#------------------------------------------------------------------------------
#$Date: 2021-01-26 01:51:46 +0200 (Tue, 26 Jan 2021) $
#$Revision: 261202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135549.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_4135549
loop_
_publ_author_name
'Lv, Xiu-Liang'
'Feng, Liang'
'Xie, Lin-Hua'
'He, Tao'
'Wu, Wei'
'Wang, Kun-Yu'
'Si, Guangrui'
'Wang, Bin'
'Li, Jian-Rong'
'Zhou, Hong-Cai'
_publ_section_title
;
 Linker Desymmetrization: Access to a Series of Rare-Earth
 Tetracarboxylate Frameworks with Eight-Connected Hexanuclear Nodes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11546
_journal_year                    2021
_chemical_formula_sum            'C84 H42 Eu6 N2 O35'
_chemical_formula_weight         2550.95
_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-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 92.438(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2622(13)
_cell_length_b                   34.585(2)
_cell_length_c                   25.8759(15)
_cell_measurement_reflns_used    82752
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      50.432
_cell_measurement_theta_min      2.441
_cell_volume                     19010.7(19)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2347
_diffrn_reflns_av_unetI/netI     0.1300
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            82752
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        50.432
_diffrn_reflns_theta_max         50.432
_diffrn_reflns_theta_min         2.441
_exptl_absorpt_coefficient_mu    14.278
_exptl_crystal_density_diffrn    0.891
_exptl_crystal_description       block
_exptl_crystal_F_000             4872
_refine_diff_density_max         0.645
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9961
_refine_ls_number_restraints     552
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1971
_refine_ls_R_factor_gt           0.0813
_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)+(0.1550P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4168
_reflns_number_total             9961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11546_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        19011(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4135549
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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
C1 C 0.8577(9) 0.5235(6) 0.1963(8) 0.094(5) Uani 1 1 d . U . . .
C2 C 0.8898(9) 0.5168(6) 0.2429(7) 0.092(5) Uani 1 1 d . U . . .
H2 H 0.925390 0.500200 0.245025 0.110 Uiso 1 1 calc R U . . .
C3 C 0.8687(10) 0.5347(6) 0.2858(7) 0.086(5) Uani 1 1 d . U . . .
C4 C 0.8133(9) 0.5564(6) 0.2845(7) 0.094(6) Uani 1 1 d . U . . .
H4 H 0.798281 0.567199 0.315356 0.113 Uiso 1 1 calc R U . . .
C5 C 0.7815(9) 0.5618(6) 0.2394(7) 0.089(5) Uani 1 1 d . U . . .
C6 C 0.8018(9) 0.5478(6) 0.1929(8) 0.099(6) Uani 1 1 d . U . . .
H6 H 0.780680 0.553669 0.160782 0.118 Uiso 1 1 calc R U . . .
C7 C 0.8812(11) 0.5093(8) 0.1445(9) 0.103(6) Uani 1 1 d . U . . .
C8 C 0.9019(11) 0.5304(7) 0.3363(9) 0.098(5) Uani 1 1 d . U . . .
C11 C 0.7183(11) 0.6217(8) 0.2545(9) 0.122(6) Uani 1 1 d . U . . .
C12 C 0.7631(11) 0.6457(8) 0.2816(9) 0.132(7) Uani 1 1 d . U . . .
H12 H 0.805651 0.637793 0.287360 0.158 Uiso 1 1 calc R U . . .
C13 C 0.7421(13) 0.6808(8) 0.2990(10) 0.153(8) Uani 1 1 d . U . . .
H13 H 0.769270 0.696387 0.320365 0.183 Uiso 1 1 calc R U . . .
C14 C 0.6807(14) 0.6940(9) 0.2856(12) 0.165(8) Uani 1 1 d . U . . .
C15 C 0.6396(13) 0.6724(9) 0.2547(11) 0.162(9) Uani 1 1 d . U . . .
H15 H 0.599314 0.682128 0.244087 0.195 Uiso 1 1 calc R U . . .
C16 C 0.6581(11) 0.6376(8) 0.2405(9) 0.130(7) Uani 1 1 d . U . . .
C21 C 0.6691(10) 0.5730(8) 0.2098(9) 0.116(6) Uani 1 1 d . U . . .
C22 C 0.6275(11) 0.6051(8) 0.2124(9) 0.128(7) Uani 1 1 d . U . . .
