) 0.162(3) Uani 1 1 d . . . B 2
F21 F 0.6029(14) 0.9164(6) 0.5620(3) 0.209(5) Uani 1 1 d . . . . .
F22 F 0.3964(11) 0.8223(11) 0.5329(4) 0.269(8) Uani 1 1 d . . . . .
C19A C 0.5312(14) 0.8290(11) 0.5365(4) 0.115(4) Uani 1 1 d . . . . .
F23 F 0.541(2) 0.7604(9) 0.4649(4) 0.269(8) Uani 1 1 d . U . . .
F25 F 0.5319(17) 0.9079(9) 0.4662(4) 0.246(6) Uani 1 1 d . . . . .
C20A C 0.571(2) 0.8301(15) 0.4858(6) 0.167(8) Uani 1 1 d . U . . .
F24 F 0.7065(19) 0.8757(14) 0.4949(6) 0.306(8) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O2B C17B C16B 130.1(6) ?
O2B C17B C18B 114.3(7) ?
C16B C17B C18B 114.0(8) ?
O2B C17B C19B 107.6(9) ?
C16B C17B C19B 117.7(8) ?
C1C C2C H2CA 109.5 ?
C1C C2C H2CB 109.5 ?
H2CA C2C H2CB 109.5 ?
C1C C2C H2CC 109.5 ?
H2CA C2C H2CC 109.5 ?
H2CB C2C H2CC 109.5 ?
C2C C1C O2C 113.3(6) ?
C2C C1C H1CA 108.9 ?
O2C C1C H1CA 108.9 ?
C2C C1C H1CB 108.9 ?
O2C C1C H1CB 108.9 ?
H1CA C1C H1CB 107.7 ?
O1B Eu1 O2A 95.88(16) y
O1B Eu1 O2 141.63(13) y
O2A Eu1 O2 96.20(14) ?
O1B Eu1 O1A 73.68(15) y
O2A Eu1 O1A 69.47(13) y
O2 Eu1 O1A 76.82(13) ?
O1B Eu1 O1 77.34(13) ?
O2A Eu1 O1 142.56(13) ?
O2 Eu1 O1 71.04(12) ?
O1A Eu1 O1 73.32(12) ?
O1B Eu1 O2B 69.22(13) ?
O2A Eu1 O2B 77.65(15) ?
O2 Eu1 O2B 149.11(13) ?
O1A Eu1 O2B 126.68(13) ?
O1 Eu1 O2B 130.56(13) ?
O1B Eu1 O1W 142.86(15) y
O2A Eu1 O1W 82.10(16) y
O2 Eu1 O1W 74.99(14) y
O1A Eu1 O1W 137.06(15) ?
O1 Eu1 O1W 125.04(15) ?
O2B Eu1 O1W 74.18(14) ?
O1B Eu1 O2C 91.02(16) y
O2A Eu1 O2C 146.09(13) ?
O2 Eu1 O2C 98.74(14) ?
O1A Eu1 O2C 143.78(13) ?
O1 Eu1 O2C 71.33(13) ?
O2B Eu1 O2C 73.91(14) ?
O1W Eu1 O2C 72.74(15) ?
O1B Eu1 H1W 128.0 ?
O2A Eu1 H1W 89.0 ?
O2 Eu1 H1W 88.5 ?
O1A Eu1 H1W 152.0 ?
O1 Eu1 H1W 124.4 ?
O2B Eu1 H1W 61.4 ?
O1W Eu1 H1W 16.0 ?
O2C Eu1 H1W 61.3 ?
C15A O1A Eu1 138.6(3) ?
C17 O2 Eu1 128.6(3) ?
C15 O1 Eu1 130.9(3) ?
N1A C3A C8A 121.8(5) ?
N1A C3A C4A 121.7(5) ?
C8A C3A C4A 116.5(5) ?
C15B O1B Eu1 141.3(4) ?
N3A N2A C6A 116.6(4) ?
O2 C17 C16 129.7(5) ?
O2 C17 C18 112.3(5) ?
C16 C17 C18 117.7(5) ?
C3A N1A C1A 121.2(5) ?
C3A N1A C2A 121.0(5) ?
C1A N1A C2A 116.8(5) ?
C1C O2C Eu1 128.8(4) ?
C1C O2C H2C 109.5 ?
Eu1 O2C H2C 108.8 ?
C17A O2A Eu1 135.5(4) ?
C17B O2B Eu1 132.9(4) ?
Eu1 O1W H1W 109.3 ?
Eu1 O1W H2W 122.7 ?
