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#$Date: 2023-08-09 01:49:54 +0300 (Wed, 09 Aug 2023) $
#$Revision: 285586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713666.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_7713666
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], (N O3)2, 7.9(C H4 O), 6(H2 O)'
_chemical_formula_sum            'C99.9 H179.6 Eu4 N16 O41.9'
_chemical_formula_weight         2883.23
_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     direct
_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                 104.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.006(3)
_cell_length_b                   16.864(2)
_cell_length_c                   19.373(3)
_cell_measurement_reflns_used    82020
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.1270
_cell_measurement_theta_min      2.0390
_cell_volume                     6336.7(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.962
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            125965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         36.114
_diffrn_reflns_theta_min         1.600
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.037
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 12300 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         28492
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0346P)²+7.4220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0599
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                27166
_reflns_number_total             28492
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01948a2.cif
_cod_data_source_block           wydra11a
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C99.90 H179.60 Eu4 N16 O41.90'
_cod_database_code               7713666
_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   0.687
_shelx_estimated_absorpt_t_max   0.854
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 0.60806(2) 0.36864(2) 0.73630(2) 0.01179(2) Uani 1 1 d . . . . .
Eu2 Eu 0.44663(2) 0.36524(2) 0.57920(2) 0.01057(2) Uani 1 1 d . . . . .
O1 O 0.56610(10) 0.42228(11) 0.82484(9) 0.0167(3) Uani 1 1 d . . . . .
O2 O 0.51902(11) 0.28883(12) 0.67527(12) 0.0137(3) Uani 1 1 d . . . . .
O3 O 0.51298(11) 0.44482(11) 0.67167(11) 0.0129(3) Uani 1 1 d . . . . .
N1 N 0.66889(11) 0.23733(13) 0.71036(11) 0.0154(3) Uani 1 1 d . . . . .
H1N H 0.708758 0.256430 0.692264 0.018 Uiso 1 1 calc R U . . .
N2 N 0.36452(12) 0.27794(15) 0.64200(13) 0.0167(4) Uani 1 1 d . . . . .
H2N H 0.345763 0.235491 0.606490 0.020 Uiso 1 1 calc R U . . .
N3 N 0.35501(12) 0.44311(14) 0.62655(12) 0.0156(4) Uani 1 1 d . . . . .
H3N H 0.344577 0.492867 0.597846 0.019 Uiso 1 1 calc R U . . .
N4 N 0.65561(11) 0.52575(13) 0.72841(11) 0.0156(3) Uani 1 1 d . . . . .
H4N H 0.695476 0.514629 0.707222 0.019 Uiso 1 1 calc R U . . .
N5 N 0.59860(12) 0.57622(14) 0.84912(12) 0.0195(4) Uani 1 1 d . . . . .
H5A H 0.576911 0.543166 0.813515 0.023 Uiso 1 1 calc R U . . .
H5B H 0.586564 0.626632 0.834416 0.023 Uiso 1 1 calc R U . . .
N9 N 0.63142(11) 0.26422(13) 0.84075(11) 0.0170(3) Uani 1 1 d . . . . .
H9N H 0.671315 0.285968 0.877506 0.020 Uiso 1 1 calc R U . . .
C1 C 0.57257(14) 0.26456(15) 0.87503(13) 0.0182(4) Uani 1 1 d . . . . .
H1A H 0.572691 0.214998 0.902442 0.022 Uiso 1 1 calc R U . . .
H1B H 0.528582 0.267355 0.838084 0.022 Uiso 1 1 calc R U . . .
C2 C 0.57568(12) 0.41176(15) 0.89478(13) 0.0153(4) Uani 1 1 d . . . . .
C3 C 0.58223(13) 0.47702(15) 0.94161(13) 0.0171(4) Uani 1 1 d . . . . .
C4 C 0.59326(14) 0.46455(17) 1.01469(13) 0.0201(4) Uani 1 1 d . . . . .
H4 H 0.598940 0.509141 1.045551 0.024 Uiso 1 1 calc R U . . .
C5 C 0.59620(13) 0.38894(17) 1.04380(13) 0.0207(5) Uani 1 1 d . . . . .
C6 C 0.58834(14) 0.32478(17) 0.99728(13) 0.0190(4) Uani 1 1 d . . . . .
H6 H 0.589629 0.272608 1.016060 0.023 Uiso 1 1 calc R U . . .
C7 C 0.57863(13) 0.33464(15) 0.92380(14) 0.0170(4) Uani 1 1 d . . . . .
C8 C 0.60686(15) 0.3760(2) 1.12305(13) 0.0286(6) Uani 1 1 d . . . . .
H8A H 0.651988 0.396953 1.148059 0.043 Uiso 1 1 calc R U . . .
H8B H 0.604896 0.319129 1.132746 0.043 Uiso 1 1 calc R U . . .
H8C H 0.570586 0.403551 1.139658 0.043 Uiso 1 1 calc R U . . .
C9 C 0.65321(15) 0.18327(16) 0.82465(14) 0.0199(4) Uani 1 1 d . . . . .
H9 H 0.611426 0.152472 0.800087 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6896(2) 0.1392(2) 0.89270(16) 0.0297(6) Uani 1 1 d . . . . .
H10A H 0.656475 0.130734 0.922506 0.036 Uiso 1 1 calc R U . . .
H10B H 0.727701 0.172460 0.920104 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7188(2) 0.0585(2) 0.87723(18) 0.0372(8) Uani 1 1 d . . . . .
H11A H 0.743924 0.033784 0.922494 0.045 Uiso 1 1 calc R U . . .
H11B H 0.680409 0.022871 0.854331 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7674(2) 0.0690(2) 0.82840(18) 0.0339(7) Uani 1 1 d . . . . .
H12A H 0.807519 0.101582 0.852548 0.041 Uiso 1 1 calc R U . . .
H12B H 0.784615 0.016613 0.817440 0.041 Uiso 1 1 calc R U . . .
C13 C 0.72934(16) 0.10950(18) 0.75965(16) 0.0245(5) Uani 1 1 d . . . . .
H13A H 0.690615 0.075489 0.734611 0.029 Uiso 1 1 calc R U . . .
H13B H 0.761111 0.116352 0.728146 0.029 Uiso 1 1 calc R U . . .
C14 C 0.70149(14) 0.19030(17) 0.77459(13) 0.0189(4) Uani 1 1 d . . . . .
H14 H 0.742211 0.221701 0.800891 0.023 Uiso 1 1 calc R U . . .
C15 C 0.62653(13) 0.19109(14) 0.64983(13) 0.0156(4) Uani 1 1 d . . . . .
H15A H 0.654616 0.147122 0.638077 0.019 Uiso 1 1 calc R U . . .
H15B H 0.613152 0.225878 0.607525 0.019 Uiso 1 1 calc R U . . .
