#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:39:43 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134123.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_7134123
loop_
_publ_author_name
'Wu, Qi'
'Li, Qianxi'
'Zou, Wenkang'
'Zhang, Zheyu'
'Zhou, Yan'
'Zhao, Qihua'
_publ_section_title
;
 Two novel lanthanide metal-organic frameworks based on
 tetraphenylethylene for ultra-high proton conduction.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1842
_journal_page_last               1845
_journal_paper_doi               10.1039/d4cc06013j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C58 H29.51 Eu F4 N O11, C2 H8 N, C3 H7 N O'
_chemical_formula_sum            'C57 H0 Eu F4 N O10'
_chemical_formula_weight         1086.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-08-31 deposited with the CCDC.	2024-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.898(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.9479(14)
_cell_length_b                   9.1728(5)
_cell_length_c                   39.8370(17)
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.95
_cell_measurement_theta_min      3.89
_cell_volume                     7903.1(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            94009
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.053
_diffrn_reflns_theta_min         2.042
_exptl_absorpt_coefficient_mu    4.403
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5161
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.913
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         16042
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0620P)²+7.4126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12630
_reflns_number_total             16042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06013j2.cif
_cod_data_source_block           Eu-MOF
_cod_depositor_comments
'Adding full bibliography for 7134123--7134124.cif.'
_cod_database_code               7134123
_shelx_shelxl_version_number     2018/3
_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_max   0.667
_shelx_estimated_absorpt_t_min   0.272
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C3AA
 1.42 with sigma of 0.02
 C7AA-N2
 1.42 with sigma of 0.02
 N5-C2AA
 1.42 with sigma of 0.02
3. Rigid bond restraints
 C57, F5, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F5) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(N2)=Sof(C1AA)=Sof(C3AA)=Sof(H3AA)=Sof(C7AA)=1-FVAR(1)
 Sof(N5)=Sof(C0AA)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(C8AA)=FVAR(1)
 Fixed Sof: F3(0.5) F4(0.5) H48(0.5) H50(0.5)
6.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2AA(H2AA,H2AB)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C11(H11), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
  C36(H36), C38(H38), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47),
 C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C56(H56), C3AA(H3AA),
 C4AA(H4AA)
6.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C6AA(H6AA,H6AB,H6AC), C5AA(H5AA,
 H5AB,H5AC)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.43022(2) -1.01582(2) 0.17898(2) 0.02227(7) Uani 1 1 d . . . . .
F1 F 0.36051(16) -0.5939(3) 0.07916(8) 0.0842(12) Uani 1 1 d . . . . .
F2 F -0.29260(16) -0.0712(5) -0.24163(9) 0.0992(14) Uani 1 1 d . . . . .
F3 F -0.1593(3) -0.7011(7) -0.44728(14) 0.0677(18) Uani 0.5 1 d . . P A 1
F4 F -0.3135(3) -0.6483(12) -0.40364(19) 0.120(4) Uani 0.5 1 d . . P B 2
F5 F 0.3514(3) -1.0955(9) -0.2017(3) 0.282(4) Uani 1 1 d . U . . .
O1 O 0.49301(13) -1.1228(3) 0.24077(7) 0.0379(7) Uani 1 1 d . . . . .
O2 O 0.50130(13) -0.8220(3) -0.16685(8) 0.0397(7) Uani 1 1 d . . . . .
O3 O 0.53261(14) -1.2950(3) 0.28481(8) 0.0418(7) Uani 1 1 d . . . . .
O4 O 0.38266(15) -1.0340(3) 0.10829(8) 0.0438(8) Uani 1 1 d . . . . .
O5 O -0.36373(14) -0.0259(4) -0.20923(9) 0.0495(9) Uani 1 1 d . . . . .
O6 O 0.40538(16) -0.8141(4) 0.13165(9) 0.0620(10) Uani 1 1 d . . . . .
O7 O 0.46727(15) -1.0434(4) -0.18478(11) 0.0527(9) Uani 1 1 d . . . . .
O8 O -0.2818(2) -0.7724(5) -0.49407(10) 0.0766(13) Uani 1 1 d . . . . .
O9 O -0.31808(18) -0.0433(6) -0.14716(10) 0.0935(17) Uani 1 1 d . . . . .
O10 O -0.3465(2) -0.6691(7) -0.47887(13) 0.126(2) Uani 1 1 d . . . . .
C1 C 0.05687(16) -0.5977(4) -0.19570(10) 0.0248(8) Uani 1 1 d . . . . .
C2 C 0.00380(16) -0.5943(4) -0.23569(10) 0.0251(8) Uani 1 1 d . . . . .
C3 C 0.11720(16) -0.6407(4) -0.19233(10) 0.0259(8) Uani 1 1 d . . . . .
C4 C 0.10074(17) -0.6156(4) -0.12441(10) 0.0279(8) Uani 1 1 d . . . . .
C5 C -0.00317(18) -0.4976(4) -0.16637(11) 0.0274(8) Uani 1 1 d . . . . .
C6 C -0.09364(19) -0.6161(5) -0.31272(11) 0.0351(10) Uani 1 1 d . . . . .
C7 C 0.46051(18) -0.9160(5) -0.17632(12) 0.0334(9) Uani 1 1 d . . . . .
C8 C 0.12048(18) -0.7648(5) -0.21136(11) 0.0319(9) Uani 1 1 d . . . . .
H8 H 0.084940 -0.818971 -0.226592 0.038 Uiso 1 1 calc R . . . .
C9 C 0.05198(17) -0.5719(4) -0.16373(10) 0.0268(8) Uani 1 1 d . . . . .
C10 C 0.00987(19) -0.5376(4) -0.26644(11) 0.0298(9) Uani 1 1 d . . . . .
H10 H 0.046516 -0.492537 -0.261450 0.036 Uiso 1 1 calc R . . . .
C11 C -0.02591(17) -0.3704(4) -0.18792(11) 0.0288(9) Uani 1 1 d . . . . .
H11 H -0.007203 -0.333295 -0.201289 0.035 Uiso 1 1 calc R . . . .
C12 C 0.19166(19) -0.6991(5) -0.04930(11) 0.0371(10) Uani 1 1 d . . . . .
C13 C 0.2398(2) -0.7474(5) -0.00981(11) 0.0379(10) Uani 1 1 d . . . . .
C14 C -0.15936(18) -0.2746(5) -0.17250(11) 0.0323(9) Uani 1 1 d . . . . .
C15 C 0.22965(18) -0.7305(5) -0.18610(11) 0.0330(9) Uani 1 1 d . . . . .
C16 C -0.0391(2) -0.5489(5) -0.30450(11) 0.0344(10) Uani 1 1 d . . . . .
H16 H -0.034732 -0.510302 -0.324598 0.041 Uiso 1 1 calc R . . . .
C17 C -0.1450(2) -0.6362(5) -0.35351(12) 0.0429(11) Uani 1 1 d . . . . .
C18 C 0.5202(2) -1.2395(5) 0.25366(12) 0.0404(10) Uani 1 1 d . . . . .
C19 C 0.1747(2) -0.7910(5) -0.08108(12) 0.0398(10) Uani 1 1 d . . . . .
H19 H 0.193779 -0.881294 -0.077532 0.048 Uiso 1 1 calc R . . . .
C20 C 0.13020(19) -0.7483(5) -0.11744(11) 0.0340(9) Uani 1 1 d . . . . .
