#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:12:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179317 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/14/4321468.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_4321468
loop_
_publ_author_name
'Pascal Froidevaux'
'Jack M. Harrowfield'
'Alexander N. Sobolev'
_publ_section_title
;
 Calixarenes as Scaffolds: Introduction of Tridentate Rare Earth Metal
 Binding Units into Calix[4]arene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4678
_journal_page_last               4687
_journal_paper_doi               10.1021/ic000353z
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety
'Eu2 (C61 H78 N3 O7)2 (C3 H7 N O)4, 4(C3 H7 N O)'
_chemical_formula_sum            'C146 H212 Eu2 N14 O22'
_chemical_formula_weight         2819.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.93(1)
_cell_angle_beta                 108.14(1)
_cell_angle_gamma                108.28(1)
_cell_formula_units_Z            1
_cell_length_a                   12.483(1)
_cell_length_b                   19.099(1)
_cell_length_c                   19.176(1)
_cell_measurement_reflns_used    7078
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.28
_cell_volume                     3910.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL, v. 5.1'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13772
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.7585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker area detector absorption corrections'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.052
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.0000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         13772
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          9.358
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1316P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2014
_reflns_number_gt                10197
_reflns_number_total             13772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000353z_3.cif
_cod_data_source_block           EuL3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3910.7(4)
_cod_database_code               4321468
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.14512(3) 0.098000(18) 0.032802(18) 0.03292(15) Uani 1 1 d . . .
C1 C 0.5307(6) 0.1901(4) 0.1775(5) 0.0507(19) Uani 1 1 d . . .
H1A H 0.6206 0.2075 0.1928 0.061 Uiso 1 1 calc R . .
H1B H 0.4911 0.1709 0.1202 0.061 Uiso 1 1 calc R . .
C11 C 0.4054(6) 0.2733(4) 0.1631(4) 0.0424(17) Uani 1 1 d . . .
C12 C 0.5025(6) 0.2587(4) 0.2074(4) 0.0465(18) Uani 1 1 d . . .
C13 C 0.5706(7) 0.3055(4) 0.2852(4) 0.052(2) Uani 1 1 d . . .
H13A H 0.6371 0.2956 0.3156 0.062 Uiso 1 1 calc R . .
C14 C 0.5452(6) 0.3647(4) 0.3189(4) 0.053(2) Uani 1 1 d D A .
C15 C 0.4413(7) 0.3742(4) 0.2743(4) 0.0488(19) Uani 1 1 d . . .
H15A H 0.4185 0.4127 0.2973 0.059 Uiso 1 1 calc R . .
C16 C 0.3701(7) 0.3289(4) 0.1968(4) 0.0456(18) Uani 1 1 d . . .
C17 C 0.6302(5) 0.4205(3) 0.4024(4) 0.059(2) Uani 1 1 d D . .
C171 C 0.5589(9) 0.4409(6) 0.4504(7) 0.042(3) Uiso 0.50 1 d PD A 1
H17A H 0.5078 0.3935 0.4563 0.063 Uiso 0.50 1 calc PR A 1
H17B H 0.5062 0.4646 0.4239 0.063 Uiso 0.50 1 calc PR A 1
H17C H 0.6172 0.4777 0.5017 0.063 Uiso 0.50 1 calc PR A 1
C172 C 0.7153(10) 0.3856(7) 0.4465(7) 0.048(4) Uiso 0.50 1 d PD A 1
H17D H 0.6654 0.3369 0.4508 0.072 Uiso 0.50 1 calc PR A 1
H17E H 0.7697 0.4225 0.4984 0.072 Uiso 0.50 1 calc PR A 1
H17F H 0.7650 0.3754 0.4183 0.072 Uiso 0.50 1 calc PR A 1
C173 C 0.7105(9) 0.4961(5) 0.3944(7) 0.034(3) Uiso 0.50 1 d PD A 1
H17G H 0.7542 0.4837 0.3625 0.050 Uiso 0.50 1 calc PR A 1
H17H H 0.7703 0.5317 0.4458 0.050 Uiso 0.50 1 calc PR A 1
H17I H 0.6581 0.5208 0.3698 0.050 Uiso 0.50 1 calc PR A 1
C174 C 0.5644(15) 0.4661(8) 0.4350(11) 0.107(9) Uiso 0.50 1 d PD A 2
H17J H 0.5021 0.4313 0.4477 0.161 Uiso 0.50 1 calc PR A 2
H17K H 0.5246 0.4867 0.3961 0.161 Uiso 0.50 1 calc PR A 2
H17L H 0.6246 0.5093 0.4818 0.161 Uiso 0.50 1 calc PR A 2
C175 C 0.6774(15) 0.3796(11) 0.4600(10) 0.106(8) Uiso 0.50 1 d PD A 2
H17M H 0.6088 0.3332 0.4542 0.159 Uiso 0.50 1 calc PR A 2
H17N H 0.7132 0.4153 0.5130 0.159 Uiso 0.50 1 calc PR A 2
H17O H 0.7402 0.3644 0.4492 0.159 Uiso 0.50 1 calc PR A 2
C176 C 0.7417(11) 0.4788(7) 0.3958(9) 0.058(5) Uiso 0.50 1 d PD A 2
H17P H 0.8055 0.4581 0.4012 0.087 Uiso 0.50 1 calc PR A 2
H17Q H 0.7747 0.5286 0.4367 0.087 Uiso 0.50 1 calc PR A 2
H17R H 0.7158 0.4866 0.3451 0.087 Uiso 0.50 1 calc PR A 2
O11 O 0.3418(4) 0.2337(2) 0.0839(3) 0.0423(11) Uani 1 1 d D . .
C2 C 0.1885(6) -0.0456(4) 0.1640(4) 0.0416(16) Uani 1 1 d . . .
H2A H 0.1589 -0.0581 0.1071 0.050 Uiso 1 1 calc R . .
H2B H 0.1795 -0.0946 0.1764 0.050 Uiso 1 1 calc R . .
C21 C 0.3638(6) 0.0687(4) 0.1696(4) 0.0420(16) Uani 1 1 d . . .
C22 C 0.3235(7) 0.0102(4) 0.2015(4) 0.0432(17) Uani 1 1 d . . .
C23 C 0.4032(7) 0.0079(5) 0.2687(4) 0.0519(19) Uani 1 1 d . . .
H23A H 0.3739 -0.0325 0.2888 0.062 Uiso 1 1 calc R . .
C24 C 0.5233(7) 0.0613(5) 0.3080(4) 0.058(2) Uani 1 1 d D B .
C25 C 0.5625(7) 0.1197(5) 0.2773(5) 0.057(2) Uani 1 1 d . . .
H25A H 0.6440 0.1583 0.3039 0.068 Uiso 1 1 calc R . .
C26 C 0.4859(6) 0.1240(4) 0.2084(4) 0.0463(18) Uani 1 1 d . . .
C27 C 0.6077(6) 0.0537(4) 0.3825(4) 0.087(3) Uani 1 1 d D . .
