#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001892.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_7001892
loop_
_publ_author_name
'Petit, Sarah'
'Baril-Robert, François'
'Pilet, Guillaume'
'Reber, Christian'
'Luneau, Dominique'
_publ_section_title
;
 Luminescence spectroscopy of europium(III) and terbium(III) penta-,
 octa- and nonanuclear clusters with β-diketonate ligands
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6809
_journal_page_last               6815
_journal_paper_doi               10.1039/b822883c
_journal_year                    2009
_chemical_formula_moiety         'C80 H123 O43 Eu9'
_chemical_formula_sum            'C80 H123 Eu9 O43'
_chemical_formula_weight         3140.5
_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             06-02-23
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.1714(7)
_cell_length_b                   19.1714(7)
_cell_length_c                   15.5661(6)
_cell_measurement_reflns_used    6359
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     5721.2(4)
_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      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.046
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12096
_diffrn_reflns_theta_full        27.320
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         1.308
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.929
_exptl_absorpt_correction_T_max  0.7223
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_description       plate
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.18
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1312
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         2514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1628
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000164
_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:
0.284 0.820E-01 0.419E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1794
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0566
_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                2514
_reflns_number_total             6798
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.03587(8)
_oxford_structure_analysis_title 'import in P 4/n'
_cod_data_source_file            b822883c.txt
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 4/n '
_cod_original_formula_sum        'C80 H123 O43 Eu9'
_cod_database_code               7001892
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 -0.14030(11) 0.0338 1.0000 Uani S T . . . .
Eu2 Eu 0.35172(5) 0.33918(5) -0.31720(6) 0.0388 1.0000 Uani . . . . . .
Eu3 Eu 0.38646(4) 0.24521(4) 0.03431(5) 0.0361 1.0000 Uani . . . . . .
O1 O 0.2500 0.2500 0.0551(14) 0.0287 1.0000 Uani S T . . . .
O2 O 0.2500 0.2500 -0.3346(15) 0.0404 1.0000 Uani S T . . . .
O3 O 0.3259(5) 0.1690(5) -0.0577(6) 0.0314 1.0000 Uani . . . . . .
O4 O 0.3598(5) 0.2434(6) -0.2241(6) 0.0368 1.0000 Uani . . . . . .
O10 O 0.3759(6) 0.2440(6) -0.4141(7) 0.0403 1.0000 Uani . . . . . .
C11 C 0.4230(13) 0.2371(10) -0.4785(11) 0.0622 1.0000 Uani . . . . . .
C12 C 0.4837(12) 0.2721(12) -0.4772(14) 0.0672 1.0000 Uani . . . . . .
C13 C 0.5096(11) 0.3131(12) -0.4139(12) 0.0599 1.0000 Uani . . . . . .
O14 O 0.4728(7) 0.3346(7) -0.3516(10) 0.0689 1.0000 Uani . . . . . .
C15 C 0.4034(12) 0.1855(13) -0.5456(14) 0.0772 1.0000 Uani . . . . . .
C16 C 0.5846(13) 0.3358(16) -0.4138(19) 0.1051 1.0000 Uani . . . . . .
O17 O 0.3791(7) 0.4521(7) -0.3585(9) 0.0650 1.0000 Uani . . . . . .
C18 C 0.4175(11) 0.5002(11) -0.3256(14) 0.0603 1.0000 Uani . . . . . .
C19 C 0.4438(9) 0.5006(10) -0.2448(14) 0.0551 1.0000 Uani . . . . . .
C20 C 0.4331(9) 0.4518(10) -0.1800(13) 0.0512 1.0000 Uani . . . . . .
O21 O 0.4007(6) 0.3935(6) -0.1931(8) 0.0530 1.0000 Uani . . . . . .
C22 C 0.4336(17) 0.5620(14) -0.3857(18) 0.1090 1.0000 Uani . . . . . .
C23 C 0.4593(10) 0.4628(11) -0.0907(14) 0.0630 1.0000 Uani . . . . . .
O24 O 0.4595(6) 0.2433(6) -0.0880(8) 0.0474 1.0000 Uani . . . . . .
C25 C 0.5220(8) 0.2561(10) -0.1045(14) 0.0494 1.0000 Uani . . . . . .
C26 C 0.5637(10) 0.2858(10) -0.0399(14) 0.0557 1.0000 Uani . . . . . .
C27 C 0.5462(10) 0.3115(10) 0.0396(15) 0.0591 1.0000 Uani . . . . . .
