#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317131.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_4317131
loop_
_publ_author_name
'François Baril-Robert'
'Sarah Petit'
'Guillaume Pilet'
'Guillaume Chastanet'
'Christian Reber'
'Dominique Luneau'
_publ_contact_author_address
; 
Groupe de Cristallographie et Ingénierie Moléculaire
Laboratoire des Multimatériaux et Interfaces
UMR 5615 CNRS-Université Claude Bernard Lyon 1
Bât. Jules Raulin
43 bd du 11 Novembre 1918
69622 Villeurbanne cedex
FRANCE
;
_publ_contact_author_email       guillaume.pilet@univ-lyon1.fr
_publ_contact_author_fax         '(+33)4 72 43 11 60'
_publ_contact_author_name        'Guillaume Pilet'
_publ_contact_author_phone       '(+33)4 72 44 82 20'
_publ_section_title
;
 Site-Selective Lanthanide Doping in a Nonanuclear Yttrium(III) Cluster
 Revealed by Crystal Structures and Luminescence Spectra
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10970
_journal_page_last               10976
_journal_paper_doi               10.1021/ic1011082
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C80 H122 Eu2.916 O42.5 Y6.084'
_chemical_formula_sum            'C80 H122 Eu2.916 O42.5 Y6.084'
_chemical_formula_weight         2747.8
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-06-16
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.2610(6)
_cell_length_b                   19.2610(6)
_cell_length_c                   15.5773(6)
_cell_measurement_reflns_used    34468
_cell_measurement_temperature    290
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     5779.0(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.184
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25123
_diffrn_reflns_theta_full        27.358
_diffrn_reflns_theta_max         27.916
_diffrn_reflns_theta_min         1.307
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.647
_exptl_absorpt_correction_T_max  0.11
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2604.793
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.47
_refine_diff_density_max         3.18
_refine_diff_density_min         -3.82
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1275
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.000256
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.97 -1.13 1.84 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1213
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0750
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3089
_reflns_number_total             6886
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.1947(13)
_oxford_structure_analysis_title 'import in P 4/n'
_cod_data_source_file            ic1011082_si_001_7.cif
_cod_data_source_block           cluster7-Y6.08-Eu2.92
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 4/n '
_cod_database_code               4317131
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y+1/2,x,z
y+1/2,-x,-z
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-z
y,-x+1/2,z
-y,x+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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Eu1 Eu 0.2500 0.2500 0.36052(13) 0.0273 0.864(4) Uani DS T P . . .
Y1 Y 0.2500 0.2500 0.3671(12) 0.0273 0.136(4) Uani DS T P . . .
Eu2 Eu 0.11142(19) 0.2517(2) 0.5336(2) 0.0209 0.290(11) Uani . . P . . .
Y2 Y 0.11952(17) 0.24045(19) 0.53514(17) 0.0209 0.710(11) Uani . . P . . .
Eu3 Eu 0.1584(3) 0.3309(3) 0.1839(2) 0.0193 0.223(10) Uani . . P . . .
Y3 Y 0.14616(18) 0.34097(16) 0.18672(14) 0.0193 0.777(10) Uani . . P . . .
O1 O 0.2500 0.2500 0.5506(11) 0.0417 1.0000 Uani S T . . . .
O2 O 0.2500 0.2500 0.1724(10) 0.0327 1.0000 Uani S T . . . .
O3 O 0.2452(5) 0.3574(4) 0.2781(5) 0.0325 1.0000 Uani . . . . . .
O4 O 0.3233(5) 0.3282(4) 0.4445(5) 0.0318 1.0000 Uani . . . . . .
O11 O 0.1283(5) 0.2441(5) 0.0875(6) 0.0439 1.0000 Uani . . . . . .
C12 C 0.0829(8) 0.2371(9) 0.0253(9) 0.0472 1.0000 Uani . . . . . .
C13 C 0.1028(10) 0.1866(10) -0.0427(10) 0.0648 1.0000 Uani . . . . . .
C14 C 0.0222(10) 0.2722(11) 0.0258(10) 0.0680 1.0000 Uani . . . . . .
C15 C -0.0034(8) 0.3149(9) 0.0921(11) 0.0521 1.0000 Uani . . . . . .
C16 C -0.0780(11) 0.3379(13) 0.0921(14) 0.0841 1.0000 Uani . . . . . .
O17 O 0.0325(6) 0.3330(6) 0.1550(7) 0.0566 1.0000 Uani . . . . . .
O18 O 0.1223(6) 0.4469(6) 0.1428(7) 0.0552 1.0000 Uani . . . . . .
C19 C 0.0811(9) 0.4945(8) 0.1700(10) 0.0502 1.0000 Uani . . . . . .
C20 C 0.0668(15) 0.5528(12) 0.1117(16) 0.1060 1.0000 Uani . . . . . .
C21 C 0.0545(9) 0.4953(8) 0.2518(10) 0.0523 1.0000 Uani . . . . . .
C22 C 0.0676(7) 0.4481(7) 0.3174(9) 0.0401 1.0000 Uani . . . . . .
