#------------------------------------------------------------------------------
#$Date: 2023-08-09 01:49:54 +0300 (Wed, 09 Aug 2023) $
#$Revision: 285586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713663.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_7713663
loop_
_publ_author_name
'Wydra, Karol Piotr'
'Kinzhybalo, Vasyl'
'Lisowski, Jerzy'
_publ_section_title
;
 Solid State Structures and Solution Behaviour of Tetranuclear
 Lanthanide(III) Carbonate-Bridged Coordination Compounds of Chiral 3+3
 Amine Macrocycle
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01948A
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'[Eu4, (C45 H64 N6 O3)2, (C O3)2, (N O3)2, (H2 O)4]0.5, [Eu4, (C45 H63 N6 O3)2, (C O3)2, (N O3)2, (H2 O)4]0.5, (N O3), 6.1(C H4 O), 7.7(H2 O)'
_chemical_formula_sum            'C98.1 H174.8 Eu4 N15 O38.8'
_chemical_formula_weight         2793.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-28 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.93(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.085(3)
_cell_length_b                   16.869(2)
_cell_length_c                   19.367(2)
_cell_measurement_reflns_used    35663
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.8060
_cell_measurement_theta_min      2.3660
_cell_volume                     6368.8(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55479
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         75.741
_diffrn_reflns_theta_min         2.350
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.550
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             2862
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Flack x determined using 5464 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         12922
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0326
_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)+(0.0776P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                12310
_reflns_number_total             12922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01948a2.cif
_cod_data_source_block           wydr11eua
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C98.10 H174.80 Eu4 N15 O38.80'
_cod_database_code               7713663
_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_min   0.276
_shelx_estimated_absorpt_t_max   0.536
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Eu1 Eu 0.60905(2) 0.36911(2) 0.73600(2) 0.02115(9) Uani 1 1 d . . . . .
Eu2 Eu 0.44773(2) 0.36530(2) 0.57997(2) 0.01838(9) Uani 1 1 d . . . . .
O1 O 0.5665(2) 0.4219(2) 0.82464(19) 0.0275(8) Uani 1 1 d . . . . .
O2 O 0.52009(19) 0.2888(2) 0.6755(2) 0.0235(7) Uani 1 1 d . . . . .
O3 O 0.51396(19) 0.4447(2) 0.6725(2) 0.0220(7) Uani 1 1 d . . . . .
N1 N 0.6686(2) 0.2384(3) 0.7094(2) 0.0255(9) Uani 1 1 d . . . . .
H1 H 0.707782 0.257816 0.690518 0.031 Uiso 1 1 calc R U . . .
N2 N 0.3668(2) 0.2784(3) 0.6440(2) 0.0265(9) Uani 1 1 d . . . . .
H2 H 0.348106 0.235707 0.608808 0.032 Uiso 1 1 calc R U . . .
N3 N 0.3568(2) 0.4429(3) 0.6276(2) 0.0250(9) Uani 1 1 d . . . . .
H3 H 0.346315 0.492461 0.598713 0.030 Uiso 1 1 calc R U . . .
N4 N 0.6556(2) 0.5263(3) 0.7279(2) 0.0259(9) Uani 1 1 d . . . . .
H4 H 0.695212 0.515527 0.706351 0.031 Uiso 1 1 calc R U . . .
N5 N 0.5986(3) 0.5768(3) 0.8495(3) 0.0326(10) Uani 1 1 d . . . . .
H5A H 0.576758 0.544909 0.813202 0.039 Uiso 0.5 1 calc R U P . .
H5B H 0.587175 0.627616 0.835986 0.039 Uiso 1 1 calc R U . . .
N9 N 0.6332(2) 0.2651(3) 0.8400(2) 0.0276(9) Uani 1 1 d . . . . .
H9N H 0.672799 0.287190 0.876462 0.033 Uiso 1 1 calc R U . . .
C1 C 0.5741(3) 0.2648(3) 0.8751(3) 0.0310(11) Uani 1 1 d . . . . .
H1A H 0.530311 0.267087 0.838386 0.037 Uiso 1 1 calc R U . . .
H1B H 0.574735 0.215273 0.902599 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5766(3) 0.4119(3) 0.8949(3) 0.0263(10) Uani 1 1 d . . . . .
C3 C 0.5820(3) 0.4773(3) 0.9412(3) 0.0293(11) Uani 1 1 d . . . . .
C4 C 0.5927(3) 0.4646(4) 1.0141(3) 0.0326(12) Uani 1 1 d . . . . .
H4A H 0.597753 0.509254 1.044895 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5963(3) 0.3897(4) 1.0434(3) 0.0351(13) Uani 1 1 d . . . . .
C6 C 0.5889(3) 0.3240(4) 0.9972(3) 0.0311(11) Uani 1 1 d . . . . .
H6 H 0.590238 0.271899 1.016103 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5794(3) 0.3347(3) 0.9237(3) 0.0299(11) Uani 1 1 d . . . . .
C8 C 0.6057(3) 0.3769(5) 1.1226(3) 0.0413(14) Uani 1 1 d . . . . .
H8A H 0.650543 0.397366 1.148026 0.062 Uiso 1 1 calc R U . . .
H8B H 0.603080 0.320090 1.132298 0.062 Uiso 1 1 calc R U . . .
H8C H 0.569441 0.404932 1.138748 0.062 Uiso 1 1 calc R U . . .
C9 C 0.6550(3) 0.1842(3) 0.8246(3) 0.0300(12) Uani 1 1 d . . . . .
H9 H 0.613416 0.153023 0.800952 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6918(4) 0.1412(4) 0.8921(3) 0.0410(15) Uani 1 1 d . . . . .
H10A H 0.659185 0.132599 0.922460 0.049 Uiso 1 1 calc R U . . .
H10B H 0.729499 0.175058 0.918883 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7213(5) 0.0614(4) 0.8772(4) 0.0504(18) Uani 1 1 d . . . . .
H11A H 0.747051 0.037664 0.922535 0.060 Uiso 1 1 calc R U . . .
H11B H 0.683269 0.024972 0.855638 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7686(4) 0.0706(4) 0.8273(4) 0.0451(16) Uani 1 1 d . . . . .
