#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312719.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_4312719
loop_
_publ_author_name
'Patrice M. T. Piggot'
'Lincoln A. Hall'
'Andrew J. P. White'
'David J. Williams'
_publ_section_title
;
 Attempted Syntheses of Lanthanide(III) Complexes of the Anisole- and
 Anilinosquarate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8344
_journal_page_last               8352
_journal_paper_doi               10.1021/ic034922p
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C33 H34.5 Eu O18.75'
_chemical_formula_weight         883.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.6297(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.9447(4)
_cell_length_b                   13.5745(2)
_cell_length_c                   19.5747(2)
_cell_measurement_temperature    150(2)
_cell_volume                     7036.31(16)
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16036
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.8071
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       prisms
_exptl_crystal_F_000             3564
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.709
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.00049(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         14238
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.117
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1247
_refine_ls_wR_factor_obs         0.1034
_reflns_number_observed          10811
_reflns_number_total             16036
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034922psi20030801_060640_2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7036.3(2)
_cod_original_formula_sum        'C33 H34.50 O18.75 Eu'
_cod_database_code               4312719
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Eu1 Eu 0.345017(8) 1.40804(2) 0.299168(10) 0.01963(8) Uani 1 d . .
Eu2 Eu 0.149241(8) 0.90939(2) 0.244110(10) 0.02088(8) Uani 1 d . .
C1A C 0.3014(2) 1.3911(3) 0.1101(2) 0.0260(10) Uani 1 d . .
O1A O 0.30165(12) 1.3950(2) 0.1751(2) 0.0305(8) Uani 1 d . .
C2A C 0.3412(2) 1.3990(4) 0.0757(2) 0.0286(11) Uani 1 d . .
O2A O 0.38745(13) 1.4077(3) 0.0970(2) 0.0373(9) Uani 1 d . .
C3A C 0.3005(2) 1.3915(3) 0.0038(2) 0.0268(10) Uani 1 d . .
O3A O 0.29879(13) 1.3955(3) -0.0594(2) 0.0327(8) Uani 1 d . .
C4A C 0.2640(2) 1.3799(3) 0.0422(2) 0.0261(10) Uani 1 d . .
C5A C 0.2104(2) 1.3665(3) 0.0189(2) 0.0252(10) Uani 1 d . .
C6A C 0.1832(2) 1.3608(4) -0.0555(2) 0.0296(11) Uani 1 d . .
H6AA H 0.2009(2) 1.3651(4) -0.0895(2) 0.036 Uiso 1 calc R .
C7A C 0.1320(2) 1.3492(4) -0.0795(2) 0.0310(11) Uani 1 d . .
H7AA H 0.1144(2) 1.3449(4) -0.1297(2) 0.037 Uiso 1 calc R .
C8A C 0.1054(2) 1.3435(4) -0.0303(2) 0.0318(11) Uani 1 d D .
C9A C 0.1315(2) 1.3464(4) 0.0437(3) 0.0401(13) Uani 1 d . .
H9AA H 0.1137(2) 1.3396(4) 0.0774(3) 0.048 Uiso 1 calc R .
C10A C 0.1831(2) 1.3590(4) 0.0677(2) 0.0348(12) Uani 1 d . .
H10A H 0.2005(2) 1.3627(4) 0.1180(2) 0.042 Uiso 1 calc R .
O11A O 0.05456(14) 1.3328(3) -0.0543(2) 0.0557(12) Uani 1 d D .
C12A C 0.0246(4) 1.3581(9) -0.0117(6) 0.046(3) Uani 0.50 d PD 1
H12A H -0.0109(4) 1.3451(9) -0.0385(6) 0.070 Uiso 0.50 calc PR 1
H12B H 0.0290(4) 1.4282(9) 0.0007(6) 0.070 Uiso 0.50 calc PR 1
H12C H 0.0348(4) 1.3187(9) 0.0326(6) 0.070 Uiso 0.50 calc PR 1
C12' C 0.0260(4) 1.3126(9) -0.1256(5) 0.051(3) Uani 0.50 d PD 2
H12D H -0.0098(4) 1.3082(9) -0.1295(5) 0.076 Uiso 0.50 calc PR 2
H12E H 0.0370(4) 1.2498(9) -0.1404(5) 0.076 Uiso 0.50 calc PR 2
H12F H 0.0307(4) 1.3654(9) -0.1569(5) 0.076 Uiso 0.50 calc PR 2
C1B C 0.2995(2) 1.1667(4) 0.2705(2) 0.0259(10) Uani 1 d . .
O1B O 0.32651(12) 1.2408(2) 0.2749(2) 0.0317(8) Uani 1 d . .
C2B C 0.2453(2) 1.1475(3) 0.2637(2) 0.0253(10) Uani 1 d . .