C271 C 0.7191(14) 0.1312(8) 0.4297(13) 0.165(14) Uiso 0.50 1 d PD B 1
H27A H 0.7714 0.1258 0.4767 0.247 Uiso 0.50 1 calc PR B 1
H27B H 0.6906 0.1719 0.4441 0.247 Uiso 0.50 1 calc PR B 1
H27C H 0.7664 0.1454 0.3985 0.247 Uiso 0.50 1 calc PR B 1
C272 C 0.6543(16) -0.0089(9) 0.3592(14) 0.149(12) Uiso 0.50 1 d PD B 1
H27D H 0.7093 -0.0133 0.4058 0.224 Uiso 0.50 1 calc PR B 1
H27E H 0.6991 0.0057 0.3268 0.224 Uiso 0.50 1 calc PR B 1
H27F H 0.5842 -0.0590 0.3301 0.224 Uiso 0.50 1 calc PR B 1
C273 C 0.5391(18) 0.0302(12) 0.4340(11) 0.102(7) Uiso 0.50 1 d PD B 1
H27G H 0.5957 0.0270 0.4808 0.153 Uiso 0.50 1 calc PR B 1
H27H H 0.4704 -0.0206 0.4055 0.153 Uiso 0.50 1 calc PR B 1
H27I H 0.5076 0.0692 0.4486 0.153 Uiso 0.50 1 calc PR B 1
C274 C 0.7443(11) 0.1030(9) 0.4047(13) 0.109(8) Uiso 0.50 1 d PD B 2
H27J H 0.7942 0.0972 0.4523 0.164 Uiso 0.50 1 calc PR B 2
H27K H 0.7573 0.1578 0.4133 0.164 Uiso 0.50 1 calc PR B 2
H27L H 0.7684 0.0854 0.3628 0.164 Uiso 0.50 1 calc PR B 2
C275 C 0.5908(16) -0.0311(7) 0.3746(11) 0.080(6) Uiso 0.50 1 d PD B 2
H27M H 0.6466 -0.0332 0.4225 0.120 Uiso 0.50 1 calc PR B 2
H27N H 0.6093 -0.0520 0.3311 0.120 Uiso 0.50 1 calc PR B 2
H27O H 0.5056 -0.0623 0.3653 0.120 Uiso 0.50 1 calc PR B 2
C276 C 0.571(2) 0.0837(11) 0.4479(12) 0.136(11) Uiso 0.50 1 d PD B 2
H27P H 0.6241 0.0817 0.4967 0.204 Uiso 0.50 1 calc PR B 2
H27Q H 0.4851 0.0511 0.4357 0.204 Uiso 0.50 1 calc PR B 2
H27R H 0.5800 0.1376 0.4530 0.204 Uiso 0.50 1 calc PR B 2
O21 O 0.2899(4) 0.0719(3) 0.1051(3) 0.0397(11) Uani 1 1 d . . .
C3 C -0.0858(6) 0.1056(4) 0.1453(4) 0.0402(16) Uani 1 1 d . . .
H3A H -0.1641 0.0941 0.1524 0.048 Uiso 1 1 calc R . .
H3B H -0.1061 0.0875 0.0891 0.048 Uiso 1 1 calc R . .
C31 C 0.0356(6) 0.0196(3) 0.1487(3) 0.0322(14) Uani 1 1 d . . .
C32 C -0.0188(6) 0.0616(4) 0.1843(3) 0.0329(14) Uani 1 1 d . . .
C33 C -0.0074(6) 0.0637(4) 0.2601(4) 0.0420(17) Uani 1 1 d . . .
H33A H -0.0468 0.0902 0.2831 0.050 Uiso 1 1 calc R . .
C34 C 0.0584(6) 0.0289(4) 0.3027(3) 0.0429(17) Uani 1 1 d D C .
C35 C 0.1195(7) -0.0052(4) 0.2693(4) 0.0460(18) Uani 1 1 d . . .
H35A H 0.1693 -0.0268 0.2985 0.055 Uiso 1 1 calc R . .
C36 C 0.1117(6) -0.0098(4) 0.1929(4) 0.0371(15) Uani 1 1 d . . .
C37 C 0.0604(5) 0.0286(3) 0.3839(4) 0.055(2) Uani 1 1 d D . .
C371 C -0.0259(13) -0.0496(7) 0.3823(13) 0.126(10) Uiso 0.50 1 d PD C 1
H37A H -0.0120 -0.0918 0.3536 0.189 Uiso 0.50 1 calc PR C 1
H37B H -0.1114 -0.0564 0.3568 0.189 Uiso 0.50 1 calc PR C 1
H37C H -0.0094 -0.0507 0.4354 0.189 Uiso 0.50 1 calc PR C 1
C372 C 0.1909(9) 0.0466(10) 0.4398(11) 0.110(8) Uiso 0.50 1 d PD C 1
H37D H 0.2144 0.0038 0.4240 0.165 Uiso 0.50 1 calc PR C 1
H37E H 0.1937 0.0529 0.4923 0.165 Uiso 0.50 1 calc PR C 1
H37F H 0.2482 0.0948 0.4388 0.165 Uiso 0.50 1 calc PR C 1
C373 C 0.0205(16) 0.0918(8) 0.4147(13) 0.122(9) Uiso 0.50 1 d PD C 1
H37G H -0.0635 0.0806 0.3799 0.183 Uiso 0.50 1 calc PR C 1
H37H H 0.0763 0.1425 0.4175 0.183 Uiso 0.50 1 calc PR C 1
H37I H 0.0231 0.0927 0.4665 0.183 Uiso 0.50 1 calc PR C 1
C374 C -0.0698(8) -0.0218(6) 0.3732(7) 0.039(3) Uiso 0.50 1 d PD C 2
H37J H -0.0904 -0.0762 0.3459 0.058 Uiso 0.50 1 calc PR C 2
H37K H -0.1285 -0.0039 0.3429 0.058 Uiso 0.50 1 calc PR C 2
H37L H -0.0738 -0.0176 0.4240 0.058 Uiso 0.50 1 calc PR C 2
C375 C 0.1483(10) -0.0061(7) 0.4234(9) 0.076(5) Uiso 0.50 1 d PD C 2
H37M H 0.1377 -0.0530 0.3859 0.114 Uiso 0.50 1 calc PR C 2
H37N H 0.1302 -0.0195 0.4665 0.114 Uiso 0.50 1 calc PR C 2
H37O H 0.2332 0.0321 0.4430 0.114 Uiso 0.50 1 calc PR C 2
C376 C 0.0979(11) 0.1104(5) 0.4371(7) 0.051(4) Uiso 0.50 1 d PD C 2
H37P H 0.1868 0.1333 0.4679 0.077 Uiso 0.50 1 calc PR C 2
H37Q H 0.0543 0.1074 0.4718 0.077 Uiso 0.50 1 calc PR C 2
H37R H 0.0766 0.1428 0.4058 0.077 Uiso 0.50 1 calc PR C 2
O31 O 0.0147(4) 0.0080(2) 0.0729(2) 0.0321(10) Uani 1 1 d . . .
C4 C 0.2535(7) 0.3382(4) 0.1539(5) 0.051(2) Uani 1 1 d . . .
H4A H 0.2726 0.3942 0.1615 0.062 Uiso 1 1 calc R . .
H4B H 0.2244 0.3116 0.0978 0.062 Uiso 1 1 calc R . .
C41 C 0.0862(6) 0.2248(4) 0.1555(4) 0.0381(15) Uani 1 1 d . . .
C42 C 0.1517(6) 0.3056(4) 0.1804(4) 0.0449(17) Uani 1 1 d . . .
C43 C 0.1215(7) 0.3533(4) 0.2289(5) 0.055(2) Uani 1 1 d . . .
H43A H 0.1673 0.4080 0.2466 0.066 Uiso 1 1 calc R . .
C44 C 0.0261(7) 0.3233(5) 0.2523(5) 0.062(2) Uani 1 1 d D D .
C45 C -0.0388(6) 0.2433(4) 0.2249(4) 0.0500(19) Uani 1 1 d . . .
H45A H -0.1050 0.2216 0.2394 0.060 Uiso 1 1 calc R . .
C46 C -0.0111(6) 0.1931(4) 0.1769(4) 0.0407(16) Uani 1 1 d . . .
C47 C -0.0054(6) 0.3752(4) 0.3086(5) 0.098(4) Uani 1 1 d D . .