O28 O 0.4834(7) 0.3140(6) 0.0680(9) 0.0544 1.0000 Uani . . . . . .
C29 C 0.5520(10) 0.2424(10) -0.1903(12) 0.0519 1.0000 Uani . . . . . .
C30 C 0.6010(12) 0.3430(13) 0.0988(17) 0.0838 1.0000 Uani . . . . . .
O31 O 0.4745(7) 0.1702(7) 0.0872(9) 0.0600 1.0000 Uani . . . . . .
C32 C 0.4852(10) 0.1438(11) 0.1584(14) 0.0568 1.0000 Uani . . . . . .
C33 C 0.4336(10) 0.1223(10) 0.2145(12) 0.0515 1.0000 Uani . . . . . .
C34 C 0.3640(8) 0.1264(10) 0.2002(10) 0.0408 1.0000 Uani . . . . . .
O35 O 0.3360(6) 0.1570(6) 0.1325(7) 0.0445 1.0000 Uani . . . . . .
C36 C 0.5623(11) 0.1298(12) 0.1851(16) 0.0721 1.0000 Uani . . . . . .
C37 C 0.3128(11) 0.0956(14) 0.2606(14) 0.0749 1.0000 Uani . . . . . .
O40 O 0.2500 0.7500 0.0000 0.1390 1.0000 Uani S T . . . .
H371 H 0.2617 0.1055 0.2414 0.0747 1.0000 Uiso . . . . . .
H372 H 0.3169 0.1198 0.3195 0.0747 1.0000 Uiso . . . . . .
H373 H 0.3189 0.0458 0.2672 0.0747 1.0000 Uiso . . . . . .
H361 H 0.5899 0.1495 0.1280 0.0832 1.0000 Uiso . . . . . .
H362 H 0.5716 0.1583 0.2301 0.0832 1.0000 Uiso . . . . . .
H363 H 0.5685 0.0812 0.1853 0.0832 1.0000 Uiso . . . . . .
H331 H 0.4483 0.1034 0.2702 0.0534 1.0000 Uiso . . . . . .
H291 H 0.5104 0.2205 -0.2228 0.0707 1.0000 Uiso . . . . . .
H292 H 0.5651 0.2855 -0.2132 0.0707 1.0000 Uiso . . . . . .
H293 H 0.5876 0.2075 -0.1812 0.0707 1.0000 Uiso . . . . . .
H301 H 0.5735 0.3587 0.1590 0.0936 1.0000 Uiso . . . . . .
H302 H 0.6193 0.3828 0.0754 0.0936 1.0000 Uiso . . . . . .
H303 H 0.6315 0.3057 0.1180 0.0936 1.0000 Uiso . . . . . .
H261 H 0.6150 0.2895 -0.0499 0.0622 1.0000 Uiso . . . . . .
H151 H 0.3525 0.1642 -0.5308 0.0871 1.0000 Uiso . . . . . .
H152 H 0.3968 0.2102 -0.6004 0.0871 1.0000 Uiso . . . . . .
H153 H 0.4351 0.1476 -0.5468 0.0871 1.0000 Uiso . . . . . .
H161 H 0.5892 0.3677 -0.3539 0.1028 1.0000 Uiso . . . . . .
H162 H 0.5903 0.3667 -0.4590 0.1028 1.0000 Uiso . . . . . .
H163 H 0.6112 0.2965 -0.4051 0.1028 1.0000 Uiso . . . . . .
H121 H 0.5102 0.2698 -0.5293 0.0716 1.0000 Uiso . . . . . .
H221 H 0.4071 0.5442 -0.4481 0.1278 1.0000 Uiso . . . . . .
H222 H 0.4829 0.5565 -0.4022 0.1278 1.0000 Uiso . . . . . .
H223 H 0.4142 0.5987 -0.3676 0.1278 1.0000 Uiso . . . . . .
H231 H 0.4444 0.4214 -0.0530 0.0775 1.0000 Uiso . . . . . .
H232 H 0.5099 0.4664 -0.0912 0.0775 1.0000 Uiso . . . . . .
H233 H 0.4364 0.5054 -0.0683 0.0775 1.0000 Uiso . . . . . .
H191 H 0.4772 0.5370 -0.2315 0.0662 1.0000 Uiso . . . . . .
H3 H 0.2500 0.2500 -0.3868 0.0500 0.5000 Uiso . . . . . .
H8 H 0.3914 0.2408 -0.1835 0.0500 1.0000 Uiso . . . . . .