O2B O 0.20912(12) 1.1955(2) 0.2665(2) 0.0298(7) Uani 1 d . .
C3B C 0.2569(2) 1.0403(3) 0.2607(2) 0.0223(9) Uani 1 d . .
O3B O 0.23159(11) 0.9627(2) 0.25266(15) 0.0268(7) Uani 1 d . .
C4B C 0.3085(2) 1.0633(3) 0.2711(2) 0.0246(10) Uani 1 d . .
C5B C 0.3546(2) 1.0051(4) 0.2833(2) 0.0257(10) Uani 1 d . .
C6B C 0.3524(2) 0.9033(4) 0.2826(3) 0.0317(11) Uani 1 d . .
H6BA H 0.3206(2) 0.8712(4) 0.2709(3) 0.038 Uiso 1 calc R .
C7B C 0.3960(2) 0.8478(4) 0.2989(3) 0.0377(12) Uani 1 d . .
H7BA H 0.3945(2) 0.7779(4) 0.2981(3) 0.045 Uiso 1 calc R .
C8B C 0.4424(2) 0.8961(4) 0.3164(3) 0.0396(13) Uani 1 d . .
C9B C 0.4456(2) 0.9973(4) 0.3179(3) 0.0391(13) Uani 1 d . .
H9BA H 0.4776(2) 1.0289(4) 0.3304(3) 0.047 Uiso 1 calc R .
C10B C 0.4015(2) 1.0526(4) 0.3008(2) 0.0326(11) Uani 1 d . .
H10B H 0.4031(2) 1.1225(4) 0.3010(2) 0.039 Uiso 1 calc R .
O11B O 0.48385(14) 0.8346(3) 0.3303(2) 0.0575(12) Uani 1 d . .
C12B C 0.5339(2) 0.8822(5) 0.3557(3) 0.060(2) Uani 1 d . .
H12A H 0.5603(2) 0.8320(5) 0.3638(3) 0.089 Uiso 1 calc R .
H12B H 0.5376(2) 0.9172(5) 0.4009(3) 0.089 Uiso 1 calc R .
H12C H 0.5369(2) 0.9291(5) 0.3193(3) 0.089 Uiso 1 calc R .
C1C C 0.3603(2) 1.3567(4) 0.5765(2) 0.0269(10) Uani 1 d . .
O1C O 0.37567(13) 1.3586(3) 0.6429(2) 0.0382(9) Uani 1 d . .
C2C C 0.3869(2) 1.3441(4) 0.5213(2) 0.0270(10) Uani 1 d . .
O2C O 0.43043(12) 1.3314(3) 0.5221(2) 0.0389(9) Uani 1 d . .
C3C C 0.3362(2) 1.3494(3) 0.4646(2) 0.0247(10) Uani 1 d . .
O3C O 0.32132(11) 1.3438(2) 0.39748(15) 0.0270(7) Uani 1 d . .
C4C C 0.3122(2) 1.3616(3) 0.5191(2) 0.0212(9) Uani 1 d . .
C5C C 0.2603(2) 1.3718(3) 0.5151(2) 0.0230(9) Uani 1 d . .
C6C C 0.2223(2) 1.3752(4) 0.4476(2) 0.0268(10) Uani 1 d . .
H6CA H 0.2312(2) 1.3720(4) 0.4047(2) 0.032 Uiso 1 calc R .
C7C C 0.1727(2) 1.3832(4) 0.4431(2) 0.0300(11) Uani 1 d . .
H7CA H 0.1473(2) 1.3860(4) 0.3973(2) 0.036 Uiso 1 calc R .
C8C C 0.1591(2) 1.3872(4) 0.5056(2) 0.0268(10) Uani 1 d D .
C9C C 0.1957(2) 1.3851(4) 0.5728(2) 0.0275(10) Uani 1 d . .
H9CA H 0.1863(2) 1.3886(4) 0.6152(2) 0.033 Uiso 1 calc R .
C10C C 0.2458(2) 1.3778(4) 0.5775(2) 0.0256(10) Uani 1 d . .
H10C H 0.2710(2) 1.3769(4) 0.6236(2) 0.031 Uiso 1 calc R .
O11C O 0.10951(12) 1.3936(3) 0.5007(2) 0.0352(9) Uani 1 d D .
C12C C 0.0726(3) 1.3935(8) 0.4315(4) 0.038(3) Uani 0.50 d PD 1
H12G H 0.0389(3) 1.3984(8) 0.4365(4) 0.057 Uiso 0.50 calc PR 1
H12H H 0.0751(3) 1.3321(8) 0.4064(4) 0.057 Uiso 0.50 calc PR 1
H12I H 0.0783(3) 1.4497(8) 0.4037(4) 0.057 Uiso 0.50 calc PR 1
C12" C 0.0930(4) 1.4104(8) 0.5626(4) 0.037(2) Uani 0.50 d PD 2
H12J H 0.0560(4) 1.4125(8) 0.5472(4) 0.055 Uiso 0.50 calc PR 2
H12K H 0.1066(4) 1.4732(8) 0.5852(4) 0.055 Uiso 0.50 calc PR 2
H12L H 0.1052(4) 1.3569(8) 0.5975(4) 0.055 Uiso 0.50 calc PR 2
C1D C 0.2030(2) 0.8886(3) 0.4333(2) 0.0293(11) Uani 1 d . .