C23 C 0.5654(11) 0.6008(9) 0.1912(10) 0.155(8) Uani 1 1 d . U . . .
H23 H 0.535472 0.621089 0.193205 0.186 Uiso 1 1 calc R U . . .
C24 C 0.5503(12) 0.5670(10) 0.1679(12) 0.157(8) Uani 1 1 d . U . . .
C25 C 0.5917(12) 0.5347(9) 0.1642(11) 0.161(9) Uani 1 1 d . U . . .
H25 H 0.578789 0.511474 0.147125 0.194 Uiso 1 1 calc R U . . .
C26 C 0.6537(11) 0.5389(8) 0.1874(10) 0.140(8) Uani 1 1 d . U . . .
H26 H 0.683229 0.518327 0.186957 0.167 Uiso 1 1 calc R U . . .
C31 C 0.6608(14) 0.7338(9) 0.3027(12) 0.174(9) Uani 1 1 d . U . . .
C32 C 0.6769(15) 0.7444(10) 0.3529(12) 0.203(11) Uani 1 1 d . U . . .
H32 H 0.701886 0.727933 0.374792 0.243 Uiso 1 1 calc R U . . .
C33 C 0.6552(16) 0.7804(10) 0.3708(13) 0.208(10) Uani 1 1 d . U . . .
C34 C 0.6189(16) 0.8038(10) 0.3391(12) 0.185(9) Uani 1 1 d . U . . .
C35 C 0.6003(15) 0.7914(9) 0.2901(11) 0.187(10) Uani 1 1 d . U . . .
H35 H 0.572615 0.806538 0.268638 0.224 Uiso 1 1 calc R U . . .
C36 C 0.6219(14) 0.7577(9) 0.2735(11) 0.177(10) Uani 1 1 d . U . . .
H36 H 0.609729 0.749786 0.239397 0.213 Uiso 1 1 calc R U . . .
C37 C 0.6742(17) 0.7878(10) 0.4263(12) 0.230(12) Uani 1 1 d . U . . .
H37 H 0.700949 0.770962 0.446248 0.276 Uiso 1 1 calc R U . . .
C38 C 0.6467(17) 0.8247(10) 0.4474(12) 0.227(11) Uani 1 1 d . U . . .
H38 H 0.653634 0.832223 0.482455 0.272 Uiso 1 1 calc R U . . .
C39 C 0.6072(16) 0.8490(10) 0.4093(12) 0.188(9) Uani 1 1 d . U . . .
C40 C 0.5922(14) 0.8394(8) 0.3574(10) 0.170(9) Uani 1 1 d . U . . .
H40 H 0.566081 0.855409 0.335705 0.204 Uiso 1 1 calc R U . . .
C41 C 0.5851(14) 0.8842(9) 0.4374(12) 0.157(8) Uani 1 1 d . U . . .
C51 C 0.4835(12) 0.5640(11) 0.1455(12) 0.178(9) Uani 1 1 d . U . . .
C52 C 0.4354(13) 0.5878(11) 0.1614(13) 0.213(11) Uani 1 1 d . U . . .
H52 H 0.443976 0.607860 0.185755 0.256 Uiso 1 1 calc R U . . .
C53 C 0.3754(13) 0.5818(12) 0.1417(13) 0.217(11) Uani 1 1 d . U . . .
H53 H 0.343482 0.596549 0.157192 0.261 Uiso 1 1 calc R U . . .
C54 C 0.3558(13) 0.5584(12) 0.1040(12) 0.189(9) Uani 1 1 d . U . . .
C55 C 0.4094(14) 0.5348(12) 0.0830(13) 0.200(9) Uani 1 1 d . U . . .
C56 C 0.4743(13) 0.5377(10) 0.1020(12) 0.199(10) Uani 1 1 d . U . . .
H56 H 0.507706 0.523772 0.087421 0.239 Uiso 1 1 calc R U . . .
C57 C 0.2954(11) 0.5565(10) 0.0847(10) 0.179(9) Uani 1 1 d . U . . .
H57 H 0.263537 0.572639 0.097743 0.215 Uiso 1 1 calc R U . . .
C58 C 0.2813(12) 0.5294(10) 0.0440(10) 0.163(8) Uani 1 1 d . U . . .
C59 C 0.3336(12) 0.5033(11) 0.0221(11) 0.192(10) Uani 1 1 d . U . . .
H59 H 0.323286 0.484414 -0.003529 0.231 Uiso 1 1 calc R U . . .