H12A H 0.785252 0.017905 0.816480 0.054 Uiso 1 1 calc R U . . .
H12B H 0.808767 0.103212 0.850293 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7296(3) 0.1104(4) 0.7586(3) 0.0346(13) Uani 1 1 d . . . . .
H13A H 0.760595 0.116515 0.726133 0.041 Uiso 1 1 calc R U . . .
H13B H 0.690842 0.076198 0.734702 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7024(3) 0.1912(4) 0.7728(3) 0.0301(11) Uani 1 1 d . . . . .
H14 H 0.743118 0.222706 0.798284 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6267(3) 0.1910(3) 0.6492(3) 0.0258(10) Uani 1 1 d . . . . .
H15A H 0.613123 0.225162 0.606491 0.031 Uiso 1 1 calc R U . . .
H15B H 0.654889 0.147002 0.637807 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5641(3) 0.1581(3) 0.6669(3) 0.0248(11) Uani 1 1 d . . . . .
C17 C 0.5530(4) 0.0766(4) 0.6703(4) 0.0373(13) Uani 1 1 d . . . . .
H17 H 0.585826 0.041364 0.659330 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4962(4) 0.0450(4) 0.6891(5) 0.0505(18) Uani 1 1 d . . . . .
C19 C 0.4469(4) 0.0964(4) 0.7025(4) 0.0424(15) Uani 1 1 d . . . . .
H19 H 0.407514 0.075641 0.715068 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4546(3) 0.1787(3) 0.6976(3) 0.0296(12) Uani 1 1 d . . . . .
C49 C 0.5139(3) 0.2097(3) 0.6804(3) 0.0243(10) Uani 1 1 d . . . . .
C22 C 0.4880(5) -0.0440(4) 0.6945(7) 0.079(3) Uani 1 1 d . . . . .
H22A H 0.480546 -0.057213 0.741375 0.119 Uiso 1 1 calc R U . . .
H22B H 0.529578 -0.070466 0.688356 0.119 Uiso 1 1 calc R U . . .
H22C H 0.448534 -0.061717 0.657394 0.119 Uiso 1 1 calc R U . . .
C23 C 0.4013(3) 0.2348(4) 0.7095(3) 0.0302(12) Uani 1 1 d . . . . .
H23A H 0.422966 0.273485 0.746578 0.036 Uiso 1 1 calc R U . . .
H23B H 0.366476 0.204943 0.727390 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3048(3) 0.3184(3) 0.6564(3) 0.0301(11) Uani 1 1 d . . . . .
H24 H 0.313266 0.330819 0.708315 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2402(3) 0.2672(4) 0.6357(4) 0.0376(14) Uani 1 1 d . . . . .
H25A H 0.231488 0.253694 0.584534 0.045 Uiso 1 1 calc R U . . .
H25B H 0.247972 0.217093 0.663056 0.045 Uiso 1 1 calc R U . . .
C26 C 0.1773(4) 0.3086(4) 0.6495(5) 0.0492(17) Uani 1 1 d . . . . .
H26A H 0.183243 0.316023 0.701356 0.059 Uiso 1 1 calc R U . . .
H26B H 0.136264 0.275138 0.631778 0.059 Uiso 1 1 calc R U . . .
C27 C 0.1670(3) 0.3891(4) 0.6123(4) 0.0431(15) Uani 1 1 d . . . . .
H27A H 0.154737 0.381024 0.560102 0.052 Uiso 1 1 calc R U . . .
H27B H 0.128503 0.417234 0.625296 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2312(3) 0.4396(4) 0.6327(4) 0.0355(13) Uani 1 1 d . . . . .
H28A H 0.241449 0.451423 0.684299 0.043 Uiso 1 1 calc R U . . .
H28B H 0.223426 0.490520 0.606591 0.043 Uiso 1 1 calc R U . . .
C29 C 0.2924(3) 0.3965(3) 0.6153(3) 0.0270(10) Uani 1 1 d . . . . .
H29 H 0.279117 0.382885 0.563537 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3853(3) 0.4673(3) 0.7025(3) 0.0271(11) Uani 1 1 d . . . . .
H30A H 0.409245 0.421980 0.730250 0.032 Uiso 1 1 calc R U . . .
H30B H 0.347730 0.484270 0.724130 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4349(3) 0.5347(3) 0.7044(3) 0.0252(10) Uani 1 1 d . . . . .
C32 C 0.4177(3) 0.6118(3) 0.7184(3) 0.0343(12) Uani 1 1 d . . . . .
H32 H 0.375636 0.620848 0.731509 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4596(3) 0.6758(4) 0.7141(4) 0.0396(14) Uani 1 1 d . . . . .
C34 C 0.5212(3) 0.6602(3) 0.6949(3) 0.0329(12) Uani 1 1 d . . . . .
H34 H 0.550239 0.703321 0.690165 0.039 Uiso 1 1 calc R U . . .
C35 C 0.5417(3) 0.5829(3) 0.6823(3) 0.0240(10) Uani 1 1 d . . . . .
C36 C 0.4969(3) 0.5193(3) 0.6866(3) 0.0226(10) Uani 1 1 d . . . . .
C37 C 0.4390(4) 0.7590(4) 0.7258(5) 0.057(2) Uani 1 1 d . . . . .
H37A H 0.477966 0.787166 0.755983 0.086 Uiso 1 1 calc R U . . .
H37B H 0.400757 0.758242 0.749091 0.086 Uiso 1 1 calc R U . . .
H37C H 0.424644 0.786220 0.679849 0.086 Uiso 1 1 calc R U . . .
C38 C 0.6091(3) 0.5654(3) 0.6668(3) 0.0266(10) Uani 1 1 d . . . . .
H38A H 0.602306 0.530552 0.624534 0.032 Uiso 1 1 calc R U . . .
H38B H 0.630225 0.615436 0.655754 0.032 Uiso 1 1 calc R U . . .
C39 C 0.6892(3) 0.5843(3) 0.7840(3) 0.0261(11) Uani 1 1 d . . . . .
H39 H 0.670482 0.637950 0.768160 0.031 Uiso 1 1 calc R U . . .
C40 C 0.7660(3) 0.5867(4) 0.7901(3) 0.0336(12) Uani 1 1 d . . . . .