H1W O1W H2W 110.8 ?
N3 N2 C6 114.4(5) ?
N3B N2B C2AA 115.2(4) ?
N2 N3 C9 112.5(5) ?
N2A N3A C9A 112.8(4) ?
N2B N3B C9B 113.7(4) ?
C10 C11 C12 121.2(5) ?
C10 C11 H0AA 119.4 ?
C12 C11 H0AA 119.4 ?
C7AA C6A N2A 115.5(5) ?
C7AA C6A C7A 119.0(5) ?
N2A C6A C7A 125.5(5) ?
C13A C12A C11A 118.0(5) ?
C13A C12A C15A 124.0(5) ?
C11A C12A C15A 117.8(5) ?
C4A C7AA C6A 121.9(5) ?
C4A C7AA H7AA 119.0 ?
C6A C7AA H7AA 119.0 ?
C13 C14 C9 120.6(5) ?
C13 C14 H14 119.7 ?
C9 C14 H14 119.7 ?
C14A C9A C10A 119.0(5) ?
C14A C9A N3A 117.9(5) ?
C10A C9A N3A 123.1(5) ?
C17A C16A C15A 121.0(5) ?
C17A C16A H16A 119.5 ?
C15A C16A H16A 119.5 ?
O1 C15 C16 122.8(5) ?
O1 C15 C12 117.3(4) ?
C16 C15 C12 119.8(4) ?
C3B N1B C2B 120.4(5) ?
C3B N1B C1B 120.6(5) ?
C2B N1B C1B 118.0(5) ?
N1B C3B C8B 122.6(5) ?
N1B C3B C4B 121.2(5) ?
C8B C3B C4B 116.2(5) ?
C8A C7A C6A 118.9(5) ?
C8A C7A H7A 120.5 ?
C6A C7A H7A 120.5 ?
C7AA C4A C3A 120.9(5) ?
C7AA C4A H4A 119.6 ?
C3A C4A H4A 119.6 ?
O1A C15A C16A 121.7(5) ?
O1A C15A C12A 115.9(5) ?
C16A C15A C12A 122.3(5) ?
C5 C6 C7 118.9(5) ?
C5 C6 N2 115.0(5) ?
C7 C6 N2 126.2(5) ?
C7A C8A C3A 122.7(5) ?
C7A C8A H8A 118.7 ?
C3A C8A H8A 118.7 ?
C12A C13A C14A 120.7(5) ?
C12A C13A H13A 119.7 ?
C14A C13A H13A 119.7 ?
C14B C9B C10B 119.1(5) ?
C14B C9B N3B 117.1(5) ?
C10B C9B N3B 123.7(5) ?
C11 C12 C13 118.1(5) ?
C11 C12 C15 124.0(5) ?
C13 C12 C15 117.7(5) ?
C7B C2AA C5B 117.5(5) ?
C7B C2AA N2B 116.9(5) ?
C5B C2AA N2B 125.5(5) ?
C9A C14A C13A 120.8(5) ?
C9A C14A H14A 119.6 ?
C13A C14A H14A 119.6 ?
C4 C5 C6 121.2(6) ?
C4 C5 H5 119.4 ?
C6 C5 H5 119.4 ?
C17 C16 C15 122.2(5) ?
C17 C16 H16 118.9 ?
C15 C16 H16 118.9 ?
N1A C2A H2AA 109.5 ?
N1A C2A H2AB 109.5 ?
H2AA C2A H2AB 109.5 ?
N1A C2A H2AC 109.5 ?
H2AA C2A H2AC 109.5 ?
H2AB C2A H2AC 109.5 ?
O2A C17A C16A 130.0(6) ?
O2A C17A C18A 111.8(5) ?
C16A C17A C18A 118.1(6) ?
C11 C10 C9 120.1(5) ?
C11 C10 H10 119.9 ?
C9 C10 H10 119.9 ?
C5B C4B C3B 122.3(5) ?
C5B C4B H4B 118.9 ?
C3B C4B H4B 118.9 ?
C11B C12B C13B 118.8(5) ?
C11B C12B C15B 117.4(5) ?
C13B C12B C15B 123.8(5) ?
C14 C9 C10 119.4(5) ?
C14 C9 N3 115.6(5) ?
C10 C9 N3 125.0(5) ?
C10A C11A C12A 122.0(5) ?
C10A C11A H11A 119.0 ?
C12A C11A H11A 119.0 ?
O1B C15B C16B 121.5(5) ?
O1B C15B C12B 116.9(5) ?