H12 H 0.2500 0.2500 0.1058 0.0500 0.5000 Uiso . . . . . .
H99 H 0.2301 0.7220 -0.0271 0.0500 0.5000 Uiso . . . . . .
H32 H 0.3566 0.1278 -0.0717 0.0378 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'
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'
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'
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
O3 3_555 Eu1 . O3 5_555 74.5(2) yes
O3 3_555 Eu1 . O3 7_555 117.7(5) yes
O3 5_555 Eu1 . O3 7_555 74.5(2) yes
O3 3_555 Eu1 . O4 3_555 75.1(3) yes
O3 5_555 Eu1 . O4 3_555 76.8(3) yes
O3 7_555 Eu1 . O4 3_555 143.2(3) yes
O3 3_555 Eu1 . O4 5_555 140.6(3) yes
O3 5_555 Eu1 . O4 5_555 75.1(3) yes
O3 7_555 Eu1 . O4 5_555 76.8(3) yes
O4 3_555 Eu1 . O4 5_555 73.9(2) yes
O3 3_555 Eu1 . O4 7_555 143.2(3) yes
O3 5_555 Eu1 . O4 7_555 140.6(3) yes
O3 7_555 Eu1 . O4 7_555 75.1(3) yes
O4 3_555 Eu1 . O4 7_555 116.5(5) yes
O4 5_555 Eu1 . O4 7_555 73.9(2) yes
O3 3_555 Eu1 . O3 . 74.5(2) yes
O3 5_555 Eu1 . O3 . 117.7(5) yes
O3 7_555 Eu1 . O3 . 74.5(2) yes
O4 3_555 Eu1 . O3 . 140.6(3) yes
O4 5_555 Eu1 . O3 . 143.2(3) yes
O3 3_555 Eu1 . O4 . 76.8(3) yes
O3 5_555 Eu1 . O4 . 143.2(3) yes
O3 7_555 Eu1 . O4 . 140.6(3) yes
O4 3_555 Eu1 . O4 . 73.9(2) yes
O4 5_555 Eu1 . O4 . 116.5(5) yes
O4 7_555 Eu1 . O3 . 76.8(3) yes
O4 7_555 Eu1 . O4 . 73.9(2) yes
O3 . Eu1 . O4 . 75.1(3) yes
O10 3_555 Eu2 . O4 3_555 75.8(4) yes
O10 3_555 Eu2 . O2 . 64.5(4) yes
O4 3_555 Eu2 . O2 . 66.2(4) yes
O10 3_555 Eu2 . O4 . 130.4(4) yes
O4 3_555 Eu2 . O4 . 78.6(5) yes
O2 . Eu2 . O4 . 66.4(4) yes
O10 3_555 Eu2 . O10 . 88.7(5) yes
O4 3_555 Eu2 . O10 . 131.1(4) yes
O2 . Eu2 . O10 . 65.3(4) yes
O4 . Eu2 . O10 . 77.4(4) yes
O10 3_555 Eu2 . O14 . 126.5(5) yes
O4 3_555 Eu2 . O14 . 153.6(4) yes
O2 . Eu2 . O14 . 132.9(4) yes
O4 . Eu2 . O14 . 92.6(4) yes
O10 . Eu2 . O14 . 69.2(4) yes
O10 3_555 Eu2 . O17 . 74.6(4) yes
O4 3_555 Eu2 . O17 . 100.9(4) yes
O2 . Eu2 . O17 . 138.9(4) yes
O4 . Eu2 . O17 . 152.6(4) yes
O10 . Eu2 . O17 . 119.3(4) yes
O10 3_555 Eu2 . C20 . 122.7(4) yes
O4 3_555 Eu2 . C20 . 82.2(4) yes
O2 . Eu2 . C20 . 145.2(6) yes
O4 . Eu2 . C20 . 94.5(4) yes
O10 . Eu2 . C20 . 141.4(4) yes
O10 3_555 Eu2 . O21 . 131.3(4) yes
O4 3_555 Eu2 . O21 . 74.6(4) yes
O2 . Eu2 . O21 . 131.6(6) yes
O4 . Eu2 . O21 . 79.4(4) yes
O10 . Eu2 . O21 . 139.5(4) yes
O14 . Eu2 . O17 . 75.6(5) yes
O14 . Eu2 . C20 . 73.7(5) yes
O17 . Eu2 . C20 . 58.6(5) yes
O14 . Eu2 . O21 . 79.3(5) yes
O17 . Eu2 . O21 . 74.2(5) yes