H40A H 0.774447 0.600947 0.743377 0.040 Uiso 1 1 calc R U . . .
H40B H 0.785617 0.533341 0.803079 0.040 Uiso 1 1 calc R U . . .
C41 C 0.8023(4) 0.6466(5) 0.8459(3) 0.0454(16) Uani 1 1 d . . . . .
H41A H 0.785003 0.700577 0.831717 0.055 Uiso 1 1 calc R U . . .
H41B H 0.852180 0.645733 0.849042 0.055 Uiso 1 1 calc R U . . .
C42 C 0.7892(4) 0.6262(5) 0.9185(3) 0.0520(19) Uani 1 1 d . . . . .
H42A H 0.808918 0.573502 0.934007 0.062 Uiso 1 1 calc R U . . .
H42B H 0.811985 0.665840 0.954117 0.062 Uiso 1 1 calc R U . . .
C43 C 0.7131(4) 0.6255(5) 0.9142(3) 0.0442(16) Uani 1 1 d . . . . .
H43A H 0.694675 0.679754 0.903588 0.053 Uiso 1 1 calc R U . . .
H43B H 0.705596 0.609803 0.961029 0.053 Uiso 1 1 calc R U . . .
C44 C 0.6734(3) 0.5680(4) 0.8565(3) 0.0289(11) Uani 1 1 d . . . . .
H44 H 0.687098 0.512319 0.871203 0.035 Uiso 1 1 calc R U . . .
C45 C 0.5697(3) 0.5590(3) 0.9126(3) 0.0347(12) Uani 1 1 d . . . . .
H45A H 0.589649 0.596880 0.951073 0.042 Uiso 1 1 calc R U . . .
H45B H 0.519547 0.568440 0.898856 0.042 Uiso 1 1 calc R U . . .
O4 O 0.65227(17) 0.3866(2) 0.63357(17) 0.0259(8) Uani 1 1 d . . . . .
O5 O 0.55576(15) 0.3691(3) 0.54893(16) 0.0245(6) Uani 1 1 d . . . . .
O6 O 0.65481(16) 0.3685(3) 0.52011(17) 0.0276(7) Uani 1 1 d . . . . .
C46 C 0.6228(2) 0.3752(3) 0.5696(2) 0.0231(9) Uani 1 1 d . . . . .
O1W O 0.7285(2) 0.3836(3) 0.7966(2) 0.0397(10) Uani 1 1 d . . . . .
H1WA H 0.753902 0.378016 0.768206 0.060 Uiso 1 1 d R U . . .
H1WB H 0.751971 0.366477 0.835646 0.060 Uiso 1 1 d R U . . .
O10W O 0.3148(3) 0.9163(5) 0.7112(5) 0.088(2) Uani 1 1 d . . . . .
H10C H 0.307472 0.877557 0.683028 0.132 Uiso 1 1 d R U . . .
H10D H 0.299712 0.955646 0.685685 0.132 Uiso 1 1 d R U . . .
O2W O 0.4462(2) 0.2291(2) 0.5326(2) 0.0284(8) Uani 0.5 1 d . . P A 1
H2W1 H 0.482507 0.220878 0.519333 0.043 Uiso 0.5 1 d R U P A 1
H2W2 H 0.412296 0.223770 0.497748 0.043 Uiso 0.5 1 d R U P A 1
O11W O 0.7703(9) 0.5442(10) 0.6121(7) 0.120(5) Uani 0.7 1 d . . P B 1
H11C H 0.746569 0.515125 0.631992 0.180 Uiso 0.7 1 d R U P B 1
H11D H 0.742320 0.562852 0.576435 0.180 Uiso 0.7 1 d R U P B 1
O3M O 0.8517(7) 0.6124(8) 0.5281(7) 0.072(4) Uani 0.5 1 d D U P C 1
H3M H 0.824413 0.598642 0.552625 0.108 Uiso 0.5 1 d R U P C 1
C3M C 0.8903(11) 0.5425(9) 0.5147(11) 0.090(7) Uani 0.5 1 d D U P C 1
H3MA H 0.931241 0.536082 0.553761 0.135 Uiso 0.5 1 d R U P C 1
H3MB H 0.904099 0.549657 0.469888 0.135 Uiso 0.5 1 d R U P C 1
H3MC H 0.861389 0.495264 0.511547 0.135 Uiso 0.5 1 d R U P C 1
O7 O 0.4462(2) 0.2291(2) 0.5326(2) 0.0284(8) Uani 0.5 1 d . . P A 2
O8 O 0.4385(8) 0.1043(6) 0.5014(7) 0.063(3) Uani 0.5 1 d . . P A 2
O9 O 0.3520(7) 0.1617(9) 0.5299(7) 0.058(3) Uani 0.5 1 d . . P A 2
N6 N 0.4127(6) 0.1660(7) 0.5216(6) 0.038(3) Uani 0.5 1 d . . P A 2
O3W O 0.4468(2) 0.5056(2) 0.5322(2) 0.0303(8) Uani 0.5 1 d . . P A 1
H3W1 H 0.476792 0.509900 0.508737 0.046 Uiso 0.5 1 d R U P A 1
H3W2 H 0.408004 0.515550 0.505668 0.046 Uiso 0.5 1 d R U P A 1
O10 O 0.4468(2) 0.5056(2) 0.5322(2) 0.0303(8) Uani 0.5 1 d . . P A 2
O11 O 0.4391(6) 0.6313(6) 0.5021(6) 0.053(3) Uani 0.5 1 d . . P A 2
O12 O 0.3506(6) 0.5711(8) 0.5210(7) 0.057(3) Uani 0.5 1 d . . P A 2
N7 N 0.4125(6) 0.5717(6) 0.5211(5) 0.031(2) Uani 0.5 1 d . . P A 2
O8W O 0.2940(16) 0.848(2) 0.5867(18) 0.084(10) Uiso 0.25 1 d . . P D 2
O9W O 0.2604(6) 0.6527(8) 0.5787(6) 0.060(3) Uani 0.5 1 d . . P E 2
H9WA H 0.225064 0.652737 0.546884 0.091 Uiso 0.5 1 d R U P E 2
H9WB H 0.284775 0.615697 0.572770 0.091 Uiso 0.5 1 d R U P E 2