H20 H 0.119506 -0.811290 -0.138123 0.041 Uiso 1 1 calc R . . . .
C21 C -0.05171(18) -0.6619(5) -0.24451(11) 0.0324(9) Uani 1 1 d . . . . .
H21 H -0.056620 -0.701063 -0.224675 0.039 Uiso 1 1 calc R . . . .
C22 C -0.07596(18) -0.2982(5) -0.18971(11) 0.0333(9) Uani 1 1 d . . . . .
H22 H -0.090155 -0.212604 -0.203994 0.040 Uiso 1 1 calc R . . . .
C23 C -0.10542(17) -0.3525(5) -0.17032(11) 0.0305(9) Uani 1 1 d . . . . .
C24 C -0.31800(18) -0.0607(5) -0.17806(12) 0.0328(9) Uani 1 1 d . . . . .
C25 C 0.37599(19) -0.8984(6) 0.10360(11) 0.0377(10) Uani 1 1 d . . . . .
C26 C -0.26147(19) -0.1276(5) -0.17642(12) 0.0333(9) Uani 1 1 d . . . . .
C27 C 0.1170(2) -0.5245(5) -0.09246(12) 0.0368(10) Uani 1 1 d . . . . .
H27 H 0.097155 -0.435257 -0.096004 0.044 Uiso 1 1 calc R . . . .
C28 C 0.1621(2) -0.5661(5) -0.05584(11) 0.0401(11) Uani 1 1 d . . . . .
H28 H 0.172823 -0.503237 -0.035122 0.048 Uiso 1 1 calc R . . . .
C29 C 0.17627(18) -0.8082(5) -0.20779(11) 0.0331(9) Uani 1 1 d . . . . .
H29 H 0.177565 -0.892193 -0.220433 0.040 Uiso 1 1 calc R . . . .
C30 C -0.21693(19) -0.1925(5) -0.14240(12) 0.0381(10) Uani 1 1 d . . . . .
H30 H -0.220623 -0.185904 -0.120348 0.046 Uiso 1 1 calc R . . . .
C31 C 0.22566(18) -0.6026(5) -0.16833(13) 0.0419(11) Uani 1 1 d . . . . .
H31 H 0.260770 -0.545573 -0.154350 0.050 Uiso 1 1 calc R . . . .
C32 C -0.09935(19) -0.6717(5) -0.28215(12) 0.0374(10) Uani 1 1 d . . . . .
H32 H -0.136131 -0.716374 -0.287267 0.045 Uiso 1 1 calc R . . . .
C33 C 0.40128(19) -0.8724(5) -0.17800(13) 0.0402(10) Uani 1 1 d . . . . .
C34 C -0.0824(2) -0.4785(5) -0.14874(13) 0.0373(10) Uani 1 1 d . . . . .
H34 H -0.101151 -0.515770 -0.135407 0.045 Uiso 1 1 calc R . . . .
C35 C -0.2032(2) -0.2073(5) -0.20650(13) 0.0432(11) Uani 1 1 d . . . . .
H35 H -0.198884 -0.209102 -0.228366 0.052 Uiso 1 1 calc R . . . .
C36 C -0.0322(2) -0.5498(5) -0.14664(12) 0.0362(10) Uani 1 1 d . . . . .
H36 H -0.017490 -0.634092 -0.131816 0.043 Uiso 1 1 calc R . . . .
C37 C 0.3305(2) -0.8422(5) 0.06437(11) 0.0371(10) Uani 1 1 d . . . . .
C38 C 0.17058(19) -0.5598(5) -0.17120(12) 0.0364(10) Uani 1 1 d . . . . .
H38 H 0.169265 -0.475253 -0.158739 0.044 Uiso 1 1 calc R . . . .
C39 C -0.25307(19) -0.1380(5) -0.20767(12) 0.0408(11) Uani 1 1 d . . . . .
C40 C 0.2788(2) -0.6468(5) 0.01773(12) 0.0471(12) Uani 1 1 d . . . . .
H40 H 0.275153 -0.547753 0.011981 0.057 Uiso 1 1 calc R . . . .
C41 C 0.3231(2) -0.6970(5) 0.05389(12) 0.0473(12) Uani 1 1 d . . . . .
C42 C 0.28931(19) -0.7783(5) -0.18271(12) 0.0367(10) Uani 1 1 d . . . . .
C43 C -0.16750(19) -0.2663(5) -0.14042(12) 0.0395(10) Uani 1 1 d . . . . .
H43 H -0.139169 -0.311307 -0.117394 0.047 Uiso 1 1 calc R . . . .
C44 C -0.1332(2) -0.6630(5) -0.38322(12) 0.0461(12) Uani 1 1 d . . . . .
H44 H -0.092560 -0.663902 -0.378226 0.055 Uiso 1 1 calc R . . . .
C45 C -0.2423(3) -0.6884(6) -0.42958(14) 0.0600(15) Uani 1 1 d . . . . .
C46 C 0.2460(2) -0.8928(5) 0.00025(12) 0.0495(13) Uani 1 1 d . . . . .
H46 H 0.219727 -0.961090 -0.017659 0.059 Uiso 1 1 calc R . . . .
C47 C 0.2911(2) -0.9385(5) 0.03686(12) 0.0483(12) Uani 1 1 d . . . . .
H47 H 0.294645 -1.037289 0.042816 0.058 Uiso 1 1 calc R . . . .
C48 C -0.1809(3) -0.6887(5) -0.42027(13) 0.0525(13) Uani 1 1 d . . . . .
H48 H -0.171495 -0.706862 -0.439732 0.063 Uiso 0.5 1 calc R . P A 2
C49 C -0.2064(2) -0.6349(6) -0.36206(14) 0.0581(14) Uani 1 1 d . . . . .
H49 H -0.215827 -0.617581 -0.342568 0.070 Uiso 1 1 calc R . . . .
C50 C -0.2533(2) -0.6594(7) -0.39963(15) 0.0678(16) Uani 1 1 d . . . . .
H50 H -0.294067 -0.656275 -0.404892 0.081 Uiso 0.5 1 calc R . P B 1
C51 C 0.3954(2) -0.7460(7) -0.1634(2) 0.080(2) Uani 1 1 d . . . . .
H51 H 0.429896 -0.685948 -0.150978 0.096 Uiso 1 1 calc R . . . .
C52 C 0.3410(2) -0.6998(7) -0.1658(2) 0.082(2) Uani 1 1 d . . . . .
H52 H 0.340475 -0.610143 -0.155049 0.099 Uiso 1 1 calc R . . . .
C54 C -0.2944(3) -0.7133(8) -0.47082(17) 0.0756(18) Uani 1 1 d . . . . .
C56 C 0.2956(3) -0.9132(8) -0.1942(3) 0.111(3) Uani 1 1 d . U . . .
H56 H 0.262895 -0.978812 -0.203214 0.134 Uiso 1 1 calc R . . . .
C57 C 0.3502(3) -0.9544(8) -0.1925(3) 0.114(3) Uani 1 1 d . U . . .
N1 N 0.4790(2) -0.3573(5) -0.17468(15) 0.0717(14) Uani 1 1 d . . . . .
H1A H 0.493084 -0.278262 -0.180734 0.086 Uiso 1 1 calc R . . . .
H1B H 0.478404 -0.338271 -0.152963 0.086 Uiso 1 1 calc R . . . .
C53 C 0.5221(3) -0.4790(6) -0.1674(2) 0.0714(17) Uani 1 1 d . . . . .