O1D O 0.19927(12) 0.8940(2) 0.3671(2) 0.0308(8) Uani 1 d . .
C2D C 0.1654(2) 0.8937(3) 0.4730(2) 0.0279(11) Uani 1 d . .
O2D O 0.11909(13) 0.8977(3) 0.4558(2) 0.0336(8) Uani 1 d . .
C3D C 0.2096(2) 0.8884(3) 0.5418(2) 0.0303(11) Uani 1 d . .
O3D O 0.21424(13) 0.8924(3) 0.6065(2) 0.0349(8) Uani 1 d . .
C4D C 0.2436(2) 0.8788(3) 0.4992(2) 0.0274(10) Uani 1 d . .
C5D C 0.2970(2) 0.8653(4) 0.5166(2) 0.0282(11) Uani 1 d . .
C6D C 0.3282(2) 0.8669(4) 0.5893(2) 0.0348(12) Uani 1 d . .
H6DA H 0.3134(2) 0.8751(4) 0.6264(2) 0.042 Uiso 1 calc R .
C7D C 0.3793(2) 0.8569(4) 0.6070(3) 0.0429(14) Uani 1 d . .
H7DA H 0.4000(2) 0.8594(4) 0.6560(3) 0.052 Uiso 1 calc R .
C8D C 0.4012(2) 0.8430(4) 0.5522(3) 0.0422(13) Uani 1 d . .
C9D C 0.3706(2) 0.8392(4) 0.4802(3) 0.0409(13) Uani 1 d . .
H9DA H 0.3851(2) 0.8288(4) 0.4430(3) 0.049 Uiso 1 calc R .
C10D C 0.3191(2) 0.8510(4) 0.4637(2) 0.0342(12) Uani 1 d . .
H10D H 0.2983(2) 0.8491(4) 0.4147(2) 0.041 Uiso 1 calc R .
O11D O 0.45268(15) 0.8347(4) 0.5754(2) 0.0603(12) Uani 1 d . .
C12D C 0.4770(3) 0.8288(6) 0.5208(4) 0.073(2) Uani 1 d . .
H12D H 0.5136(3) 0.8230(6) 0.5439(4) 0.110 Uiso 1 calc R .
H12E H 0.4695(3) 0.8883(6) 0.4910(4) 0.110 Uiso 1 calc R .
H12F H 0.4645(3) 0.7709(6) 0.4905(4) 0.110 Uiso 1 calc R .
C1E C 0.1914(2) 0.6692(4) 0.2690(2) 0.0290(11) Uani 1 d . .
O1E O 0.16137(14) 0.7392(3) 0.2647(2) 0.0385(9) Uani 1 d . .
C2E C 0.2469(2) 0.6576(3) 0.2809(2) 0.0259(10) Uani 1 d . .
O2E O 0.28254(15) 0.7108(3) 0.2848(2) 0.0425(9) Uani 1 d . .
C3E C 0.2378(2) 0.5484(3) 0.2793(2) 0.0238(10) Uani 1 d . .
O3E O 0.26488(11) 0.4739(2) 0.2871(2) 0.0252(7) Uani 1 d . .
C4E C 0.1851(2) 0.5649(3) 0.2643(2) 0.0241(10) Uani 1 d . .
C5E C 0.1419(2) 0.4987(4) 0.2464(2) 0.0278(11) Uani 1 d . .
C6E C 0.1490(2) 0.3995(4) 0.2434(2) 0.0279(11) Uani 1 d . .
H6EA H 0.1823(2) 0.3740(4) 0.2558(2) 0.033 Uiso 1 calc R .
C7E C 0.1084(2) 0.3357(4) 0.2225(2) 0.0355(12) Uani 1 d . .
H7EA H 0.1137(2) 0.2667(4) 0.2211(2) 0.043 Uiso 1 calc R .
C8E C 0.0595(2) 0.3741(5) 0.2036(3) 0.0439(15) Uani 1 d D .
C9E C 0.0520(2) 0.4747(5) 0.2068(3) 0.046(2) Uani 1 d . .
H9EA H 0.0187(2) 0.5004(5) 0.1941(3) 0.055 Uiso 1 calc R .
C10E C 0.0931(2) 0.5377(5) 0.2285(3) 0.0426(14) Uani 1 d . .