O11X O 0.750(2) 0.529(3) 0.573(3) 0.117(14) Uiso 0.25 1 d . . P F 2
H11E H 0.716104 0.541664 0.537711 0.176 Uiso 0.25 1 d R U P F 2
H11F H 0.786494 0.544372 0.559674 0.176 Uiso 0.25 1 d R U P F 2
O5M O 0.3911(8) 0.7790(10) 0.5362(9) 0.091(4) Uani 0.5 1 d D U P G -2
H5M H 0.379904 0.747841 0.501575 0.137 Uiso 0.5 1 calc R U P G -2
C5M C 0.4564(11) 0.8134(16) 0.5372(16) 0.122(10) Uani 0.5 1 d D U P G -2
H5MA H 0.465252 0.809362 0.489732 0.183 Uiso 0.5 1 calc R U P G -2
H5MB H 0.492250 0.785121 0.571597 0.183 Uiso 0.5 1 calc R U P G -2
H5MC H 0.456295 0.869334 0.550884 0.183 Uiso 0.5 1 calc R U P G -2
O13 O 0.5717(15) 0.7406(14) 0.8758(14) 0.078(9) Uani 0.5 1 d . . P H 1
O14 O 0.5912(8) 0.8695(10) 0.8588(8) 0.100(5) Uani 0.5 1 d . . P H 1
O15 O 0.6398(12) 0.7829(12) 0.8095(9) 0.114(7) Uani 0.5 1 d . . P H 1
N8 N 0.6009(10) 0.8014(8) 0.8465(9) 0.074(5) Uani 0.5 1 d . . P H 1
O1M O 0.7701(3) 0.3368(4) 0.9323(3) 0.0408(14) Uani 0.75 1 d . . P I 1
H1M H 0.796983 0.298713 0.946000 0.061 Uiso 0.75 1 d R U P I 1
C1M C 0.7692(5) 0.3858(6) 0.9906(5) 0.049(2) Uani 0.75 1 d . . P I 1
H1MA H 0.810532 0.418885 1.001312 0.073 Uiso 0.75 1 calc R U P I 1
H1MB H 0.768115 0.352941 1.032025 0.073 Uiso 0.75 1 calc R U P I 1
H1MC H 0.728461 0.419721 0.979096 0.073 Uiso 0.75 1 calc R U P I 1
O2M O 0.3735(5) 0.7304(6) 0.9706(5) 0.048(2) Uani 0.5 1 d D U P J 1
H2M H 0.391312 0.756727 1.007183 0.072 Uiso 0.5 1 d R U P J 1
C2M C 0.4200(9) 0.7165(13) 0.9317(9) 0.073(5) Uani 0.5 1 d D U P J 1
H2MB H 0.445684 0.765236 0.928441 0.110 Uiso 0.5 1 calc R U P J 1
H2MC H 0.396249 0.699213 0.883773 0.110 Uiso 0.5 1 calc R U P J 1
H2MD H 0.451866 0.674975 0.954651 0.110 Uiso 0.5 1 calc R U P J 1
O4M O 0.2766(5) 0.8030(7) 0.6013(6) 0.069(3) Uani 0.6 1 d D U P K 1
H4M H 0.240592 0.823077 0.576187 0.104 Uiso 0.6 1 calc R U P K 1
C4M C 0.2857(14) 0.7262(9) 0.5757(12) 0.113(7) Uani 0.6 1 d D U P K 1
H4MA H 0.250548 0.716335 0.531778 0.170 Uiso 0.6 1 calc R U P K 1
H4MB H 0.281481 0.686775 0.611581 0.170 Uiso 0.6 1 calc R U P K 1
H4MC H 0.331267 0.722303 0.566054 0.170 Uiso 0.6 1 calc R U P K 1
O6M O 0.475(4) 0.892(5) 0.936(4) 0.11(3) Uiso 0.1 1 d D . P L 1
H6M H 0.492905 0.853443 0.918962 0.161 Uiso 0.1 1 calc R U P L 1
C6M C 0.432(5) 0.939(6) 0.878(5) 0.07(2) Uiso 0.1 1 d D . P L 1
H6MA H 0.389028 0.952595 0.889808 0.098 Uiso 0.1 1 calc R U P L 1
H6MB H 0.422668 0.907803 0.833714 0.098 Uiso 0.1 1 calc R U P L 1
H6MC H 0.456710 0.987478 0.871158 0.098 Uiso 0.1 1 calc R U P L 1
O4W O 0.5612(19) 0.7347(17) 0.8695(16) 0.106(12) Uani 0.5 1 d . . P M 2
H4WA H 0.577599 0.755375 0.835836 0.159 Uiso 0.5 1 d R U P M 2
H4WB H 0.543371 0.770624 0.885230 0.159 Uiso 0.5 1 d R U P M 2
O5W O 0.641(3) 0.866(5) 0.813(3) 0.067(13) Uiso 0.1 1 d . . P N 2
O6W O 0.415(3) 0.765(3) 0.891(3) 0.117(15) Uani 0.2 1 d . U P O 2
O7W O 0.4090(15) 0.9202(16) 0.8398(12) 0.076(8) Uani 0.25 1 d . . P P 2
O12W O 0.786(4) 0.380(5) 0.923(4) 0.07(2) Uiso 0.1 1 d . . P Q 2
O7M O 0.532(3) 0.033(4) 0.896(4) 0.074(17) Uiso 0.1 1 d D . P R -2
H7M H 0.544960 -0.010264 0.915640 0.112 Uiso 0.1 1 d R U P R -2
C7M C 0.469(5) 0.058(9) 0.917(8) 0.11(5) Uiso 0.1 1 d D . P R -2
H7MB H 0.475458 0.110588 0.938475 0.170 Uiso 0.1 1 calc R U P R -2
H7MC H 0.458290 0.019766 0.950662 0.170 Uiso 0.1 1 calc R U P R -2
H7MA H 0.430602 0.059665 0.874153 0.170 Uiso 0.1 1 calc R U P R -2
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
O1 Eu1 O2 103.07(14) . . ?
O1 Eu1 O4 149.71(13) . . ?