C60 C 0.3970(12) 0.5081(11) 0.0408(12) 0.200(10) Uani 1 1 d . U . . .
H60 H 0.430305 0.494132 0.026062 0.240 Uiso 1 1 calc R U . . .
C61 C 0.2136(13) 0.5255(11) 0.0223(11) 0.131(8) Uani 1 1 d . U . . .
N1 N 0.7264(8) 0.5843(6) 0.2348(6) 0.109(5) Uani 1 1 d . U . . .
O3 O 0.9248(6) 0.4830(4) 0.1489(4) 0.096(4) Uani 1 1 d . U . . .
O4 O 0.8573(6) 0.5225(5) 0.1043(5) 0.113(5) Uani 1 1 d . U . . .
O5 O 0.9394(6) 0.4986(4) 0.3406(5) 0.098(4) Uani 1 1 d . U . . .
O6 O 0.8971(7) 0.5537(5) 0.3719(5) 0.111(5) Uani 1 1 d . U . . .
O7 O 0.5950(7) 0.8914(4) 0.4841(6) 0.129(5) Uani 1 1 d . U . . .
O8 O 0.5508(7) 0.9066(4) 0.4020(6) 0.117(5) Uani 1 1 d . U . . .
O9 O 0.1787(7) 0.5516(5) 0.0374(6) 0.115(5) Uani 1 1 d . U . . .
O10 O 0.2021(6) 0.4920(6) -0.0013(5) 0.121(5) Uani 1 1 d . U . . .
O11 O 0.9837(5) 0.4689(3) 0.5740(4) 0.068(3) Uani 1 1 d . U . . .
O12 O 1.0218(5) 0.5641(3) 0.5137(4) 0.072(3) Uani 1 1 d . U . . .
O13 O 1.0841(5) 0.5080(3) 0.5516(4) 0.069(3) Uani 1 1 d . U . . .
O14 O 1.0767(5) 0.4730(3) 0.4654(4) 0.075(2) Uani 1 1 d . U . . .
O15 O 0.9091(8) 0.4216(5) 0.3854(6) 0.141(5) Uani 1 1 d . U . . .
O16 O 1.1031(8) 0.6002(4) 0.4327(6) 0.146(6) Uani 1 1 d . U . . .
O17 O 1.1539(7) 0.5821(5) 0.5399(6) 0.142(5) Uani 1 1 d . U . . .
O18 O 1.0215(9) 0.3862(4) 0.5793(5) 0.144(6) Uani 1 1 d . U . . .
O19 O 0.9890(12) 0.4249(7) 0.3148(8) 0.158(7) Uani 0.75 1 d . U P . .
O20 O 1.140(2) 0.3811(11) 0.5804(12) 0.192(11) Uani 0.5 1 d . U P . .
O21 O 1.207(4) 0.587(2) 0.440(3) 0.207(16) Uani 0.25 1 d . U P . .
Eu1 Eu 0.99575(5) 0.46411(4) 0.40354(4) 0.0825(5) Uani 1 1 d . U . . .
Eu2 Eu 1.10966(6) 0.53767(4) 0.47597(5) 0.0918(5) Uani 1 1 d . U . . .
Eu3 Eu 1.07101(6) 0.43987(4) 0.54109(5) 0.0925(5) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 '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
C2 C1 C6 121.4(18) . . ?
C2 C1 C7 123(2) . . ?
C6 C1 C7 115.3(19) . . ?
C3 C2 C1 118(2) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 122.0(19) . . ?
C2 C3 C8 121(2) . . ?
C4 C3 C8 116.8(19) . . ?
C5 C4 C3 119.5(19) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 123(2) . . ?
C4 C5 N1 122.6(19) . . ?
C6 C5 N1 114.3(18) . . ?
C5 C6 C1 115.8(19) . . ?
C5 C6 H6 122.1 . . ?
C1 C6 H6 122.1 . . ?
O4 C7 O3 127(2) . . ?
O4 C7 C1 119(2) . . ?
O3 C7 C1 114(2) . . ?
O6 C8 O5 122(2) . . ?
O6 C8 C3 123(2) . . ?
O5 C8 C3 114(2) . . ?
N1 C11 C12 129(2) . . ?
N1 C11 C16 113(2) . . ?
C12 C11 C16 118(2) . . ?
C13 C12 C11 117(2) . . ?
C13 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C12 C13 C14 121(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 122(3) . . ?