H53A H 0.521990 -0.502702 -0.190941 0.107 Uiso 1 1 calc GR . . . .
H53B H 0.509256 -0.562585 -0.158712 0.107 Uiso 1 1 calc GR . . . .
H53C H 0.563019 -0.450985 -0.147957 0.107 Uiso 1 1 calc GR . . . .
C55 C 0.4136(3) -0.3867(8) -0.20672(19) 0.088(2) Uani 1 1 d . . . . .
H55A H 0.414131 -0.416117 -0.229688 0.133 Uiso 1 1 calc GR . . . .
H55B H 0.389344 -0.299674 -0.211957 0.133 Uiso 1 1 calc GR . . . .
H55C H 0.395871 -0.462973 -0.198865 0.133 Uiso 1 1 calc GR . . . .
O0AA O 0.38462(14) -1.2518(3) 0.17116(9) 0.0461(8) Uani 1 1 d . . . . .
N2 N 0.3483(6) -1.4544(12) 0.1865(4) 0.043(3) Uani 0.489(8) 1 d D . P . .
N5 N 0.3195(5) -1.4419(12) 0.1455(3) 0.054(3) Uani 0.511(8) 1 d D . P . .
C0AA C 0.3439(4) -1.3124(10) 0.1432(3) 0.045(3) Uani 0.511(8) 1 d . . P . .
C1AA C 0.3751(4) -1.3249(11) 0.1950(3) 0.046(3) Uani 0.489(8) 1 d . . P . .
C3AA C 0.3427(6) -1.5356(13) 0.2151(4) 0.069(4) Uani 0.489(8) 1 d D . P . .
H3AA H 0.341516 -1.568728 0.236755 0.083 Uiso 0.489(8) 1 calc R . P . .
C2AA C 0.2690(7) -1.5073(15) 0.1127(4) 0.101(6) Uani 0.511(8) 1 d D . P . .
H2AA H 0.271385 -1.523776 0.089423 0.121 Uiso 0.511(8) 1 calc R . P . .
H2AB H 0.228364 -1.508255 0.110326 0.121 Uiso 0.511(8) 1 calc R . P . .
O1AA O -0.0957(3) -0.9136(7) -0.1928(2) 0.137(2) Uani 1 1 d . . . . .
N0AA N -0.1863(4) -0.8083(8) -0.2086(3) 0.127(3) Uani 1 1 d . . . . .
C4AA C -0.1320(4) -0.8666(8) -0.1829(3) 0.111(3) Uani 1 1 d . . . . .
H4AA H -0.121347 -0.871660 -0.156950 0.133 Uiso 1 1 calc R . . . .
C6AA C -0.2242(5) -0.7429(11) -0.1941(4) 0.193(6) Uani 1 1 d . . . . .
H6AA H -0.205546 -0.760760 -0.166804 0.290 Uiso 1 1 calc GR . . . .
H6AB H -0.264822 -0.785251 -0.207243 0.290 Uiso 1 1 calc GR . . . .
H6AC H -0.227278 -0.639728 -0.198742 0.290 Uiso 1 1 calc GR . . . .
C5AA C -0.2082(6) -0.8097(18) -0.2497(5) 0.251(9) Uani 1 1 d . . . . .
H5AA H -0.184201 -0.877642 -0.255086 0.376 Uiso 1 1 calc GR . . . .
H5AB H -0.204082 -0.713961 -0.257880 0.376 Uiso 1 1 calc GR . . . .
H5AC H -0.250879 -0.838358 -0.263396 0.376 Uiso 1 1 calc GR . . . .
C7AA C 0.3228(12) -1.525(3) 0.1498(6) 0.111(9) Uani 0.489(8) 1 d D . P . .
C8AA C 0.3407(9) -1.520(2) 0.1822(6) 0.072(6) Uani 0.511(8) 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 -2.6997 10.5010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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
O1 Eu1 O2 78.00(10) . 3_635 ?
O1 Eu1 O3 82.38(10) . 2_655 ?
O1 Eu1 O4 148.53(10) . . ?
O1 Eu1 O5 79.52(10) . 3_545 ?
O1 Eu1 O6 151.56(11) . . ?
O1 Eu1 O7 83.03(11) . 3_635 ?
O1 Eu1 O9 127.70(11) . 3_545 ?
O1 Eu1 C7 78.39(10) . 3_635 ?
O1 Eu1 C24 104.46(11) . 3_545 ?
O1 Eu1 C25 168.64(11) . . ?
O1 Eu1 O0AA 77.64(11) . . ?
O2 Eu1 O5 149.73(11) 3_635 3_545 ?
O2 Eu1 O6 103.49(12) 3_635 . ?
O2 Eu1 O7 51.72(10) 3_635 3_635 ?
O2 Eu1 O9 137.56(13) 3_635 3_545 ?
O2 Eu1 C7 25.75(11) 3_635 3_635 ?
O2 Eu1 C24 154.71(11) 3_635 3_545 ?
O2 Eu1 C25 91.89(12) 3_635 . ?
O3 Eu1 O2 121.79(10) 2_655 3_635 ?
O3 Eu1 O4 124.74(10) 2_655 . ?
O3 Eu1 O5 74.48(11) 2_655 3_545 ?
O3 Eu1 O6 72.69(10) 2_655 . ?
O3 Eu1 O7 71.93(11) 2_655 3_635 ?
O3 Eu1 O9 97.02(15) 2_655 3_545 ?
O3 Eu1 C7 96.76(12) 2_655 3_635 ?
O3 Eu1 C24 83.28(11) 2_655 3_545 ?
O3 Eu1 C25 98.91(12) 2_655 . ?
O3 Eu1 O0AA 149.52(10) 2_655 . ?
O4 Eu1 O2 73.91(10) . 3_635 ?
O4 Eu1 O5 120.12(10) . 3_545 ?
O4 Eu1 O6 52.16(11) . . ?
O4 Eu1 O7 90.46(12) . 3_635 ?
O4 Eu1 O9 69.69(11) . 3_545 ?
O4 Eu1 C7 82.36(11) . 3_635 ?
O4 Eu1 C24 95.24(11) . 3_545 ?
O4 Eu1 C25 26.40(11) . . ?
O5 Eu1 C7 157.14(11) 3_545 3_635 ?
O5 Eu1 C24 25.52(10) 3_545 3_545 ?
O5 Eu1 C25 111.75(11) 3_545 . ?
O6 Eu1 O5 105.95(12) . 3_545 ?
O6 Eu1 O7 76.49(12) . 3_635 ?
O6 Eu1 C7 90.95(13) . 3_635 ?
O6 Eu1 C24 86.31(13) . 3_545 ?
O6 Eu1 C25 26.33(12) . . ?
O7 Eu1 O5 143.79(12) 3_635 3_545 ?
O7 Eu1 C7 26.01(11) 3_635 3_635 ?
O7 Eu1 C24 153.04(12) 3_635 3_545 ?
O7 Eu1 C25 86.64(12) 3_635 . ?
O9 Eu1 O5 50.89(11) 3_545 3_545 ?
O9 Eu1 O6 70.12(14) 3_545 . ?
O9 Eu1 O7 146.61(14) 3_545 3_635 ?
O9 Eu1 C7 151.93(11) 3_545 3_635 ?
O9 Eu1 C24 25.57(11) 3_545 3_545 ?
O9 Eu1 C25 63.49(12) 3_545 . ?
C7 Eu1 C24 177.11(11) 3_635 3_545 ?