C471 C 0.0575(13) 0.4631(6) 0.3159(10) 0.072(5) Uiso 0.50 1 d PD D 1
H47A H 0.1447 0.4839 0.3503 0.108 Uiso 0.50 1 calc PR D 1
H47B H 0.0173 0.4927 0.3373 0.108 Uiso 0.50 1 calc PR D 1
H47C H 0.0497 0.4675 0.2646 0.108 Uiso 0.50 1 calc PR D 1
C472 C 0.0437(17) 0.3667(12) 0.3914(10) 0.142(11) Uiso 0.50 1 d PD D 1
H47D H 0.1223 0.3615 0.4017 0.213 Uiso 0.50 1 calc PR D 1
H47E H -0.0161 0.3204 0.3936 0.213 Uiso 0.50 1 calc PR D 1
H47F H 0.0554 0.4129 0.4304 0.213 Uiso 0.50 1 calc PR D 1
C473 C -0.1478(10) 0.3525(11) 0.2812(13) 0.119(9) Uiso 0.50 1 d PD D 1
H47G H -0.1817 0.3147 0.3049 0.179 Uiso 0.50 1 calc PR D 1
H47H H -0.1873 0.3295 0.2247 0.179 Uiso 0.50 1 calc PR D 1
H47I H -0.1631 0.3991 0.2968 0.179 Uiso 0.50 1 calc PR D 1
C474 C 0.1017(14) 0.4567(7) 0.3597(11) 0.098(7) Uiso 0.50 1 d PD D 2
H47J H 0.1717 0.4494 0.3933 0.147 Uiso 0.50 1 calc PR D 2
H47K H 0.0730 0.4867 0.3915 0.147 Uiso 0.50 1 calc PR D 2
H47L H 0.1271 0.4850 0.3260 0.147 Uiso 0.50 1 calc PR D 2
C475 C -0.052(2) 0.3347(14) 0.3639(12) 0.170(14) Uiso 0.50 1 d PD D 2
H47M H 0.0149 0.3260 0.3993 0.255 Uiso 0.50 1 calc PR D 2
H47N H -0.1213 0.2847 0.3330 0.255 Uiso 0.50 1 calc PR D 2
H47O H -0.0784 0.3681 0.3939 0.255 Uiso 0.50 1 calc PR D 2
C476 C -0.1143(14) 0.3890(12) 0.2535(12) 0.118(9) Uiso 0.50 1 d PD D 2
H47P H -0.1892 0.3411 0.2315 0.177 Uiso 0.50 1 calc PR D 2
H47Q H -0.0936 0.4038 0.2116 0.177 Uiso 0.50 1 calc PR D 2
H47R H -0.1279 0.4308 0.2831 0.177 Uiso 0.50 1 calc PR D 2
O41 O 0.1142(5) 0.1794(3) 0.1097(3) 0.0446(12) Uani 1 1 d . . .
C51 C 0.6326(16) 0.4621(9) 0.1478(10) 0.058(3) Uiso 0.50 1 d PD E 1
C52 C 0.7581(16) 0.4932(10) 0.1916(10) 0.060(3) Uiso 0.50 1 d P E 1
H52A H 0.8016 0.4603 0.1937 0.072 Uiso 0.50 1 calc PR E 1
C53 C 0.8211(16) 0.5724(10) 0.2325(10) 0.058(3) Uiso 0.50 1 d P E 1
N54 N 0.7598(15) 0.6133(9) 0.2370(9) 0.062(3) Uiso 0.50 1 d P E 1
C55 C 0.6514(19) 0.5916(11) 0.1968(12) 0.062(3) Uiso 0.50 1 d P E 1
C56 C 0.585(2) 0.5124(12) 0.1538(13) 0.072(4) Uiso 0.50 1 d P E 1
H56A H 0.4989 0.4948 0.1271 0.087 Uiso 0.50 1 calc PR E 1
O57 O 0.5742(12) 0.3844(7) 0.1111(7) 0.070(2) Uiso 0.50 1 d PD E 1
C58 C 0.4648(18) 0.3463(9) 0.0564(12) 0.079(4) Uiso 0.50 1 d PD E 1
H58A H 0.4651 0.3571 0.0079 0.095 Uiso 0.50 1 calc PR E 1
H58B H 0.4060 0.3642 0.0707 0.095 Uiso 0.50 1 calc PR E 1
C59 C 0.4224(11) 0.2574(7) 0.0425(7) 0.030(2) Uiso 0.50 1 d PD E 1
H59A H 0.3770 0.2289 -0.0137 0.036 Uiso 0.50 1 calc PR E 1
H59B H 0.4949 0.2446 0.0616 0.036 Uiso 0.50 1 calc PR E 1
C81 C 0.9538(18) 0.6026(11) 0.2705(11) 0.067(3) Uiso 0.50 1 d PD E 1
O82 O 1.0151(13) 0.5879(8) 0.2346(9) 0.086(3) Uiso 0.50 1 d PD E 1
N83 N 1.0175(13) 0.6483(9) 0.3448(9) 0.072(3) Uiso 0.50 1 d PD E 1
C84 C 0.9538(19) 0.6562(11) 0.3976(12) 0.078(4) Uiso 0.50 1 d PD E 1
H84A H 0.9971 0.6478 0.4461 0.094 Uiso 0.50 1 calc PR E 1
H84B H 0.8688 0.6158 0.3730 0.094 Uiso 0.50 1 calc PR E 1
C85 C 0.9496(19) 0.7410(10) 0.4177(13) 0.070(4) Uiso 0.50 1 d PD E 1
H85A H 0.9077 0.7446 0.4530 0.104 Uiso 0.50 1 calc PR E 1
H85B H 0.9049 0.7489 0.3699 0.104 Uiso 0.50 1 calc PR E 1
H85C H 1.0337 0.7810 0.4425 0.104 Uiso 0.50 1 calc PR E 1
C86 C 1.1543(17) 0.6835(14) 0.3789(15) 0.104(6) Uiso 0.50 1 d PD E 1
H86A H 1.1841 0.6415 0.3708 0.125 Uiso 0.50 1 calc PR E 1
H86B H 1.1835 0.7078 0.4354 0.125 Uiso 0.50 1 calc PR E 1
C87 C 1.215(2) 0.7484(15) 0.3435(16) 0.112(6) Uiso 0.50 1 d PD E 1
H87A H 1.3045 0.7641 0.3643 0.168 Uiso 0.50 1 calc PR E 1
H87B H 1.1964 0.7938 0.3578 0.168 Uiso 0.50 1 calc PR E 1
H87C H 1.1814 0.7265 0.2870 0.168 Uiso 0.50 1 calc PR E 1
C91 C 0.597(2) 0.6426(13) 0.1964(13) 0.074(4) Uiso 0.50 1 d PD E 1
O92 O 0.591(2) 0.6803(14) 0.1500(14) 0.160(6) Uiso 0.50 1 d PD E 1
N93 N 0.5577(17) 0.6688(10) 0.2505(11) 0.088(4) Uiso 0.50 1 d PD E 1
C94 C 0.557(2) 0.6342(15) 0.3136(14) 0.116(6) Uiso 0.50 1 d PD E 1
H94A H 0.5916 0.6767 0.3632 0.139 Uiso 0.50 1 calc PR E 1
H94B H 0.6109 0.6054 0.3178 0.139 Uiso 0.50 1 calc PR E 1
C95 C 0.422(2) 0.5760(17) 0.300(2) 0.138(8) Uiso 0.50 1 d PD E 1
H95A H 0.4277 0.5533 0.3426 0.206 Uiso 0.50 1 calc PR E 1
H95B H 0.3858 0.5344 0.2510 0.206 Uiso 0.50 1 calc PR E 1
H95C H 0.3691 0.6049 0.3000 0.206 Uiso 0.50 1 calc PR E 1
C96 C 0.516(3) 0.7334(14) 0.2631(18) 0.134(7) Uiso 0.50 1 d PD E 1
H96A H 0.4493 0.7175 0.2815 0.161 Uiso 0.50 1 calc PR E 1
H96B H 0.4816 0.7414 0.2128 0.161 Uiso 0.50 1 calc PR E 1
C97 C 0.622(3) 0.8153(19) 0.324(2) 0.192(12) Uiso 0.50 1 d PD E 1
H97A H 0.5852 0.8526 0.3334 0.288 Uiso 0.50 1 calc PR E 1
H97B H 0.6833 0.8356 0.3032 0.288 Uiso 0.50 1 calc PR E 1
H97C H 0.6622 0.8075 0.3731 0.288 Uiso 0.50 1 calc PR E 1