C15 C14 C31 119(3) . . ?
C13 C14 C31 119(3) . . ?
C16 C15 C14 118(3) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C15 C16 C11 124(3) . . ?
C15 C16 C22 134(2) . . ?
C11 C16 C22 102(2) . . ?
C26 C21 N1 129(2) . . ?
C26 C21 C22 124(2) . . ?
N1 C21 C22 107(2) . . ?
C23 C22 C21 118(2) . . ?
C23 C22 C16 131(2) . . ?
C21 C22 C16 111(2) . . ?
C24 C23 C22 118(3) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C23 C24 C25 125(3) . . ?
C23 C24 C51 116(3) . . ?
C25 C24 C51 119(3) . . ?
C24 C25 C26 117(3) . . ?
C24 C25 H25 121.7 . . ?
C26 C25 H25 121.7 . . ?
C21 C26 C25 118(3) . . ?
C21 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C36 C31 C32 118(3) . . ?
C36 C31 C14 124(3) . . ?
C32 C31 C14 117(3) . . ?
C31 C32 C33 118(3) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C34 C33 C32 120(3) . . ?
C34 C33 C37 127(3) . . ?
C32 C33 C37 113(3) . . ?
C33 C34 C35 120(3) . . ?
C33 C34 C40 122(3) . . ?
C35 C34 C40 118(3) . . ?
C36 C35 C34 119(3) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C31 124(3) . . ?
C35 C36 H36 118.0 . . ?
C31 C36 H36 118.0 . . ?
C33 C37 C38 113(3) . . ?
C33 C37 H37 123.4 . . ?
C38 C37 H37 123.4 . . ?
C37 C38 C39 116(3) . . ?
C37 C38 H38 121.9 . . ?
C39 C38 H38 121.9 . . ?
C40 C39 C41 126(3) . . ?
C40 C39 C38 126(3) . . ?
C41 C39 C38 108(3) . . ?
C39 C40 C34 116(3) . . ?
C39 C40 H40 122.1 . . ?
C34 C40 H40 122.1 . . ?
O7 C41 O8 127(3) . . ?
O7 C41 C39 126(3) . . ?
O8 C41 C39 107(2) . . ?
C52 C51 C56 122(3) . . ?
C52 C51 C24 122(3) . . ?
C56 C51 C24 116(3) . . ?
C53 C52 C51 119(3) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C54 C53 C52 129(3) . . ?
C54 C53 H53 115.6 . . ?
C52 C53 H53 115.6 . . ?
C53 C54 C57 124(3) . . ?
C53 C54 C55 112(3) . . ?
C57 C54 C55 124(3) . . ?
C60 C55 C56 116(3) . . ?
C60 C55 C54 120(3) . . ?
C56 C55 C54 124(3) . . ?
C55 C56 C51 114(3) . . ?
C55 C56 H56 123.2 . . ?
C51 C56 H56 123.2 . . ?
C54 C57 C58 118(3) . . ?
C54 C57 H57 121.1 . . ?
C58 C57 H57 121.1 . . ?
C57 C58 C61 119(3) . . ?
C57 C58 C59 121(2) . . ?
C61 C58 C59 119(3) . . ?
C60 C59 C58 119(3) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
C59 C60 C55 118(3) . . ?
C59 C60 H60 121.0 . . ?
C55 C60 H60 121.0 . . ?
O9 C61 O10 133(3) . . ?
O9 C61 C58 113(3) . . ?
O10 C61 C58 113(3) . . ?
C11 N1 C5 126.5(18) . . ?
C11 N1 C21 107.8(19) . . ?
C5 N1 C21 126(2) . . ?
C7 O3 Eu1 133.3(14) . 2_755 ?
C7 O4 Eu2 136.5(15) . 2_755 ?
C8 O5 Eu1 139.3(13) . . ?
C8 O6 Eu3 138.9(16) . 5_766 ?
C41 O7 Eu3 137.3(18) . 3_455 ?
C41 O8 Eu1 136.3(16) . 3_455 ?
C61 O9 Eu3 135.4(19) . 6_465 ?
C61 O10 Eu2 130.9(17) . 6_465 ?
Eu3 O11 Eu2 115.6(4) . 5_766 ?
Eu3 O11 Eu1 111.5(4) . 5_766 ?
Eu2 O11 Eu1 111.5(4) 5_766 5_766 ?
Eu2 O12 Eu3 112.8(4) . 5_766 ?