H10E H 0.0881(2) 0.6067(5) 0.2313(3) 0.051 Uiso 1 calc R .
O11E O 0.0193(2) 0.3146(5) 0.1819(3) 0.103(2) Uani 1 d DU .
C12E C 0.0171(4) 0.2179(7) 0.1910(6) 0.058(4) Uani 0.50 d PD 1
H12M H -0.0177(4) 0.1953(7) 0.1690(6) 0.087 Uiso 0.50 calc PR 1
H12N H 0.0284(4) 0.2027(7) 0.2426(6) 0.087 Uiso 0.50 calc PR 1
H12O H 0.0391(4) 0.1845(7) 0.1681(6) 0.087 Uiso 0.50 calc PR 1
C12* C -0.0260(3) 0.3302(8) 0.1297(5) 0.037(2) Uani 0.50 d PD 2
H12P H -0.0478(3) 0.2726(8) 0.1265(5) 0.056 Uiso 0.50 calc PR 2
H12Q H -0.0206(3) 0.3406(8) 0.0833(5) 0.056 Uiso 0.50 calc PR 2
H12R H -0.0423(3) 0.3885(8) 0.1420(5) 0.056 Uiso 0.50 calc PR 2
C1F C 0.1150(2) 0.8703(3) -0.0371(2) 0.0218(9) Uani 1 d . .
O1F O 0.09887(11) 0.8835(2) -0.1035(2) 0.0266(7) Uani 1 d . .
C2F C 0.0899(2) 0.8570(4) 0.0195(2) 0.0253(10) Uani 1 d . .
O2F O 0.04671(12) 0.8583(3) 0.0217(2) 0.0361(9) Uani 1 d . .
C3F C 0.1412(2) 0.8468(3) 0.0731(2) 0.0211(9) Uani 1 d . .
O3F O 0.15720(11) 0.8323(2) 0.13965(14) 0.0253(7) Uani 1 d . .
C4F C 0.1639(2) 0.8598(3) 0.0181(2) 0.0194(9) Uani 1 d . .
C5F C 0.2154(2) 0.8660(3) 0.0188(2) 0.0198(9) Uani 1 d . .
C6F C 0.2551(2) 0.8706(4) 0.0844(2) 0.0249(10) Uani 1 d . .
H6FA H 0.2481(2) 0.8683(4) 0.1287(2) 0.030 Uiso 1 calc R .
C7F C 0.3043(2) 0.8784(4) 0.0845(2) 0.0263(10) Uani 1 d . .
H7FA H 0.3310(2) 0.8815(4) 0.1290(2) 0.032 Uiso 1 calc R .
C8F C 0.3150(2) 0.8819(3) 0.0196(2) 0.0241(10) Uani 1 d . .
C9F C 0.2766(2) 0.8767(4) -0.0456(2) 0.0278(10) Uani 1 d . .
H9FA H 0.2840(2) 0.8781(4) -0.0897(2) 0.033 Uiso 1 calc R .
C10F C 0.2269(2) 0.8695(4) -0.0458(2) 0.0254(10) Uani 1 d . .
H10F H 0.2003(2) 0.8668(4) -0.0905(2) 0.031 Uiso 1 calc R .
O11F O 0.36501(12) 0.8889(3) 0.0253(2) 0.0333(8) Uani 1 d . .
C12F C 0.3772(2) 0.8996(4) -0.0398(3) 0.0377(13) Uani 1 d . .
H12G H 0.4139(2) 0.9037(4) -0.0284(3) 0.057 Uiso 1 calc R .
H12H H 0.3616(2) 0.9598(4) -0.0647(3) 0.057 Uiso 1 calc R .
H12I H 0.3645(2) 0.8426(4) -0.0710(3) 0.057 Uiso 1 calc R .
O21 O 0.35113(14) 1.5759(3) 0.2556(2) 0.0386(9) Uani 1 d . .
O22 O 0.41160(13) 1.3993(3) 0.2437(2) 0.0434(10) Uani 1 d . .
O23 O 0.42321(12) 1.3380(3) 0.3802(2) 0.0376(9) Uani 1 d . .
O24 O 0.37304(12) 1.5241(3) 0.4000(2) 0.0332(8) Uani 1 d . .
O31 O 0.13403(12) 1.0694(2) 0.2876(2) 0.0275(7) Uani 1 d . .
O32 O 0.08860(13) 0.8791(3) 0.3089(2) 0.0347(8) Uani 1 d . .
O33 O 0.06042(12) 0.9043(3) 0.1638(2) 0.0346(9) Uani 1 d . .
O34 O 0.13967(12) 1.0374(2) 0.15253(15) 0.0305(8) Uani 1 d . .