C51' C 0.5474(17) 0.4712(9) 0.1325(10) 0.058(3) Uiso 0.50 1 d PD E 2
C52' C 0.6628(17) 0.5100(10) 0.1912(11) 0.060(3) Uiso 0.50 1 d P E 2
H52B H 0.7209 0.4872 0.2036 0.072 Uiso 0.50 1 calc PR E 2
C53' C 0.6854(19) 0.5834(11) 0.2293(12) 0.058(3) Uiso 0.50 1 d P E 2
N54' N 0.6108(15) 0.6162(10) 0.2113(10) 0.062(3) Uiso 0.50 1 d P E 2
C55' C 0.5034(17) 0.5811(10) 0.1529(11) 0.062(3) Uiso 0.50 1 d P E 2
C56' C 0.4693(19) 0.5070(11) 0.1134(12) 0.072(4) Uiso 0.50 1 d P E 2
H56B H 0.3907 0.4793 0.0720 0.087 Uiso 0.50 1 calc PR E 2
O57' O 0.5095(13) 0.3964(7) 0.0938(8) 0.070(2) Uiso 0.50 1 d PD E 2
C58' C 0.4076(19) 0.3506(9) 0.0375(12) 0.079(4) Uiso 0.50 1 d PD E 2
H58C H 0.4082 0.3611 -0.0110 0.095 Uiso 0.50 1 calc PR E 2
H58D H 0.3390 0.3602 0.0468 0.095 Uiso 0.50 1 calc PR E 2
C59' C 0.3880(12) 0.2650(7) 0.0291(7) 0.030(2) Uiso 0.50 1 d PD E 2
H59C H 0.3289 0.2325 -0.0243 0.036 Uiso 0.50 1 calc PR E 2
H59D H 0.4671 0.2602 0.0362 0.036 Uiso 0.50 1 calc PR E 2
C81' C 0.8147(17) 0.6281(11) 0.2914(12) 0.067(3) Uiso 0.50 1 d PD E 2
O82' O 0.8985(14) 0.6137(9) 0.2812(9) 0.086(3) Uiso 0.50 1 d PD E 2
N83' N 0.8395(12) 0.6844(9) 0.3533(9) 0.072(3) Uiso 0.50 1 d PD E 2
C84' C 0.7443(18) 0.6990(11) 0.3799(12) 0.078(4) Uiso 0.50 1 d PD E 2
H84C H 0.7698 0.7044 0.4356 0.094 Uiso 0.50 1 calc PR E 2
H84D H 0.6650 0.6534 0.3514 0.094 Uiso 0.50 1 calc PR E 2
C85' C 0.7258(18) 0.7705(10) 0.3678(12) 0.070(4) Uiso 0.50 1 d PD E 2
H85D H 0.6621 0.7762 0.3851 0.104 Uiso 0.50 1 calc PR E 2
H85E H 0.7002 0.7656 0.3127 0.104 Uiso 0.50 1 calc PR E 2
H85F H 0.8030 0.8163 0.3977 0.104 Uiso 0.50 1 calc PR E 2
C86' C 0.9741(19) 0.7243(15) 0.4083(15) 0.104(6) Uiso 0.50 1 d PD E 2
H86C H 0.9928 0.7790 0.4351 0.125 Uiso 0.50 1 calc PR E 2
H86D H 1.0258 0.7245 0.3782 0.125 Uiso 0.50 1 calc PR E 2
C87' C 1.005(3) 0.6845(15) 0.4670(15) 0.112(6) Uiso 0.50 1 d PD E 2
H87D H 1.0916 0.7131 0.5028 0.168 Uiso 0.50 1 calc PR E 2
H87E H 0.9917 0.6313 0.4408 0.168 Uiso 0.50 1 calc PR E 2
H87F H 0.9527 0.6830 0.4960 0.168 Uiso 0.50 1 calc PR E 2
C91' C 0.4230(19) 0.6239(12) 0.1366(12) 0.074(4) Uiso 0.50 1 d PD E 2
O92' O 0.396(2) 0.6363(14) 0.0746(12) 0.160(6) Uiso 0.50 1 d PD E 2
N93' N 0.3728(16) 0.6431(10) 0.1834(10) 0.088(4) Uiso 0.50 1 d PD E 2
C94' C 0.291(2) 0.6875(13) 0.1686(17) 0.116(6) Uiso 0.50 1 d PD E 2
H94C H 0.2381 0.6767 0.1977 0.139 Uiso 0.50 1 calc PR E 2
H94D H 0.2363 0.6667 0.1128 0.139 Uiso 0.50 1 calc PR E 2
C95' C 0.355(3) 0.7742(14) 0.1898(19) 0.138(8) Uiso 0.50 1 d PD E 2
H95D H 0.2940 0.7965 0.1745 0.206 Uiso 0.50 1 calc PR E 2
H95E H 0.4103 0.7862 0.1628 0.206 Uiso 0.50 1 calc PR E 2
H95F H 0.4031 0.7966 0.2458 0.206 Uiso 0.50 1 calc PR E 2
C96' C 0.412(3) 0.6423(18) 0.2663(14) 0.134(7) Uiso 0.50 1 d PD E 2
H96C H 0.4188 0.6907 0.3009 0.161 Uiso 0.50 1 calc PR E 2
H96D H 0.4921 0.6381 0.2841 0.161 Uiso 0.50 1 calc PR E 2
C97' C 0.314(3) 0.573(2) 0.268(3) 0.192(12) Uiso 0.50 1 d PD E 2
H97D H 0.3363 0.5704 0.3204 0.288 Uiso 0.50 1 calc PR E 2
H97E H 0.3076 0.5257 0.2329 0.288 Uiso 0.50 1 calc PR E 2
H97F H 0.2352 0.5782 0.2503 0.288 Uiso 0.50 1 calc PR E 2
O1A O 0.2541(4) 0.0873(3) -0.0515(3) 0.0480(12) Uani 1 1 d . . .
C2A C 0.3200(8) 0.0538(5) -0.0560(6) 0.071(3) Uani 1 1 d . E .
H2AA H 0.3390 0.0276 -0.0194 0.085 Uiso 1 1 calc R . .
N3A N 0.3682(8) 0.0512(6) -0.1090(6) 0.101(3) Uani 1 1 d . . .
C4A C 0.3430(14) 0.0949(10) -0.1634(8) 0.145(7) Uani 1 1 d . E .
H4AA H 0.2975 0.1246 -0.1491 0.217 Uiso 1 1 calc R . .
H4AB H 0.2940 0.0584 -0.2161 0.217 Uiso 1 1 calc R . .
H4AC H 0.4209 0.1307 -0.1612 0.217 Uiso 1 1 calc R . .
C5A C 0.4363(16) 0.0050(10) -0.1163(13) 0.205(11) Uani 1 1 d . E .
H5AA H 0.4458 -0.0189 -0.0751 0.308 Uiso 1 1 calc R . .
H5AB H 0.5176 0.0379 -0.1121 0.308 Uiso 1 1 calc R . .
H5AC H 0.3925 -0.0358 -0.1668 0.308 Uiso 1 1 calc R . .
O1B O 0.1003(5) 0.1762(3) -0.0512(3) 0.0523(13) Uani 1 1 d . . .
C2B C 0.1041(8) 0.1739(5) -0.1141(5) 0.064(2) Uani 1 1 d . E .
H2BA H 0.1014 0.1270 -0.1437 0.077 Uiso 1 1 calc R . .
N3B N 0.1114(11) 0.2287(5) -0.1447(6) 0.104(3) Uani 1 1 d . . .
C4B C 0.118(2) 0.3020(10) -0.1023(10) 0.190(10) Uani 1 1 d . E .
H4BA H 0.1196 0.3008 -0.0512 0.285 Uiso 1 1 calc R . .
H4BB H 0.0465 0.3111 -0.1308 0.285 Uiso 1 1 calc R . .
H4BC H 0.1934 0.3440 -0.0962 0.285 Uiso 1 1 calc R . .
C5B C 0.1066(19) 0.2134(9) -0.2219(9) 0.161(8) Uani 1 1 d . E .
H5BA H 0.1017 0.1606 -0.2406 0.241 Uiso 1 1 calc R . .
H5BB H 0.1808 0.2510 -0.2221 0.241 Uiso 1 1 calc R . .
H5BC H 0.0339 0.2182 -0.2558 0.241 Uiso 1 1 calc R . .
O1C O 0.4303(8) 0.2706(7) 0.5200(5) 0.145(4) Uani 1 1 d . . .
C2C C 0.4128(10) 0.2339(8) 0.4528(6) 0.102(4) Uani 1 1 d . . .