C16B C15B C12B 121.6(5) ?
C8B C7B C2AA 121.9(5) ?
C8B C7B H7B 119.0 ?
C2AA C7B H7B 119.0 ?
C11A C10A C9A 119.3(5) ?
C11A C10A H10A 120.3 ?
C9A C10A H10A 120.3 ?
C14 C13 C12 120.7(5) ?
C14 C13 H13 119.7 ?
C12 C13 H13 119.7 ?
C7B C8B C3B 121.0(5) ?
C7B C8B H8B 119.5 ?
C3B C8B H8B 119.5 ?
C4B C5B C2AA 121.1(5) ?
C4B C5B H5B 119.4 ?
C2AA C5B H5B 119.4 ?
N1A C1A H1AA 109.5 ?
N1A C1A H1AB 109.5 ?
H1AA C1A H1AB 109.5 ?
N1A C1A H1AC 109.5 ?
H1AA C1A H1AC 109.5 ?
H1AB C1A H1AC 109.5 ?
C10B C11B C12B 121.5(5) ?
C10B C11B H11B 119.3 ?
C12B C11B H11B 119.3 ?
C5 C4 C3 121.4(6) ?
C5 C4 H4 119.3 ?
C3 C4 H4 119.3 ?
N1B C1B H1BA 109.5 ?
N1B C1B H1BB 109.5 ?
H1BA C1B H1BB 109.5 ?
N1B C1B H1BC 109.5 ?
H1BA C1B H1BC 109.5 ?
H1BB C1B H1BC 109.5 ?
C11B C10B C9B 119.3(5) ?
C11B C10B H10B 120.3 ?
C9B C10B H10B 120.3 ?
C8 C7 C6 120.7(6) ?
C8 C7 H7 119.6 ?
C6 C7 H7 119.6 ?
N1B C2B H2BA 109.5 ?
N1B C2B H2BB 109.5 ?
H2BA C2B H2BB 109.5 ?
N1B C2B H2BC 109.5 ?
H2BA C2B H2BC 109.5 ?
H2BB C2B H2BC 109.5 ?
C7 C8 C3 120.4(6) ?
C7 C8 H8 119.8 ?
C3 C8 H8 119.8 ?
F7AA C18 F1 106.0(5) ?
F7AA C18 C17 110.0(6) ?
F1 C18 C17 111.7(5) ?
F7AA C18 C19 109.8(6) ?
F1 C18 C19 106.6(6) ?
C17 C18 C19 112.5(6) ?
C14B C13B C12B 119.9(6) ?
C14B C13B H13B 120.0 ?
C12B C13B H13B 120.0 ?
C13B C14B C9B 121.3(6) ?
C13B C14B H14B 119.4 ?
C9B C14B H14B 119.4 ?
N1 C3 C4 121.3(6) ?
N1 C3 C8 121.2(6) ?
C4 C3 C8 117.4(6) ?
C15B C16B C17B 121.8(6) ?
C15B C16B H16B 119.1 ?
C17B C16B H16B 119.1 ?
F1A C18A F2A 106.4(7) ?
F1A C18A C17A 111.0(6) ?
F2A C18A C17A 111.6(6) ?
F1A C18A C19A 109.3(7) ?
F2A C18A C19A 106.8(7) ?
C17A C18A C19A 111.6(7) ?
C3 N1 C1 120.8(7) ?
C3 N1 C2 119.9(7) ?
C1 N1 C2 118.4(6) ?
F1AA C19 F0AA 108.7(8) ?
F1AA C19 C20 108.0(7) ?
F0AA C19 C20 108.7(10) ?
F1AA C19 C18 105.7(7) ?
F0AA C19 C18 108.3(6) ?
C20 C19 C18 117.2(10) ?
N1 C2 H2A 109.5 ?
N1 C2 H2B 109.5 ?
H2A C2 H2B 109.5 ?
N1 C2 H2D 109.5 ?
H2A C2 H2D 109.5 ?
H2B C2 H2D 109.5 ?
N1 C1 H1A 109.5 ?
N1 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
N1 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
C2S C1S H1SA 109.5 ?
C2S C1S H1SB 109.5 ?
H1SA C1S H1SB 109.5 ?
C2S C1S H1SC 109.5 ?
H1SA C1S H1SC 109.5 ?
H1SB C1S H1SC 109.5 ?
O1S C2S C3S 118.6(13) ?
O1S C2S C1S 119.2(14) ?
C3S C2S C1S 122.0(14) ?