Eu2 O12 Eu1 111.9(4) . 5_766 ?
Eu3 O12 Eu1 110.6(4) 5_766 5_766 ?
Eu2 O13 Eu1 116.6(5) . 5_766 ?
Eu2 O13 Eu3 112.0(4) . . ?
Eu1 O13 Eu3 112.7(4) 5_766 . ?
Eu3 O14 Eu1 117.5(5) . . ?
Eu3 O14 Eu2 113.8(4) . . ?
Eu1 O14 Eu2 114.5(5) . . ?
O3 Eu1 O13 138.6(5) 2_755 5_766 ?
O3 Eu1 O8 81.3(5) 2_755 3_545 ?
O13 Eu1 O8 138.8(5) 5_766 3_545 ?
O3 Eu1 O5 79.1(4) 2_755 . ?
O13 Eu1 O5 76.6(4) 5_766 . ?
O8 Eu1 O5 132.8(5) 3_545 . ?
O3 Eu1 O14 80.0(4) 2_755 . ?
O13 Eu1 O14 97.9(3) 5_766 . ?
O8 Eu1 O14 76.4(5) 3_545 . ?
O5 Eu1 O14 139.9(5) . . ?
O3 Eu1 O15 129.6(5) 2_755 . ?
O13 Eu1 O15 77.2(5) 5_766 . ?
O8 Eu1 O15 81.5(6) 3_545 . ?
O5 Eu1 O15 78.9(5) . . ?
O14 Eu1 O15 139.5(5) . . ?
O3 Eu1 O12 141.8(4) 2_755 5_766 ?
O13 Eu1 O12 64.8(4) 5_766 5_766 ?
O8 Eu1 O12 76.3(5) 3_545 5_766 ?
O5 Eu1 O12 138.1(4) . 5_766 ?
O14 Eu1 O12 64.9(4) . 5_766 ?
O15 Eu1 O12 77.2(4) . 5_766 ?
O3 Eu1 O11 75.0(4) 2_755 5_766 ?
O13 Eu1 O11 67.0(4) 5_766 5_766 ?
O8 Eu1 O11 137.9(5) 3_545 5_766 ?
O5 Eu1 O11 76.1(4) . 5_766 ?
O14 Eu1 O11 65.6(4) . 5_766 ?
O15 Eu1 O11 139.9(5) . 5_766 ?
O12 Eu1 O11 101.9(3) 5_766 5_766 ?
O3 Eu1 O19 69.6(7) 2_755 . ?
O13 Eu1 O19 129.2(6) 5_766 . ?
O8 Eu1 O19 63.6(6) 3_545 . ?
O5 Eu1 O19 69.4(6) . . ?
O14 Eu1 O19 132.3(6) . . ?
O15 Eu1 O19 60.3(7) . . ?
O12 Eu1 O19 124.0(6) 5_766 . ?
O11 Eu1 O19 134.1(6) 5_766 . ?
O3 Eu1 Eu3 105.2(4) 2_755 5_766 ?
O13 Eu1 Eu3 34.3(3) 5_766 5_766 ?
O8 Eu1 Eu3 158.6(4) 3_545 5_766 ?
O5 Eu1 Eu3 68.6(3) . 5_766 ?
O14 Eu1 Eu3 84.5(3) . 5_766 ?
O15 Eu1 Eu3 107.8(4) . 5_766 ?
O12 Eu1 Eu3 86.8(3) 5_766 5_766 ?
O11 Eu1 Eu3 33.3(3) 5_766 5_766 ?
O19 Eu1 Eu3 137.8(5) . 5_766 ?
O3 Eu1 Eu2 158.6(4) 2_755 5_766 ?
O13 Eu1 Eu2 31.6(3) 5_766 5_766 ?
O8 Eu1 Eu2 107.9(4) 3_545 5_766 ?
O5 Eu1 Eu2 105.8(3) . 5_766 ?
O14 Eu1 Eu2 83.4(3) . 5_766 ?
O15 Eu1 Eu2 71.6(4) . 5_766 ?
O12 Eu1 Eu2 33.5(3) 5_766 5_766 ?
O11 Eu1 Eu2 85.8(2) 5_766 5_766 ?
O19 Eu1 Eu2 131.8(6) . 5_766 ?
Eu3 Eu1 Eu2 59.50(3) 5_766 5_766 ?
O3 Eu1 Eu3 108.2(3) 2_755 . ?