H2CA H 0.4587 0.2033 0.4477 0.123 Uiso 1 1 calc R . .
N3C N 0.3339(6) 0.2355(4) 0.3885(4) 0.0591(18) Uani 1 1 d . . .
C4C C 0.2603(9) 0.2793(6) 0.3907(6) 0.078(3) Uani 1 1 d . . .
H4CA H 0.2804 0.3069 0.4447 0.117 Uiso 1 1 calc R . .
H4CB H 0.1731 0.2440 0.3659 0.117 Uiso 1 1 calc R . .
H4CC H 0.2769 0.3170 0.3631 0.117 Uiso 1 1 calc R . .
C5C C 0.3138(8) 0.1906(5) 0.3122(5) 0.062(2) Uani 1 1 d . . .
H5CA H 0.3678 0.1625 0.3172 0.093 Uiso 1 1 calc R . .
H5CB H 0.3320 0.2256 0.2823 0.093 Uiso 1 1 calc R . .
H5CC H 0.2278 0.1533 0.2856 0.093 Uiso 1 1 calc R . .
O1D O 0.3650(19) 0.8750(14) -0.0266(12) 0.151(6) Uiso 0.50 1 d PD F 1
C2D C 0.2830(18) 0.8555(11) -0.0030(13) 0.111(7) Uiso 0.50 1 d PD F 1
H2DA H 0.2663 0.8942 0.0255 0.133 Uiso 0.50 1 calc PR F 1
N3D N 0.2176(14) 0.7810(9) -0.0169(10) 0.077(4) Uiso 0.50 1 d PD F 1
C4D C 0.238(2) 0.7200(13) -0.0587(14) 0.105(6) Uiso 0.50 1 d PD F 1
H4DA H 0.3125 0.7422 -0.0682 0.158 Uiso 0.50 1 calc PR F 1
H4DB H 0.1675 0.6909 -0.1083 0.158 Uiso 0.50 1 calc PR F 1
H4DC H 0.2488 0.6848 -0.0285 0.158 Uiso 0.50 1 calc PR F 1
C5D C 0.1153(17) 0.7644(13) 0.0054(14) 0.083(5) Uiso 0.50 1 d PD F 1
H5DA H 0.1159 0.8132 0.0335 0.125 Uiso 0.50 1 calc PR F 1
H5DB H 0.1213 0.7316 0.0388 0.125 Uiso 0.50 1 calc PR F 1
H5DC H 0.0386 0.7370 -0.0410 0.125 Uiso 0.50 1 calc PR F 1
O1E O 1.136(4) 0.720(3) 0.206(3) 0.151(6) Uiso 0.25 1 d PD G 2
C2E C 1.151(3) 0.684(3) 0.2522(19) 0.111(7) Uiso 0.25 1 d PD G 2
H2EA H 1.1053 0.6304 0.2398 0.133 Uiso 0.25 1 calc PR G 2
N3E N 1.239(3) 0.7289(17) 0.3215(18) 0.077(4) Uiso 0.25 1 d PD G 2
C4E C 1.308(4) 0.8106(18) 0.339(3) 0.105(6) Uiso 0.25 1 d PD G 2
H4EA H 1.2827 0.8253 0.2919 0.158 Uiso 0.25 1 calc PR G 2
H4EB H 1.3959 0.8215 0.3570 0.158 Uiso 0.25 1 calc PR G 2
H4EC H 1.2923 0.8406 0.3790 0.158 Uiso 0.25 1 calc PR G 2
C5E C 1.248(4) 0.686(2) 0.376(2) 0.083(5) Uiso 0.25 1 d PD G 2
H5EA H 1.1879 0.6320 0.3495 0.125 Uiso 0.25 1 calc PR G 2
H5EB H 1.2303 0.7097 0.4186 0.125 Uiso 0.25 1 calc PR G 2
H5EC H 1.3308 0.6872 0.3958 0.125 Uiso 0.25 1 calc PR G 2
O1F O 0.362(4) 0.803(2) -0.017(3) 0.151(6) Uiso 0.25 1 d PD H 3
C2F C 0.252(4) 0.773(2) -0.033(2) 0.111(7) Uiso 0.25 1 d PD H 3
H2FA H 0.1921 0.7506 -0.0847 0.133 Uiso 0.25 1 calc PR H 3
N3F N 0.224(3) 0.7730(15) 0.0282(19) 0.077(4) Uiso 0.25 1 d PD H 3
C4F C 0.305(4) 0.802(3) 0.1091(19) 0.105(6) Uiso 0.25 1 d PD H 3
H4FA H 0.2559 0.7931 0.1404 0.158 Uiso 0.25 1 calc PR H 3
H4FB H 0.3538 0.8576 0.1237 0.158 Uiso 0.25 1 calc PR H 3
H4FC H 0.3594 0.7742 0.1181 0.158 Uiso 0.25 1 calc PR H 3
C5F C 0.092(3) 0.732(2) 0.002(3) 0.083(5) Uiso 0.25 1 d PD H 3
H5FA H 0.0710 0.7310 0.0470 0.125 Uiso 0.25 1 calc PR H 3
H5FB H 0.0668 0.6789 -0.0305 0.125 Uiso 0.25 1 calc PR H 3
H5FC H 0.0505 0.7591 -0.0278 0.125 Uiso 0.25 1 calc PR H 3
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
O41 Eu O21 106.25(18) . . ?
O41 Eu O31 123.57(17) . 2 ?
O21 Eu O31 115.80(15) . 2 ?
O41 Eu O31 81.37(15) . . ?
O21 Eu O31 84.52(16) . . ?
O31 Eu O31 67.69(16) 2 . ?
O41 Eu O1A 143.54(17) . . ?
O21 Eu O1A 80.52(18) . . ?
O31 Eu O1A 81.32(15) 2 . ?
O31 Eu O1A 135.05(15) . . ?
O41 Eu O1B 81.95(18) . . ?
O21 Eu O1B 144.32(17) . . ?
O31 Eu O1B 84.66(15) 2 . ?
O31 Eu O1B 131.14(16) . . ?
O1A Eu O1B 73.83(19) . . ?
O41 Eu O11 73.71(16) . . ?
O21 Eu O11 77.95(16) . . ?
O31 Eu O11 148.45(14) 2 . ?
O31 Eu O11 143.83(13) . . ?
O1A Eu O11 72.87(14) . . ?
O1B Eu O11 71.10(16) . . ?
O41 Eu Eu 103.88(12) . 2 ?
O21 Eu Eu 101.68(12) . 2 ?
O31 Eu Eu 34.09(10) 2 2 ?
O31 Eu Eu 33.61(9) . 2 ?
O1A Eu Eu 109.78(11) . 2 ?
O1B Eu Eu 110.05(12) . 2 ?
O11 Eu Eu 177.26(10) . 2 ?
C12 C1 C26 112.3(6) . . ?
C12 C11 C16 120.6(7) . . ?
C12 C11 O11 121.0(6) . . ?
C16 C11 O11 118.4(7) . . ?
C11 C12 C13 118.5(7) . . ?
C11 C12 C1 122.7(6) . . ?
C13 C12 C1 118.5(7) . . ?
C14 C13 C12 122.7(8) . . ?
C13 C14 C15 117.3(6) . . ?
C13 C14 C17 121.3(7) . . ?
C15 C14 C17 121.4(6) . . ?
C16 C15 C14 122.1(7) . . ?
C11 C16 C15 118.5(7) . . ?
C11 C16 C4 122.3(6) . . ?
C15 C16 C4 119.1(7) . . ?
C173 C17 C175 125.0(9) . . ?
C173 C17 C171 108.6(3) . . ?
C175 C17 C171 87.9(8) . . ?
C173 C17 C176 21.7(6) . . ?
C175 C17 C176 108.6(3) . . ?
C171 C17 C176 126.0(8) . . ?
C173 C17 C174 88.6(6) . . ?
C175 C17 C174 108.6(3) . . ?
C171 C17 C174 22.7(7) . . ?
C176 C17 C174 108.6(3) . . ?
C173 C17 C172 108.6(3) . . ?
C175 C17 C172 22.3(7) . . ?