C23 C 0.0417(9) 0.4591(9) 0.4077(10) 0.0569 1.0000 Uani . . . . . .
O24 O 0.1018(5) 0.3916(5) 0.3061(6) 0.0395 1.0000 Uani . . . . . .
O25 O 0.0451(5) 0.2432(5) 0.4141(6) 0.0382 1.0000 Uani . . . . . .
C26 C -0.0179(8) 0.2567(8) 0.4014(9) 0.0419 1.0000 Uani . . . . . .
C27 C -0.0479(8) 0.2393(10) 0.3146(11) 0.0555 1.0000 Uani . . . . . .
C28 C -0.0621(7) 0.2860(9) 0.4626(10) 0.0492 1.0000 Uani . . . . . .
C29 C -0.0411(8) 0.3142(8) 0.5411(11) 0.0491 1.0000 Uani . . . . . .
C30 C -0.0947(10) 0.3451(12) 0.5990(14) 0.0773 1.0000 Uani . . . . . .
O31 O 0.0226(5) 0.3146(6) 0.5668(7) 0.0474 1.0000 Uani . . . . . .
O32 O 0.0288(5) 0.1711(6) 0.5834(8) 0.0564 1.0000 Uani . . . . . .
C33 C 0.0175(9) 0.1440(8) 0.6528(10) 0.0494 1.0000 Uani . . . . . .
C34 C -0.0570(10) 0.1333(11) 0.6760(15) 0.0814 1.0000 Uani . . . . . .
C35 C 0.0672(8) 0.1228(8) 0.7120(9) 0.0453 1.0000 Uani . . . . . .
C36 C 0.1381(8) 0.1283(7) 0.6976(7) 0.0363 1.0000 Uani . . . . . .
C37 C 0.1895(9) 0.0974(11) 0.7614(12) 0.0645 1.0000 Uani . . . . . .
O38 O 0.1663(5) 0.1590(5) 0.6318(6) 0.0395 1.0000 Uani . . . . . .
O41 O 0.7500 0.2500 0.0000 0.0512 0.5000 Uani S T . . . .
H131 H 0.0663 0.1834 -0.0897 0.0792 1.0000 Uiso . . . . . .
H132 H 0.1482 0.1989 -0.0707 0.0792 1.0000 Uiso . . . . . .
H133 H 0.1077 0.1383 -0.0172 0.0792 1.0000 Uiso . . . . . .
H141 H -0.0083 0.2700 -0.0286 0.0712 1.0000 Uiso . . . . . .
H161 H -0.0865 0.3668 0.1473 0.0990 1.0000 Uiso . . . . . .
H162 H -0.0874 0.3689 0.0425 0.0990 1.0000 Uiso . . . . . .
H163 H -0.1107 0.2983 0.0930 0.0990 1.0000 Uiso . . . . . .
H201 H 0.0343 0.5852 0.1329 0.1245 1.0000 Uiso . . . . . .
H202 H 0.1109 0.5742 0.0900 0.1245 1.0000 Uiso . . . . . .
H203 H 0.0446 0.5299 0.0544 0.1245 1.0000 Uiso . . . . . .
H211 H 0.0220 0.5343 0.2668 0.0612 1.0000 Uiso . . . . . .
H231 H 0.0572 0.4190 0.4456 0.0667 1.0000 Uiso . . . . . .
H232 H 0.0617 0.5031 0.4329 0.0667 1.0000 Uiso . . . . . .
H233 H -0.0099 0.4618 0.4095 0.0667 1.0000 Uiso . . . . . .
H271 H -0.0979 0.2527 0.3117 0.0710 1.0000 Uiso . . . . . .
H272 H -0.0214 0.2659 0.2695 0.0710 1.0000 Uiso . . . . . .
H273 H -0.0427 0.1887 0.3038 0.0710 1.0000 Uiso . . . . . .
H281 H -0.1135 0.2880 0.4495 0.0567 1.0000 Uiso . . . . . .
H301 H -0.0683 0.3633 0.6519 0.0984 1.0000 Uiso . . . . . .
H302 H -0.1162 0.3858 0.5701 0.0984 1.0000 Uiso . . . . . .
H303 H -0.1279 0.3105 0.6161 0.0984 1.0000 Uiso . . . . . .
H341 H -0.0615 0.1100 0.7361 0.0897 1.0000 Uiso . . . . . .
H342 H -0.0841 0.1776 0.6793 0.0897 1.0000 Uiso . . . . . .
H343 H -0.0817 0.1008 0.6349 0.0897 1.0000 Uiso . . . . . .
H351 H 0.0526 0.1038 0.7694 0.0510 1.0000 Uiso . . . . . .
H371 H 0.2376 0.1067 0.7404 0.0779 1.0000 Uiso . . . . . .
H372 H 0.1819 0.1196 0.8177 0.0779 1.0000 Uiso . . . . . .
H373 H 0.1804 0.0470 0.7636 0.0779 1.0000 Uiso . . . . . .