O2 Eu1 O4 92.45(13) . . ?
O1 Eu1 O3 77.28(13) . . ?
O2 Eu1 O3 68.09(11) . . ?
O4 Eu1 O3 84.88(13) . . ?
O1 Eu1 O1W 95.93(15) . . ?
O2 Eu1 O1W 149.04(14) . . ?
O4 Eu1 O1W 82.69(14) . . ?
O3 Eu1 O1W 141.00(14) . . ?
O1 Eu1 N1 138.64(14) . . ?
O2 Eu1 N1 75.04(14) . . ?
O4 Eu1 N1 70.30(13) . . ?
O3 Eu1 N1 134.23(13) . . ?
O1W Eu1 N1 74.54(14) . . ?
O1 Eu1 N9 73.54(13) . . ?
O2 Eu1 N9 88.56(14) . . ?
O4 Eu1 N9 133.49(13) . . ?
O3 Eu1 N9 137.04(14) . . ?
O1W Eu1 N9 73.54(15) . . ?
N1 Eu1 N9 65.13(14) . . ?
O1 Eu1 N4 82.16(14) . . ?
O2 Eu1 N4 138.03(13) . . ?
O4 Eu1 N4 69.17(13) . . ?
O3 Eu1 N4 72.79(13) . . ?
O1W Eu1 N4 68.23(14) . . ?
N1 Eu1 N4 127.30(15) . . ?
N9 Eu1 N4 131.76(13) . . ?
O1 Eu1 Eu2 101.56(10) . . ?
O2 Eu1 Eu2 36.57(9) . . ?
O4 Eu1 Eu2 75.78(8) . . ?
O3 Eu1 Eu2 35.53(9) . . ?
O1W Eu1 Eu2 158.36(11) . . ?
N1 Eu1 Eu2 99.72(10) . . ?
N9 Eu1 Eu2 123.64(10) . . ?
N4 Eu1 Eu2 101.46(9) . . ?
O3 Eu2 O5 78.26(13) . . ?
O3 Eu2 O2 66.46(10) . . ?
O5 Eu2 O2 78.05(13) . . ?
O3 Eu2 O6 142.37(14) . 2_656 ?
O5 Eu2 O6 116.05(10) . 2_656 ?
O2 Eu2 O6 147.51(14) . 2_656 ?
O3 Eu2 O7 139.45(13) . . ?
O5 Eu2 O7 82.08(14) . . ?
O2 Eu2 O7 74.99(13) . . ?
O6 Eu2 O7 78.18(14) 2_656 . ?
O3 Eu2 O2W 139.45(13) . . ?
O5 Eu2 O2W 82.08(14) . . ?
O2 Eu2 O2W 74.99(13) . . ?
O6 Eu2 O2W 78.18(14) 2_656 . ?
O3 Eu2 O5 128.33(13) . 2_656 ?
O5 Eu2 O5 63.46(12) . 2_656 ?
O2 Eu2 O5 130.30(13) . 2_656 ?
O6 Eu2 O5 52.60(10) 2_656 2_656 ?
O2W Eu2 O5 69.86(14) . 2_656 ?
O3 Eu2 O10 72.71(13) . . ?
O5 Eu2 O10 79.07(14) . . ?
O2 Eu2 O10 136.28(13) . . ?
O6 Eu2 O10 76.20(14) 2_656 . ?
O7 Eu2 O10 137.09(10) . . ?
O5 Eu2 O10 67.24(14) 2_656 . ?
O3 Eu2 O3W 72.71(13) . . ?
O5 Eu2 O3W 79.07(14) . . ?
O2 Eu2 O3W 136.28(13) . . ?
O6 Eu2 O3W 76.20(14) 2_656 . ?
O2W Eu2 O3W 137.09(10) . . ?
O5 Eu2 O3W 67.24(14) 2_656 . ?
O3 Eu2 N3 76.18(13) . . ?
O5 Eu2 N3 146.86(15) . . ?
O2 Eu2 N3 109.92(14) . . ?
O6 Eu2 N3 75.03(13) 2_656 . ?
O7 Eu2 N3 130.93(14) . . ?
O2W Eu2 N3 130.93(14) . . ?
O5 Eu2 N3 119.57(13) 2_656 . ?
O10 Eu2 N3 73.45(14) . . ?
O3W Eu2 N3 73.45(14) . . ?
O3 Eu2 N2 104.47(14) . . ?
O5 Eu2 N2 144.49(14) . . ?
O2 Eu2 N2 71.24(14) . . ?
O6 Eu2 N2 83.77(13) 2_656 . ?
O7 Eu2 N2 73.22(14) . . ?
O2W Eu2 N2 73.22(14) . . ?
O5 Eu2 N2 126.97(14) 2_656 . ?
O10 Eu2 N2 136.08(14) . . ?
O3W Eu2 N2 136.08(14) . . ?
N3 Eu2 N2 63.70(13) . . ?
O3 Eu2 C46 140.40(14) . 2_656 ?
O5 Eu2 C46 90.12(12) . 2_656 ?
O2 Eu2 C46 147.99(14) . 2_656 ?
O6 Eu2 C46 25.96(11) 2_656 2_656 ?
O7 Eu2 C46 73.96(14) . 2_656 ?
O2W Eu2 C46 73.96(14) . 2_656 ?
O5 Eu2 C46 26.75(12) 2_656 2_656 ?
O10 Eu2 C46 67.93(14) . 2_656 ?
O3W Eu2 C46 67.93(14) . 2_656 ?
N3 Eu2 C46 96.28(14) . 2_656 ?
N2 Eu2 C46 106.59(14) . 2_656 ?
C2 O1 Eu1 136.6(3) . . ?
C49 O2 Eu1 128.0(3) . . ?
C49 O2 Eu2 122.1(3) . . ?
Eu1 O2 Eu2 108.73(15) . . ?
C36 O3 Eu2 123.8(3) . . ?
C36 O3 Eu1 127.3(3) . . ?
Eu2 O3 Eu1 108.83(14) . . ?
C14 N1 C15 114.7(4) . . ?
C14 N1 Eu1 115.4(3) . . ?
C15 N1 Eu1 114.0(3) . . ?