C16 C 0.56277(14) 0.15765(15) 0.66633(15) 0.0167(4) Uani 1 1 d . . . . .
C17 C 0.55236(17) 0.07608(17) 0.6695(2) 0.0279(6) Uani 1 1 d . . . . .
H17 H 0.585751 0.041145 0.658921 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4953(2) 0.04422(19) 0.6875(3) 0.0402(9) Uani 1 1 d . . . . .
C19 C 0.44554(19) 0.09589(19) 0.7001(2) 0.0355(8) Uani 1 1 d . . . . .
H19 H 0.405696 0.074924 0.711966 0.043 Uiso 1 1 calc R U . . .
C20 C 0.45284(15) 0.17826(16) 0.69589(16) 0.0207(5) Uani 1 1 d . . . . .
C21 C 0.51228(14) 0.20934(15) 0.67961(15) 0.0154(4) Uani 1 1 d . . . . .
C22 C 0.4872(3) -0.0447(2) 0.6921(5) 0.079(2) Uani 1 1 d . . . . .
H22A H 0.513943 -0.071062 0.662549 0.118 Uiso 1 1 calc R U . . .
H22B H 0.438447 -0.058915 0.675043 0.118 Uiso 1 1 calc R U . . .
H22C H 0.504069 -0.061822 0.741666 0.118 Uiso 1 1 calc R U . . .
C23 C 0.39890(14) 0.23397(17) 0.70737(15) 0.0203(4) Uani 1 1 d . . . . .
H23A H 0.363752 0.203709 0.724528 0.024 Uiso 1 1 calc R U . . .
H23B H 0.420250 0.272462 0.744895 0.024 Uiso 1 1 calc R U . . .
C24 C 0.30203(13) 0.31874(16) 0.65360(14) 0.0188(4) Uani 1 1 d . . . . .
H24 H 0.310346 0.330597 0.705589 0.023 Uiso 1 1 calc R U . . .
C25 C 0.23717(15) 0.26668(19) 0.6323(2) 0.0262(6) Uani 1 1 d . . . . .
H25A H 0.228363 0.253165 0.581161 0.031 Uiso 1 1 calc R U . . .
H25B H 0.244982 0.216626 0.659842 0.031 Uiso 1 1 calc R U . . .
C26 C 0.17428(16) 0.3088(2) 0.6461(2) 0.0350(7) Uani 1 1 d . . . . .
H26A H 0.132786 0.275745 0.628133 0.042 Uiso 1 1 calc R U . . .
H26B H 0.180387 0.315795 0.698067 0.042 Uiso 1 1 calc R U . . .
C27 C 0.16381(15) 0.38913(19) 0.6100(2) 0.0310(7) Uani 1 1 d . . . . .
H27A H 0.125007 0.416749 0.623104 0.037 Uiso 1 1 calc R U . . .
H27B H 0.151538 0.381673 0.557743 0.037 Uiso 1 1 calc R U . . .
C28 C 0.22888(15) 0.44063(19) 0.6315(2) 0.0260(6) Uani 1 1 d . . . . .
H28A H 0.239214 0.452165 0.683160 0.031 Uiso 1 1 calc R U . . .
H28B H 0.221241 0.491618 0.605441 0.031 Uiso 1 1 calc R U . . .
C29 C 0.29001(12) 0.39653(15) 0.61393(14) 0.0167(4) Uani 1 1 d . . . . .
H29 H 0.276368 0.383589 0.561986 0.020 Uiso 1 1 calc R U . . .
C30 C 0.38416(13) 0.46703(16) 0.70220(13) 0.0171(4) Uani 1 1 d . . . . .
H30A H 0.408257 0.421493 0.729696 0.021 Uiso 1 1 calc R U . . .
H30B H 0.346523 0.483832 0.723938 0.021 Uiso 1 1 calc R U . . .
C31 C 0.43374(13) 0.53418(15) 0.70423(13) 0.0155(4) Uani 1 1 d . . . . .
C32 C 0.41695(15) 0.61161(16) 0.71896(17) 0.0240(5) Uani 1 1 d . . . . .
H32 H 0.374894 0.620970 0.732094 0.029 Uiso 1 1 calc R U . . .
C33 C 0.45989(16) 0.67569(16) 0.71503(19) 0.0280(6) Uani 1 1 d . . . . .
C34 C 0.52155(15) 0.66021(16) 0.69562(17) 0.0238(5) Uani 1 1 d . . . . .
H34 H 0.551037 0.703183 0.691496 0.029 Uiso 1 1 calc R U . . .
C35 C 0.54099(14) 0.58289(14) 0.68209(14) 0.0166(4) Uani 1 1 d . . . . .
C36 C 0.49627(13) 0.51913(14) 0.68585(14) 0.0137(4) Uani 1 1 d . . . . .
C37 C 0.4390(2) 0.7591(2) 0.7282(3) 0.0447(10) Uani 1 1 d . . . . .
H37A H 0.473473 0.782216 0.767913 0.067 Uiso 1 1 calc R U . . .
H37B H 0.394047 0.758125 0.740004 0.067 Uiso 1 1 calc R U . . .
H37C H 0.435747 0.791063 0.685302 0.067 Uiso 1 1 calc R U . . .
C38 C 0.60860(13) 0.56537(15) 0.66601(13) 0.0166(4) Uani 1 1 d . . . . .
H38A H 0.629857 0.615311 0.654989 0.020 Uiso 1 1 calc R U . . .
H38B H 0.601461 0.530377 0.623800 0.020 Uiso 1 1 calc R U . . .
C39 C 0.68918(13) 0.58443(16) 0.78425(13) 0.0174(4) Uani 1 1 d . . . . .
H39 H 0.670008 0.637978 0.768291 0.021 Uiso 1 1 calc R U . . .
C40 C 0.76719(14) 0.58707(18) 0.79047(15) 0.0227(5) Uani 1 1 d . . . . .
H40A H 0.787040 0.533808 0.803685 0.027 Uiso 1 1 calc R U . . .
H40B H 0.775437 0.601106 0.743628 0.027 Uiso 1 1 calc R U . . .
C41 C 0.80361(19) 0.6474(2) 0.84613(17) 0.0336(7) Uani 1 1 d . . . . .
H41A H 0.853660 0.647487 0.848803 0.040 Uiso 1 1 calc R U . . .
H41B H 0.785404 0.701207 0.832286 0.040 Uiso 1 1 calc R U . . .
C42 C 0.7915(2) 0.6257(3) 0.91858(17) 0.0378(8) Uani 1 1 d . . . . .
H42A H 0.814627 0.664956 0.954596 0.045 Uiso 1 1 calc R U . . .
H42B H 0.811647 0.572903 0.933328 0.045 Uiso 1 1 calc R U . . .
C43 C 0.71393(19) 0.6244(2) 0.91457(16) 0.0321(7) Uani 1 1 d . . . . .