H9 H 0.7355 0.2734 0.0217 0.0500 0.2500 Uiso . . . . . .
H17 H 0.2500 0.2500 0.1162 0.0500 0.5000 Uiso . . . . . .
H38 H 0.2500 0.2500 0.6062 0.0500 0.5000 Uiso . . . . . .
H15 H 0.3472 0.3395 0.4017 0.0500 1.0000 Uiso . . . . . .
H20 H 0.2325 0.3998 0.3094 0.0500 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Eu -0.1578 3.6682 24.6274 2.3879 19.0886 0.1942 13.7603 13.7546 2.9227 123.1740
2.5745 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Eu1 . O2 . 179.996 yes
O1 . Eu1 . O3 . 121.8(2) yes
O2 . Eu1 . O3 . 58.2(2) yes
O1 . Eu1 . O4 . 57.63(19) yes
O2 . Eu1 . O4 . 122.37(19) yes
O3 . Eu1 . O4 . 77.3(3) yes
O3 7_555 Y1 . O3 3_555 112.4(8) yes
O3 7_555 Y1 . O3 5_555 72.0(4) yes
O3 3_555 Y1 . O3 5_555 72.0(4) yes
O3 7_555 Y1 . O1 . 123.8(4) yes
O3 3_555 Y1 . O1 . 123.8(4) yes
O3 5_555 Y1 . O1 . 123.8(4) yes
O3 7_555 Y1 . O3 . 72.0(4) yes
O3 3_555 Y1 . O3 . 72.0(4) yes
O3 5_555 Y1 . O3 . 112.4(8) yes
O1 . Y1 . O3 . 123.8(4) yes
O3 7_555 Y1 . O4 . 76.5(3) yes
O3 3_555 Y1 . O4 . 142.6(3) yes
O3 5_555 Y1 . O4 . 141.4(3) yes
O1 . Y1 . O4 . 59.7(4) yes
O3 . Y1 . O4 . 77.3(3) yes
O4 5_555 Eu2 . O38 7_555 126.1(3) yes
O4 5_555 Eu2 . O4 3_555 76.8(4) yes
O38 7_555 Eu2 . O4 3_555 78.1(3) yes
O4 5_555 Eu2 . O1 . 62.1(3) yes
O38 7_555 Eu2 . O1 . 64.0(3) yes
O4 3_555 Eu2 . O1 . 63.8(3) yes
O4 5_555 Eu2 . O25 . 77.1(3) yes
O38 7_555 Eu2 . O25 . 142.5(4) yes
O4 3_555 Eu2 . O25 . 80.3(3) yes
O1 . Eu2 . O25 . 129.9(4) yes
O4 5_555 Eu2 . O31 . 154.8(4) yes
O38 7_555 Eu2 . O31 . 77.2(4) yes
O4 3_555 Eu2 . O31 . 102.2(4) yes
O1 . Eu2 . O31 . 140.5(4) yes
O25 . Eu2 . O31 . 77.9(4) yes
O4 5_555 Eu2 . O32 . 96.9(4) yes
O38 7_555 Eu2 . O32 . 119.0(4) yes
O4 3_555 Eu2 . O32 . 161.1(4) yes
O1 . Eu2 . O32 . 129.2(4) yes
O25 . Eu2 . O32 . 80.9(4) yes
O4 5_555 Eu2 . O38 . 71.8(3) yes
O38 7_555 Eu2 . O38 . 85.4(4) yes
O4 3_555 Eu2 . O38 . 124.9(3) yes
O1 . Eu2 . O38 . 61.6(3) yes
O25 . Eu2 . O38 . 132.0(4) yes
O31 . Eu2 . O32 . 75.8(4) yes
O31 . Eu2 . O38 . 124.8(4) yes
O32 . Eu2 . O38 . 68.0(4) yes
O38 7_555 Y2 . O4 3_555 75.0(3) yes
O38 7_555 Y2 . O4 5_555 131.9(3) yes
O4 3_555 Y2 . O4 5_555 79.1(4) yes
O38 7_555 Y2 . O1 . 65.3(3) yes
O4 3_555 Y2 . O1 . 65.4(3) yes
O4 5_555 Y2 . O1 . 67.2(4) yes
O38 7_555 Y2 . O25 . 131.1(4) yes
O4 3_555 Y2 . O25 . 76.5(3) yes
O4 5_555 Y2 . O25 . 78.9(3) yes
O1 . Y2 . O25 . 132.4(5) yes
O38 7_555 Y2 . O31 . 71.4(3) yes
O4 3_555 Y2 . O31 . 93.0(4) yes
O4 5_555 Y2 . O31 . 150.3(4) yes
O1 . Y2 . O31 . 135.1(3) yes
O25 . Y2 . O31 . 71.3(3) yes
O38 7_555 Y2 . O32 . 117.0(4) yes
O4 3_555 Y2 . O32 . 154.7(4) yes
O4 5_555 Y2 . O32 . 103.6(4) yes
O1 . Y2 . O32 . 139.2(4) yes