C25 Eu1 C7 90.25(12) . 3_635 ?
C25 Eu1 C24 86.89(12) . 3_545 ?
O0AA Eu1 O2 76.21(10) . 3_635 ?
O0AA Eu1 O4 82.11(11) . . ?
O0AA Eu1 O5 79.39(11) . 3_545 ?
O0AA Eu1 O6 130.63(11) . . ?
O0AA Eu1 O7 127.19(10) . 3_635 ?
O0AA Eu1 O9 77.88(15) . 3_545 ?
O0AA Eu1 C7 101.44(12) . 3_635 ?
O0AA Eu1 C24 79.75(11) . 3_545 ?
O0AA Eu1 C25 105.20(12) . . ?
C18 O1 Eu1 137.1(3) . . ?
C7 O2 Eu1 93.6(2) . 3_635 ?
C18 O3 Eu1 141.9(3) . 2_645 ?
C25 O4 Eu1 93.2(2) . . ?
C24 O5 Eu1 93.3(2) . 3_545 ?
C25 O6 Eu1 91.8(3) . . ?
C7 O7 Eu1 92.3(3) . 3_635 ?
C24 O9 Eu1 94.6(3) . 3_545 ?
C2 C1 C3 115.0(3) . . ?
C9 C1 C2 123.7(3) . . ?
C9 C1 C3 121.2(3) . . ?
C10 C2 C1 121.2(3) . . ?
C21 C2 C1 120.4(3) . . ?
C21 C2 C10 118.0(3) . . ?
C8 C3 C1 119.8(3) . . ?
C38 C3 C1 122.2(4) . . ?
C38 C3 C8 118.0(3) . . ?
C20 C4 C9 121.8(3) . . ?
C20 C4 C27 117.4(3) . . ?
C27 C4 C9 120.7(3) . . ?
C11 C5 C9 120.3(3) . . ?
C11 C5 C36 118.0(3) . . ?
C36 C5 C9 121.6(3) . . ?
C16 C6 C17 121.5(4) . . ?
C16 C6 C32 118.4(4) . . ?
C32 C6 C17 120.0(4) . . ?
O2 C7 Eu1 60.6(2) . 3_635 ?
O2 C7 O7 122.1(4) . . ?
O2 C7 C33 117.9(4) . . ?
O7 C7 Eu1 61.6(2) . 3_635 ?
O7 C7 C33 120.0(4) . . ?
C33 C7 Eu1 175.1(3) . 3_635 ?
C3 C8 H8 119.7 . . ?
C29 C8 C3 120.5(4) . . ?
C29 C8 H8 119.7 . . ?
C1 C9 C4 122.2(3) . . ?
C1 C9 C5 121.6(3) . . ?
C4 C9 C5 116.2(3) . . ?
C2 C10 H10 119.9 . . ?
C16 C10 C2 120.1(4) . . ?
C16 C10 H10 119.9 . . ?
C5 C11 H11 119.6 . . ?
C22 C11 C5 120.9(4) . . ?
C22 C11 H11 119.6 . . ?
C19 C12 C13 119.7(4) . . ?
C28 C12 C13 122.3(4) . . ?
C28 C12 C19 118.0(3) . . ?
C40 C13 C12 120.8(4) . . ?
C46 C13 C12 120.6(4) . . ?
C46 C13 C40 118.6(4) . . ?
C35 C14 C23 121.3(3) . . ?
C35 C14 C43 117.7(4) . . ?
C43 C14 C23 120.9(4) . . ?
C29 C15 C31 117.6(4) . . ?
C29 C15 C42 121.1(4) . . ?
C31 C15 C42 121.3(4) . . ?
C6 C16 C10 121.1(4) . . ?
C6 C16 H16 119.4 . . ?
C10 C16 H16 119.4 . . ?
C44 C17 C6 121.4(4) . . ?
C44 C17 C49 118.2(4) . . ?
C49 C17 C6 120.4(4) . . ?
O3 C18 O1 126.1(4) . . ?
C12 C19 H19 119.9 . . ?
C20 C19 C12 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C4 C20 H20 118.8 . . ?
C19 C20 C4 122.4(4) . . ?
C19 C20 H20 118.8 . . ?
C2 C21 H21 119.5 . . ?
C32 C21 C2 120.9(4) . . ?
C32 C21 H21 119.5 . . ?
C11 C22 H22 119.6 . . ?
C11 C22 C23 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C14 120.4(4) . . ?
C34 C23 C14 121.4(4) . . ?
C34 C23 C22 118.2(4) . . ?
O5 C24 Eu1 61.2(2) . 3_545 ?
O5 C24 O9 120.3(4) . . ?
O5 C24 C26 121.5(4) . . ?
O9 C24 Eu1 59.8(2) . 3_545 ?
O9 C24 C26 118.2(4) . . ?
C26 C24 Eu1 170.0(3) . 3_545 ?
O4 C25 Eu1 60.4(2) . . ?
O4 C25 C37 118.2(4) . . ?
O6 C25 Eu1 61.9(2) . . ?
O6 C25 O4 120.2(4) . . ?
O6 C25 C37 121.5(4) . . ?
C37 C25 Eu1 163.2(3) . . ?
C30 C26 C24 119.5(4) . . ?
C39 C26 C24 123.6(4) . . ?
C39 C26 C30 116.7(4) . . ?
C4 C27 H27 119.7 . . ?
C28 C27 C4 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C12 C28 H28 119.3 . . ?
C27 C28 C12 121.4(4) . . ?
C27 C28 H28 119.3 . . ?
C8 C29 H29 119.1 . . ?
C15 C29 C8 121.7(4) . . ?
C15 C29 H29 119.1 . . ?
C26 C30 H30 119.1 . . ?
C43 C30 C26 121.8(4) . . ?
C43 C30 H30 119.1 . . ?
C15 C31 H31 119.4 . . ?
C38 C31 C15 121.1(4) . . ?
C38 C31 H31 119.4 . . ?
C6 C32 H32 119.3 . . ?
C21 C32 C6 121.4(4) . . ?
C21 C32 H32 119.3 . . ?
C51 C33 C7 122.1(4) . . ?
C51 C33 C57 112.8(5) . . ?
C57 C33 C7 125.1(5) . . ?
C23 C34 H34 119.4 . . ?
C36 C34 C23 121.2(4) . . ?
C36 C34 H34 119.4 . . ?
C14 C35 H35 120.1 . . ?
C39 C35 C14 119.8(4) . . ?
C39 C35 H35 120.1 . . ?
C5 C36 H36 119.5 . . ?
C34 C36 C5 121.0(4) . . ?
C34 C36 H36 119.5 . . ?
C41 C37 C25 124.5(4) . . ?
C47 C37 C25 118.9(4) . . ?
C47 C37 C41 116.5(4) . . ?
C3 C38 H38 119.5 . . ?
C31 C38 C3 121.0(4) . . ?
C31 C38 H38 119.5 . . ?
F2 C39 C26 120.7(4) . . ?
F2 C39 C35 115.9(4) . . ?
C26 C39 C35 123.2(4) . . ?
C13 C40 H40 120.6 . . ?
C41 C40 C13 118.7(4) . . ?
C41 C40 H40 120.6 . . ?
F1 C41 C37 120.6(4) . . ?
F1 C41 C40 115.9(4) . . ?
C37 C41 C40 123.5(4) . . ?
C52 C42 C15 123.9(4) . . ?
C52 C42 C56 114.8(5) . . ?