C2S C3S H3SA 109.5 ?
C2S C3S H3SB 109.5 ?
H3SA C3S H3SB 109.5 ?
C2S C3S H3SC 109.5 ?
H3SA C3S H3SC 109.5 ?
H3SB C3S H3SC 109.5 ?
O2S C5S C6S 122.1(11) ?
O2S C5S C4S 118.7(9) ?
C6S C5S C4S 119.1(11) ?
C5S C6S H6SA 109.5 ?
C5S C6S H6SB 109.5 ?
H6SA C6S H6SB 109.5 ?
C5S C6S H6SC 109.5 ?
H6SA C6S H6SC 109.5 ?
H6SB C6S H6SC 109.5 ?
C5S C4S H4SA 109.5 ?
C5S C4S H4SB 109.5 ?
H4SA C4S H4SB 109.5 ?
C5S C4S H4SC 109.5 ?
H4SA C4S H4SC 109.5 ?
H4SB C4S H4SC 109.5 ?
F3B C19B C20B 125(3) ?
F3B C19B F13 102(3) ?
C20B C19B F13 101(2) ?
F3B C19B C17B 116(2) ?
C20B C19B C17B 99(2) ?
F13 C19B C17B 113.0(17) ?
F8 C18B F3 104(2) ?
F8 C18B C17B 121.7(16) ?
F3 C18B C17B 111.3(14) ?
F8 C18B C21B 105.4(19) ?
F3 C18B C21B 107(2) ?
C17B C18B C21B 106.9(19) ?
F19 C22B F4 111(5) ?
F19 C22B C20B 113(4) ?
F4 C22B C20B 116(4) ?
F19 C22B F20B 97(5) ?
F4 C22B F20B 112(5) ?
C20B C22B F20B 106(3) ?
F1B C20B F2B 112(4) ?
F1B C20B C19B 118(3) ?
F2B C20B C19B 99(3) ?
F1B C20B C22B 107(4) ?
F2B C20B C22B 106(3) ?
C19B C20B C22B 115(3) ?
F4B C21B F4AA 111(4) ?
F4B C21B C23B 112(3) ?
F4AA C21B C23B 106(3) ?
F4B C21B C18B 107(3) ?
F4AA C21B C18B 98(2) ?
C23B C21B C18B 121(3) ?
F3AA C23B F5B 117(5) ?
F3AA C23B F7B 105(5) ?
F5B C23B F7B 99(3) ?
F3AA C23B C21B 118(3) ?
F5B C23B C21B 110(3) ?
F7B C23B C21B 104(4) ?
F6AA C20 F5AA 114.4(11) ?
F6AA C20 F9AA 108.6(14) ?
F5AA C20 F9AA 105.4(13) ?
F6AA C20 C19 111.2(13) ?
F5AA C20 C19 107.4(13) ?
F9AA C20 C19 109.6(10) ?
F21 C19A F22 106.2(14) ?
F21 C19A C20A 109.0(12) ?
F22 C19A C20A 108.6(12) ?
F21 C19A C18A 108.0(8) ?
F22 C19A C18A 109.1(9) ?
C20A C19A C18A 115.5(14) ?
F23 C20A F24 114(3) ?
F23 C20A F25 120.1(18) ?
F24 C20A F25 98.5(15) ?
F23 C20A C19A 116.4(16) ?
F24 C20A C19A 101.6(13) ?
F25 C20A C19A 102.9(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
F20B C22B 1.57(7) ?
F2B C20B 1.28(4) ?
F1B C20B 1.16(4) ?
F3B C19B 1.31(4) ?
F4B C21B 1.30(4) ?
F1AA C19 1.315(9) ?
C17B O2B 1.222(8) ?
C17B C16B 1.369(9) ?
C17B C18B 1.547(18) ?
C17B C19B 1.68(3) ?
C2C C1C 1.418(11) ?
C2C H2CA 0.9600 ?
C2C H2CB 0.9600 ?
C2C H2CC 0.9600 ?
C1C O2C 1.424(8) ?
C1C H1CA 0.9700 ?
C1C H1CB 0.9700 ?
Eu1 O1B 2.315(4) y
Eu1 O2A 2.333(4) y
Eu1 O2 2.360(3) y
Eu1 O1A 2.364(4) y
Eu1 O1 2.369(4) y
Eu1 O2B 2.408(4) y
Eu1 O1W 2.427(4) y
Eu1 O2C 2.462(4) y
Eu1 H1W 2.8063 ?
O1A C15A 1.246(7) ?
O2 C17 1.253(6) ?