O25 . Y2 . O32 . 79.4(4) yes
O38 7_555 Y2 . O38 . 88.7(4) yes
O4 3_555 Y2 . O38 . 132.1(3) yes
O4 5_555 Y2 . O38 . 79.6(3) yes
O1 . Y2 . O38 . 66.9(4) yes
O25 . Y2 . O38 . 139.1(4) yes
O31 . Y2 . O32 . 72.0(4) yes
O31 . Y2 . O38 . 124.2(4) yes
O32 . Y2 . O38 . 72.4(4) yes
O11 7_555 Eu3 . O3 3_555 139.4(5) yes
O11 7_555 Eu3 . O2 . 69.5(4) yes
O3 3_555 Eu3 . O2 . 70.3(4) yes
O11 7_555 Eu3 . O3 . 79.8(3) yes
O3 3_555 Eu3 . O3 . 81.0(4) yes
O2 . Eu3 . O3 . 69.4(4) yes
O11 7_555 Eu3 . O11 . 90.1(5) yes
O3 3_555 Eu3 . O11 . 81.8(3) yes
O2 . Eu3 . O11 . 70.2(4) yes
O3 . Eu3 . O11 . 139.4(4) yes
O11 7_555 Eu3 . O17 . 124.3(4) yes
O3 3_555 Eu3 . O17 . 89.9(4) yes
O2 . Eu3 . O17 . 137.0(4) yes
O3 . Eu3 . O17 . 146.5(4) yes
O11 . Eu3 . O17 . 69.4(4) yes
O11 7_555 Eu3 . O18 . 74.1(4) yes
O3 3_555 Eu3 . O18 . 144.8(4) yes
O2 . Eu3 . O18 . 143.3(4) yes
O3 . Eu3 . O18 . 100.0(4) yes
O11 . Eu3 . O18 . 114.9(4) yes
O11 7_555 Eu3 . O24 . 129.5(4) yes
O3 3_555 Eu3 . O24 . 77.6(3) yes
O2 . Eu3 . O24 . 134.1(5) yes
O3 . Eu3 . O24 . 74.0(3) yes
O11 . Eu3 . O24 . 136.5(4) yes
O17 . Eu3 . O18 . 69.8(4) yes
O17 . Eu3 . O24 . 72.6(4) yes
O18 . Eu3 . O24 . 69.1(4) yes
O11 7_555 Y3 . O3 3_555 125.8(4) yes
O11 7_555 Y3 . O2 . 62.6(3) yes
O3 3_555 Y3 . O2 . 63.5(3) yes
O11 7_555 Y3 . O3 . 74.7(3) yes
O3 3_555 Y3 . O3 . 76.5(4) yes
O2 . Y3 . O3 . 62.6(3) yes
O11 7_555 Y3 . O11 . 84.1(5) yes
O3 3_555 Y3 . O11 . 77.2(3) yes
O2 . Y3 . O11 . 63.4(3) yes
O3 . Y3 . O11 . 125.9(4) yes
O11 7_555 Y3 . O17 . 127.7(4) yes
O3 3_555 Y3 . O17 . 92.9(4) yes
O2 . Y3 . O17 . 131.8(4) yes
O3 . Y3 . O17 . 155.9(4) yes
O11 . Y3 . O17 . 70.9(4) yes
O11 7_555 Y3 . O18 . 75.3(4) yes
O3 3_555 Y3 . O18 . 156.5(4) yes
O2 . Y3 . O18 . 137.7(4) yes
O3 . Y3 . O18 . 103.2(4) yes
O11 . Y3 . O18 . 118.8(4) yes
O11 7_555 Y3 . O24 . 133.4(4) yes
O3 3_555 Y3 . O24 . 80.1(3) yes
O2 . Y3 . O24 . 129.3(4) yes
O3 . Y3 . O24 . 75.9(3) yes
O11 . Y3 . O24 . 142.5(4) yes
O17 . Y3 . O18 . 78.0(5) yes
O17 . Y3 . O24 . 81.0(4) yes
O18 . Y3 . O24 . 77.1(4) yes
Y2 . O1 . Y2 3_555 89.48(7) yes
Y2 . O1 . Y2 5_555 169.1(8) yes
Y2 3_555 O1 . Y2 5_555 89.48(7) yes
Y2 . O1 . Y2 7_555 89.48(7) yes
Y2 3_555 O1 . Y2 7_555 169.1(8) yes
Y2 5_555 O1 . Y2 7_555 89.48(7) yes
Y2 . O1 . Eu1 . 84.5(4) yes
Y2 3_555 O1 . Eu1 . 84.5(4) yes
Y2 5_555 O1 . Eu1 . 84.5(4) yes
Y2 7_555 O1 . Eu1 . 84.5(4) yes
Y2 . O1 . Eu2 5_555 167.8(7) yes
Y2 3_555 O1 . Eu2 5_555 84.61(12) yes
Y2 5_555 O1 . Eu2 5_555 4.88(10) yes
Y2 7_555 O1 . Eu2 5_555 94.31(12) yes
Eu1 . O1 . Eu2 5_555 84.3(4) yes
Y2 . O1 . Eu2 . 4.88(10) yes
Y2 3_555 O1 . Eu2 . 94.31(12) yes
Y2 5_555 O1 . Eu2 . 167.8(7) yes