C171 C17 C172 108.6(3) . . ?
C176 C17 C172 89.3(7) . . ?
C174 C17 C172 127.1(10) . . ?
C173 C17 C14 106.6(7) . . ?
C175 C17 C14 114.1(9) . . ?
C171 C17 C14 113.3(6) . . ?
C176 C17 C14 106.0(7) . . ?
C174 C17 C14 110.8(9) . . ?
C172 C17 C14 111.0(7) . . ?
C11 O11 C59' 119.2(7) . . ?
C11 O11 C59 110.2(7) . . ?
C59' O11 C59 19.7(7) . . ?
C11 O11 Eu 120.0(4) . . ?
C59' O11 Eu 120.7(6) . . ?
C59 O11 Eu 125.2(5) . . ?
C36 C2 C22 110.6(6) . . ?
O21 C21 C26 120.7(7) . . ?
O21 C21 C22 121.3(6) . . ?
C26 C21 C22 118.0(7) . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 C2 121.4(7) . . ?
C21 C22 C2 118.4(6) . . ?
C24 C23 C22 123.3(8) . . ?
C23 C24 C25 116.7(7) . . ?
C23 C24 C27 120.0(8) . . ?
C25 C24 C27 123.2(8) . . ?
C24 C25 C26 122.3(7) . . ?
C25 C26 C21 119.6(7) . . ?
C25 C26 C1 120.9(7) . . ?
C21 C26 C1 119.4(7) . . ?
C276 C27 C275 108.6(5) . . ?
C276 C27 C274 108.6(5) . . ?
C275 C27 C274 108.6(5) . . ?
C276 C27 C271 79.1(10) . . ?
C275 C27 C271 132.0(13) . . ?
C274 C27 C271 32.1(9) . . ?
C276 C27 C273 34.9(9) . . ?
C275 C27 C273 75.1(9) . . ?
C274 C27 C273 130.0(14) . . ?
C271 C27 C273 108.6(5) . . ?
C276 C27 C272 137.8(14) . . ?
C275 C27 C272 35.5(8) . . ?
C274 C27 C272 78.3(8) . . ?
C271 C27 C272 108.6(5) . . ?
C273 C27 C272 108.6(5) . . ?
C276 C27 C24 106.7(12) . . ?
C275 C27 C24 112.1(9) . . ?
C274 C27 C24 112.0(10) . . ?
C271 C27 C24 110.2(12) . . ?
C273 C27 C24 111.9(10) . . ?
C272 C27 C24 108.8(11) . . ?
C21 O21 Eu 156.9(4) . . ?
C32 C3 C46 112.6(5) . . ?
O31 C31 C36 120.4(6) . . ?
O31 C31 C32 120.6(6) . . ?
C36 C31 C32 119.0(5) . . ?
C33 C32 C31 118.5(6) . . ?
C33 C32 C3 118.7(6) . . ?
C31 C32 C3 122.8(5) . . ?
C34 C33 C32 123.3(7) . . ?
C35 C34 C33 116.8(6) . . ?
C35 C34 C37 122.4(6) . . ?
C33 C34 C37 120.8(6) . . ?
C34 C35 C36 123.0(7) . . ?
C31 C36 C35 118.9(6) . . ?
C31 C36 C2 123.3(6) . . ?
C35 C36 C2 117.9(6) . . ?
C371 C37 C376 129.1(11) . . ?
C371 C37 C372 108.5(4) . . ?
C376 C37 C372 78.0(8) . . ?
C371 C37 C375 76.4(7) . . ?
C376 C37 C375 108.5(4) . . ?
C372 C37 C375 34.7(7) . . ?
C371 C37 C373 108.5(4) . . ?
C376 C37 C373 32.0(7) . . ?
C372 C37 C373 108.5(4) . . ?
C375 C37 C373 133.0(12) . . ?
C371 C37 C374 33.3(7) . . ?
C376 C37 C374 108.5(4) . . ?
C372 C37 C374 135.7(10) . . ?
C375 C37 C374 108.4(4) . . ?
C373 C37 C374 79.8(7) . . ?
C371 C37 C34 112.5(10) . . ?
C376 C37 C34 111.9(7) . . ?
C372 C37 C34 109.9(9) . . ?
C375 C37 C34 111.7(9) . . ?
C373 C37 C34 108.9(10) . . ?
C374 C37 C34 107.8(7) . . ?
C31 O31 Eu 126.4(3) . 2 ?
C31 O31 Eu 121.3(3) . . ?
Eu O31 Eu 112.31(16) 2 . ?
C42 C4 C16 113.0(6) . . ?
O41 C41 C46 120.4(6) . . ?
O41 C41 C42 119.6(6) . . ?
C46 C41 C42 120.0(6) . . ?
C43 C42 C41 119.2(7) . . ?
C43 C42 C4 122.1(7) . . ?
C41 C42 C4 118.6(6) . . ?
C42 C43 C44 122.1(7) . . ?
C45 C44 C43 117.1(6) . . ?
C45 C44 C47 120.1(7) . . ?
C43 C44 C47 122.7(7) . . ?
C44 C45 C46 122.8(7) . . ?
C41 C46 C45 118.7(6) . . ?
C41 C46 C3 119.0(6) . . ?
C45 C46 C3 122.2(6) . . ?
C474 C47 C473 127.9(13) . . ?
C474 C47 C472 75.9(9) . . ?
C473 C47 C472 108.1(5) . . ?
C474 C47 C475 108.1(5) . . ?
C473 C47 C475 71.1(10) . . ?
C472 C47 C475 39.0(8) . . ?
C474 C47 C471 33.4(8) . . ?
C473 C47 C471 108.1(5) . . ?
C472 C47 C471 108.1(5) . . ?
C475 C47 C471 132.3(13) . . ?
C474 C47 C476 108.1(5) . . ?
C473 C47 C476 37.8(9) . . ?
C472 C47 C476 140.6(14) . . ?
C475 C47 C476 108.1(5) . . ?
C471 C47 C476 77.7(8) . . ?
C474 C47 C44 114.7(10) . . ?
C473 C47 C44 112.2(10) . . ?
C472 C47 C44 109.8(12) . . ?
C475 C47 C44 113.6(13) . . ?
C471 C47 C44 110.4(9) . . ?
C476 C47 C44 103.8(11) . . ?
C41 O41 Eu 175.2(4) . . ?
C56 C51 O57 128.3(18) . . ?
C56 C51 C52 112.8(16) . . ?
O57 C51 C52 118.7(16) . . ?
C51 C52 C53 120.6(16) . . ?
N54 C53 C52 118.7(17) . . ?
N54 C53 C81 123.4(17) . . ?
C52 C53 C81 117.8(16) . . ?
C55 N54 C53 123.6(19) . . ?
N54 C55 C91 120.1(19) . . ?
N54 C55 C56 118(2) . . ?
C91 C55 C56 122(2) . . ?
C51 C56 C55 125(2) . . ?
C58 O57 C51 128.0(15) . . ?
O57 C58 C59 111.2(16) . . ?
O11 C59 C58 109.3(11) . . ?
O82 C81 N83 116.2(18) . . ?
O82 C81 C53 120.4(18) . . ?
N83 C81 C53 123.4(15) . . ?
C81 N83 C84 120.6(15) . . ?
C81 N83 C86 121.0(17) . . ?
C84 N83 C86 117.9(17) . . ?
N83 C84 C85 111.4(16) . . ?
N83 C86 C87 114.6(18) . . ?
O92 C91 N93 110(2) . . ?
O92 C91 C55 123(2) . . ?
N93 C91 C55 127(2) . . ?
C91 N93 C94 120.9(19) . . ?
C91 N93 C96 131(2) . . ?
C94 N93 C96 108(2) . . ?
N93 C94 C95 113(2) . . ?
N93 C96 C97 115(2) . . ?
O57' C51' C56' 118.5(17) . . ?
O57' C51' C52' 119.8(17) . . ?
C56' C51' C52' 121.6(17) . . ?
C53' C52' C51' 113.5(18) . . ?
N54' C53' C52' 124(2) . . ?
N54' C53' C81' 121.5(17) . . ?
C52' C53' C81' 114.0(17) . . ?