O1 C15 1.229(6) ?
C3A N1A 1.346(7) ?
C3A C8A 1.380(7) ?
C3A C4A 1.406(7) ?
O1B C15B 1.242(7) ?
N2A N3A 1.247(6) ?
N2A C6A 1.376(7) ?
C17 C16 1.355(7) ?
C17 C18 1.512(8) ?
N1A C1A 1.421(8) ?
N1A C2A 1.436(7) ?
F1 C18 1.348(7) ?
O2C H2C 0.8200 ?
O2A C17A 1.235(7) ?
O1W H1W 0.8200 ?
O1W H2W 0.9554 ?
N2 N3 1.219(6) ?
N2 C6 1.413(7) ?
N2B N3B 1.245(6) ?
N2B C2AA 1.377(7) ?
N3 C9 1.426(7) ?
N3A C9A 1.407(7) ?
N3B C9B 1.406(7) ?
F2A C18A 1.327(8) ?
C11 C10 1.361(8) ?
C11 C12 1.374(7) ?
C11 H0AA 0.9300 ?
C6A C7AA 1.373(7) ?
C6A C7A 1.379(7) ?
C12A C13A 1.360(7) ?
C12A C11A 1.377(8) ?
C12A C15A 1.470(7) ?
C7AA C4A 1.343(8) ?
C7AA H7AA 0.9300 ?
C14 C13 1.360(8) ?
C14 C9 1.364(8) ?
C14 H14 0.9300 ?
C9A C14A 1.358(8) ?
C9A C10A 1.384(7) ?
C16A C17A 1.353(8) ?
C16A C15A 1.393(8) ?
C16A H16A 0.9300 ?
C15 C16 1.411(7) ?
C15 C12 1.470(7) ?
N1B C3B 1.342(7) ?
N1B C2B 1.424(8) ?
N1B C1B 1.437(7) ?
C3B C8B 1.384(8) ?
C3B C4B 1.387(8) ?
C7A C8A 1.377(8) ?
C7A H7A 0.9300 ?
F7AA C18 1.324(8) ?
C4A H4A 0.9300 ?
C6 C5 1.362(8) ?
C6 C7 1.371(8) ?
C8A H8A 0.9300 ?
C13A C14A 1.370(8) ?
C13A H13A 0.9300 ?
C9B C14B 1.359(8) ?
C9B C10B 1.376(7) ?
C12 C13 1.378(7) ?
C2AA C7B 1.364(8) ?
C2AA C5B 1.375(8) ?
C14A H14A 0.9300 ?
C5 C4 1.346(8) ?
C5 H5 0.9300 ?
C16 H16 0.9300 ?
C2A H2AA 0.9600 ?
C2A H2AB 0.9600 ?
C2A H2AC 0.9600 ?
C17A C18A 1.534(9) ?
C10 C9 1.366(8) ?
C10 H10 0.9300 ?
C4B C5B 1.344(8) ?
C4B H4B 0.9300 ?
F1A C18A 1.287(9) ?
C12B C11B 1.364(8) ?
C12B C13B 1.369(8) ?
C12B C15B 1.475(8) ?
C11A C10A 1.352(8) ?
C11A H11A 0.9300 ?
C15B C16B 1.368(8) ?
C7B C8B 1.361(8) ?
C7B H7B 0.9300 ?
F0AA C19 1.353(11) ?
C10A H10A 0.9300 ?
C13 H13 0.9300 ?
C8B H8B 0.9300 ?
C5B H5B 0.9300 ?
C1A H1AA 0.9600 ?
C1A H1AB 0.9600 ?
C1A H1AC 0.9600 ?
C11B C10B 1.360(8) ?
C11B H11B 0.9300 ?
C4 C3 1.369(9) ?
C4 H4 0.9300 ?
C1B H1BA 0.9600 ?
C1B H1BB 0.9600 ?
C1B H1BC 0.9600 ?
C10B H10B 0.9300 ?
C7 C8 1.351(9) ?
C7 H7 0.9300 ?
C2B H2BA 0.9600 ?
C2B H2BB 0.9600 ?
C2B H2BC 0.9600 ?
C8 C3 1.406(9) ?
C8 H8 0.9300 ?
C18 C19 1.561(12) ?
C13B C14B 1.358(9) ?
C13B H13B 0.9300 ?
C14B H14B 0.9300 ?
C3 N1 1.356(8) ?
C16B H16B 0.9300 ?
C18A C19A 1.544(14) ?
N1 C1 1.426(11) ?