Y2 7_555 O1 . Eu2 . 84.61(12) yes
Eu1 . O1 . Eu2 . 84.3(4) yes
Y2 . O1 . Eu2 7_555 94.31(12) yes
Y2 3_555 O1 . Eu2 7_555 167.8(7) yes
Y2 5_555 O1 . Eu2 7_555 84.61(12) yes
Y2 7_555 O1 . Eu2 7_555 4.88(10) yes
Eu1 . O1 . Eu2 7_555 84.3(4) yes
Y2 . O1 . Eu2 3_555 84.61(12) yes
Y2 3_555 O1 . Eu2 3_555 4.88(10) yes
Y2 5_555 O1 . Eu2 3_555 94.31(12) yes
Y2 7_555 O1 . Eu2 3_555 167.8(7) yes
Eu1 . O1 . Eu2 3_555 84.3(4) yes
Y2 . O1 . Y1 . 84.5(4) yes
Y2 3_555 O1 . Y1 . 84.5(4) yes
Y2 5_555 O1 . Y1 . 84.5(4) yes
Y2 7_555 O1 . Y1 . 84.5(4) yes
Y2 . O1 . H38 . 95.5 no
Y2 3_555 O1 . H38 . 95.5 no
Y2 5_555 O1 . H38 . 95.5 no
Y2 7_555 O1 . H38 . 95.5 no
Eu1 . O1 . H38 . 180.0 no
Eu2 5_555 O1 . Eu2 . 168.6(7) yes
Eu2 5_555 O1 . Eu2 7_555 89.44(7) yes
Eu2 . O1 . Eu2 7_555 89.44(7) yes
Eu2 5_555 O1 . Eu2 3_555 89.44(7) yes
Eu2 . O1 . Eu2 3_555 89.44(7) yes
Eu2 7_555 O1 . Eu2 3_555 168.6(7) yes
Eu2 5_555 O1 . Y1 . 84.3(4) yes
Eu2 . O1 . Y1 . 84.3(4) yes
Eu2 7_555 O1 . Y1 . 84.3(4) yes
Eu2 3_555 O1 . Y1 . 84.3(4) yes
Eu2 5_555 O1 . H38 . 95.7 no
Eu2 . O1 . H38 . 95.7 no
Eu2 7_555 O1 . H38 . 95.7 no
Eu2 3_555 O1 . H38 . 95.7 no
Y1 . O1 . H38 . 180.0 no
Y3 3_555 O2 . Y3 7_555 170.4(7) yes
Y3 3_555 O2 . Y3 5_555 89.60(6) yes
Y3 7_555 O2 . Y3 5_555 89.60(6) yes
Y3 3_555 O2 . Y3 . 89.60(6) yes
Y3 7_555 O2 . Y3 . 89.60(6) yes
Y3 5_555 O2 . Y3 . 170.4(7) yes
Y3 3_555 O2 . Eu1 . 85.2(3) yes
Y3 7_555 O2 . Eu1 . 85.2(3) yes
Y3 5_555 O2 . Eu1 . 85.2(3) yes
Y3 . O2 . Eu1 . 85.2(3) yes
Y3 3_555 O2 . Eu3 . 89.86(13) yes
Y3 7_555 O2 . Eu3 . 89.42(14) yes
Y3 5_555 O2 . Eu3 . 170.8(7) yes
Y3 . O2 . Eu3 . 0.48(13) yes
Eu1 . O2 . Eu3 . 85.6(4) yes
Y3 3_555 O2 . Eu3 5_555 89.42(14) yes
Y3 7_555 O2 . Eu3 5_555 89.86(13) yes
Y3 5_555 O2 . Eu3 5_555 0.48(13) yes
Y3 . O2 . Eu3 5_555 170.8(7) yes
Eu1 . O2 . Eu3 5_555 85.6(4) yes
Y3 3_555 O2 . Eu3 7_555 170.8(7) yes
Y3 7_555 O2 . Eu3 7_555 0.48(13) yes
Y3 5_555 O2 . Eu3 7_555 89.42(14) yes
Y3 . O2 . Eu3 7_555 89.86(13) yes
Eu1 . O2 . Eu3 7_555 85.6(4) yes
Y3 3_555 O2 . Eu3 3_555 0.48(13) yes
Y3 7_555 O2 . Eu3 3_555 170.8(7) yes
Y3 5_555 O2 . Eu3 3_555 89.86(13) yes
Y3 . O2 . Eu3 3_555 89.42(14) yes
Eu1 . O2 . Eu3 3_555 85.6(4) yes
Y3 3_555 O2 . H17 . 94.8 no
Y3 7_555 O2 . H17 . 94.8 no
Y3 5_555 O2 . H17 . 94.8 no
Y3 . O2 . H17 . 94.8 no
Eu1 . O2 . H17 . 180.0 no
Eu3 . O2 . Eu3 5_555 171.3(8) yes
Eu3 . O2 . Eu3 7_555 89.67(6) yes
Eu3 5_555 O2 . Eu3 7_555 89.67(6) yes
Eu3 . O2 . Eu3 3_555 89.67(6) yes
Eu3 5_555 O2 . Eu3 3_555 89.67(6) yes
Eu3 7_555 O2 . Eu3 3_555 171.3(8) yes
Eu3 . O2 . H17 . 94.4 no
Eu3 5_555 O2 . H17 . 94.4 no
Eu3 7_555 O2 . H17 . 94.4 no