C56 C42 C15 121.1(4) . . ?
C14 C43 H43 119.6 . . ?
C30 C43 C14 120.7(4) . . ?
C30 C43 H43 119.6 . . ?
C17 C44 H44 119.7 . . ?
C17 C44 C48 120.7(5) . . ?
C48 C44 H44 119.7 . . ?
C48 C45 C54 121.7(5) . . ?
C50 C45 C48 116.1(4) . . ?
C50 C45 C54 122.1(6) . . ?
C13 C46 H46 119.6 . . ?
C13 C46 C47 120.8(4) . . ?
C47 C46 H46 119.6 . . ?
C37 C47 C46 121.9(4) . . ?
C37 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C44 C48 F3 111.8(5) . . ?
C44 C48 C45 122.4(5) . . ?
C44 C48 H48 118.8 . . ?
C45 C48 F3 125.5(5) . . ?
C45 C48 H48 118.8 . . ?
C17 C49 H49 120.1 . . ?
C50 C49 C17 119.8(5) . . ?
C50 C49 H49 120.1 . . ?
C45 C50 F4 124.6(5) . . ?
C45 C50 C49 122.8(5) . . ?
C45 C50 H50 118.6 . . ?
C49 C50 F4 112.6(6) . . ?
C49 C50 H50 118.6 . . ?
C33 C51 H51 118.2 . . ?
C33 C51 C52 123.7(5) . . ?
C52 C51 H51 118.2 . . ?
C42 C52 C51 122.7(5) . . ?
C42 C52 H52 118.6 . . ?
C51 C52 H52 118.7 . . ?
O8 C54 C45 118.3(6) . . ?
O10 C54 O8 124.9(6) . . ?
O10 C54 C45 116.8(6) . . ?
C42 C56 H56 119.7 . . ?
C42 C56 C57 120.7(6) . . ?
C57 C56 H56 119.7 . . ?
F5 C57 C56 113.8(7) . . ?
C33 C57 F5 120.7(5) . . ?
C33 C57 C56 124.8(6) . . ?
H1A N1 H1B 107.7 . . ?
C53 N1 H1A 108.8 . . ?
C53 N1 H1B 108.8 . . ?
C53 N1 C55 113.9(5) . . ?
C55 N1 H1A 108.8 . . ?
C55 N1 H1B 108.8 . . ?
N1 C53 H53A 109.5 . . ?
N1 C53 H53B 109.5 . . ?
N1 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N1 C55 H55A 109.5 . . ?
N1 C55 H55B 109.5 . . ?
N1 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C0AA O0AA Eu1 131.6(5) . . ?
C0AA O0AA C1AA 93.5(7) . . ?
C1AA O0AA Eu1 129.1(5) . . ?
N5 N2 C7AA 31.7(10) . . ?
C1AA N2 N5 96.9(10) . . ?
C1AA N2 C3AA 120.5(11) . . ?
C1AA N2 C7AA 125.4(13) . . ?
C3AA N2 N5 139.8(11) . . ?
C3AA N2 C7AA 114.1(15) . . ?
C8AA N2 N5 81(3) . . ?
C8AA N2 C1AA 167(3) . . ?
C8AA N2 C3AA 65(3) . . ?
C8AA N2 C7AA 50(2) . . ?
N2 N5 C8AA 24.9(7) . . ?
C0AA N5 N2 99.3(10) . . ?
C0AA N5 C2AA 121.9(11) . . ?
C0AA N5 C8AA 122.8(12) . . ?
C2AA N5 N2 137.0(12) . . ?
C2AA N5 C8AA 115.2(13) . . ?
C7AA N5 N2 74.5(16) . . ?
C7AA N5 C0AA 150(3) . . ?
C7AA N5 C2AA 75(2) . . ?
C7AA N5 C8AA 50.1(16) . . ?
O0AA C0AA N5 122.6(9) . . ?
O0AA C0AA C1AA 44.7(5) . . ?
N5 C0AA C1AA 79.6(7) . . ?
O0AA C1AA N2 122.8(9) . . ?
O0AA C1AA C0AA 41.7(4) . . ?
O0AA C1AA C8AA 120.8(9) . . ?
N2 C1AA C0AA 83.8(8) . . ?
N2 C1AA C8AA 4.1(11) . . ?
C0AA C1AA C8AA 82.9(8) . . ?
N2 C3AA H3AA 167.0 . . ?
C8AA C3AA N2 26.1(7) . . ?
C8AA C3AA H3AA 167.0 . . ?
N5 C2AA H2AA 119.8 . . ?
N5 C2AA H2AB 119.8 . . ?
N5 C2AA C7AA 31.8(8) . . ?
H2AA C2AA H2AB 117.7 . . ?
C7AA C2AA H2AA 119.8 . . ?
C7AA C2AA H2AB 119.8 . . ?
C4AA N0AA C6AA 118.0(11) . . ?
C4AA N0AA C5AA 122.2(9) . . ?
C5AA N0AA C6AA 119.8(10) . . ?
O1AA C4AA N0AA 121.2(10) . . ?
O1AA C4AA H4AA 119.4 . . ?
N0AA C4AA H4AA 119.4 . . ?
N0AA C6AA H6AA 109.5 . . ?
N0AA C6AA H6AB 109.5 . . ?
N0AA C6AA H6AC 109.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
N0AA C5AA H5AA 109.5 . . ?
N0AA C5AA H5AB 109.5 . . ?
N0AA C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
N5 C7AA N2 73.8(16) . . ?
N5 C7AA C2AA 74(3) . . ?
N5 C7AA C8AA 98(2) . . ?
C2AA C7AA N2 136(2) . . ?
C8AA C7AA N2 25.1(9) . . ?
C8AA C7AA C2AA 144(3) . . ?
N2 C8AA N5 74(2) . . ?
N2 C8AA C1AA 9(2) . . ?
N2 C8AA C3AA 89(3) . . ?
N2 C8AA C7AA 104(3) . . ?
N5 C8AA C1AA 72.9(9) . . ?
C3AA C8AA N5 151(2) . . ?
C3AA C8AA C1AA 92.9(13) . . ?
C7AA C8AA N5 31.7(13) . . ?
C7AA C8AA C1AA 102.2(16) . . ?
C7AA C8AA C3AA 160(2) . . ?
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 2.373(3) . ?
Eu1 O2 2.488(3) 3_635 ?
Eu1 O3 2.389(3) 2_655 ?
Eu1 O4 2.456(3) . ?
Eu1 O5 2.518(3) 3_545 ?
Eu1 O6 2.490(3) . ?
Eu1 O7 2.510(3) 3_635 ?
Eu1 O9 2.489(3) 3_545 ?
Eu1 C7 2.850(4) 3_635 ?
Eu1 C24 2.869(4) 3_545 ?
Eu1 C25 2.821(4) . ?
Eu1 O0AA 2.392(3) . ?
F1 C41 1.358(5) . ?
F2 C39 1.360(5) . ?
F3 C48 1.428(8) . ?
F4 C50 1.433(9) . ?
F5 C57 1.349(9) . ?
O1 C18 1.234(5) . ?
O2 C7 1.241(5) . ?
O3 C18 1.230(5) . ?
O4 C25 1.256(5) . ?
O5 C24 1.238(5) . ?
O6 C25 1.252(5) . ?
O7 C7 1.251(5) . ?
O8 C54 1.241(8) . ?
O9 C24 1.242(5) . ?