C14 N1 H1 103.5 . . ?
C15 N1 H1 103.5 . . ?
Eu1 N1 H1 103.5 . . ?
C24 N2 C23 108.9(4) . . ?
C24 N2 Eu2 116.6(3) . . ?
C23 N2 Eu2 116.8(3) . . ?
C24 N2 H2 104.3 . . ?
C23 N2 H2 104.3 . . ?
Eu2 N2 H2 104.3 . . ?
C29 N3 C30 114.9(4) . . ?
C29 N3 Eu2 109.8(3) . . ?
C30 N3 Eu2 110.4(3) . . ?
C29 N3 H3 107.1 . . ?
C30 N3 H3 107.1 . . ?
Eu2 N3 H3 107.1 . . ?
C38 N4 C39 112.2(4) . . ?
C38 N4 Eu1 108.0(3) . . ?
C39 N4 Eu1 132.0(3) . . ?
C38 N4 H4 99.1 . . ?
C39 N4 H4 99.1 . . ?
Eu1 N4 H4 99.1 . . ?
C44 N5 C45 119.2(5) . . ?
C44 N5 H5A 107.5 . . ?
C45 N5 H5A 107.5 . . ?
C44 N5 H5B 107.5 . . ?
C45 N5 H5B 107.5 . . ?
H5A N5 H5B 107.0 . . ?
C9 N9 C1 113.0(4) . . ?
C9 N9 Eu1 117.9(3) . . ?
C1 N9 Eu1 109.2(3) . . ?
C9 N9 H9N 105.2 . . ?
C1 N9 H9N 105.2 . . ?
Eu1 N9 H9N 105.2 . . ?
C7 C1 N9 109.8(5) . . ?
C7 C1 H1A 109.7 . . ?
N9 C1 H1A 109.7 . . ?
C7 C1 H1B 109.7 . . ?
N9 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O1 C2 C3 121.1(5) . . ?
O1 C2 C7 120.0(5) . . ?
C3 C2 C7 118.9(5) . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 C45 119.4(5) . . ?
C2 C3 C45 120.7(5) . . ?
C5 C4 C3 122.5(5) . . ?
C5 C4 H4A 118.8 . . ?
C3 C4 H4A 118.8 . . ?
C4 C5 C6 118.2(5) . . ?
C4 C5 C8 121.8(6) . . ?
C6 C5 C8 120.0(6) . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 120.1(5) . . ?
C6 C7 C1 120.6(5) . . ?
C2 C7 C1 119.3(5) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N9 C9 C10 111.8(5) . . ?
N9 C9 C14 108.6(5) . . ?
C10 C9 C14 110.3(5) . . ?
N9 C9 H9 108.7 . . ?
C10 C9 H9 108.7 . . ?
C14 C9 H9 108.7 . . ?
C9 C10 C11 112.8(5) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 111.2(6) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 109.4(6) . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 111.5(5) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N1 C14 C13 116.4(5) . . ?
N1 C14 C9 110.3(4) . . ?
C13 C14 C9 110.8(5) . . ?
N1 C14 H14 106.2 . . ?
C13 C14 H14 106.2 . . ?
C9 C14 H14 106.2 . . ?
C16 C15 N1 111.5(4) . . ?
C16 C15 H15A 109.3 . . ?
N1 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
N1 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C49 118.1(5) . . ?
C17 C16 C15 122.1(5) . . ?
C49 C16 C15 119.8(5) . . ?
C18 C17 C16 122.9(6) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C17 C18 C19 118.6(6) . . ?
C17 C18 C22 120.6(7) . . ?
C19 C18 C22 120.8(7) . . ?
C18 C19 C20 120.9(6) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C49 119.6(5) . . ?
C19 C20 C23 121.7(6) . . ?
C49 C20 C23 118.6(5) . . ?
O2 C49 C16 121.3(5) . . ?
O2 C49 C20 118.8(5) . . ?
C16 C49 C20 119.9(5) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 N2 112.9(5) . . ?
C20 C23 H23A 109.0 . . ?
N2 C23 H23A 109.0 . . ?
C20 C23 H23B 109.0 . . ?
N2 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N2 C24 C29 110.1(4) . . ?
N2 C24 C25 113.0(5) . . ?
C29 C24 C25 109.2(5) . . ?
N2 C24 H24 108.1 . . ?
C29 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C26 C25 C24 112.4(5) . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 110.4(5) . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 111.4(6) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 110.6(5) . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
N3 C29 C24 110.2(4) . . ?
N3 C29 C28 115.4(4) . . ?
C24 C29 C28 109.4(5) . . ?
N3 C29 H29 107.2 . . ?
C24 C29 H29 107.2 . . ?
C28 C29 H29 107.2 . . ?
N3 C30 C31 109.3(4) . . ?
N3 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
N3 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C36 120.2(5) . . ?
C32 C31 C30 121.1(5) . . ?
C36 C31 C30 118.5(5) . . ?
C33 C32 C31 122.3(6) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 117.3(5) . . ?
C32 C33 C37 121.8(6) . . ?
C34 C33 C37 120.8(6) . . ?
C33 C34 C35 122.3(5) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C36 118.4(5) . . ?
C34 C35 C38 122.5(5) . . ?
C36 C35 C38 119.0(5) . . ?
O3 C36 C31 120.6(5) . . ?
O3 C36 C35 120.0(5) . . ?
C31 C36 C35 119.4(5) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C35 111.0(4) . . ?
N4 C38 H38A 109.4 . . ?
C35 C38 H38A 109.4 . . ?
N4 C38 H38B 109.4 . . ?
C35 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
N4 C39 C40 110.2(5) . . ?
N4 C39 C44 113.0(4) . . ?
C40 C39 C44 111.3(5) . . ?
N4 C39 H39 107.4 . . ?
C40 C39 H39 107.4 . . ?
C44 C39 H39 107.4 . . ?
C39 C40 C41 112.0(5) . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C42 110.1(5) . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.2 . . ?
C43 C42 C41 110.3(6) . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 112.5(6) . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
N5 C44 C39 109.0(5) . . ?
N5 C44 C43 109.7(5) . . ?
C39 C44 C43 111.3(5) . . ?
N5 C44 H44 108.9 . . ?