H43A H 0.706837 0.608164 0.961355 0.039 Uiso 1 1 calc R U . . .
H43B H 0.695099 0.678633 0.904315 0.039 Uiso 1 1 calc R U . . .
C44 C 0.67453(14) 0.56784(16) 0.85727(14) 0.0189(4) Uani 1 1 d . . . . .
H44 H 0.688461 0.512138 0.871699 0.023 Uiso 1 1 calc R U . . .
C45 C 0.57040(16) 0.55978(17) 0.91311(15) 0.0225(5) Uani 1 1 d . . . . .
H45A H 0.591811 0.597323 0.951450 0.027 Uiso 1 1 calc R U . . .
H45B H 0.520183 0.570279 0.900117 0.027 Uiso 1 1 calc R U . . .
O4 O 0.65307(9) 0.38631(11) 0.63529(9) 0.0162(3) Uani 1 1 d . . . . .
O5 O 0.55601(7) 0.36899(15) 0.54926(7) 0.0151(2) Uani 1 1 d . . . . .
O6 O 0.65604(7) 0.36944(17) 0.52144(8) 0.0173(3) Uani 1 1 d . . . . .
C46 C 0.62265(10) 0.37524(15) 0.56993(11) 0.0134(4) Uani 1 1 d . . . . .
O1W O 0.72876(10) 0.38374(13) 0.79883(12) 0.0277(5) Uani 1 1 d . . . . .
H1WA H 0.753485 0.355335 0.779335 0.042 Uiso 1 1 d R U . . .
H1WB H 0.734036 0.369806 0.841341 0.042 Uiso 1 1 d R U . . .
O1M O 0.77059(15) 0.33279(19) 0.93413(15) 0.0428(7) Uani 1 1 d . . . . .
H1MA H 0.807634 0.306767 0.942233 0.064 Uiso 1 1 d R U . . .
C1M C 0.7699(2) 0.3820(3) 0.9935(2) 0.0491(12) Uani 1 1 d . . . . .
H1M1 H 0.816740 0.400885 1.014803 0.074 Uiso 1 1 calc R U . . .
H1M2 H 0.753038 0.351526 1.028847 0.074 Uiso 1 1 calc R U . . .
H1M3 H 0.739480 0.427434 0.977734 0.074 Uiso 1 1 calc R U . . .
O2MA O 0.8742(3) 0.2282(4) 0.9722(3) 0.0350(12) Uiso 0.5 1 d D . P A 1
H2MA H 0.888193 0.261664 1.004762 0.052 Uiso 0.5 1 d R U P A 1
C2MA C 0.9250(6) 0.2208(11) 0.9327(7) 0.082(4) Uiso 0.5 1 d D . P A 1
H2M1 H 0.940192 0.273662 0.922032 0.124 Uiso 0.5 1 calc R U P A 1
H2M2 H 0.905441 0.192568 0.888132 0.124 Uiso 0.5 1 calc R U P A 1
H2M3 H 0.964534 0.191050 0.960728 0.124 Uiso 0.5 1 calc R U P A 1
O2MB O 0.8900(6) 0.2486(6) 0.9721(6) 0.0289(19) Uiso 0.25 1 d D . P B 2
H2MB H 0.915467 0.249976 1.013585 0.043 Uiso 0.25 1 calc R U P B 2
C2MB C 0.8525(14) 0.1763(11) 0.9617(18) 0.082(4) Uiso 0.25 1 d D . P B 2
H2M4 H 0.851291 0.153922 1.008086 0.124 Uiso 0.25 1 calc R U P B 2
H2M5 H 0.875071 0.138788 0.936109 0.124 Uiso 0.25 1 calc R U P B 2
H2M6 H 0.805373 0.186377 0.933914 0.124 Uiso 0.25 1 calc R U P B 2
O6MA O 0.4724(7) 0.8590(11) 0.9316(7) 0.031(3) Uiso 0.15 1 d D . P C 2
H6MA H 0.445995 0.851289 0.958743 0.046 Uiso 0.15 1 d R U P C 2
C6MA C 0.434(3) 0.886(4) 0.8639(15) 0.100(18) Uiso 0.15 1 d D . P C 2
H6M1 H 0.394866 0.917232 0.869479 0.150 Uiso 0.15 1 calc R U P C 2
H6M2 H 0.417938 0.839994 0.833251 0.150 Uiso 0.15 1 calc R U P C 2
H6M3 H 0.464107 0.918576 0.842097 0.150 Uiso 0.15 1 calc R U P C 2
O7 O 0.44504(12) 0.22867(13) 0.53090(13) 0.0189(4) Uani 0.5 1 d D . P D 1
O8 O 0.4341(4) 0.1026(3) 0.4992(4) 0.0416(14) Uani 0.5 1 d D U P D 1
O9 O 0.3470(3) 0.1653(4) 0.5249(4) 0.0394(14) Uani 0.5 1 d D U P D 1
N6 N 0.4092(3) 0.1653(2) 0.5196(4) 0.0290(12) Uani 0.5 1 d D U P D 1
O5W O 0.2588(3) 0.6501(4) 0.5798(3) 0.0367(11) Uani 0.5 1 d . . P E 1
H5W1 H 0.285201 0.626811 0.558490 0.055 Uiso 0.5 1 d R U P E 1
H5W2 H 0.219821 0.629426 0.563082 0.055 Uiso 0.5 1 d R U P E 1
O6W O 0.2951(6) 0.8586(9) 0.5915(6) 0.041(2) Uiso 0.25 1 d . . P F 1
O10W O 0.7685(3) 0.5442(5) 0.6095(3) 0.0769(19) Uani 0.75 1 d . . P G 1
H10W H 0.726356 0.555858 0.598550 0.115 Uiso 0.75 1 d R U P G 1
H1W0 H 0.769894 0.495560 0.599542 0.115 Uiso 0.75 1 d R U P G 1
O2W O 0.44504(12) 0.22867(13) 0.53090(13) 0.0189(4) Uani 0.5 1 d . . P D 2
H2W1 H 0.485718 0.212302 0.536683 0.028 Uiso 0.5 1 d R U P D 2
H2W2 H 0.423466 0.198739 0.552403 0.028 Uiso 0.5 1 d R U P D 2
O3M O 0.3488(4) 0.1136(3) 0.5299(4) 0.0444(15) Uani 0.5 1 d D U P H 2
H3M H 0.319160 0.100808 0.552024 0.067 Uiso 0.5 1 d R U P H 2
C3M C 0.3861(5) 0.0446(5) 0.5191(6) 0.058(2) Uani 0.5 1 d D U P H 2
H3M1 H 0.372592 0.029322 0.468797 0.087 Uiso 0.5 1 calc R U P H 2
H3M2 H 0.375703 0.001131 0.548400 0.087 Uiso 0.5 1 calc R U P H 2