Eu3 3_555 O2 . H17 . 94.4 no
Y1 . O3 . Y3 . 104.4(4) yes
Y1 . O3 . Y3 7_555 106.6(4) yes
Y3 . O3 . Y3 7_555 105.2(4) yes
Y1 . O3 . Eu1 . 2.0(4) yes
Y3 . O3 . Eu1 . 103.3(3) yes
Y3 7_555 O3 . Eu1 . 105.5(3) yes
Y1 . O3 . Eu3 . 101.5(4) yes
Y3 . O3 . Eu3 . 6.96(12) yes
Y3 7_555 O3 . Eu3 . 100.4(4) yes
Eu1 . O3 . Eu3 . 100.2(4) yes
Y1 . O3 . Eu3 7_555 103.0(4) yes
Y3 . O3 . Eu3 7_555 100.4(4) yes
Y3 7_555 O3 . Eu3 7_555 7.31(12) yes
Eu1 . O3 . Eu3 7_555 101.7(3) yes
Eu3 . O3 . Eu3 7_555 95.1(4) yes
Y1 . O3 . H20 . 115.0 no
Y3 . O3 . H20 . 101.9 no
Y3 7_555 O3 . H20 . 121.7 no
Eu1 . O3 . H20 . 117.0 no
Eu3 . O3 . H20 . 108.8 no
Eu3 7_555 O3 . H20 . 128.7 no
Y1 . O4 . Y2 7_555 99.9(4) yes
Y1 . O4 . Eu1 . 2.1(4) yes
Y2 7_555 O4 . Eu1 . 101.1(3) yes
Y1 . O4 . Y2 5_555 103.8(4) yes
Y2 7_555 O4 . Y2 5_555 102.1(3) yes
Eu1 . O4 . Y2 5_555 105.0(3) yes
Y1 . O4 . Eu2 5_555 101.2(4) yes
Y2 7_555 O4 . Eu2 5_555 106.3(3) yes
Eu1 . O4 . Eu2 5_555 102.4(3) yes
Y2 5_555 O4 . Eu2 5_555 4.48(12) yes
Y1 . O4 . Eu2 7_555 105.8(4) yes
Y2 7_555 O4 . Eu2 7_555 6.33(9) yes
Eu1 . O4 . Eu2 7_555 106.9(4) yes
Y2 5_555 O4 . Eu2 7_555 102.5(3) yes
Eu2 5_555 O4 . Eu2 7_555 106.9(3) yes
Y1 . O4 . H15 . 95.0 no
Y2 7_555 O4 . H15 . 137.4 no
Eu1 . O4 . H15 . 92.9 no
Y2 5_555 O4 . H15 . 112.8 no
Eu2 5_555 O4 . H15 . 109.6 no
Eu2 7_555 O4 . H15 . 133.1 no
Y3 3_555 O11 . Y3 . 98.7(3) yes
Y3 3_555 O11 . Eu3 3_555 6.42(11) yes
Y3 . O11 . Eu3 3_555 94.8(3) yes
Y3 3_555 O11 . Eu3 . 94.8(3) yes
Y3 . O11 . Eu3 . 6.76(11) yes
Eu3 3_555 O11 . Eu3 . 90.5(4) yes
Y3 3_555 O11 . C12 . 122.3(10) yes
Y3 . O11 . C12 . 129.7(10) yes
Eu3 3_555 O11 . C12 . 128.2(10) yes
Eu3 . O11 . C12 . 135.9(10) yes
O11 . C12 . C13 . 114.9(14) yes
O11 . C12 . C14 . 121.5(15) yes
C13 . C12 . C14 . 123.6(15) yes
C12 . C13 . H131 . 111.9 no
C12 . C13 . H132 . 112.3 no
H131 . C13 . H132 . 107.6 no
C12 . C13 . H133 . 110.1 no
H131 . C13 . H133 . 106.9 no
H132 . C13 . H133 . 107.8 no
C12 . C14 . C15 . 126.8(14) yes
C12 . C14 . H141 . 118.0 no
C15 . C14 . H141 . 115.2 no
C14 . C15 . C16 . 120.4(16) yes
C14 . C15 . O17 . 122.9(15) yes
C16 . C15 . O17 . 116.6(17) yes
C15 . C16 . H161 . 108.0 no
C15 . C16 . H162 . 110.4 no
H161 . C16 . H162 . 107.1 no
C15 . C16 . H163 . 112.4 no
H161 . C16 . H163 . 107.5 no
H162 . C16 . H163 . 111.1 no
C15 . O17 . Eu3 . 133.1(11) yes
C15 . O17 . Y3 . 136.9(11) yes
Eu3 . O17 . Y3 . 5.32(12) yes
Eu3 . O18 . Y3 . 5.20(12) yes
Eu3 . O18 . C19 . 138.3(10) yes
Y3 . O18 . C19 . 133.5(10) yes
O18 . C19 . C20 . 117.1(15) yes
O18 . C19 . C21 . 122.9(14) yes
C20 . C19 . C21 . 119.8(16) yes
C19 . C20 . H201 . 114.4 no
C19 . C20 . H202 . 111.2 no