C53' N54' C55' 122.7(19) . . ?
N54' C55' C56' 118.1(18) . . ?
N54' C55' C91' 118.8(18) . . ?
C56' C55' C91' 123.0(18) . . ?
C55' C56' C51' 119.7(19) . . ?
C58' O57' C51' 129.5(16) . . ?
O57' C58' C59' 110.4(16) . . ?
O11 C59' C58' 115.0(12) . . ?
O82' C81' N83' 119.6(19) . . ?
O82' C81' C53' 118.3(18) . . ?
N83' C81' C53' 121.9(14) . . ?
C81' N83' C84' 124.7(15) . . ?
C81' N83' C86' 114.9(17) . . ?
C84' N83' C86' 119.1(18) . . ?
N83' C84' C85' 113.3(15) . . ?
N83' C86' C87' 112(2) . . ?
O92' C91' N93' 119(2) . . ?
O92' C91' C55' 118(2) . . ?
N93' C91' C55' 122.1(17) . . ?
C91' N93' C96' 124.7(19) . . ?
C91' N93' C94' 123.3(19) . . ?
C96' N93' C94' 110(2) . . ?
N93' C94' C95' 116(2) . . ?
N93' C96' C97' 107(3) . . ?
C2A O1A Eu 132.1(6) . . ?
O1A C2A N3A 124.1(11) . . ?
C2A N3A C5A 121.9(15) . . ?
C2A N3A C4A 117.7(10) . . ?
C5A N3A C4A 120.3(13) . . ?
C2B O1B Eu 131.2(6) . . ?
O1B C2B N3B 126.5(10) . . ?
C2B N3B C5B 118.4(10) . . ?
C2B N3B C4B 119.7(10) . . ?
C5B N3B C4B 121.8(10) . . ?
O1C C2C N3C 123.8(14) . . ?
C2C N3C C4C 121.8(9) . . ?
C2C N3C C5C 122.1(9) . . ?
C4C N3C C5C 116.1(8) . . ?
O1D C2D N3D 121(2) . . ?
C2D N3D C4D 122.8(19) . . ?
C2D N3D C5D 116.0(17) . . ?
C4D N3D C5D 120.9(18) . . ?
O1E C2E N3E 113(4) . . ?
C2E N3E C4E 122(4) . . ?
C2E N3E C5E 111(3) . . ?
C4E N3E C5E 126(4) . . ?
O1F C2F N3F 114(4) . . ?
C2F N3F C5F 109(4) . . ?
C2F N3F C4F 129(4) . . ?
C5F N3F C4F 122(4) . . ?
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
Eu O41 2.146(4) . ?
Eu O21 2.169(4) . ?
Eu O31 2.362(4) 2 ?
Eu O31 2.392(4) . ?
Eu O1A 2.435(5) . ?
Eu O1B 2.452(5) . ?
Eu O11 2.693(4) . ?
Eu Eu 3.9484(9) 2 ?
C1 C12 1.518(10) . ?
C1 C26 1.518(11) . ?
C11 C12 1.388(11) . ?
C11 C16 1.396(10) . ?
C11 O11 1.394(8) . ?
C12 C13 1.406(10) . ?
C13 C14 1.369(10) . ?
C14 C15 1.401(11) . ?
C14 C17 1.553(7) . ?
C15 C16 1.398(10) . ?
C16 C4 1.516(11) . ?
C17 C173 1.544(6) . ?
C17 C175 1.544(6) . ?
C17 C171 1.544(6) . ?
C17 C176 1.544(6) . ?
C17 C174 1.544(6) . ?
C17 C172 1.544(6) . ?
O11 C59' 1.482(9) . ?
O11 C59 1.483(9) . ?
C2 C36 1.514(10) . ?
C2 C22 1.523(10) . ?
C21 O21 1.317(8) . ?
C21 C26 1.406(9) . ?
C21 C22 1.406(10) . ?
C22 C23 1.379(10) . ?
C23 C24 1.380(11) . ?
C24 C25 1.385(12) . ?
C24 C27 1.552(8) . ?
C25 C26 1.404(11) . ?
C27 C276 1.537(8) . ?
C27 C275 1.537(8) . ?
C27 C274 1.537(8) . ?
C27 C271 1.537(8) . ?
C27 C273 1.537(8) . ?
C27 C272 1.537(8) . ?
C3 C32 1.502(10) . ?
C3 C46 1.522(9) . ?
C31 O31 1.355(7) . ?
C31 C36 1.396(9) . ?
C31 C32 1.412(9) . ?
C32 C33 1.407(9) . ?
C33 C34 1.382(10) . ?
C34 C35 1.369(10) . ?
C34 C37 1.551(7) . ?
C35 C36 1.421(9) . ?
C37 C371 1.531(7) . ?
C37 C376 1.531(7) . ?
C37 C372 1.531(7) . ?
C37 C375 1.531(7) . ?
C37 C373 1.531(7) . ?
C37 C374 1.531(7) . ?
O31 Eu 2.362(4) 2 ?
C4 C42 1.513(10) . ?
C41 O41 1.318(8) . ?
C41 C46 1.398(10) . ?
C41 C42 1.400(9) . ?
C42 C43 1.397(10) . ?
C43 C44 1.395(12) . ?
C44 C45 1.386(11) . ?
C44 C47 1.552(8) . ?
C45 C46 1.398(10) . ?
C47 C474 1.572(9) . ?
C47 C473 1.572(9) . ?
C47 C472 1.572(9) . ?
C47 C475 1.572(9) . ?
C47 C471 1.572(9) . ?
C47 C476 1.572(9) . ?
C51 C56 1.28(3) . ?
C51 O57 1.354(15) . ?
C51 C52 1.39(2) . ?
C52 C53 1.39(2) . ?
C53 N54 1.26(2) . ?
C53 C81 1.45(3) . ?
N54 C55 1.21(3) . ?
C55 C91 1.35(3) . ?
C55 C56 1.40(3) . ?
O57 C58 1.300(18) . ?
C58 C59 1.552(15) . ?
C81 O82 1.236(9) . ?
C81 N83 1.35(2) . ?
N83 C84 1.483(15) . ?
N83 C86 1.488(15) . ?
C84 C85 1.614(18) . ?
C86 C87 1.618(18) . ?
C91 O92 1.246(10) . ?
C91 N93 1.35(3) . ?
N93 C94 1.484(15) . ?
N93 C96 1.487(15) . ?
C94 C95 1.614(18) . ?
C96 C97 1.616(19) . ?
C51' O57' 1.330(15) . ?
C51' C56' 1.36(2) . ?
C51' C52' 1.38(3) . ?
C52' C53' 1.35(2) . ?
C53' N54' 1.28(3) . ?
C53' C81' 1.52(3) . ?
N54' C55' 1.31(2) . ?
C55' C56' 1.33(2) . ?
C55' C91' 1.48(3) . ?
O57' C58' 1.279(18) . ?
C58' C59' 1.543(15) . ?
C81' O82' 1.223(9) . ?
C81' N83' 1.32(2) . ?
N83' C84' 1.510(15) . ?
N83' C86' 1.517(16) . ?
C84' C85' 1.502(17) . ?
C86' C87' 1.496(18) . ?
C91' O92' 1.220(10) . ?
C91' N93' 1.30(2) . ?
N93' C96' 1.516(16) . ?
N93' C94' 1.516(15) . ?
C94' C95' 1.503(18) . ?
C96' C97' 1.498(18) . ?
O1A C2A 1.203(10) . ?
C2A N3A 1.334(13) . ?
N3A C5A 1.420(16) . ?
N3A C4A 1.474(18) . ?
O1B C2B 1.216(10) . ?
C2B N3B 1.285(11) . ?
N3B C5B 1.433(15) . ?
N3B C4B 1.441(17) . ?
O1C C2C 1.261(14) . ?
C2C N3C 1.330(12) . ?
N3C C4C 1.427(11) . ?
N3C C5C 1.448(10) . ?
O1D C2D 1.227(10) . ?
C2D N3D 1.325(10) . ?
N3D C4D 1.425(10) . ?
N3D C5D 1.432(10) . ?
O1E C2E 1.221(10) . ?