O13 Eu1 Eu3 85.0(2) 5_766 . ?
O8 Eu1 Eu3 69.2(4) 3_545 . ?
O5 Eu1 Eu3 158.0(3) . . ?
O14 Eu1 Eu3 30.9(3) . . ?
O15 Eu1 Eu3 109.1(4) . . ?
O12 Eu1 Eu3 34.6(2) 5_766 . ?
O11 Eu1 Eu3 85.6(2) 5_766 . ?
O19 Eu1 Eu3 132.6(5) . . ?
Eu3 Eu1 Eu3 89.40(4) 5_766 . ?
Eu2 Eu1 Eu3 60.04(3) 5_766 . ?
O10 Eu2 O4 80.5(5) 6_666 2_755 ?
O10 Eu2 O13 79.1(5) 6_666 . ?
O4 Eu2 O13 140.0(5) 2_755 . ?
O10 Eu2 O12 140.2(4) 6_666 . ?
O4 Eu2 O12 139.0(4) 2_755 . ?
O13 Eu2 O12 66.1(4) . . ?
O10 Eu2 O11 143.6(5) 6_666 5_766 ?
O4 Eu2 O11 76.2(4) 2_755 5_766 ?
O13 Eu2 O11 101.6(4) . 5_766 ?
O12 Eu2 O11 65.9(4) . 5_766 ?
O10 Eu2 O14 81.4(5) 6_666 . ?
O4 Eu2 O14 77.1(5) 2_755 . ?
O13 Eu2 O14 66.1(4) . . ?
O12 Eu2 O14 100.4(4) . . ?
O11 Eu2 O14 66.4(4) 5_766 . ?
O10 Eu2 O17 78.6(6) 6_666 . ?
O4 Eu2 O17 130.0(5) 2_755 . ?
O13 Eu2 O17 78.5(5) . . ?
O12 Eu2 O17 76.1(5) . . ?
O11 Eu2 O17 137.6(5) 5_766 . ?
O14 Eu2 O17 142.0(5) . . ?
O10 Eu2 O16 123.5(6) 6_666 . ?
O4 Eu2 O16 78.5(5) 2_755 . ?
O13 Eu2 O16 141.0(5) . . ?
O12 Eu2 O16 79.3(5) . . ?
O11 Eu2 O16 78.6(5) 5_766 . ?
O14 Eu2 O16 141.1(5) . . ?
O17 Eu2 O16 76.3(5) . . ?
O10 Eu2 O21 74(2) 6_666 . ?
O4 Eu2 O21 65.7(17) 2_755 . ?
O13 Eu2 O21 138(2) . . ?
O12 Eu2 O21 120.3(17) . . ?
O11 Eu2 O21 119(2) 5_766 . ?
O14 Eu2 O21 138.0(16) . . ?
O17 Eu2 O21 65.0(17) . . ?
O16 Eu2 O21 50(2) . . ?
O10 Eu2 Eu3 72.0(4) 6_666 . ?
O4 Eu2 Eu3 105.9(4) 2_755 . ?
O13 Eu2 Eu3 34.8(3) . . ?
O12 Eu2 Eu3 88.3(3) . . ?
O11 Eu2 Eu3 87.9(3) 5_766 . ?
O14 Eu2 Eu3 32.5(3) . . ?
O17 Eu2 Eu3 109.9(4) . . ?
O16 Eu2 Eu3 164.5(4) . . ?
O21 Eu2 Eu3 145.9(19) . . ?
O10 Eu2 Eu1 107.7(4) 6_666 5_766 ?
O4 Eu2 Eu1 158.4(4) 2_755 5_766 ?
O13 Eu2 Eu1 31.8(3) . 5_766 ?
O12 Eu2 Eu1 34.6(3) . 5_766 ?
O11 Eu2 Eu1 86.4(2) 5_766 5_766 ?
O14 Eu2 Eu1 84.3(3) . 5_766 ?
O17 Eu2 Eu1 71.6(4) . 5_766 ?
O16 Eu2 Eu1 110.9(4) . 5_766 ?
O21 Eu2 Eu1 135.4(16) . 5_766 ?
Eu3 Eu2 Eu1 60.13(3) . 5_766 ?
O10 Eu2 Eu3 161.8(4) 6_666 5_766 ?
O4 Eu2 Eu3 106.3(3) 2_755 5_766 ?
O13 Eu2 Eu3 85.3(2) . 5_766 ?