O10 C54 1.241(8) . ?
C1 C2 1.480(5) . ?
C1 C3 1.496(5) . ?
C1 C9 1.359(5) . ?
C2 C10 1.407(5) . ?
C2 C21 1.393(5) . ?
C3 C8 1.393(5) . ?
C3 C38 1.384(5) . ?
C4 C9 1.482(5) . ?
C4 C20 1.377(5) . ?
C4 C27 1.403(5) . ?
C5 C9 1.491(5) . ?
C5 C11 1.391(5) . ?
C5 C36 1.393(6) . ?
C6 C16 1.377(6) . ?
C6 C17 1.497(5) . ?
C6 C32 1.392(6) . ?
C7 C33 1.500(6) . ?
C8 H8 0.9300 . ?
C8 C29 1.385(5) . ?
C10 H10 0.9300 . ?
C10 C16 1.398(5) . ?
C11 H11 0.9300 . ?
C11 C22 1.383(5) . ?
C12 C13 1.493(5) . ?
C12 C19 1.400(6) . ?
C12 C28 1.382(6) . ?
C13 C40 1.392(6) . ?
C13 C46 1.379(6) . ?
C14 C23 1.488(5) . ?
C14 C35 1.391(6) . ?
C14 C43 1.393(5) . ?
C15 C29 1.371(6) . ?
C15 C31 1.399(6) . ?
C15 C42 1.492(5) . ?
C16 H16 0.9300 . ?
C17 C44 1.378(6) . ?
C17 C49 1.394(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C32 1.375(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.397(5) . ?
C23 C34 1.383(6) . ?
C24 C26 1.509(5) . ?
C25 C37 1.493(5) . ?
C26 C30 1.387(6) . ?
C26 C39 1.365(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C43 1.374(5) . ?
C31 H31 0.9300 . ?
C31 C38 1.378(6) . ?
C32 H32 0.9300 . ?
C33 C51 1.337(7) . ?
C33 C57 1.338(8) . ?
C34 H34 0.9300 . ?
C34 C36 1.378(6) . ?
C35 H35 0.9300 . ?
C35 C39 1.376(6) . ?
C36 H36 0.9300 . ?
C37 C41 1.380(6) . ?
C37 C47 1.368(6) . ?
C38 H38 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.386(6) . ?
C42 C52 1.330(7) . ?
C42 C56 1.355(8) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C48 1.378(6) . ?
C45 C48 1.385(8) . ?
C45 C50 1.378(8) . ?
C45 C54 1.521(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.390(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.384(6) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.379(7) . ?
C52 H52 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.382(8) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C53 1.475(7) . ?
N1 C55 1.512(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
O0AA C0AA 1.206(10) . ?
O0AA C1AA 1.276(10) . ?
N2 N5 1.425(16) . ?
N2 C1AA 1.322(14) . ?
N2 C3AA 1.423(13) . ?
N2 C7AA 1.429(16) . ?
N2 C8AA 0.626(16) . ?
N5 C0AA 1.359(14) . ?
N5 C2AA 1.419(14) . ?
N5 C7AA 0.78(2) . ?
N5 C8AA 1.47(2) . ?
C0AA C1AA 1.809(14) . ?
C1AA C8AA 1.937(19) . ?
C3AA H3AA 0.9300 . ?
C3AA C8AA 1.29(2) . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C2AA C7AA 1.43(3) . ?
O1AA C4AA 1.232(9) . ?
N0AA C4AA 1.337(11) . ?
N0AA C6AA 1.462(12) . ?
N0AA C5AA 1.443(15) . ?
C4AA H4AA 0.9300 . ?
C6AA H6AA 0.9600 . ?
C6AA H6AB 0.9600 . ?
C6AA H6AC 0.9600 . ?
C5AA H5AA 0.9600 . ?
C5AA H5AB 0.9600 . ?
C5AA H5AC 0.9600 . ?
C7AA C8AA 1.14(3) . ?
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 C18 O3 -153.1(3) . . . . ?
Eu1 O2 C7 O7 4.5(4) 3_635 . . . ?
Eu1 O2 C7 C33 -174.6(3) 3_635 . . . ?
Eu1 O3 C18 O1 169.7(3) 2_645 . . . ?
Eu1 O4 C25 O6 16.7(4) . . . . ?
Eu1 O4 C25 C37 -160.8(3) . . . . ?
Eu1 O5 C24 O9 -9.9(5) 3_545 . . . ?
Eu1 O5 C24 C26 168.9(4) 3_545 . . . ?
Eu1 O6 C25 O4 -16.4(4) . . . . ?
Eu1 O6 C25 C37 161.0(4) . . . . ?
Eu1 O7 C7 O2 -4.5(4) 3_635 . . . ?
Eu1 O7 C7 C33 174.7(3) 3_635 . . . ?
Eu1 O9 C24 O5 10.0(5) 3_545 . . . ?
Eu1 O9 C24 C26 -168.8(3) 3_545 . . . ?
Eu1 C25 C37 C41 106.7(11) . . . . ?
Eu1 C25 C37 C47 -70.5(13) . . . . ?
Eu1 O0AA C0AA N5 -172.3(7) . . . . ?
Eu1 O0AA C0AA C1AA -154.3(7) . . . . ?
Eu1 O0AA C1AA N2 178.9(8) . . . . ?
Eu1 O0AA C1AA C0AA 155.3(7) . . . . ?
Eu1 O0AA C1AA C8AA -176.9(8) . . . . ?
O2 C7 C33 C51 -11.8(7) . . . . ?
O2 C7 C33 C57 170.6(7) . . . . ?
O4 C25 C37 C41 -172.7(5) . . . . ?
O4 C25 C37 C47 10.1(6) . . . . ?
O5 C24 C26 C30 -166.6(4) . . . . ?
O5 C24 C26 C39 8.5(7) . . . . ?
O6 C25 C37 C41 9.9(7) . . . . ?
O6 C25 C37 C47 -167.3(5) . . . . ?
O7 C7 C33 C51 169.0(5) . . . . ?
O7 C7 C33 C57 -8.6(9) . . . . ?
O9 C24 C26 C30 12.2(7) . . . . ?
O9 C24 C26 C39 -172.7(5) . . . . ?
C1 C2 C10 C16 173.6(4) . . . . ?
C1 C2 C21 C32 -173.7(4) . . . . ?
C1 C3 C8 C29 -178.4(4) . . . . ?
C1 C3 C38 C31 179.5(4) . . . . ?
C2 C1 C3 C8 -49.1(5) . . . . ?
C2 C1 C3 C38 129.9(4) . . . . ?
C2 C1 C9 C4 162.3(4) . . . . ?
C2 C1 C9 C5 -17.6(6) . . . . ?
C2 C10 C16 C6 -0.5(6) . . . . ?
C2 C21 C32 C6 0.8(6) . . . . ?
C3 C1 C2 C10 -41.2(5) . . . . ?
C3 C1 C2 C21 131.7(4) . . . . ?
C3 C1 C9 C4 -14.0(6) . . . . ?
C3 C1 C9 C5 166.1(4) . . . . ?
C3 C8 C29 C15 -1.0(6) . . . . ?
C4 C27 C28 C12 -1.4(7) . . . . ?
C5 C11 C22 C23 -0.8(6) . . . . ?
C6 C17 C44 C48 176.6(4) . . . . ?
C6 C17 C49 C50 -177.4(5) . . . . ?
C7 C33 C51 C52 177.4(6) . . . . ?