N1 C2 1.428(11) ?
F5AA C20 1.306(17) ?
F6AA C20 1.258(18) ?
C19 C20 1.455(14) ?
C2 H2A 0.9600 ?
C2 H2B 0.9600 ?
C2 H2D 0.9600 ?
C1 H1A 0.9600 ?
C1 H1B 0.9600 ?
C1 H1C 0.9600 ?
O1S C2S 1.175(12) ?
C1S C2S 1.467(18) ?
C1S H1SA 0.9600 ?
C1S H1SB 0.9600 ?
C1S H1SC 0.9600 ?
C2S C3S 1.445(18) ?
C3S H3SA 0.9600 ?
C3S H3SB 0.9600 ?
C3S H3SC 0.9600 ?
O2S C5S 1.176(9) ?
C5S C6S 1.416(13) ?
C5S C4S 1.471(15) ?
C6S H6SA 0.9600 ?
C6S H6SB 0.9600 ?
C6S H6SC 0.9600 ?
C4S H4SA 0.9600 ?
C4S H4SB 0.9600 ?
C4S H4SC 0.9600 ?
C19B C20B 1.41(3) ?
C19B F13 1.45(3) ?
C18B F8 1.36(3) ?
C18B F3 1.38(3) ?
C18B C21B 1.55(3) ?
C22B F19 1.16(6) ?
C22B F4 1.17(5) ?
C22B C20B 1.54(5) ?
F7B C23B 1.40(6) ?
F5B C23B 1.30(4) ?
F4AA C21B 1.34(6) ?
C21B C23B 1.42(3) ?
C23B F3AA 1.15(5) ?
C20 F9AA 1.314(13) ?
F21 C19A 1.325(14) ?
F22 C19A 1.332(14) ?
C19A C20A 1.45(2) ?
F23 C20A 1.046(19) ?
F25 C20A 1.37(2) ?
C20A F24 1.31(2) ?
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
C6S H6SC F5B 0.96 2.40 3.31(3) 159.7 2_666
C3S H3SB F24 0.96 2.55 3.195(17) 124.7 2_676
C1S H1SA F21 0.96 2.54 3.41(2) 150.2 1_455
C16A H16A O1S 0.93 2.60 3.500(9) 162.7 1_655
O1W H2W O1S 0.96 1.72 2.643(8) 162.6 .
O2C H2C O2S 0.82 1.95 2.762(6) 168.9 1_455
C1C H1CA O1 0.97 2.58 3.156(8) 118.2 .
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
Eu1 O2 C17 C16 -23.4(9)
Eu1 O2 C17 C18 151.2(4)
C8A C3A N1A C1A -172.0(5)
C4A C3A N1A C1A 8.0(8)
C8A C3A N1A C2A -4.0(8)
C4A C3A N1A C2A 176.0(5)
C2C C1C O2C Eu1 -88.6(8)
C16B C17B O2B Eu1 4.1(15)
C18B C17B O2B Eu1 168.5(9)
C19B C17B O2B Eu1 -150.7(9)
C6 N2 N3 C9 -179.2(4)
C6A N2A N3A C9A 177.6(4)
C2AA N2B N3B C9B 174.4(5)
N3A N2A C6A C7AA 177.4(5)
N3A N2A C6A C7A -4.1(7)
N2A C6A C7AA C4A 177.9(5)
C7A C6A C7AA C4A -0.7(8)
N2A N3A C9A C14A -178.3(5)
N2A N3A C9A C10A 0.9(7)
Eu1 O1 C15 C16 38.8(7)
Eu1 O1 C15 C12 -137.9(4)
C2B N1B C3B C8B 170.5(6)
C1B N1B C3B C8B 2.4(9)
C2B N1B C3B C4B -8.8(8)
C1B N1B C3B C4B -176.9(6)
C7AA C6A C7A C8A 1.3(7)
N2A C6A C7A C8A -177.1(5)
C6A C7AA C4A C3A -0.8(8)
N1A C3A C4A C7AA -178.3(5)
C8A C3A C4A C7AA 1.7(7)
Eu1 O1A C15A C16A 25.0(9)
Eu1 O1A C15A C12A -152.8(4)
C17A C16A C15A O1A -5.3(9)
C17A C16A C15A C12A 172.4(5)
C13A C12A C15A O1A 163.5(5)
C11A C12A C15A O1A -10.4(7)
C13A C12A C15A C16A -14.3(8)
C11A C12A C15A C16A 171.8(5)
N3 N2 C6 C5 -176.6(5)
N3 N2 C6 C7 3.2(8)
C6A C7A C8A C3A -0.4(8)