H3M3 H 0.435662 0.055863 0.532751 0.087 Uiso 0.5 1 calc R U P H 2
O10X O 0.7515(15) 0.5397(17) 0.5672(16) 0.077(7) Uiso 0.2 1 d . . P I 2
O4MA O 0.2804(3) 0.8074(3) 0.5989(3) 0.0674(16) Uani 0.5 1 d D U P J 4
H4MA H 0.240077 0.825423 0.592345 0.101 Uiso 0.5 1 d R U P J 4
C4MA C 0.2775(7) 0.7244(4) 0.5862(9) 0.080(3) Uani 0.5 1 d D U P J 4
H4M1 H 0.231495 0.709979 0.557914 0.120 Uiso 0.5 1 calc R U P J 4
H4M2 H 0.287172 0.696049 0.631755 0.120 Uiso 0.5 1 calc R U P J 4
H4M3 H 0.311996 0.709797 0.560175 0.120 Uiso 0.5 1 calc R U P J 4
O7W O 0.3145(2) 0.9180(3) 0.7134(3) 0.0450(9) Uani 0.75 1 d . . P K 4
H7W1 H 0.335369 0.905859 0.755049 0.067 Uiso 0.75 1 d R U P K 4
H7W2 H 0.313722 0.875699 0.690027 0.067 Uiso 0.75 1 d R U P K 4
O10 O 0.44573(13) 0.50563(13) 0.53148(13) 0.0202(4) Uani 0.5 1 d D . P D 1
O11 O 0.4409(3) 0.6322(3) 0.5033(4) 0.0359(13) Uani 0.5 1 d D U P D 1
O12 O 0.3486(2) 0.5676(4) 0.5197(3) 0.0307(11) Uani 0.5 1 d D U P D 1
N7 N 0.4120(2) 0.5699(2) 0.5190(3) 0.0194(9) Uani 0.5 1 d D U P D 1
O6MB O 0.4832(13) 0.9099(16) 0.9281(15) 0.065(7) Uiso 0.15 1 d D . P L 1
H6MB H 0.520264 0.924860 0.919134 0.097 Uiso 0.15 1 calc R U P L 1
C6MB C 0.4277(17) 0.956(2) 0.888(2) 0.066(10) Uiso 0.15 1 d D . P L 1
H6M4 H 0.411417 0.992239 0.919733 0.100 Uiso 0.15 1 calc R U P L 1
H6M5 H 0.390010 0.920681 0.864470 0.100 Uiso 0.15 1 calc R U P L 1
H6M6 H 0.443458 0.986458 0.851886 0.100 Uiso 0.15 1 calc R U P L 1
O3W O 0.44573(13) 0.50563(13) 0.53148(13) 0.0202(4) Uani 0.5 1 d . . P D 2
H3W1 H 0.447605 0.538537 0.564417 0.030 Uiso 0.5 1 d R U P D 2
H3W2 H 0.479954 0.512588 0.513826 0.030 Uiso 0.5 1 d R U P D 2
O4W O 0.3534(19) 0.632(2) 0.5260(19) 0.087(11) Uiso 0.15 1 d . . P M 2
O5MA O 0.3851(7) 0.7723(8) 0.5376(8) 0.0368(15) Uiso 0.25 1 d D . P N 3
H5MA H 0.348454 0.754546 0.545782 0.055 Uiso 0.25 1 d R U P N 3
C5MA C 0.4218(17) 0.7088(16) 0.5162(19) 0.091(6) Uiso 0.25 1 d D . P N 3
H5M4 H 0.453346 0.729654 0.489113 0.136 Uiso 0.25 1 calc R U P N 3
H5M5 H 0.389158 0.672059 0.486297 0.136 Uiso 0.25 1 calc R U P N 3
H5M6 H 0.448248 0.680719 0.558414 0.136 Uiso 0.25 1 calc R U P N 3
O4MB O 0.2804(3) 0.8074(3) 0.5989(3) 0.0674(16) Uani 0.25 1 d D . P O 3
H4MB H 0.237487 0.806104 0.582225 0.101 Uiso 0.25 1 calc R U P O 3
C4MB C 0.2986(15) 0.8782(10) 0.6389(14) 0.083(7) Uiso 0.25 1 d D . P O 3
H4M4 H 0.326698 0.865043 0.686435 0.124 Uiso 0.25 1 calc R U P O 3
H4M5 H 0.256594 0.905641 0.643216 0.124 Uiso 0.25 1 calc R U P O 3
H4M6 H 0.324897 0.912716 0.614576 0.124 Uiso 0.25 1 calc R U P O 3
O8W O 0.4077(12) 0.9252(14) 0.8413(13) 0.088(6) Uiso 0.25 1 d . . P P 3
O9W O 0.485(2) 1.033(3) 0.872(2) 0.099(12) Uiso 0.15 1 d . . P Q 3
O5MC O 0.4531(8) 0.8183(9) 0.5463(8) 0.0368(15) Uiso 0.2 1 d D . P R -1
H5MC H 0.450513 0.773430 0.527041 0.055 Uiso 0.2 1 calc R U P R -1
C5MC C 0.5024(17) 0.865(3) 0.5240(18) 0.091(6) Uiso 0.2 1 d D . P R -1
H5M1 H 0.484363 0.918305 0.512742 0.136 Uiso 0.2 1 calc R U P R -1
H5M2 H 0.512332 0.840674 0.481441 0.136 Uiso 0.2 1 calc R U P R -1
H5M3 H 0.544807 0.866895 0.562090 0.136 Uiso 0.2 1 calc R U P R -1
O5MB O 0.3997(8) 0.7839(10) 0.5370(10) 0.0368(15) Uiso 0.2 1 d D . P S -2
H5MB H 0.395529 0.734385 0.537574 0.055 Uiso 0.2 1 calc R U P S -2
C5MB C 0.4633(15) 0.804(3) 0.520(3) 0.091(6) Uiso 0.2 1 d D . P S -2
H5M7 H 0.457153 0.852359 0.491140 0.136 Uiso 0.2 1 calc R U P S -2
H5M8 H 0.477115 0.760368 0.492731 0.136 Uiso 0.2 1 calc R U P S -2
H5M9 H 0.499058 0.812359 0.563807 0.136 Uiso 0.2 1 calc R U P S -2
O13 O 0.5868(3) 0.8694(4) 0.8603(3) 0.0942(16) Uani 1 1 d . . . . .
O14 O 0.5690(2) 0.7397(2) 0.8766(2) 0.0564(9) Uani 1 1 d . . . . .
O15 O 0.6365(4) 0.7816(4) 0.8102(3) 0.106(2) Uani 1 1 d . . . . .
N8 N 0.5986(3) 0.7978(3) 0.8496(3) 0.0638(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O2 103.68(8) . . ?
O1 Eu1 O4 149.30(6) . . ?
O2 Eu1 O4 92.99(7) . . ?
O1 Eu1 O3 77.70(7) . . ?