C39 C44 H44 108.9 . . ?
C43 C44 H44 108.9 . . ?
C3 C45 N5 115.1(5) . . ?
C3 C45 H45A 108.5 . . ?
N5 C45 H45A 108.5 . . ?
C3 C45 H45B 108.5 . . ?
N5 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C46 O4 Eu1 128.9(3) . . ?
C46 O5 Eu2 148.5(3) . . ?
C46 O5 Eu2 95.0(2) . 2_656 ?
Eu2 O5 Eu2 116.44(12) . 2_656 ?
C46 O6 Eu2 96.6(3) . 2_656 ?
O4 C46 O6 123.4(4) . . ?
O4 C46 O5 121.2(4) . . ?
O6 C46 O5 115.3(4) . . ?
O4 C46 Eu2 174.5(4) . 2_656 ?
O6 C46 Eu2 57.4(2) . 2_656 ?
O5 C46 Eu2 58.3(2) . 2_656 ?
Eu1 O1W H1WA 111.0 . . ?
Eu1 O1W H1WB 132.7 . . ?
H1WA O1W H1WB 104.7 . . ?
H10C O10W H10D 104.6 . . ?
Eu2 O2W H2W1 109.4 . . ?
Eu2 O2W H2W2 109.4 . . ?
H2W1 O2W H2W2 109.5 . . ?
H11C O11W H11D 104.7 . . ?
C3M O3M H3M 108.9 . . ?
O3M C3M H3MA 109.5 . . ?
O3M C3M H3MB 109.4 . . ?
H3MA C3M H3MB 109.5 . . ?
O3M C3M H3MC 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
N6 O7 Eu2 144.3(6) . . ?
O7 N6 O8 120.6(12) . . ?
O7 N6 O9 121.4(12) . . ?
O8 N6 O9 118.0(13) . . ?
Eu2 O3W H3W1 109.5 . . ?
Eu2 O3W H3W2 109.4 . . ?
H3W1 O3W H3W2 109.5 . . ?
N7 O10 Eu2 144.6(5) . . ?
O11 N7 O12 120.8(12) . . ?
O11 N7 O10 119.6(11) . . ?
O12 N7 O10 118.9(10) . . ?
H9WA O9W H9WB 109.5 . . ?
H11E O11X H11F 104.5 . . ?
C5M O5M H5M 109.5 . . ?
O5M C5M H5MA 109.5 . . ?
O5M C5M H5MB 109.5 . . ?
H5MA C5M H5MB 109.5 . . ?
O5M C5M H5MC 109.5 . . ?
H5MA C5M H5MC 109.5 . . ?
H5MB C5M H5MC 109.5 . . ?
O14 N8 O15 121(2) . . ?
O14 N8 O13 122(2) . . ?
O15 N8 O13 116.8(18) . . ?
C1M O1M H1M 109.2 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C2M O2M H2M 110.5 . . ?
O2M C2M H2MB 109.5 . . ?
O2M C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
O2M C2M H2MD 109.5 . . ?
H2MB C2M H2MD 109.5 . . ?
H2MC C2M H2MD 109.5 . . ?
C4M O4M H4M 109.5 . . ?
O4M C4M H4MA 109.5 . . ?
O4M C4M H4MB 109.5 . . ?
H4MA C4M H4MB 109.5 . . ?
O4M C4M H4MC 109.5 . . ?
H4MA C4M H4MC 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
C6M O6M H6M 109.5 . . ?
O6M C6M H6MA 109.5 . . ?
O6M C6M H6MB 109.5 . . ?
H6MA C6M H6MB 109.5 . . ?
O6M C6M H6MC 109.5 . . ?
H6MA C6M H6MC 109.5 . . ?
H6MB C6M H6MC 109.5 . . ?
H4WA O4W H4WB 105.4 . . ?
C7M O7M H7M 109.1 . . ?
O7M C7M H7MB 109.5 . . ?
O7M C7M H7MC 109.5 . . ?
H7MB C7M H7MC 109.5 . . ?
O7M C7M H7MA 109.5 . . ?
H7MB C7M H7MA 109.5 . . ?
H7MC C7M H7MA 109.5 . . ?
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 2.275(4) . ?
Eu1 O2 2.322(4) . ?
Eu1 O4 2.367(3) . ?
Eu1 O3 2.378(4) . ?
Eu1 O1W 2.417(4) . ?
Eu1 N1 2.617(5) . ?
Eu1 N9 2.626(4) . ?
Eu1 N4 2.829(5) . ?
Eu1 Eu2 3.8626(10) . ?
Eu2 O3 2.372(4) . ?
Eu2 O5 2.388(3) . ?
Eu2 O2 2.430(4) . ?
Eu2 O6 2.466(3) 2_656 ?
Eu2 O7 2.472(4) . ?
Eu2 O2W 2.472(4) . ?
Eu2 O5 2.481(3) 2_656 ?
Eu2 O10 2.540(4) . ?
Eu2 O3W 2.540(4) . ?
Eu2 N3 2.591(5) . ?
Eu2 N2 2.702(5) . ?
Eu2 C46 2.906(5) 2_656 ?
O1 C2 1.338(6) . ?
O2 C49 1.346(6) . ?
O3 C36 1.349(6) . ?
N1 C14 1.485(7) . ?
N1 C15 1.495(7) . ?
N1 H1 1.0000 . ?
N2 C24 1.487(7) . ?
N2 C23 1.487(7) . ?
N2 H2 1.0000 . ?
N3 C29 1.480(7) . ?
N3 C30 1.484(7) . ?
N3 H3 1.0000 . ?
N4 C38 1.476(7) . ?
N4 C39 1.495(7) . ?
N4 H4 1.0000 . ?
N5 C44 1.482(8) . ?
N5 C45 1.504(7) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N9 C9 1.485(7) . ?
N9 C1 1.503(7) . ?
N9 H9N 1.0000 . ?
C1 C7 1.496(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.409(7) . ?
C2 C7 1.411(8) . ?
C3 C4 1.394(7) . ?
C3 C45 1.484(8) . ?
C4 C5 1.381(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.409(8) . ?
C5 C8 1.515(7) . ?
C6 C7 1.403(7) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.523(8) . ?