N1A C3A C8A C7A 179.0(5)
C4A C3A C8A C7A -1.0(7)
C11A C12A C13A C14A 2.2(8)
C15A C12A C13A C14A -171.7(5)
N2B N3B C9B C14B 165.9(6)
N2B N3B C9B C10B -16.9(8)
C10 C11 C12 C13 -0.1(8)
C10 C11 C12 C15 -174.2(5)
O1 C15 C12 C11 -171.2(5)
C16 C15 C12 C11 12.0(8)
O1 C15 C12 C13 14.6(7)
C16 C15 C12 C13 -162.1(5)
N3B N2B C2AA C7B 179.2(5)
N3B N2B C2AA C5B -4.6(8)
C10A C9A C14A C13A -3.9(9)
N3A C9A C14A C13A 175.4(5)
C12A C13A C14A C9A 1.2(9)
C7 C6 C5 C4 -0.1(8)
N2 C6 C5 C4 179.6(5)
O2 C17 C16 C15 0.9(9)
C18 C17 C16 C15 -173.4(5)
O1 C15 C16 C17 -7.9(8)
C12 C15 C16 C17 168.7(5)
Eu1 O2A C17A C16A -0.9(10)
Eu1 O2A C17A C18A 177.0(4)
C15A C16A C17A O2A -5.8(10)
C15A C16A C17A C18A 176.5(6)
C12 C11 C10 C9 0.1(8)
N1B C3B C4B C5B 177.7(6)
C8B C3B C4B C5B -1.7(9)
C13 C14 C9 C10 0.1(9)
C13 C14 C9 N3 179.2(5)
C11 C10 C9 C14 -0.2(8)
C11 C10 C9 N3 -179.1(5)
N2 N3 C9 C14 178.7(5)
N2 N3 C9 C10 -2.4(8)
C13A C12A C11A C10A -3.0(9)
C15A C12A C11A C10A 171.3(5)
Eu1 O1B C15B C16B -24.3(11)
Eu1 O1B C15B C12B 156.0(5)
C11B C12B C15B O1B -19.9(8)
C13B C12B C15B O1B 161.3(6)
C11B C12B C15B C16B 160.4(7)
C13B C12B C15B C16B -18.4(10)
C5B C2AA C7B C8B -1.8(9)
N2B C2AA C7B C8B 174.7(6)
C12A C11A C10A C9A 0.3(9)
C14A C9A C10A C11A 3.1(9)
N3A C9A C10A C11A -176.1(5)
C9 C14 C13 C12 -0.1(9)
C11 C12 C13 C14 0.0(8)
C15 C12 C13 C14 174.5(5)
C2AA C7B C8B C3B 1.4(10)
N1B C3B C8B C7B -179.0(6)
C4B C3B C8B C7B 0.4(9)
C3B C4B C5B C2AA 1.3(10)
C7B C2AA C5B C4B 0.5(9)
N2B C2AA C5B C4B -175.7(6)
C13B C12B C11B C10B 3.3(9)
C15B C12B C11B C10B -175.6(6)
C6 C5 C4 C3 0.3(9)
C12B C11B C10B C9B -2.8(9)
C14B C9B C10B C11B -0.6(9)
N3B C9B C10B C11B -177.7(5)
C5 C6 C7 C8 -1.3(9)
N2 C6 C7 C8 179.0(5)
C6 C7 C8 C3 2.5(9)
O2 C17 C18 F7AA 50.0(7)
C16 C17 C18 F7AA -134.7(6)
O2 C17 C18 F1 167.5(5)
C16 C17 C18 F1 -17.3(8)
O2 C17 C18 C19 -72.7(7)
C16 C17 C18 C19 102.6(7)
C11B C12B C13B C14B -0.4(10)
C15B C12B C13B C14B 178.4(6)
C12B C13B C14B C9B -3.0(11)
C10B C9B C14B C13B 3.5(10)
N3B C9B C14B C13B -179.2(6)
C5 C4 C3 N1 178.2(6)
C5 C4 C3 C8 0.9(9)
C7 C8 C3 N1 -179.6(6)
C7 C8 C3 C4 -2.3(9)
O1B C15B C16B C17B 5.8(13)
C12B C15B C16B C17B -174.5(7)
O2B C17B C16B C15B 2.3(16)
C18B C17B C16B C15B -162.1(11)
C19B C17B C16B C15B 155.0(11)
O2A C17A C18A F1A -47.6(8)
C16A C17A C18A F1A 130.5(7)
O2A C17A C18A F2A -166.1(6)
C16A C17A C18A F2A 12.0(9)
O2A C17A C18A C19A 74.5(8)