O2 Eu1 O3 68.24(5) . . ?
O4 Eu1 O3 85.07(7) . . ?
O1 Eu1 O1W 95.02(8) . . ?
O2 Eu1 O1W 149.40(7) . . ?
O4 Eu1 O1W 82.31(7) . . ?
O3 Eu1 O1W 140.55(7) . . ?
O1 Eu1 N1 138.73(7) . . ?
O2 Eu1 N1 75.36(7) . . ?
O4 Eu1 N1 70.16(6) . . ?
O3 Eu1 N1 134.45(7) . . ?
O1W Eu1 N1 74.61(7) . . ?
O1 Eu1 N9 73.47(7) . . ?
O2 Eu1 N9 88.46(7) . . ?
O4 Eu1 N9 133.43(6) . . ?
O3 Eu1 N9 137.10(7) . . ?
O1W Eu1 N9 73.77(7) . . ?
N1 Eu1 N9 65.27(7) . . ?
O1 Eu1 N4 81.93(7) . . ?
O2 Eu1 N4 138.04(7) . . ?
O4 Eu1 N4 68.67(6) . . ?
O3 Eu1 N4 72.69(7) . . ?
O1W Eu1 N4 67.90(7) . . ?
N1 Eu1 N4 126.82(7) . . ?
N9 Eu1 N4 131.89(6) . . ?
O1 Eu1 Eu2 102.04(5) . . ?
O2 Eu1 Eu2 36.59(5) . . ?
O4 Eu1 Eu2 76.34(4) . . ?
O3 Eu1 Eu2 35.57(5) . . ?
O1W Eu1 Eu2 158.51(6) . . ?
N1 Eu1 Eu2 100.00(5) . . ?
N9 Eu1 Eu2 123.53(5) . . ?
N4 Eu1 Eu2 101.46(4) . . ?
O3 Eu2 O5 78.03(7) . . ?
O3 Eu2 O2 66.59(5) . . ?
O5 Eu2 O2 77.96(7) . . ?
O3 Eu2 O6 141.90(8) . 2_656 ?
O5 Eu2 O6 116.19(5) . 2_656 ?
O2 Eu2 O6 147.88(8) . 2_656 ?
O3 Eu2 O5 128.00(7) . 2_656 ?
O5 Eu2 O5 63.41(6) . 2_656 ?
O2 Eu2 O5 130.19(7) . 2_656 ?
O6 Eu2 O5 52.81(5) 2_656 2_656 ?
O3 Eu2 O2W 139.80(7) . . ?
O5 Eu2 O2W 82.04(8) . . ?
O2 Eu2 O2W 75.34(8) . . ?
O6 Eu2 O2W 78.30(8) 2_656 . ?
O5 Eu2 O2W 69.51(8) 2_656 . ?
O3 Eu2 O7 139.80(7) . . ?
O5 Eu2 O7 82.04(8) . . ?
O2 Eu2 O7 75.34(8) . . ?
O6 Eu2 O7 78.30(8) 2_656 . ?
O5 Eu2 O7 69.51(8) 2_656 . ?
O3 Eu2 O3W 72.52(8) . . ?
O5 Eu2 O3W 79.22(8) . . ?
O2 Eu2 O3W 136.31(8) . . ?
O6 Eu2 O3W 75.81(9) 2_656 . ?
O5 Eu2 O3W 67.30(8) 2_656 . ?
O2W Eu2 O3W 136.81(5) . . ?
O3 Eu2 O10 72.52(8) . . ?
O5 Eu2 O10 79.22(8) . . ?
O2 Eu2 O10 136.31(8) . . ?
O6 Eu2 O10 75.81(9) 2_656 . ?
O5 Eu2 O10 67.30(8) 2_656 . ?
O7 Eu2 O10 136.81(5) . . ?
O3 Eu2 N3 76.09(7) . . ?
O5 Eu2 N3 146.79(8) . . ?
O2 Eu2 N3 109.71(8) . . ?
O6 Eu2 N3 75.00(7) 2_656 . ?
O5 Eu2 N3 119.91(7) 2_656 . ?
O2W Eu2 N3 131.05(7) . . ?
O7 Eu2 N3 131.05(7) . . ?
O3W Eu2 N3 73.42(8) . . ?
O10 Eu2 N3 73.42(8) . . ?
O3 Eu2 N2 104.93(8) . . ?
O5 Eu2 N2 144.43(8) . . ?
O2 Eu2 N2 71.37(7) . . ?
O6 Eu2 N2 83.75(7) 2_656 . ?
O5 Eu2 N2 126.85(7) 2_656 . ?
O2W Eu2 N2 73.24(8) . . ?
O7 Eu2 N2 73.24(8) . . ?
O3W Eu2 N2 136.02(8) . . ?
O10 Eu2 N2 136.02(8) . . ?
N3 Eu2 N2 63.75(7) . . ?
O3 Eu2 C46 140.05(7) . 2_656 ?
O5 Eu2 C46 89.95(6) . 2_656 ?
O2 Eu2 C46 147.96(7) . 2_656 ?
O6 Eu2 C46 26.25(5) 2_656 2_656 ?
O5 Eu2 C46 26.65(5) 2_656 2_656 ?
O2W Eu2 C46 73.65(7) . 2_656 ?
O7 Eu2 C46 73.65(7) . 2_656 ?
O3W Eu2 C46 67.82(8) . 2_656 ?
O10 Eu2 C46 67.82(8) . 2_656 ?
N3 Eu2 C46 96.69(7) . 2_656 ?
N2 Eu2 C46 106.63(7) . 2_656 ?
C2 O1 Eu1 136.56(16) . . ?
C21 O2 Eu1 128.40(17) . . ?
C21 O2 Eu2 121.59(17) . . ?
Eu1 O2 Eu2 108.83(8) . . ?
C36 O3 Eu2 124.22(16) . . ?
C36 O3 Eu1 127.07(16) . . ?
Eu2 O3 Eu1 108.63(8) . . ?
C14 N1 C15 115.4(2) . . ?
C14 N1 Eu1 114.69(15) . . ?
C15 N1 Eu1 112.98(14) . . ?
C14 N1 H1N 104.0 . . ?
C15 N1 H1N 104.0 . . ?
Eu1 N1 H1N 104.0 . . ?
C23 N2 C24 109.4(2) . . ?
C23 N2 Eu2 116.76(16) . . ?
C24 N2 Eu2 116.12(16) . . ?
C23 N2 H2N 104.3 . . ?
C24 N2 H2N 104.3 . . ?
Eu2 N2 H2N 104.3 . . ?
C29 N3 C30 114.8(2) . . ?
C29 N3 Eu2 109.83(15) . . ?
C30 N3 Eu2 110.08(16) . . ?
C29 N3 H3N 107.3 . . ?
C30 N3 H3N 107.3 . . ?
Eu2 N3 H3N 107.3 . . ?