C7 C33 C57 F5 10.4(14) . . . . ?
C7 C33 C57 C56 -179.7(8) . . . . ?
C8 C3 C38 C31 -1.5(6) . . . . ?
C9 C1 C2 C10 142.3(4) . . . . ?
C9 C1 C2 C21 -44.8(6) . . . . ?
C9 C1 C3 C8 127.5(4) . . . . ?
C9 C1 C3 C38 -53.5(6) . . . . ?
C9 C4 C20 C19 -179.0(4) . . . . ?
C9 C4 C27 C28 179.5(4) . . . . ?
C9 C5 C11 C22 -178.2(4) . . . . ?
C9 C5 C36 C34 178.7(4) . . . . ?
C10 C2 C21 C32 -0.6(6) . . . . ?
C11 C5 C9 C1 -47.5(6) . . . . ?
C11 C5 C9 C4 132.6(4) . . . . ?
C11 C5 C36 C34 0.7(6) . . . . ?
C11 C22 C23 C14 -179.8(4) . . . . ?
C11 C22 C23 C34 1.2(6) . . . . ?
C12 C13 C40 C41 -179.4(5) . . . . ?
C12 C13 C46 C47 179.4(5) . . . . ?
C12 C19 C20 C4 0.3(7) . . . . ?
C13 C12 C19 C20 179.4(4) . . . . ?
C13 C12 C28 C27 -178.8(4) . . . . ?
C13 C40 C41 F1 178.6(5) . . . . ?
C13 C40 C41 C37 -0.6(8) . . . . ?
C13 C46 C47 C37 0.7(8) . . . . ?
C14 C23 C34 C36 -179.6(4) . . . . ?
C14 C35 C39 F2 178.0(5) . . . . ?
C14 C35 C39 C26 1.8(8) . . . . ?
C15 C31 C38 C3 -1.1(7) . . . . ?
C15 C42 C52 C51 -179.2(6) . . . . ?
C15 C42 C56 C57 177.1(8) . . . . ?
C16 C6 C17 C44 34.8(7) . . . . ?
C16 C6 C17 C49 -148.3(5) . . . . ?
C16 C6 C32 C21 -0.8(6) . . . . ?
C17 C6 C16 C10 -176.5(4) . . . . ?
C17 C6 C32 C21 176.5(4) . . . . ?
C17 C44 C48 F3 174.8(5) . . . . ?
C17 C44 C48 C45 0.2(8) . . . . ?
C17 C49 C50 F4 -177.6(7) . . . . ?
C17 C49 C50 C45 1.2(9) . . . . ?
C19 C12 C13 C40 148.4(5) . . . . ?
C19 C12 C13 C46 -32.3(7) . . . . ?
C19 C12 C28 C27 0.3(7) . . . . ?
C20 C4 C9 C1 -42.0(6) . . . . ?
C20 C4 C9 C5 138.0(4) . . . . ?
C20 C4 C27 C28 1.8(7) . . . . ?
C21 C2 C10 C16 0.5(6) . . . . ?
C22 C23 C34 C36 -0.7(7) . . . . ?
C23 C14 C35 C39 179.0(4) . . . . ?
C23 C14 C43 C30 179.1(4) . . . . ?
C23 C34 C36 C5 -0.3(7) . . . . ?
C24 C26 C30 C43 174.1(4) . . . . ?
C24 C26 C39 F2 8.2(7) . . . . ?
C24 C26 C39 C35 -175.8(4) . . . . ?
C25 C37 C41 F1 3.5(8) . . . . ?
C25 C37 C41 C40 -177.3(5) . . . . ?
C25 C37 C47 C46 177.4(5) . . . . ?
C26 C30 C43 C14 2.1(7) . . . . ?
C27 C4 C9 C1 140.5(4) . . . . ?
C27 C4 C9 C5 -39.6(5) . . . . ?
C27 C4 C20 C19 -1.4(6) . . . . ?
C28 C12 C13 C40 -32.4(7) . . . . ?
C28 C12 C13 C46 146.9(5) . . . . ?
C28 C12 C19 C20 0.2(7) . . . . ?
C29 C15 C31 C38 2.7(7) . . . . ?
C29 C15 C42 C52 172.3(5) . . . . ?
C29 C15 C42 C56 -13.4(8) . . . . ?
C30 C26 C39 F2 -176.5(5) . . . . ?
C30 C26 C39 C35 -0.6(7) . . . . ?
C31 C15 C29 C8 -1.6(6) . . . . ?
C31 C15 C42 C52 -5.7(7) . . . . ?
C31 C15 C42 C56 168.6(6) . . . . ?
C32 C6 C16 C10 0.6(6) . . . . ?
C32 C6 C17 C44 -142.4(5) . . . . ?
C32 C6 C17 C49 34.6(7) . . . . ?
C33 C51 C52 C42 0.5(12) . . . . ?
C35 C14 C23 C22 37.5(6) . . . . ?
C35 C14 C23 C34 -143.5(5) . . . . ?
C35 C14 C43 C30 -0.8(7) . . . . ?
C36 C5 C9 C1 134.6(4) . . . . ?
C36 C5 C9 C4 -45.4(5) . . . . ?
C36 C5 C11 C22 -0.2(6) . . . . ?
C38 C3 C8 C29 2.5(6) . . . . ?
C39 C26 C30 C43 -1.4(7) . . . . ?
C40 C13 C46 C47 -1.3(8) . . . . ?
C41 C37 C47 C46 0.0(8) . . . . ?
C42 C15 C29 C8 -179.7(4) . . . . ?
C42 C15 C31 C38 -179.3(4) . . . . ?
C42 C56 C57 F5 174.5(9) . . . . ?
C42 C56 C57 C33 4.0(16) . . . . ?
C43 C14 C23 C22 -142.4(4) . . . . ?
C43 C14 C23 C34 36.6(6) . . . . ?
C43 C14 C35 C39 -1.1(7) . . . . ?
C44 C17 C49 C50 -0.4(8) . . . . ?
C46 C13 C40 C41 1.2(7) . . . . ?
C47 C37 C41 F1 -179.2(5) . . . . ?
C47 C37 C41 C40 0.0(8) . . . . ?
C48 C45 C50 F4 177.3(7) . . . . ?
C48 C45 C50 C49 -1.3(9) . . . . ?
C48 C45 C54 O8 19.3(9) . . . . ?
C48 C45 C54 O10 -159.0(7) . . . . ?
C49 C17 C44 C48 -0.3(7) . . . . ?
C50 C45 C48 F3 -173.2(6) . . . . ?
C50 C45 C48 C44 0.6(8) . . . . ?
C50 C45 C54 O8 -162.9(6) . . . . ?
C50 C45 C54 O10 18.8(10) . . . . ?
C51 C33 C57 F5 -167.3(9) . . . . ?
C51 C33 C57 C56 2.6(13) . . . . ?
C52 C42 C56 C57 -8.1(12) . . . . ?
C54 C45 C48 F3 4.7(9) . . . . ?
C54 C45 C48 C44 178.5(5) . . . . ?
C54 C45 C50 F4 -0.6(11) . . . . ?
C54 C45 C50 C49 -179.2(6) . . . . ?
C56 C42 C52 C51 6.1(10) . . . . ?
C57 C33 C51 C52 -4.8(11) . . . . ?
O0AA C0AA C1AA N2 -160.2(10) . . . . ?
O0AA C0AA C1AA C8AA -156.2(9) . . . . ?