C16A C17A C18A C19A -107.4(8)
C4 C3 N1 C1 -3.7(10)
C8 C3 N1 C1 173.4(7)
C4 C3 N1 C2 -172.6(7)
C8 C3 N1 C2 4.5(10)
F7AA C18 C19 F1AA -53.6(8)
F1 C18 C19 F1AA -168.0(6)
C17 C18 C19 F1AA 69.2(8)
F7AA C18 C19 F0AA -169.9(6)
F1 C18 C19 F0AA 75.7(7)
C17 C18 C19 F0AA -47.1(8)
F7AA C18 C19 C20 66.7(10)
F1 C18 C19 C20 -47.7(11)
C17 C18 C19 C20 -170.5(9)
O2B C17B C19B F3B 119(2)
C16B C17B C19B F3B -40(3)
O2B C17B C19B C20B -104.5(16)
C16B C17B C19B C20B 97.1(17)
O2B C17B C19B F13 2(2)
C16B C17B C19B F13 -156.6(18)
O2B C17B C18B F8 -145(2)
C16B C17B C18B F8 22(3)
O2B C17B C18B F3 -22(2)
C16B C17B C18B F3 145.1(19)
O2B C17B C18B C21B 94.3(18)
C16B C17B C18B C21B -98.7(18)
F3B C19B C20B F1B -178(3)
F13 C19B C20B F1B -65(4)
C17B C19B C20B F1B 51(4)
F3B C19B C20B F2B 62(4)
F13 C19B C20B F2B 175(3)
C17B C19B C20B F2B -69(3)
F3B C19B C20B C22B -50(5)
F13 C19B C20B C22B 63(3)
C17B C19B C20B C22B 178(3)
F19 C22B C20B F1B 73(7)
F4 C22B C20B F1B -56(6)
F20B C22B C20B F1B 178(4)
F19 C22B C20B F2B -168(6)
F4 C22B C20B F2B 63(6)
F20B C22B C20B F2B -63(5)
F19 C22B C20B C19B -60(7)
F4 C22B C20B C19B 171(4)
F20B C22B C20B C19B 45(5)
F8 C18B C21B F4B -173(4)
F3 C18B C21B F4B 77(4)
C17B C18B C21B F4B -42(4)
F8 C18B C21B F4AA -58(3)
F3 C18B C21B F4AA -168(2)
C17B C18B C21B F4AA 73(2)
F8 C18B C21B C23B 57(4)
F3 C18B C21B C23B -53(4)
C17B C18B C21B C23B -172(3)
F4B C21B C23B F3AA -166(6)
F4AA C21B C23B F3AA 72(7)
C18B C21B C23B F3AA -38(8)
F4B C21B C23B F5B 55(6)
F4AA C21B C23B F5B -67(4)
C18B C21B C23B F5B -177(3)
F4B C21B C23B F7B -50(6)
F4AA C21B C23B F7B -172(4)
C18B C21B C23B F7B 78(4)
F1AA C19 C20 F6AA 71.9(15)
F0AA C19 C20 F6AA -170.4(10)
C18 C19 C20 F6AA -47.2(14)
F1AA C19 C20 F5AA -54.0(15)
F0AA C19 C20 F5AA 63.7(12)
C18 C19 C20 F5AA -173.0(9)
F1AA C19 C20 F9AA -168.0(12)
F0AA C19 C20 F9AA -50.3(16)
C18 C19 C20 F9AA 73.0(17)
F1A C18A C19A F21 175.4(10)
F2A C18A C19A F21 -69.9(12)
C17A C18A C19A F21 52.2(12)
F1A C18A C19A F22 60.3(13)
F2A C18A C19A F22 175.0(10)
C17A C18A C19A F22 -62.8(13)
F1A C18A C19A C20A -62.3(13)
F2A C18A C19A C20A 52.4(13)
C17A C18A C19A C20A 174.6(11)
F21 C19A C20A F23 165(2)
F22 C19A C20A F23 -79(3)
C18A C19A C20A F23 44(3)
F21 C19A C20A F24 41(2)
F22 C19A C20A F24 155.8(18)
C18A C19A C20A F24 -81.3(18)
F21 C19A C20A F25 -61.1(17)
F22 C19A C20A F25 54.2(17)
C18A C19A C20A F25 177.1(12)