H201 . C20 . H202 . 114.0 no
C19 . C20 . H203 . 105.8 no
H201 . C20 . H203 . 107.2 no
H202 . C20 . H203 . 103.0 no
C19 . C21 . C22 . 127.4(15) yes
C19 . C21 . H211 . 117.1 no
C22 . C21 . H211 . 115.5 no
C21 . C22 . C23 . 122.2(13) yes
C21 . C22 . O24 . 123.1(13) yes
C23 . C22 . O24 . 114.7(12) yes
C22 . C23 . H231 . 109.7 no
C22 . C23 . H232 . 110.9 no
H231 . C23 . H232 . 107.4 no
C22 . C23 . H233 . 111.3 no
H231 . C23 . H233 . 108.4 no
H232 . C23 . H233 . 109.1 no
C22 . O24 . Eu3 . 136.8(9) yes
C22 . O24 . Y3 . 132.1(9) yes
Eu3 . O24 . Y3 . 5.25(11) yes
Y2 . O25 . Eu2 . 6.10(10) yes
Y2 . O25 . C26 . 135.6(9) yes
Eu2 . O25 . C26 . 131.3(9) yes
O25 . C26 . C27 . 117.7(13) yes
O25 . C26 . C28 . 124.3(13) yes
C27 . C26 . C28 . 118.0(13) yes
C26 . C27 . H271 . 110.6 no
C26 . C27 . H272 . 108.6 no
H271 . C27 . H272 . 109.0 no
C26 . C27 . H273 . 109.2 no
H271 . C27 . H273 . 110.1 no
H272 . C27 . H273 . 109.3 no
C26 . C28 . C29 . 125.4(14) yes
C26 . C28 . H281 . 118.3 no
C29 . C28 . H281 . 116.3 no
C28 . C29 . C30 . 119.0(15) yes
C28 . C29 . O31 . 123.2(14) yes
C30 . C29 . O31 . 117.8(15) yes
C29 . C30 . H301 . 106.1 no
C29 . C30 . H302 . 109.1 no
H301 . C30 . H302 . 107.4 no
C29 . C30 . H303 . 110.6 no
H301 . C30 . H303 . 110.1 no
H302 . C30 . H303 . 113.2 no
Y2 . O31 . C29 . 132.2(9) yes
Y2 . O31 . Eu2 . 2.90(13) yes
C29 . O31 . Eu2 . 132.5(10) yes
Y2 . O32 . Eu2 . 6.53(9) yes
Y2 . O32 . C33 . 131.8(11) yes
Eu2 . O32 . C33 . 134.0(11) yes
O32 . C33 . C34 . 116.4(16) yes
O32 . C33 . C35 . 126.2(15) yes
C34 . C33 . C35 . 117.4(15) yes
C33 . C34 . H341 . 110.9 no
C33 . C34 . H342 . 113.4 no
H341 . C34 . H342 . 106.2 no
C33 . C34 . H343 . 112.4 no
H341 . C34 . H343 . 105.2 no
H342 . C34 . H343 . 108.2 no
C33 . C35 . C36 . 123.2(12) yes
C33 . C35 . H351 . 120.3 no
C36 . C35 . H351 . 116.5 no
C35 . C36 . C37 . 120.3(12) yes
C35 . C36 . O38 . 124.9(12) yes
C37 . C36 . O38 . 114.7(13) yes
C36 . C37 . H371 . 108.7 no
C36 . C37 . H372 . 108.3 no
H371 . C37 . H372 . 110.5 no
C36 . C37 . H373 . 106.9 no
H371 . C37 . H373 . 110.7 no
H372 . C37 . H373 . 111.6 no
Y2 3_555 O38 . C36 . 130.2(8) yes
Y2 3_555 O38 . Eu2 . 98.6(3) yes
C36 . O38 . Eu2 . 127.6(9) yes
Y2 3_555 O38 . Y2 . 95.4(3) yes
C36 . O38 . Y2 . 130.2(9) yes
Eu2 . O38 . Y2 . 3.41(12) yes
Y2 3_555 O38 . Eu2 3_555 6.05(9) yes
C36 . O38 . Eu2 3_555 127.4(8) yes
Eu2 . O38 . Eu2 3_555 99.0(3) yes
Y2 . O38 . Eu2 3_555 95.7(3) yes
H9 5_655 O41 . H9 4_565 106.8 no
H9 5_655 O41 . H9 8_645 106.8 no
H9 4_565 O41 . H9 8_645 115.0 no
H9 5_655 O41 . H9 . 115.0 no
H9 4_565 O41 . H9 . 106.8 no
H9 8_645 O41 . H9 . 106.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Eu1 . O1 . 2.961(17) yes