C9 C14 1.544(8) . ?
C9 H9 1.0000 . ?
C10 C11 1.526(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.528(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.518(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 1.0000 . ?
C15 C16 1.489(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.397(8) . ?
C16 C49 1.403(8) . ?
C17 C18 1.385(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(10) . ?
C18 C22 1.516(9) . ?
C19 C20 1.401(8) . ?
C19 H19 0.9500 . ?
C20 C49 1.413(8) . ?
C20 C23 1.487(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.528(7) . ?
C24 C25 1.529(8) . ?
C24 H24 1.0000 . ?
C25 C26 1.522(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.516(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.535(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C30 C31 1.506(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.389(8) . ?
C31 C36 1.395(7) . ?
C32 C33 1.386(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(10) . ?
C33 C37 1.496(9) . ?
C34 C35 1.406(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.415(7) . ?
C35 C38 1.486(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.520(8) . ?
C39 C44 1.537(7) . ?
C39 H39 1.0000 . ?
C40 C41 1.529(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.530(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.510(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.549(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O4 C46 1.253(6) . ?
O5 C46 1.313(6) . ?
O6 C46 1.281(6) . ?
O1W H1WA 0.8399 . ?
O1W H1WB 0.8400 . ?
O10W H10C 0.8403 . ?
O10W H10D 0.8396 . ?
O2W H2W1 0.8401 . ?
O2W H2W2 0.8401 . ?
O11W H11C 0.8400 . ?
O11W H11D 0.8400 . ?
O3M C3M 1.467(13) . ?
O3M H3M 0.8398 . ?
C3M H3MA 0.9797 . ?
C3M H3MB 0.9804 . ?
C3M H3MC 0.9794 . ?
O7 N6 1.250(13) . ?
O8 N6 1.266(16) . ?
O9 N6 1.269(17) . ?
O3W H3W1 0.8400 . ?
O3W H3W2 0.8401 . ?
O10 N7 1.301(11) . ?
O11 N7 1.236(15) . ?
O12 N7 1.242(16) . ?
O9W H9WA 0.8200 . ?
O9W H9WB 0.8187 . ?
O11X H11E 0.8700 . ?
O11X H11F 0.8695 . ?
O5M C5M 1.429(14) . ?
O5M H5M 0.8400 . ?
C5M H5MA 0.9800 . ?
C5M H5MB 0.9800 . ?
C5M H5MC 0.9800 . ?
O13 N8 1.37(4) . ?
O14 N8 1.20(2) . ?
O15 N8 1.22(3) . ?
O1M C1M 1.401(10) . ?
O1M H1M 0.8402 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O2M C2M 1.355(12) . ?
O2M H2M 0.8400 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
C2M H2MD 0.9800 . ?
O4M C4M 1.413(7) . ?
O4M H4M 0.8400 . ?
C4M H4MA 0.9800 . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?
O6M C6M 1.48(3) . ?
O6M H6M 0.8400 . ?
C6M H6MA 0.9800 . ?
C6M H6MB 0.9800 . ?
C6M H6MC 0.9800 . ?
O4W H4WA 0.8718 . ?
O4W H4WB 0.8004 . ?
O7M C7M 1.47(3) . ?
O7M H7M 0.8401 . ?
C7M H7MB 0.9800 . ?
C7M H7MC 0.9800 . ?
C7M H7MA 0.9800 . ?
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
_geom_hbond_publ_flag
N2 H2 O9^b 1.00 1.99 2.920(13) 153.8 . yes
N3 H3 O12^b 1.00 2.02 2.973(13) 157.5 . yes
N5 H5A O1 0.91 2.10 2.706(6) 122.9 . yes
N5 H5B O13^a 0.91 2.11 2.88(2) 142.8 . yes
N5 H5B O4W^b 0.91 2.03 2.82(3) 144.4 . yes
N9 H9N O1M^a 1.00 2.16 3.139(8) 165.3 . yes
O1W H1WA O10W 0.84 1.95 2.725(9) 153.9 3_545 yes
O1W H1WB O1M^a 0.84 1.89 2.679(7) 156.5 . yes
O1W H1WB O12W^b 0.84 1.68 2.45(8) 149.7 . yes
O2W^a H2W1^a O7^b 0.84 1.94 2.751(8) 161.4 2_656 yes
O3W^a H3W1^a O10^b 0.84 1.89 2.721(9) 169.5 2_656 yes
O4W^b H4WA^b O5W^b 0.87 2.36 3.09(8) 140.9 . yes
O9W^b H9WA^b O9^b 0.82 1.88 2.693(19) 174.1 4_556 yes
O9W^b H9WB^b O12^b 0.82 1.99 2.720(16) 148.4 . yes
O10W H10C O8W^b 0.84 1.89 2.61(3) 143.9 . yes
O10W H10C O4M^a 0.84 2.00 2.826(12) 167.0 . yes
O10W H10D O11W^a 0.84 2.05 2.883(18) 171.0 3_455 yes
O11X^b H11E^b O12^b 0.87 1.61 2.48(5) 173.4 2_656 yes
O1M^a H1M^a O2M^a 0.84 1.89 2.710(10) 165.7 3_545 yes
O2M^a H2M^a O13^a 0.84 2.23 2.92(3) 139.9 2_657 yes
C2M^a H2MB^a O6M^a 0.98 2.21 3.15(9) 160.5 . yes
O3M^a H3M^a O11W^a 0.84 1.99 2.81(2) 167.7 . yes
O4M^a H4M^a O4 0.84 2.55 3.061(10) 120.8 3_455 yes
O4M^a H4M^a O6 0.84 1.96 2.798(9) 178.0 3_455 yes
O5M^b H5M^b O11^b 0.84 2.30 2.809(19) 119.6 . yes
C26 H26A O15^a 0.99 2.52 3.388(19) 146.6 3_445 yes
C27 H27A O5M^b 0.99 2.54 3.386(18) 143.1 4_546 yes
C29 H29 O6 1.00 2.34 3.092(6) 131.2 2_656 yes
C37 H37A O4W^b 0.98 2.58 3.26(3) 127.2 . yes
C43 H43A O15^a 0.99 2.57 3.45(2) 148.1 . yes