O40 O 0.0068(3) 1.2488(6) -0.1978(4) 0.042(2) Uani 0.50 d P 1
O50 O -0.0171(2) 0.0008(5) 0.1920(3) 0.0279(14) Uani 0.50 d P 1
O51 O 0.0028(2) 0.0777(5) 0.1714(3) 0.0255(14) Uani 0.50 d P 2
O60 O 0.0587(4) 0.8844(8) 0.5504(6) 0.031(3) Uani 0.50 d P .
O61 O 0.0583(10) 0.9137(14) 0.5434(13) 0.024(6) Uiso 0.25 d P .
O62 O 0.0615(9) 0.8592(16) 0.5593(13) 0.015(5) Uiso 0.25 d P .
O70 O 0.4661(3) 0.3909(6) 0.8983(5) 0.085(3) Uani 0.70 d PU .
O71 O 0.4713(11) 0.4142(22) 0.9369(15) 0.127(8) Uiso 0.30 d PU .
O80 O 0.5214(5) 0.4466(12) 0.8288(7) 0.059(4) Uiso 0.30 d P .
O81 O 0.5164(9) 0.3533(19) 0.8043(12) 0.071(7) Uiso 0.20 d P .
O82 O 0.5431(7) 0.4151(14) 0.7474(9) 0.059(5) Uiso 0.25 d P .
O83 O 0.5389(8) 0.3358(17) 0.7477(10) 0.072(5) Uiso 0.25 d P .
O90 O 0.5173(5) 0.5775(10) 0.9266(7) 0.046(3) Uiso 0.30 d P .
O91 O 0.5060(5) 0.5759(11) 0.8572(8) 0.056(4) Uiso 0.30 d P .
O92 O 0.5059(5) 0.6502(10) 0.8419(7) 0.046(3) Uiso 0.30 d P .
O93 O 0.4924(14) 0.7365(29) 0.7790(18) 0.044(9) Uiso 0.10 d P .
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'
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
O1B Eu1 O1A 73.12(11) . . ?
O1B Eu1 O3E 101.93(11) . 1_565 ?
O1A Eu1 O3E 76.39(11) . 1_565 ?
O1B Eu1 O3C 73.14(11) . . ?
O1A Eu1 O3C 128.36(11) . . ?
O3E Eu1 O3C 73.74(10) 1_565 . ?
O1B Eu1 O22 90.73(12) . . ?
O1A Eu1 O22 75.57(11) . . ?
O3E Eu1 O22 144.21(11) 1_565 . ?
O3C Eu1 O22 141.96(11) . . ?
O1B Eu1 O23 81.29(12) . . ?
O1A Eu1 O23 134.46(11) . . ?
O3E Eu1 O23 146.90(10) 1_565 . ?
O3C Eu1 O23 75.87(11) . . ?
O22 Eu1 O23 67.62(11) . . ?
O1B Eu1 O24 141.20(11) . . ?
O1A Eu1 O24 143.90(12) . . ?
O3E Eu1 O24 83.42(11) 1_565 . ?
O3C Eu1 O24 71.67(11) . . ?
O22 Eu1 O24 107.30(12) . . ?
O23 Eu1 O24 74.80(12) . . ?
O1B Eu1 O21 149.69(11) . . ?
O1A Eu1 O21 77.39(11) . . ?
O3E Eu1 O21 77.40(12) 1_565 . ?
O3C Eu1 O21 133.23(11) . . ?
O22 Eu1 O21 75.14(13) . . ?
O23 Eu1 O21 116.01(12) . . ?
O24 Eu1 O21 69.11(11) . . ?
O1E Eu2 O3B 101.81(12) . . ?
O1E Eu2 O3F 70.48(11) . . ?
O3B Eu2 O3F 80.73(10) . . ?
O1E Eu2 O1D 74.56(11) . . ?
O3B Eu2 O1D 73.20(11) . . ?
O3F Eu2 O1D 130.43(11) . . ?
O1E Eu2 O31 148.62(10) . . ?
O3B Eu2 O31 88.67(11) . . ?
O3F Eu2 O31 140.84(10) . . ?
O1D Eu2 O31 80.52(11) . . ?
O1E Eu2 O34 143.00(11) . . ?
O3B Eu2 O34 73.22(10) . . ?
O3F Eu2 O34 72.55(10) . . ?
O1D Eu2 O34 134.07(11) . . ?
O31 Eu2 O34 68.30(10) . . ?
O1E Eu2 O32 80.35(12) . . ?
O3B Eu2 O32 146.21(10) . . ?
O3F Eu2 O32 129.98(11) . . ?
O1D Eu2 O32 75.03(11) . . ?
O31 Eu2 O32 74.97(11) . . ?
O34 Eu2 O32 124.41(11) . . ?
O1E Eu2 O33 98.14(13) . . ?
O3B Eu2 O33 143.87(10) . . ?
O3F Eu2 O33 77.98(10) . . ?