O12 Eu2 Eu3 34.0(2) . 5_766 ?
O11 Eu2 Eu3 32.0(2) 5_766 5_766 ?
O14 Eu2 Eu3 83.7(3) . 5_766 ?
O17 Eu2 Eu3 107.5(4) . 5_766 ?
O16 Eu2 Eu3 74.7(4) . 5_766 ?
O21 Eu2 Eu3 124(2) . 5_766 ?
Eu3 Eu2 Eu3 89.83(4) . 5_766 ?
Eu1 Eu2 Eu3 60.15(3) 5_766 5_766 ?
O14 Eu3 O7 78.1(5) . 3_545 ?
O14 Eu3 O11 99.8(4) . . ?
O7 Eu3 O11 139.2(5) 3_545 . ?
O14 Eu3 O9 79.1(5) . 6_666 ?
O7 Eu3 O9 79.6(6) 3_545 6_666 ?
O11 Eu3 O9 140.6(5) . 6_666 ?
O14 Eu3 O6 139.4(5) . 5_766 ?
O7 Eu3 O6 128.5(5) 3_545 5_766 ?
O11 Eu3 O6 78.9(4) . 5_766 ?
O9 Eu3 O6 77.4(5) 6_666 5_766 ?
O14 Eu3 O18 142.5(4) . . ?
O7 Eu3 O18 79.2(6) 3_545 . ?
O11 Eu3 O18 78.9(5) . . ?
O9 Eu3 O18 125.1(6) 6_666 . ?
O6 Eu3 O18 77.7(5) 5_766 . ?
O14 Eu3 O12 65.8(4) . 5_766 ?
O7 Eu3 O12 77.2(5) 3_545 5_766 ?
O11 Eu3 O12 65.5(4) . 5_766 ?
O9 Eu3 O12 141.0(5) 6_666 5_766 ?
O6 Eu3 O12 141.1(5) 5_766 5_766 ?
O18 Eu3 O12 80.3(5) . 5_766 ?
O14 Eu3 O13 65.9(4) . . ?
O7 Eu3 O13 139.8(5) 3_545 . ?
O11 Eu3 O13 67.6(4) . . ?
O9 Eu3 O13 76.6(5) 6_666 . ?
O6 Eu3 O13 76.7(5) 5_766 . ?
O18 Eu3 O13 141.0(4) . . ?
O12 Eu3 O13 102.3(4) 5_766 . ?
O14 Eu3 O20 131.2(9) . . ?
O7 Eu3 O20 63.8(8) 3_545 . ?
O11 Eu3 O20 128.9(9) . . ?
O9 Eu3 O20 65.5(11) 6_666 . ?
O6 Eu3 O20 64.8(8) 5_766 . ?
O18 Eu3 O20 59.7(11) . . ?
O12 Eu3 O20 127.5(10) 5_766 . ?
O13 Eu3 O20 130.2(10) . . ?
O14 Eu3 Eu2 33.7(3) . . ?
O7 Eu3 Eu2 107.4(4) 3_545 . ?
O11 Eu3 Eu2 88.2(3) . . ?
O9 Eu3 Eu2 69.1(4) 6_666 . ?
O6 Eu3 Eu2 106.2(4) 5_766 . ?
O18 Eu3 Eu2 165.7(4) . . ?
O12 Eu3 Eu2 88.7(3) 5_766 . ?
O13 Eu3 Eu2 33.2(2) . . ?
O20 Eu3 Eu2 134.6(10) . . ?
O14 Eu3 Eu1 85.5(3) . 5_766 ?
O7 Eu3 Eu1 161.2(4) 3_545 5_766 ?
O11 Eu3 Eu1 35.2(3) . 5_766 ?
O9 Eu3 Eu1 106.4(4) 6_666 5_766 ?
O6 Eu3 Eu1 70.2(4) 5_766 5_766 ?
O18 Eu3 Eu1 109.7(4) . 5_766 ?
O12 Eu3 Eu1 87.8(3) 5_766 5_766 ?
O13 Eu3 Eu1 33.0(2) . 5_766 ?
O20 Eu3 Eu1 135.0(7) . 5_766 ?
Eu2 Eu3 Eu1 60.37(3) . 5_766 ?
O14 Eu3 Eu2 83.7(3) . 5_766 ?
O7 Eu3 Eu2 108.3(4) 3_545 5_766 ?
O11 Eu3 Eu2 32.4(2) . 5_766 ?