C20 . Eu2 . O21 . 15.9(5) yes
O35 3_555 Eu3 . O3 3_555 76.2(4) yes
O35 3_555 Eu3 . O1 . 64.1(4) yes
O3 3_555 Eu3 . O1 . 66.7(4) yes
O35 3_555 Eu3 . O3 . 130.6(4) yes
O3 3_555 Eu3 . O3 . 79.3(4) yes
O1 . Eu3 . O3 . 66.8(4) yes
O35 3_555 Eu3 . O24 . 135.4(4) yes
O3 3_555 Eu3 . O24 . 77.8(4) yes
O1 . Eu3 . O24 . 133.4(5) yes
O3 . Eu3 . O24 . 78.0(4) yes
O35 3_555 Eu3 . O28 . 74.4(4) yes
O3 3_555 Eu3 . O28 . 97.1(4) yes
O1 . Eu3 . O28 . 137.8(4) yes
O3 . Eu3 . O28 . 151.5(4) yes
O24 . Eu3 . O28 . 73.6(4) yes
O35 3_555 Eu3 . O31 . 117.1(4) yes
O3 3_555 Eu3 . O31 . 158.6(4) yes
O1 . Eu3 . O31 . 133.3(4) yes
O3 . Eu3 . O31 . 100.7(4) yes
O24 . Eu3 . O31 . 81.3(4) yes
O35 3_555 Eu3 . O35 . 88.1(5) yes
O3 3_555 Eu3 . O35 . 130.2(3) yes
O1 . Eu3 . O35 . 63.9(4) yes
O3 . Eu3 . O35 . 76.0(4) yes
O24 . Eu3 . O35 . 135.9(4) yes
O28 . Eu3 . O31 . 72.4(4) yes
O28 . Eu3 . O35 . 123.9(4) yes
O31 . Eu3 . O35 . 69.4(4) yes
Eu3 . O1 . Eu3 3_555 89.14(11) yes
Eu3 . O1 . Eu3 5_555 165.9(9) yes
Eu3 3_555 O1 . Eu3 5_555 89.14(11) yes
Eu3 . O1 . Eu3 7_555 89.14(11) yes
Eu3 3_555 O1 . Eu3 7_555 165.9(9) yes
Eu3 5_555 O1 . Eu3 7_555 89.14(11) yes
Eu3 . O1 . H12 . 97.0 no
Eu3 3_555 O1 . H12 . 97.0 no
Eu3 5_555 O1 . H12 . 97.0 no
Eu3 7_555 O1 . H12 . 97.0 no
Eu2 . O2 . Eu2 3_555 89.38(10) yes
Eu2 . O2 . Eu2 5_555 168.1(10) yes
Eu2 3_555 O2 . Eu2 5_555 89.38(10) yes
Eu2 . O2 . Eu2 7_555 89.38(10) yes
Eu2 3_555 O2 . Eu2 7_555 168.1(10) yes
Eu2 5_555 O2 . Eu2 7_555 89.38(10) yes
Eu2 . O2 . H3 . 95.9 no
Eu2 3_555 O2 . H3 . 95.9 no
Eu2 5_555 O2 . H3 . 95.9 no
Eu2 7_555 O2 . H3 . 95.9 no
Eu1 . O3 . Eu3 7_555 102.2(4) yes
Eu1 . O3 . Eu3 . 102.5(4) yes
Eu3 7_555 O3 . Eu3 . 103.5(4) yes
Eu1 . O3 . H32 . 136.0 no
Eu3 7_555 O3 . H32 . 99.2 no
Eu3 . O3 . H32 . 109.3 no
Eu1 . O4 . Eu2 7_555 102.7(4) yes
Eu1 . O4 . Eu2 . 103.3(4) yes
Eu2 7_555 O4 . Eu2 . 102.4(4) yes
Eu1 . O4 . H8 . 102.2 no
Eu2 7_555 O4 . H8 . 120.9 no
Eu2 . O4 . H8 . 122.4 no
Eu2 7_555 O10 . Eu2 . 97.2(3) yes
Eu2 7_555 O10 . C11 . 124.5(10) yes
Eu2 . O10 . C11 . 131.6(11) yes
O10 . C11 . C12 . 121.1(18) yes
O10 . C11 . C15 . 114.6(19) yes
C12 . C11 . C15 . 124(2) yes
C11 . C12 . C13 . 128.3(20) yes
C11 . C12 . H121 . 115.0 no
C13 . C12 . H121 . 116.6 no
C12 . C13 . O14 . 122.7(20) yes
C12 . C13 . C16 . 121(2) yes
O14 . C13 . C16 . 116(2) yes
C13 . O14 . Eu2 . 136.5(14) yes
C11 . C15 . H151 . 109.2 no
C11 . C15 . H152 . 108.6 no
H151 . C15 . H152 . 104.5 no
C11 . C15 . H153 . 111.2 no