O1D Eu2 O33 141.81(11) . . ?
O31 Eu2 O33 89.72(11) . . ?
O34 Eu2 O33 72.70(11) . . ?
O32 Eu2 O33 66.78(10) . . ?
O1A C1A C4A 135.4(5) . . ?
O1A C1A C2A 133.5(4) . . ?
C4A C1A C2A 91.1(4) . . ?
C1A O1A Eu1 151.0(3) . . ?
O2A C2A C1A 135.8(4) . . ?
O2A C2A C3A 136.2(4) . . ?
C1A C2A C3A 88.0(4) . . ?
O3A C3A C4A 136.1(4) . . ?
O3A C3A C2A 135.7(5) . . ?
C4A C3A C2A 88.3(3) . . ?
C1A C4A C5A 134.3(4) . . ?
C1A C4A C3A 92.6(4) . . ?
C5A C4A C3A 133.1(4) . . ?
C10A C5A C6A 117.9(4) . . ?
C10A C5A C4A 122.2(4) . . ?
C6A C5A C4A 119.9(4) . . ?
C7A C6A C5A 121.3(4) . . ?
C6A C7A C8A 120.1(4) . . ?
O11A C8A C7A 119.9(4) . . ?
O11A C8A C9A 120.4(4) . . ?
C7A C8A C9A 119.7(5) . . ?
C10A C9A C8A 120.0(5) . . ?
C9A C10A C5A 120.9(4) . . ?
C8A O11A C12' 124.7(6) . . ?
C8A O11A C12A 121.8(6) . . ?
O1B C1B C4B 133.9(5) . . ?
O1B C1B C2B 136.1(5) . . ?
C4B C1B C2B 90.1(4) . . ?
C1B O1B Eu1 152.5(3) . . ?
O2B C2B C3B 135.6(4) . . ?
O2B C2B C1B 137.1(5) . . ?
C3B C2B C1B 87.0(3) . . ?
O3B C3B C4B 135.1(4) . . ?
O3B C3B C2B 134.7(4) . . ?
C4B C3B C2B 90.2(4) . . ?
C3B O3B Eu2 139.9(3) . . ?
C1B C4B C3B 92.6(4) . . ?
C1B C4B C5B 132.6(4) . . ?
C3B C4B C5B 134.6(4) . . ?
C6B C5B C10B 119.8(5) . . ?
C6B C5B C4B 120.3(4) . . ?
C10B C5B C4B 119.8(4) . . ?
C7B C6B C5B 120.7(5) . . ?
C6B C7B C8B 118.9(5) . . ?
C9B C8B O11B 123.6(5) . . ?
C9B C8B C7B 121.6(5) . . ?
O11B C8B C7B 114.8(5) . . ?
C8B C9B C10B 119.1(5) . . ?
C9B C10B C5B 119.9(5) . . ?
C8B O11B C12B 116.5(5) . . ?
O1C C1C C4C 137.7(4) . . ?
O1C C1C C2C 132.5(4) . . ?
C4C C1C C2C 89.9(3) . . ?
O2C C2C C3C 135.9(4) . . ?
O2C C2C C1C 136.5(4) . . ?
C3C C2C C1C 87.6(4) . . ?
O3C C3C C4C 135.3(4) . . ?
O3C C3C C2C 134.0(4) . . ?
C4C C3C C2C 90.7(3) . . ?
C3C O3C Eu1 137.8(3) . . ?
C5C C4C C3C 132.4(4) . . ?
C5C C4C C1C 135.8(4) . . ?
C3C C4C C1C 91.9(4) . . ?
C10C C5C C6C 118.3(4) . . ?
C10C C5C C4C 121.7(4) . . ?
C6C C5C C4C 120.0(4) . . ?
C7C C6C C5C 120.6(4) . . ?
C6C C7C C8C 120.2(4) . . ?
O11C C8C C9C 119.6(4) . . ?
O11C C8C C7C 119.8(4) . . ?
C9C C8C C7C 120.6(4) . . ?
C10C C9C C8C 119.4(4) . . ?
C9C C10C C5C 120.9(4) . . ?
C8C O11C C12C 118.7(5) . . ?
C8C O11C C12" 122.8(5) . . ?
O1D C1D C4D 135.4(5) . . ?
O1D C1D C2D 133.3(4) . . ?
C4D C1D C2D 91.3(4) . . ?
C1D O1D Eu2 150.5(3) . . ?
O2D C2D C1D 135.5(4) . . ?
O2D C2D C3D 137.3(4) . . ?
C1D C2D C3D 87.2(4) . . ?
O3D C3D C4D 136.0(5) . . ?
O3D C3D C2D 134.5(5) . . ?
C4D C3D C2D 89.5(4) . . ?
C1D C4D C5D 134.0(4) . . ?