O9 Eu3 Eu2 159.2(4) 6_666 5_766 ?
O6 Eu3 Eu2 109.4(4) 5_766 5_766 ?
O18 Eu3 Eu2 75.6(4) . 5_766 ?
O12 Eu3 Eu2 33.2(3) 5_766 5_766 ?
O13 Eu3 Eu2 85.8(2) . 5_766 ?
O20 Eu3 Eu2 135.3(10) . 5_766 ?
Eu2 Eu3 Eu2 90.17(4) . 5_766 ?
Eu1 Eu3 Eu2 60.27(3) 5_766 5_766 ?
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
C1 C2 1.38(2) . ?
C1 C6 1.46(3) . ?
C1 C7 1.53(3) . ?
C2 C3 1.36(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.40(2) . ?
C3 C8 1.47(3) . ?
C4 C5 1.34(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.38(2) . ?
C5 N1 1.41(2) . ?
C6 H6 0.9500 . ?
C7 O4 1.23(2) . ?
C7 O3 1.30(3) . ?
C8 O6 1.23(2) . ?
C8 O5 1.36(2) . ?
C11 N1 1.40(3) . ?
C11 C12 1.43(3) . ?
C11 C16 1.43(3) . ?
C12 C13 1.38(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.41(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(3) . ?
C14 C31 1.51(3) . ?
C15 C16 1.32(3) . ?
C15 H15 0.9500 . ?
C16 C22 1.47(3) . ?
C21 C26 1.35(3) . ?
C21 N1 1.41(2) . ?
C21 C22 1.42(3) . ?
C22 C23 1.42(3) . ?
C23 C24 1.35(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.43(4) . ?
C24 C51 1.52(3) . ?
C25 C26 1.43(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.37(3) . ?
C31 C32 1.38(3) . ?
C32 C33 1.41(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.37(4) . ?
C33 C37 1.49(4) . ?
C34 C35 1.38(3) . ?
C34 C40 1.44(3) . ?
C35 C36 1.33(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.52(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.52(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.41(3) . ?
C39 C41 1.51(3) . ?
C40 H40 0.9500 . ?
C41 O7 1.24(3) . ?
C41 O8 1.38(3) . ?
C51 C52 1.39(4) . ?
C51 C56 1.45(4) . ?
C52 C53 1.37(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.32(4) . ?
C53 H53 0.9500 . ?
C54 C57 1.36(3) . ?
C54 C55 1.52(4) . ?
C55 C60 1.45(4) . ?
C55 C56 1.45(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.43(4) . ?
C57 H57 0.9500 . ?
C58 C61 1.53(3) . ?
C58 C59 1.56(4) . ?
C59 C60 1.42(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 O9 1.24(3) . ?
C61 O10 1.33(3) . ?
O3 Eu1 2.306(13) 2_755 ?
O4 Eu2 2.282(14) 2_755 ?
O5 Eu1 2.313(13) . ?
O6 Eu3 2.334(13) 5_766 ?
O7 Eu3 2.305(15) 3_455 ?
O8 Eu1 2.310(15) 3_455 ?
O9 Eu3 2.314(15) 6_465 ?
O10 Eu2 2.273(16) 6_465 ?
O11 Eu3 2.305(11) . ?
O11 Eu2 2.334(10) 5_766 ?
O11 Eu1 2.422(10) 5_766 ?
O12 Eu2 2.331(11) . ?
O12 Eu3 2.383(10) 5_766 ?
O12 Eu1 2.397(11) 5_766 ?
O13 Eu2 2.295(10) . ?
O13 Eu1 2.307(10) 5_766 ?
O13 Eu3 2.387(12) . ?
O14 Eu3 2.277(11) . ?
O14 Eu1 2.319(10) . ?
O14 Eu2 2.357(12) . ?
O15 Eu1 2.388(14) . ?
O16 Eu2 2.438(15) . ?
O17 Eu2 2.420(15) . ?
O18 Eu3 2.370(15) . ?
O19 Eu1 2.665(19) . ?
O20 Eu3 2.68(3) . ?
O21 Eu2 2.87(6) . ?
Eu1 Eu3 3.9074(18) 5_766 ?
Eu1 Eu2 3.9168(17) 5_766 ?
Eu1 Eu3 3.9303(17) . ?
Eu2 Eu3 3.8823(19) . ?
Eu2 Eu3 3.9257(18) 5_766 ?