H151 . C15 . H153 . 107.1 no
H152 . C15 . H153 . 115.8 no
C13 . C16 . H161 . 103.6 no
C13 . C16 . H162 . 107.2 no
H161 . C16 . H162 . 106.0 no
C13 . C16 . H163 . 107.1 no
H161 . C16 . H163 . 106.3 no
H162 . C16 . H163 . 124.8 no
Eu2 . O17 . C18 . 133.5(13) yes
O17 . C18 . C19 . 125.9(18) yes
O17 . C18 . C22 . 115.1(20) yes
C19 . C18 . C22 . 119.0(19) yes
C18 . C19 . C20 . 127.9(18) yes
C18 . C19 . H191 . 116.6 no
C20 . C19 . H191 . 115.2 no
C19 . C20 . Eu2 . 92.3(12) yes
C19 . C20 . O21 . 122.5(18) yes
Eu2 . C20 . O21 . 30.3(9) yes
C19 . C20 . C23 . 122.1(17) yes
Eu2 . C20 . C23 . 145.6(13) yes
O21 . C20 . C23 . 115.4(18) yes
C20 . O21 . Eu2 . 133.8(13) yes
C18 . C22 . H221 . 101.3 no
C18 . C22 . H222 . 105.4 no
H221 . C22 . H222 . 99.9 no
C18 . C22 . H223 . 110.6 no
H221 . C22 . H223 . 109.7 no
H222 . C22 . H223 . 126.8 no
C20 . C23 . H231 . 109.1 no
C20 . C23 . H232 . 109.8 no
H231 . C23 . H232 . 109.8 no
C20 . C23 . H233 . 107.1 no
H231 . C23 . H233 . 108.2 no
H232 . C23 . H233 . 112.8 no
Eu3 . O24 . C25 . 137.0(13) yes
O24 . C25 . C26 . 118.5(18) yes
O24 . C25 . C29 . 121.6(17) yes
C26 . C25 . C29 . 119.9(16) yes
C25 . C26 . C27 . 130.7(18) yes
C25 . C26 . H261 . 118.5 no
C27 . C26 . H261 . 110.8 no
C26 . C27 . O28 . 123.5(19) yes
C26 . C27 . C30 . 121.3(20) yes
O28 . C27 . C30 . 115(2) yes
C27 . O28 . Eu3 . 130.3(12) yes
C25 . C29 . H291 . 102.4 no
C25 . C29 . H292 . 107.0 no
H291 . C29 . H292 . 112.3 no
C25 . C29 . H293 . 105.3 no
H291 . C29 . H293 . 109.6 no
H292 . C29 . H293 . 118.5 no
C27 . C30 . H301 . 106.8 no
C27 . C30 . H302 . 110.8 no
H301 . C30 . H302 . 106.9 no
C27 . C30 . H303 . 108.0 no
H301 . C30 . H303 . 103.0 no
H302 . C30 . H303 . 120.2 no
Eu3 . O31 . C32 . 132.8(13) yes
O31 . C32 . C33 . 124.7(19) yes
O31 . C32 . C36 . 117.9(18) yes
C33 . C32 . C36 . 117.3(18) yes
C32 . C33 . C34 . 125.7(17) yes
C32 . C33 . H331 . 117.5 no
C34 . C33 . H331 . 116.7 no
C33 . C34 . O35 . 123.9(15) yes
C33 . C34 . C37 . 121.7(16) yes
O35 . C34 . C37 . 114.5(14) yes
C34 . O35 . Eu3 . 129.6(10) yes
C34 . O35 . Eu3 7_555 129.3(10) yes
Eu3 . O35 . Eu3 7_555 97.1(4) yes
C32 . C36 . H361 . 100.4 no
C32 . C36 . H362 . 106.7 no
H361 . C36 . H362 . 108.9 no
C32 . C36 . H363 . 107.0 no
H361 . C36 . H363 . 106.4 no
H362 . C36 . H363 . 124.8 no
C34 . C37 . H371 . 111.6 no
C34 . C37 . H372 . 109.7 no
H371 . C37 . H372 . 104.2 no
C34 . C37 . H373 . 112.4 no
H371 . C37 . H373 . 108.8 no
H372 . C37 . H373 . 109.9 no