N2 N5 C0AA O0AA 8.6(13) . . . . ?
N2 N5 C0AA C1AA -4.1(8) . . . . ?
N2 N5 C2AA C7AA -45(2) . . . . ?
N2 N5 C7AA C2AA 149.8(13) . . . . ?
N2 N5 C7AA C8AA 6.1(19) . . . . ?
N2 N5 C8AA C1AA -9(2) . . . . ?
N2 N5 C8AA C3AA 54(3) . . . . ?
N2 N5 C8AA C7AA -166(4) . . . . ?
N2 C3AA C8AA N5 -51(3) . . . . ?
N2 C3AA C8AA C1AA 8(2) . . . . ?
N2 C3AA C8AA C7AA -131(10) . . . . ?
N2 C7AA C8AA N5 14(4) . . . . ?
N2 C7AA C8AA C1AA -9(2) . . . . ?
N2 C7AA C8AA C3AA 129(10) . . . . ?
N5 N2 C1AA O0AA -19.7(13) . . . . ?
N5 N2 C1AA C0AA -4.2(8) . . . . ?
N5 N2 C1AA C8AA -82(14) . . . . ?
N5 N2 C3AA C8AA 37(2) . . . . ?
N5 N2 C7AA C2AA -44(2) . . . . ?
N5 N2 C7AA C8AA -166(5) . . . . ?
N5 N2 C8AA C1AA 83(14) . . . . ?
N5 N2 C8AA C3AA -156.9(12) . . . . ?
N5 N2 C8AA C7AA 8(3) . . . . ?
N5 C0AA C1AA O0AA 164.7(9) . . . . ?
N5 C0AA C1AA N2 4.4(9) . . . . ?
N5 C0AA C1AA C8AA 8.5(9) . . . . ?
N5 C2AA C7AA N2 44(2) . . . . ?
N5 C2AA C7AA C8AA 81(4) . . . . ?
N5 C7AA C8AA N2 -14(4) . . . . ?
N5 C7AA C8AA C1AA -23(3) . . . . ?
N5 C7AA C8AA C3AA 115(7) . . . . ?
C0AA O0AA C1AA N2 23.6(12) . . . . ?
C0AA O0AA C1AA C8AA 27.8(11) . . . . ?
C0AA N5 C2AA C7AA 153(3) . . . . ?
C0AA N5 C7AA N2 81(4) . . . . ?
C0AA N5 C7AA C2AA -129(4) . . . . ?
C0AA N5 C7AA C8AA 88(5) . . . . ?
C0AA N5 C8AA N2 22(3) . . . . ?
C0AA N5 C8AA C1AA 12.7(14) . . . . ?
C0AA N5 C8AA C3AA 76(4) . . . . ?
C0AA N5 C8AA C7AA -144(3) . . . . ?
C1AA O0AA C0AA N5 -18.0(11) . . . . ?
C1AA N2 N5 C0AA 5.6(11) . . . . ?
C1AA N2 N5 C2AA -158.6(16) . . . . ?
C1AA N2 N5 C7AA 156(2) . . . . ?
C1AA N2 N5 C8AA 167(3) . . . . ?
C1AA N2 C3AA C8AA -167(4) . . . . ?
C1AA N2 C7AA N5 -30(3) . . . . ?
C1AA N2 C7AA C2AA -74(3) . . . . ?
C1AA N2 C7AA C8AA 165(4) . . . . ?
C1AA N2 C8AA N5 -83(14) . . . . ?
C1AA N2 C8AA C3AA 120(14) . . . . ?
C1AA N2 C8AA C7AA -76(15) . . . . ?
C3AA N2 N5 C0AA 164.9(16) . . . . ?
C3AA N2 N5 C2AA 1(3) . . . . ?
C3AA N2 N5 C7AA -45(3) . . . . ?
C3AA N2 N5 C8AA -34(2) . . . . ?
C3AA N2 C1AA O0AA 175.7(10) . . . . ?
C3AA N2 C1AA C0AA -168.8(12) . . . . ?
C3AA N2 C1AA C8AA 114(15) . . . . ?
C3AA N2 C7AA N5 150(2) . . . . ?
C3AA N2 C7AA C2AA 106(3) . . . . ?
C3AA N2 C7AA C8AA -15(3) . . . . ?
C3AA N2 C8AA N5 156.9(12) . . . . ?
C3AA N2 C8AA C1AA -120(14) . . . . ?
C3AA N2 C8AA C7AA 164(3) . . . . ?
C2AA N5 C0AA O0AA 176.0(12) . . . . ?
C2AA N5 C0AA C1AA 163.2(13) . . . . ?
C2AA N5 C7AA N2 -149.8(13) . . . . ?
C2AA N5 C7AA C8AA -144(2) . . . . ?
C2AA N5 C8AA N2 -155(3) . . . . ?
C2AA N5 C8AA C1AA -164.0(12) . . . . ?
C2AA N5 C8AA C3AA -101(4) . . . . ?
C2AA N5 C8AA C7AA 39(3) . . . . ?
C2AA C7AA C8AA N2 -87(5) . . . . ?
C2AA C7AA C8AA N5 -73(5) . . . . ?
C2AA C7AA C8AA C1AA -96(4) . . . . ?
C2AA C7AA C8AA C3AA 42(11) . . . . ?
C6AA N0AA C4AA O1AA -174.5(8) . . . . ?
C5AA N0AA C4AA O1AA 6.1(14) . . . . ?
C7AA N2 N5 C0AA -150(3) . . . . ?
C7AA N2 N5 C2AA 45(2) . . . . ?
C7AA N2 N5 C8AA 11(4) . . . . ?
C7AA N2 C1AA O0AA -5(2) . . . . ?
C7AA N2 C1AA C0AA 11.0(19) . . . . ?
C7AA N2 C1AA C8AA -67(14) . . . . ?
C7AA N2 C3AA C8AA 13(3) . . . . ?
C7AA N2 C8AA N5 -8(3) . . . . ?
C7AA N2 C8AA C1AA 76(15) . . . . ?
C7AA N2 C8AA C3AA -164(3) . . . . ?
C7AA N5 C0AA O0AA -66(5) . . . . ?
C7AA N5 C0AA C1AA -79(4) . . . . ?
C7AA N5 C8AA N2 166(4) . . . . ?
C7AA N5 C8AA C1AA 157(3) . . . . ?
C7AA N5 C8AA C3AA -140(4) . . . . ?
C8AA N2 N5 C0AA -162(3) . . . . ?
C8AA N2 N5 C2AA 34(4) . . . . ?
C8AA N2 N5 C7AA -11(4) . . . . ?
C8AA N2 C1AA O0AA 62(15) . . . . ?
C8AA N2 C1AA C0AA 78(14) . . . . ?
C8AA N2 C7AA N5 166(5) . . . . ?
C8AA N2 C7AA C2AA 122(4) . . . . ?
C8AA N5 C0AA O0AA -0.5(19) . . . . ?
C8AA N5 C0AA C1AA -13.3(14) . . . . ?
C8AA N5 C2AA C7AA -30(2) . . . . ?
C8AA N5 C7AA N2 -6.1(19) . . . . ?
C8AA N5 C7AA C2AA 144(2) . . . . ?
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 0.000 -0.016 0.000 684 211 ' '
2 0.500 -0.018 0.000 697 193 ' '
3 0.500 -0.022 0.500 697 193 ' '
4 1.000 -0.025 0.500 684 211 ' '