Eu1 . O2 . 2.930(16) yes
Eu1 . O3 . 2.437(8) yes
Eu1 . O4 . 2.445(8) yes
Y1 . O3 7_555 2.492(13) yes
Y1 . O3 3_555 2.492(13) yes
Y1 . O3 5_555 2.492(13) yes
Y1 . O1 . 2.86(2) yes
Y1 . O3 . 2.492(13) yes
Y1 . O4 . 2.392(12) yes
Eu2 . O4 5_555 2.423(10) yes
Eu2 . O38 7_555 2.382(9) yes
Eu2 . O4 3_555 2.275(9) yes
Eu2 . O1 . 2.683(4) yes
Eu2 . O25 . 2.263(10) yes
Eu2 . O31 . 2.158(11) yes
Eu2 . O32 . 2.355(11) yes
Eu2 . O38 . 2.578(10) yes
Y2 . O38 7_555 2.463(9) yes
Y2 . O4 3_555 2.356(9) yes
Y2 . O4 5_555 2.226(9) yes
Y2 . O1 . 2.531(4) yes
Y2 . O25 . 2.370(10) yes
Y2 . O31 . 2.401(11) yes
Y2 . O32 . 2.325(11) yes
Y2 . O38 . 2.353(10) yes
Eu3 . O11 7_555 2.366(10) yes
Eu3 . O3 3_555 2.229(9) yes
Eu3 . O2 . 2.361(7) yes
Eu3 . O3 . 2.282(10) yes
Eu3 . O11 . 2.322(11) yes
Eu3 . O17 . 2.466(13) yes
Eu3 . O18 . 2.426(12) yes
Eu3 . O24 . 2.484(11) yes
Y3 . O11 7_555 2.509(9) yes
Y3 . O3 3_555 2.331(9) yes
Y3 . O2 . 2.668(4) yes
Y3 . O3 . 2.401(9) yes
Y3 . O11 . 2.448(10) yes
Y3 . O17 . 2.249(12) yes
Y3 . O18 . 2.201(11) yes
Y3 . O24 . 2.266(10) yes
O1 . H38 . 0.866 no
O2 . H17 . 0.877 no
O3 . H20 . 0.983 no
O4 . H15 . 0.839 no
O11 . C12 . 1.311(17) yes
C12 . C13 . 1.49(2) yes
C12 . C14 . 1.35(2) yes
C13 . H131 . 1.018 no
C13 . H132 . 1.006 no
C13 . H133 . 1.015 no
C14 . C15 . 1.41(3) yes
C14 . H141 . 1.031 no
C15 . C16 . 1.50(3) yes
C15 . O17 . 1.249(19) yes
C16 . H161 . 1.037 no
C16 . H162 . 0.993 no
C16 . H163 . 0.987 no
O18 . C19 . 1.285(18) yes
C19 . C20 . 1.47(2) yes
C19 . C21 . 1.37(2) yes
C20 . H201 . 0.943 no
C20 . H202 . 1.003 no
C20 . H203 . 1.082 no
C21 . C22 . 1.39(2) yes
C21 . H211 . 1.006 no
C22 . C23 . 1.508(19) yes
C22 . O24 . 1.284(16) yes
C23 . H231 . 1.018 no
C23 . H232 . 1.009 no
C23 . H233 . 0.996 no
O25 . C26 . 1.257(16) yes
C26 . C27 . 1.51(2) yes
C26 . C28 . 1.40(2) yes
C27 . H271 . 0.998 no
C27 . H272 . 1.007 no
C27 . H273 . 0.995 no
C28 . C29 . 1.40(2) yes
C28 . H281 . 1.011 no
C29 . C30 . 1.49(2) yes
C29 . O31 . 1.292(18) yes
C30 . H301 . 1.031 no
C30 . H302 . 0.995 no
C30 . H303 . 0.961 no
O32 . C33 . 1.220(18) yes
C33 . C34 . 1.49(2) yes
C33 . C35 . 1.39(2) yes
C34 . H341 . 1.041 no
C34 . H342 . 1.000 no
C34 . H343 . 1.015 no
C35 . C36 . 1.39(2) yes
C35 . H351 . 1.005 no
C36 . C37 . 1.52(2) yes
C36 . O38 . 1.304(15) yes
C37 . H371 . 0.999 no
C37 . H372 . 0.988 no
C37 . H373 . 0.986 no
O41 . H9 5_655 0.630 no
O41 . H9 4_565 0.630 no
O41 . H9 8_645 0.630 no
O41 . H9 . 0.630 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O4 . H15 . O24 7_555 161 0.84 2.06 2.863(2) yes
O3 . H20 . O25 7_555 147 0.98 1.96 2.831(2) yes