C1D C4D C3D 91.9(4) . . ?
C5D C4D C3D 134.1(4) . . ?
C10D C5D C6D 118.7(5) . . ?
C10D C5D C4D 121.4(4) . . ?
C6D C5D C4D 119.9(4) . . ?
C7D C6D C5D 120.8(5) . . ?
C6D C7D C8D 119.8(5) . . ?
O11D C8D C9D 124.8(5) . . ?
O11D C8D C7D 115.2(5) . . ?
C9D C8D C7D 119.9(5) . . ?
C10D C9D C8D 119.1(5) . . ?
C5D C10D C9D 121.7(5) . . ?
C8D O11D C12D 117.0(5) . . ?
O1E C1E C4E 133.2(5) . . ?
O1E C1E C2E 136.5(5) . . ?
C4E C1E C2E 90.3(4) . . ?
C1E O1E Eu2 144.5(4) . . ?
O2E C2E C3E 136.0(5) . . ?
O2E C2E C1E 137.2(5) . . ?
C3E C2E C1E 86.5(4) . . ?
O3E C3E C4E 134.6(4) . . ?
O3E C3E C2E 135.0(4) . . ?
C4E C3E C2E 90.4(4) . . ?
C3E O3E Eu1 147.7(3) . 1_545 ?
C3E C4E C1E 92.6(4) . . ?
C3E C4E C5E 132.6(4) . . ?
C1E C4E C5E 134.6(4) . . ?
C6E C5E C10E 120.4(5) . . ?
C6E C5E C4E 119.9(4) . . ?
C10E C5E C4E 119.7(5) . . ?
C5E C6E C7E 121.0(5) . . ?
C6E C7E C8E 119.0(5) . . ?
O11E C8E C9E 119.0(6) . . ?
O11E C8E C7E 120.7(6) . . ?
C9E C8E C7E 120.3(5) . . ?
C10E C9E C8E 120.0(5) . . ?
C9E C10E C5E 119.2(6) . . ?
C12E O11E C8E 128.6(7) . . ?
C8E O11E C12* 128.9(7) . . ?
O1F C1F C4F 137.0(4) . . ?
O1F C1F C2F 133.5(4) . . ?
C4F C1F C2F 89.4(3) . . ?
O2F C2F C3F 135.8(4) . . ?
O2F C2F C1F 136.5(4) . . ?
C3F C2F C1F 87.6(3) . . ?
O3F C3F C4F 135.2(4) . . ?
O3F C3F C2F 133.8(4) . . ?
C4F C3F C2F 91.0(3) . . ?
C3F O3F Eu2 136.7(3) . . ?
C3F C4F C5F 133.3(4) . . ?
C3F C4F C1F 92.0(3) . . ?
C5F C4F C1F 134.6(4) . . ?
C10F C5F C6F 118.7(4) . . ?
C10F C5F C4F 120.7(4) . . ?
C6F C5F C4F 120.5(4) . . ?
C7F C6F C5F 120.1(4) . . ?
C6F C7F C8F 120.4(4) . . ?
O11F C8F C9F 123.5(4) . . ?
O11F C8F C7F 115.9(4) . . ?
C9F C8F C7F 120.6(4) . . ?
C8F C9F C10F 119.1(4) . . ?
C9F C10F C5F 121.1(4) . . ?
C8F O11F C12F 117.5(4) . . ?
O80 O81 O83 113.8(21) . . ?
O80 O81 O83 110.0(19) . 2_656 ?
O83 O81 O83 93.3(18) . 2_656 ?
O80 O81 O82 75.9(15) . . ?
O83 O81 O82 38.3(11) . . ?
O83 O81 O82 101.1(16) 2_656 . ?
O83 O82 O81 56.5(15) . . ?
O82 O83 O81 85.1(19) . . ?
O82 O83 O81 86.1(19) . 2_656 ?
O81 O83 O81 83.9(18) . 2_656 ?
O92 O91 O90 105.2(15) . . ?
O91 O92 O93 150.6(19) . . ?
O93 O93 O92 125.1(24) 2_656 . ?
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 O1B 2.343(3) . ?
Eu1 O1A 2.349(3) . ?
Eu1 O3E 2.352(3) 1_565 ?
Eu1 O3C 2.391(3) . ?
Eu1 O22 2.439(3) . ?
Eu1 O23 2.445(3) . ?
Eu1 O24 2.450(3) . ?
Eu1 O21 2.458(3) . ?
Eu2 O1E 2.351(3) . ?
Eu2 O3B 2.367(3) . ?
Eu2 O3F 2.370(3) . ?
Eu2 O1D 2.375(3) . ?
Eu2 O31 2.419(3) . ?
Eu2 O34 2.449(3) . ?
Eu2 O32 2.453(3) . ?
Eu2 O33 2.479(3) . ?