C38 N4 C39 111.7(2) . . ?
C38 N4 Eu1 107.98(14) . . ?
C39 N4 Eu1 132.53(15) . . ?
C38 N4 H4N 99.1 . . ?
C39 N4 H4N 99.1 . . ?
Eu1 N4 H4N 99.1 . . ?
C44 N5 C45 118.1(2) . . ?
C44 N5 H5A 107.8 . . ?
C45 N5 H5A 107.8 . . ?
C44 N5 H5B 107.8 . . ?
C45 N5 H5B 107.8 . . ?
H5A N5 H5B 107.1 . . ?
C1 N9 C9 113.7(2) . . ?
C1 N9 Eu1 109.23(14) . . ?
C9 N9 Eu1 117.22(15) . . ?
C1 N9 H9N 105.2 . . ?
C9 N9 H9N 105.2 . . ?
Eu1 N9 H9N 105.2 . . ?
N9 C1 C7 109.5(2) . . ?
N9 C1 H1A 109.8 . . ?
C7 C1 H1A 109.8 . . ?
N9 C1 H1B 109.8 . . ?
C7 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
O1 C2 C3 121.1(2) . . ?
O1 C2 C7 120.6(2) . . ?
C3 C2 C7 118.3(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 C45 119.1(2) . . ?
C2 C3 C45 120.5(2) . . ?
C5 C4 C3 122.1(2) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 117.6(2) . . ?
C4 C5 C8 121.7(3) . . ?
C6 C5 C8 120.7(3) . . ?
C5 C6 C7 122.1(2) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 119.8(2) . . ?
C6 C7 C1 121.1(2) . . ?
C2 C7 C1 119.1(2) . . ?
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 C14 108.9(2) . . ?
N9 C9 C10 111.5(2) . . ?
C14 C9 C10 110.0(2) . . ?
N9 C9 H9 108.8 . . ?
C14 C9 H9 108.8 . . ?
C10 C9 H9 108.8 . . ?
C9 C10 C11 112.6(3) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 110.4(3) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 109.6(3) . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 C14 111.2(2) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N1 C14 C13 115.1(2) . . ?
N1 C14 C9 110.9(2) . . ?
C13 C14 C9 111.5(2) . . ?
N1 C14 H14 106.2 . . ?
C13 C14 H14 106.2 . . ?
C9 C14 H14 106.2 . . ?
N1 C15 C16 112.3(2) . . ?
N1 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C21 118.8(3) . . ?
C17 C16 C15 121.6(2) . . ?
C21 C16 C15 119.6(2) . . ?
C18 C17 C16 122.4(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 118.2(3) . . ?
C17 C18 C22 120.4(3) . . ?
C19 C18 C22 121.3(3) . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 C23 121.8(3) . . ?
C21 C20 C23 118.9(2) . . ?
O2 C21 C20 119.1(2) . . ?
O2 C21 C16 121.1(2) . . ?
C20 C21 C16 119.7(2) . . ?
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 . . ?
N2 C23 C20 112.9(2) . . ?
N2 C23 H23A 109.0 . . ?
C20 C23 H23A 109.0 . . ?
N2 C23 H23B 109.0 . . ?
C20 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N2 C24 C29 111.0(2) . . ?
N2 C24 C25 112.3(2) . . ?
C29 C24 C25 110.0(2) . . ?
N2 C24 H24 107.8 . . ?
C29 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C26 C25 C24 111.4(3) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 111.2(3) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 111.6(3) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 109.5(2) . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
N3 C29 C24 110.6(2) . . ?
N3 C29 C28 114.7(2) . . ?
C24 C29 C28 110.1(2) . . ?
N3 C29 H29 107.0 . . ?
C24 C29 H29 107.0 . . ?
C28 C29 H29 107.0 . . ?
N3 C30 C31 109.0(2) . . ?
N3 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
N3 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C36 119.7(2) . . ?
C32 C31 C30 121.4(2) . . ?
C36 C31 C30 118.8(2) . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 117.8(3) . . ?
C32 C33 C37 120.9(3) . . ?
C34 C33 C37 121.3(3) . . ?
C33 C34 C35 121.7(3) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C36 119.3(3) . . ?
C34 C35 C38 122.0(2) . . ?
C36 C35 C38 118.6(2) . . ?
O3 C36 C31 120.1(2) . . ?
O3 C36 C35 120.5(2) . . ?
C31 C36 C35 119.4(2) . . ?
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 . . ?
C35 C38 N4 110.1(2) . . ?
C35 C38 H38A 109.6 . . ?
N4 C38 H38A 109.6 . . ?
C35 C38 H38B 109.6 . . ?
N4 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
N4 C39 C40 110.0(2) . . ?
N4 C39 C44 113.0(2) . . ?
C40 C39 C44 110.6(2) . . ?
N4 C39 H39 107.7 . . ?
C40 C39 H39 107.7 . . ?
C44 C39 H39 107.7 . . ?
C41 C40 C39 111.9(3) . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 109.5(3) . . ?
C42 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C41 C42 C43 110.0(3) . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C42 112.4(3) . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
N5 C44 C43 110.3(2) . . ?
N5 C44 C39 107.6(2) . . ?
C43 C44 C39 111.9(2) . . ?
N5 C44 H44 109.0 . . ?
C43 C44 H44 109.0 . . ?
C39 C44 H44 109.0 . . ?
C3 C45 N5 114.7(2) . . ?
C3 C45 H45A 108.6 . . ?
N5 C45 H45A 108.6 . . ?
C3 C45 H45B 108.6 . . ?
N5 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C46 O4 Eu1 128.07(14) . . ?
C46 O5 Eu2 148.88(13) . . ?
C46 O5 Eu2 94.55(12) . 2_656 ?
Eu2 O5 Eu2 116.51(6) . 2_656 ?
C46 O6 Eu2 95.67(12) . 2_656 ?
O4 C46 O6 122.01(19) . . ?
O4 C46 O5 121.41(19) . . ?
O6 C46 O5 116.58(18) . . ?
O4 C46 Eu2 174.94(18) . 2_656 ?
O6 C46 Eu2 58.08(10) . 2_656 ?
O5 C46 Eu2 58.80(10) . 2_656 ?
Eu1 O1W H1WA 109.7 . . ?
Eu1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.6 . . ?
C1M O1M H1MA 109.6 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C2MA O2MA H2MA 108.3 . . ?
O2MA C2MA H2M1 109.5 . . ?
O2MA C2MA H2M2 109.5 . . ?
H2M1 C2MA H2M2 109.5 . . ?
O2MA C2MA H2M3 109.5 . . ?
H2M1 C2MA H2M3 109.5 . . ?
H2M2 C2MA H2M3 109.5 . . ?
C2MB O2MB H2MB 109.5 . . ?
O2MB C2MB H2M4 109.5 . . ?
O2MB C2MB H2M5 109.5 . . ?