H99 4_566 O40 . H99 5_655 121.5 no
H99 4_566 O40 . H99 8_646 87.5 no
H99 5_655 O40 . H99 8_646 121.5 no
H99 4_566 O40 . H99 . 121.5 no
H99 5_655 O40 . H99 . 87.5 no
H99 8_646 O40 . H99 . 121.5 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 . O3 3_555 2.486(10) yes
Eu1 . O3 5_555 2.486(10) yes
Eu1 . O3 7_555 2.486(10) yes
Eu1 . O4 3_555 2.479(10) yes
Eu1 . O4 5_555 2.479(10) yes
Eu1 . O4 7_555 2.479(10) yes
Eu1 . O3 . 2.486(10) yes
Eu1 . O4 . 2.479(10) yes
Eu2 . O10 3_555 2.477(10) yes
Eu2 . O4 3_555 2.363(11) yes
Eu2 . O2 . 2.608(3) yes
Eu2 . O4 . 2.345(10) yes
Eu2 . O10 . 2.412(11) yes
Eu2 . O14 . 2.384(13) yes
Eu2 . O17 . 2.318(14) yes
Eu2 . C20 . 3.414(18) yes
Eu2 . O21 . 2.387(12) yes
Eu3 . O35 3_555 2.461(11) yes
Eu3 . O3 3_555 2.362(10) yes
Eu3 . O1 . 2.638(3) yes
Eu3 . O3 . 2.352(10) yes
Eu3 . O24 . 2.364(12) yes
Eu3 . O28 . 2.338(12) yes
Eu3 . O31 . 2.366(13) yes
Eu3 . O35 . 2.477(11) yes
O1 . H12 . 0.837 no
O2 . H3 . 0.813 no
O3 . H32 . 0.789 no
O4 . H8 . 0.878 no
O10 . C11 . 1.36(2) yes
C11 . C12 . 1.34(3) yes
C11 . C15 . 1.49(3) yes
C12 . C13 . 1.35(3) yes
C12 . H121 . 0.958 no
C13 . O14 . 1.27(2) yes
C13 . C16 . 1.50(3) yes
C15 . H151 . 1.083 no
C15 . H152 . 0.984 no
C15 . H153 . 0.946 no
C16 . H161 . 1.118 no
C16 . H162 . 0.926 no
C16 . H163 . 0.920 no
O17 . C18 . 1.29(2) yes
C18 . C19 . 1.35(3) yes
C18 . C22 . 1.54(3) yes
C19 . C20 . 1.39(3) yes
C19 . H191 . 0.970 no
C20 . O21 . 1.30(2) yes
C20 . C23 . 1.49(3) yes
C22 . H221 . 1.148 no
C22 . H222 . 0.985 no
C22 . H223 . 0.842 no
C23 . H231 . 1.027 no
C23 . H232 . 0.971 no
C23 . H233 . 0.991 no
O24 . C25 . 1.249(19) yes
C25 . C26 . 1.40(3) yes
C25 . C29 . 1.48(3) yes
C26 . C27 . 1.37(3) yes
C26 . H261 . 0.998 no
C27 . O28 . 1.28(2) yes
C27 . C30 . 1.52(3) yes
C29 . H291 . 1.032 no
C29 . H292 . 0.935 no
C29 . H293 . 0.968 no
C30 . H301 . 1.116 no
C30 . H302 . 0.915 no
C30 . H303 . 0.971 no
O31 . C32 . 1.23(2) yes
C32 . C33 . 1.38(3) yes
C32 . C36 . 1.56(3) yes
C33 . C34 . 1.36(2) yes
C33 . H331 . 0.982 no
C34 . O35 . 1.320(19) yes
C34 . C37 . 1.48(3) yes
C36 . H361 . 1.101 no
C36 . H362 . 0.907 no
C36 . H363 . 0.938 no
C37 . H371 . 1.043 no
C37 . H372 . 1.030 no
C37 . H373 . 0.967 no
O40 . H99 4_566 0.791 no
O40 . H99 5_655 0.791 no
O40 . H99 8_646 0.791 no
O40 . H99 . 0.791 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 . H8 . O24 . 174.7 0.878 1.979 2.854 yes
O3 . H32 . O21 7_555 126.6 1.009 2.090 2.811 yes