C1A O1A 1.271(5) . ?
C1A C4A 1.412(6) . ?
C1A C2A 1.478(7) . ?
C2A O2A 1.230(6) . ?
C2A C3A 1.506(6) . ?
C3A O3A 1.224(5) . ?
C3A C4A 1.456(6) . ?
C4A C5A 1.431(7) . ?
C5A C10A 1.402(6) . ?
C5A C6A 1.414(6) . ?
C6A C7A 1.366(7) . ?
C7A C8A 1.393(7) . ?
C8A O11A 1.354(6) . ?
C8A C9A 1.399(7) . ?
C9A C10A 1.377(7) . ?
O11A C12' 1.395(7) . ?
O11A C12A 1.400(7) . ?
C1B O1B 1.244(5) . ?
C1B C4B 1.426(7) . ?
C1B C2B 1.499(6) . ?
C2B O2B 1.219(5) . ?
C2B C3B 1.496(6) . ?
C3B O3B 1.251(5) . ?
C3B C4B 1.426(6) . ?
C4B C5B 1.463(6) . ?
C5B C6B 1.383(7) . ?
C5B C10B 1.402(7) . ?
C6B C7B 1.380(7) . ?
C7B C8B 1.393(8) . ?
C8B C9B 1.376(8) . ?
C8B O11B 1.383(6) . ?
C9B C10B 1.390(7) . ?
O11B C12B 1.475(7) . ?
C1C O1C 1.232(5) . ?
C1C C4C 1.454(6) . ?
C1C C2C 1.504(6) . ?
C2C O2C 1.223(5) . ?
C2C C3C 1.498(6) . ?
C3C O3C 1.248(5) . ?
C3C C4C 1.438(6) . ?
C4C C5C 1.433(6) . ?
C5C C10C 1.405(6) . ?
C5C C6C 1.408(6) . ?
C6C C7C 1.365(6) . ?
C7C C8C 1.392(7) . ?
C8C O11C 1.362(5) . ?
C8C C9C 1.384(6) . ?
C9C C10C 1.379(6) . ?
O11C C12C 1.416(7) . ?
O11C C12" 1.445(7) . ?
C1D O1D 1.268(5) . ?
C1D C4D 1.426(6) . ?
C1D C2D 1.494(7) . ?
C2D O2D 1.230(6) . ?
C2D C3D 1.511(6) . ?
C3D O3D 1.234(5) . ?
C3D C4D 1.455(7) . ?
C4D C5D 1.433(7) . ?
C5D C10D 1.378(7) . ?
C5D C6D 1.411(6) . ?
C6D C7D 1.365(7) . ?
C7D C8D 1.408(8) . ?
C8D O11D 1.367(6) . ?
C8D C9D 1.397(7) . ?
C9D C10D 1.381(7) . ?
O11D C12D 1.440(8) . ?
C1E O1E 1.252(6) . ?
C1E C4E 1.426(7) . ?
C1E C2E 1.504(7) . ?
C2E O2E 1.213(6) . ?
C2E C3E 1.503(6) . ?
C3E O3E 1.242(5) . ?
C3E C4E 1.423(6) . ?
O3E Eu1 2.352(3) 1_545 ?
C4E C5E 1.455(7) . ?
C5E C6E 1.365(7) . ?
C5E C10E 1.400(7) . ?
C6E C7E 1.381(7) . ?
C7E C8E 1.397(8) . ?
C8E O11E 1.338(7) . ?
C8E C9E 1.387(9) . ?
C9E C10E 1.384(8) . ?
O11E C12E 1.328(8) . ?
O11E C12* 1.366(7) . ?
C1F O1F 1.246(5) . ?
C1F C4F 1.452(6) . ?
C1F C2F 1.500(6) . ?
C2F O2F 1.221(5) . ?
C2F C3F 1.488(6) . ?
C3F O3F 1.251(5) . ?
C3F C4F 1.424(6) . ?
C4F C5F 1.437(6) . ?
C5F C10F 1.403(6) . ?
C5F C6F 1.406(6) . ?
C6F C7F 1.378(6) . ?
C7F C8F 1.397(6) . ?
C8F O11F 1.368(5) . ?
C8F C9F 1.383(6) . ?
C9F C10F 1.391(6) . ?
O11F C12F 1.429(6) . ?
O61 O62 0.80(3) . ?
O70 O71 0.79(3) . ?
O80 O81 1.35(3) . ?
O81 O83 1.46(3) . ?
O81 O83 1.57(3) 2_656 ?
O81 O82 1.74(3) . ?
O82 O83 1.08(2) . ?
O83 O81 1.57(3) 2_656 ?
O90 O91 1.29(2) . ?
O91 O92 1.05(2) . ?
O92 O93 1.65(4) . ?
O93 O93 1.33(7) 2_656 ?