H2M4 C2MB H2M5 109.5 . . ?
O2MB C2MB H2M6 109.5 . . ?
H2M4 C2MB H2M6 109.5 . . ?
H2M5 C2MB H2M6 109.5 . . ?
C6MA O6MA H6MA 110.5 . . ?
O6MA C6MA H6M1 109.5 . . ?
O6MA C6MA H6M2 109.5 . . ?
H6M1 C6MA H6M2 109.5 . . ?
O6MA C6MA H6M3 109.5 . . ?
H6M1 C6MA H6M3 109.5 . . ?
H6M2 C6MA H6M3 109.5 . . ?
N6 O7 Eu2 142.8(3) . . ?
O8 N6 O9 119.2(5) . . ?
O8 N6 O7 120.3(5) . . ?
O9 N6 O7 120.4(5) . . ?
H5W1 O5W H5W2 104.5 . . ?
H10W O10W H1W0 104.8 . . ?
Eu2 O2W H2W1 109.4 . . ?
Eu2 O2W H2W2 109.4 . . ?
H2W1 O2W H2W2 109.6 . . ?
C3M O3M H3M 109.0 . . ?
O3M C3M H3M1 109.5 . . ?
O3M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
O3M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?
C4MA O4MA H4MA 109.5 . . ?
O4MA C4MA H4M1 109.5 . . ?
O4MA C4MA H4M2 109.5 . . ?
H4M1 C4MA H4M2 109.5 . . ?
O4MA C4MA H4M3 109.5 . . ?
H4M1 C4MA H4M3 109.5 . . ?
H4M2 C4MA H4M3 109.5 . . ?
H7W1 O7W H7W2 104.4 . . ?
N7 O10 Eu2 145.3(2) . . ?
O10 N7 O11 120.0(4) . . ?
O10 N7 O12 117.2(4) . . ?
O11 N7 O12 122.8(5) . . ?
C6MB O6MB H6MB 109.5 . . ?
O6MB C6MB H6M4 109.5 . . ?
O6MB C6MB H6M5 109.5 . . ?
H6M4 C6MB H6M5 109.5 . . ?
O6MB C6MB H6M6 109.5 . . ?
H6M4 C6MB H6M6 109.5 . . ?
H6M5 C6MB H6M6 109.5 . . ?
Eu2 O3W H3W1 110.2 . . ?
Eu2 O3W H3W2 110.0 . . ?
H3W1 O3W H3W2 109.0 . . ?
C5MA O5MA H5MA 108.8 . . ?
O5MA C5MA H5M4 109.5 . . ?
O5MA C5MA H5M5 109.5 . . ?
H5M4 C5MA H5M5 109.5 . . ?
O5MA C5MA H5M6 109.5 . . ?
H5M4 C5MA H5M6 109.5 . . ?
H5M5 C5MA H5M6 109.5 . . ?
C4MB O4MB H4MB 109.5 . . ?
O4MB C4MB H4M4 109.5 . . ?
O4MB C4MB H4M5 109.5 . . ?
H4M4 C4MB H4M5 109.5 . . ?
O4MB C4MB H4M6 109.5 . . ?
H4M4 C4MB H4M6 109.5 . . ?
H4M5 C4MB H4M6 109.5 . . ?
C5MC O5MC H5MC 109.5 . . ?
O5MC C5MC H5M1 109.5 . . ?
O5MC C5MC H5M2 109.5 . . ?
H5M1 C5MC H5M2 109.5 . . ?
O5MC C5MC H5M3 109.5 . . ?
H5M1 C5MC H5M3 109.5 . . ?
H5M2 C5MC H5M3 109.5 . . ?
C5MB O5MB H5MB 109.5 . . ?
O5MB C5MB H5M7 109.5 . . ?
O5MB C5MB H5M8 109.5 . . ?
H5M7 C5MB H5M8 109.5 . . ?
O5MB C5MB H5M9 109.5 . . ?
H5M7 C5MB H5M9 109.5 . . ?
H5M8 C5MB H5M9 109.5 . . ?
O15 N8 O13 119.0(6) . . ?
O15 N8 O14 119.0(5) . . ?
O13 N8 O14 121.9(6) . . ?
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 2.2740(18) . ?
Eu1 O2 2.313(2) . ?
Eu1 O4 2.3649(18) . ?
Eu1 O3 2.381(2) . ?
Eu1 O1W 2.435(2) . ?
Eu1 N1 2.634(2) . ?
Eu1 N9 2.636(2) . ?
Eu1 N4 2.832(2) . ?
Eu1 Eu2 3.8572(10) . ?
Eu2 O3 2.368(2) . ?
Eu2 O5 2.3981(14) . ?
Eu2 O2 2.429(2) . ?
Eu2 O6 2.4621(15) 2_656 ?
Eu2 O5 2.4768(15) 2_656 ?
Eu2 O2W 2.483(2) . ?
Eu2 O7 2.483(2) . ?
Eu2 O3W 2.540(2) . ?
Eu2 O10 2.540(2) . ?
Eu2 N3 2.598(2) . ?
Eu2 N2 2.707(2) . ?
Eu2 C46 2.887(2) 2_656 ?
O1 C2 1.333(3) . ?
O2 C21 1.352(3) . ?
O3 C36 1.343(3) . ?
N1 C14 1.485(3) . ?
N1 C15 1.488(3) . ?
N1 H1N 1.0000 . ?
N2 C23 1.483(4) . ?
N2 C24 1.491(3) . ?
N2 H2N 1.0000 . ?
N3 C29 1.487(3) . ?
N3 C30 1.494(3) . ?
N3 H3N 1.0000 . ?
N4 C38 1.495(3) . ?
N4 C39 1.498(3) . ?
N4 H4N 1.0000 . ?
N5 C44 1.495(4) . ?
N5 C45 1.508(4) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N9 C1 1.487(3) . ?
N9 C9 1.489(3) . ?
N9 H9N 1.0000 . ?
C1 C7 1.499(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.412(3) . ?
C2 C7 1.412(4) . ?
C3 C4 1.394(4) . ?
C3 C45 1.498(4) . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 C8 1.513(3) . ?
C6 C7 1.399(4) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.532(4) . ?
C9 C10 1.533(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.538(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.525(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.524(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 1.0000 . ?
C15 C16 1.499(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.395(4) . ?
C16 C21 1.405(4) . ?
C17 C18 1.382(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(5) . ?
C18 C22 1.514(5) . ?
C19 C20 1.401(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(4) . ?
C20 C23 1.488(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.510(4) . ?
C24 C25 1.537(4) . ?
C24 H24 1.0000 . ?
C25 C26 1.525(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.515(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.535(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.539(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C30 C31 1.500(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.395(4) . ?
C31 C36 1.405(4) . ?
C32 C33 1.394(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(5) . ?
C33 C37 1.507(4) . ?
C34 C35 1.404(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.412(4) . ?
C35 C38 1.490(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.536(4) . ?
C39 C44 1.539(4) . ?
C39 H39 1.0000 . ?
C40 C41 1.531(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.526(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.536(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.528(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O4 C46 1.277(3) . ?
O5 C46 1.299(2) . ?
O6 C46 1.283(3) . ?
O1W H1WA 0.8417 . ?
O1W H1WB 0.8377 . ?
O1M C1M 1.420(5) . ?
O1M H1MA 0.8423 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2MA C2MA 1.4192(14) . ?
O2MA H2MA 0.8413 . ?
C2MA H2M1 0.9800 . ?
C2MA H2M2 0.9800 . ?
C2MA H2M3 0.9800 . ?
O2MB C2MB 1.4197(14) . ?
O2MB H2MB 0.8400 . ?
C2MB H2M4 0.9800 . ?
C2MB H2M5 0.9800 . ?
C2MB H2M6 0.9800 . ?
O6MA C6MA 1.4200(14) . ?
O6MA H6MA 0.8413 . ?
C6MA H6M1 0.9800 . ?
C6MA H6M2 0.9800 . ?
C6MA H6M3 0.9800 . ?
O7 N6 1.275(3) . ?
O8 N6 1.272(3) . ?
O9 N6 1.275(3) . ?
O5W H5W1 0.8431 . ?
O5W H5W2 0.8435 . ?
O10W H10W 0.8414 . ?
O10W H1W0 0.8449 . ?
O2W H2W1 0.8405 . ?
O2W H2W2 0.8382 . ?
O3M C3M 1.425(4) . ?
O3M H3M 0.8417 . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
O4MA C4MA 1.4210(14) . ?
O4MA H4MA 0.8415 . ?
C4MA H4M1 0.9800 . ?
C4MA H4M2 0.9800 . ?
C4MA H4M3 0.9800 . ?
O7W H7W1 0.8388 . ?
O7W H7W2 0.8433 . ?
O10 N7 1.269(2) . ?
O11 N7 1.270(3) . ?
O12 N7 1.273(3) . ?
O6MB C6MB 1.4200(14) . ?
O6MB H6MB 0.8400 . ?
C6MB H6M4 0.9800 . ?
C6MB H6M5 0.9800 . ?
C6MB H6M6 0.9800 . ?
O3W H3W1 0.8394 . ?
O3W H3W2 0.8452 . ?
O5MA C5MA 1.417(8) . ?
O5MA H5MA 0.8421 . ?
C5MA H5M4 0.9800 . ?
C5MA H5M5 0.9800 . ?
C5MA H5M6 0.9800 . ?
O4MB C4MB 1.4202(14) . ?
O4MB H4MB 0.8400 . ?
C4MB H4M4 0.9800 . ?
C4MB H4M5 0.9800 . ?
C4MB H4M6 0.9800 . ?
O5MC C5MC 1.407(8) . ?
O5MC H5MC 0.8400 . ?
C5MC H5M1 0.9800 . ?
C5MC H5M2 0.9800 . ?
C5MC H5M3 0.9800 . ?
O5MB C5MB 1.431(8) . ?
O5MB H5MB 0.8400 . ?
C5MB H5M7 0.9800 . ?
C5MB H5M8 0.9800 . ?
C5MB H5M9 0.9800 . ?
O13 N8 1.256(8) . ?
O14 N8 1.318(7) . ?
O15 N8 1.232(8) . ?
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 H2N O9^a 1.00 1.98 2.914(7) 154.4 . yes
N2 H2N O3M^b 1.00 2.55 3.488(7) 157.0 . yes
N3 H3N O12^a 1.00 1.99 2.928(6) 156.1 . yes
N5 H5A O1 0.91 2.07 2.690(3) 124.5 . yes
N5 H5B O14 0.91 2.14 2.896(4) 140.3 . yes
N9 H9N O1M 1.00 2.17 3.145(4) 165.0 . yes
C29 H29 O6 1.00 2.36 3.105(3) 130.6 2_656 yes
C15 H15A O5W^a 0.99 2.60 3.329(6) 130.2 3_545 yes
C27 H27B O5MA^c 0.99 2.59 3.413(15) 141.0 4_546 yes
C27 H27B O5MB^b 0.99 2.49 3.332(19) 142.3 4_546 yes
C37 H37A O14 0.98 2.58 3.388(6) 140.3 . yes
C43 H43B O15 0.99 2.58 3.460(8) 147.9 . yes
O1W H1WA O7W^d 0.84 2.24 2.722(5) 116.8 3_545 yes
O1W H1WB O1M 0.84 1.87 2.689(4) 164.1 . yes
O2W^b H2W1^b O7^a 0.84 2.15 2.750(5) 128.7 2_656 yes
O2W^b H2W2^b O3M^b 0.84 2.04 2.730(6) 139.1 . yes
O3W^b H3W2^b O10^a 0.84 1.91 2.739(5) 168.1 2_656 yes
O3W^b H3W1^b O4W^b 0.84 2.43 2.80(4) 108.0 . yes
O5W^a H5W1^a O12^a 0.84 1.91 2.746(7) 173.7 . yes
O5W^a H5W2^a O9^a 0.84 1.98 2.560(9) 124.6 4_556 yes
O7W^d H7W2^d O4MA^d 0.84 2.08 2.849(7) 152.3 . yes
O10W^a H10W^a O12^a 0.84 2.42 3.006(8) 127.5 2_656 yes
O10W^a H1W0^a O6W^a 0.84 2.38 3.208(17) 167.9 3_545 yes
O1M H1MA O2MA^a 0.84 1.87 2.684(7) 162.9 . yes
O1M H1MA O2MB^b 0.84 1.88 2.721(11) 173.0 . yes
O2MA^a H2MA^a O14 0.84 2.28 2.876(7) 128.4 4_647 yes
C2MA^a H2M1^a O6MB^a 0.98 2.45 3.40(3) 165.4 3_545 yes
O2MB^b H2MB^b O14 0.84 2.08 2.848(11) 151.7 4_647 yes
O3M^b H3M^b O10X^b 0.84 1.78 2.56(3) 153.1 3_445 yes
O4MA^d H4MA^d O4 0.84 2.34 3.104(5) 150.7 3_455 yes
O4MA^d H4MA^d O6 0.84 2.03 2.776(5) 146.9 3_455 yes
O4MB^c H4MB^c O6 0.84 2.06 2.776(5) 142.8 3_455 yes
C4MB^c H4M5^c O4 0.98 2.06 2.90(3) 141.6 3_455 yes
O5MA^c H5MA^c O4MB^c 0.84 2.10 2.715(14) 129.8 . yes
O6MA^b H6MA^b O2MB^b 0.84 2.11 2.73(2) 129.5 3_455 yes
O6MB^a H6MB^a O13 0.84 2.16 2.80(3) 131.8 . yes