C2E N3E 1.328(10) . ?
N3E C4E 1.439(10) . ?
N3E C5E 1.439(10) . ?
O1F C2F 1.219(10) . ?
C2F N3F 1.329(10) . ?
N3F C5F 1.441(10) . ?
N3F C4F 1.443(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 C1 C12 C11 -101.8(8) . . . . ?
C26 C1 C12 C13 72.5(8) . . . . ?
C16 C11 C12 C1 169.1(6) . . . . ?
C16 C11 C12 C13 -5.2(10) . . . . ?
O11 C11 C12 C1 -11.7(10) . . . . ?
O11 C11 C12 C13 174.0(6) . . . . ?
C1 C12 C13 C14 -174.6(7) . . . . ?
C11 C12 C13 C14 0.0(11) . . . . ?
C12 C13 C14 C15 4.5(11) . . . . ?
C13 C14 C15 C16 -4.0(11) . . . . ?
C12 C11 C16 C15 5.7(10) . . . . ?
C12 C11 C16 C4 -170.6(6) . . . . ?
O11 C11 C16 C15 -173.6(6) . . . . ?
O11 C11 C16 C4 10.2(10) . . . . ?
C14 C15 C16 C11 -1.0(10) . . . . ?
C14 C15 C16 C4 175.4(7) . . . . ?
O21 Eu O11 C11 -59.7(5) . . . . ?
O21 Eu O11 C59 94.0(7) . . . . ?
O31 Eu O11 C11 3.0(6) . . . . ?
O31 Eu O11 C59 156.8(7) . . . . ?
O41 Eu O11 C11 51.4(5) . . . . ?
O41 Eu O11 C59 -154.9(7) . . . . ?
C12 C11 O11 Eu 89.3(7) . . . . ?
C12 C11 O11 C59 -68.0(9) . . . . ?
C16 C11 O11 Eu -91.5(6) . . . . ?
C16 C11 O11 C59 111.2(8) . . . . ?
C36 C2 C22 C21 -82.7(8) . . . . ?
C36 C2 C22 C23 92.2(8) . . . . ?
C26 C21 C22 C2 174.7(6) . . . . ?
C26 C21 C22 C23 -0.4(10) . . . . ?
O21 C21 C22 C2 -5.6(10) . . . . ?
O21 C21 C22 C23 179.4(6) . . . . ?
C2 C22 C23 C24 -174.4(7) . . . . ?
C21 C22 C23 C24 0.5(11) . . . . ?
C22 C23 C24 C25 0.6(12) . . . . ?
C23 C24 C25 C26 -1.8(12) . . . . ?
C12 C1 C26 C21 85.9(8) . . . . ?
C12 C1 C26 C25 -90.6(8) . . . . ?
C22 C21 C26 C1 -177.3(6) . . . . ?
C22 C21 C26 C25 -0.8(10) . . . . ?
O21 C21 C26 C1 2.9(10) . . . . ?
O21 C21 C26 C25 179.5(6) . . . . ?
C24 C25 C26 C1 178.4(7) . . . . ?
C24 C25 C26 C21 1.9(11) . . . . ?
O11 Eu O21 C21 85.3(11) . . . . ?
O31 Eu O21 C21 -62.9(11) . . . . ?
O41 Eu O21 C21 16.5(11) . . . . ?
C22 C21 O21 Eu 79.9(12) . . . . ?
C26 C21 O21 Eu -100.4(11) . . . . ?
C46 C3 C32 C31 -104.5(7) . . . . ?
C46 C3 C32 C33 74.1(8) . . . . ?
C36 C31 C32 C3 170.4(6) . . . . ?
C36 C31 C32 C33 -8.2(9) . . . . ?
O31 C31 C32 C3 -9.4(9) . . . . ?
O31 C31 C32 C33 172.0(5) . . . . ?
C3 C32 C33 C34 -176.2(6) . . . . ?
C31 C32 C33 C34 2.5(10) . . . . ?
C32 C33 C34 C35 3.4(10) . . . . ?
C33 C34 C35 C36 -3.7(11) . . . . ?
C22 C2 C36 C31 104.9(7) . . . . ?
C22 C2 C36 C35 -74.2(8) . . . . ?
C32 C31 C36 C2 -171.1(6) . . . . ?
C32 C31 C36 C35 8.0(9) . . . . ?
O31 C31 C36 C2 8.7(9) . . . . ?
O31 C31 C36 C35 -172.2(6) . . . . ?
C34 C35 C36 C2 177.1(6) . . . . ?
C34 C35 C36 C31 -2.0(10) . . . . ?
O11 Eu O31 C31 -2.1(6) . . . . ?
O21 Eu O31 C31 58.8(5) . . . . ?
O41 Eu O31 C31 -48.6(5) . . . . ?
C32 C31 O31 Eu 90.3(6) . . . . ?
C36 C31 O31 Eu -89.5(6) . . . . ?
C11 C16 C4 C42 104.9(8) . . . . ?
C15 C16 C4 C42 -71.3(8) . . . . ?
C16 C4 C42 C41 -76.6(8) . . . . ?
C16 C4 C42 C43 103.3(8) . . . . ?
C46 C41 C42 C4 -177.8(7) . . . . ?
C46 C41 C42 C43 2.3(11) . . . . ?
O41 C41 C42 C4 -0.2(10) . . . . ?
O41 C41 C42 C43 180.0(7) . . . . ?
C4 C42 C43 C44 178.8(8) . . . . ?
C41 C42 C43 C44 -1.3(12) . . . . ?
C42 C43 C44 C45 -0.3(13) . . . . ?
C43 C44 C45 C46 1.0(13) . . . . ?
C32 C3 C46 C41 75.4(8) . . . . ?
C32 C3 C46 C45 -106.5(8) . . . . ?
C42 C41 C46 C3 176.4(6) . . . . ?
C42 C41 C46 C45 -1.7(10) . . . . ?
O41 C41 C46 C3 -1.2(10) . . . . ?
O41 C41 C46 C45 -179.3(6) . . . . ?
C44 C45 C46 C3 -178.0(7) . . . . ?
C44 C45 C46 C41 0.0(11) . . . . ?
O11 Eu O41 C41 176(6) . . . . ?
O21 Eu O41 C41 -112(6) . . . . ?
O31 Eu O41 C41 -30(6) . . . . ?
C42 C41 O41 Eu -162(5) . . . . ?
C46 C41 O41 Eu 16(6) . . . . ?
C56 C51 C52 C53 -4(3) . . . . ?
O57 C51 C52 C53 -177.8(16) . . . . ?
C51 C52 C53 N54 9(3) . . . . ?
C51 C52 C53 C81 -173.8(16) . . . . ?
C52 C53 N54 C55 -14(3) . . . . ?
C81 C53 N54 C55 169(2) . . . . ?
C53 N54 C55 C56 13(3) . . . . ?
C53 N54 C55 C91 -170(2) . . . . ?
C52 C51 C56 C55 3(3) . . . . ?
O57 C51 C56 C55 176.1(19) . . . . ?
N54 C55 C56 C51 -7(3) . . . . ?
C91 C55 C56 C51 175(2) . . . . ?
C52 C51 O57 C58 -165.4(19) . . . . ?
C56 C51 O57 C58 21(3) . . . . ?
C51 O57 C58 C59 -168.0(15) . . . . ?
Eu O11 C59 C58 144.3(9) . . . . ?
C11 O11 C59 C58 -59.8(12) . . . . ?
O57 C58 C59 O11 98.3(18) . . . . ?
C52 C53 C81 O82 50(2) . . . . ?
C52 C53 C81 N83 -131(2) . . . . ?
N54 C53 C81 O82 -133(2) . . . . ?
N54 C53 C81 N83 46(3) . . . . ?
C53 C81 N83 C84 14(3) . . . . ?
C53 C81 N83 C86 -174.5(17) . . . . ?
O82 C81 N83 C84 -167.1(16) . . . . ?
O82 C81 N83 C86 5(3) . . . . ?
C81 N83 C84 C85 -109(2) . . . . ?
C86 N83 C84 C85 79(2) . . . . ?
C81 N83 C86 C87 67(3) . . . . ?
C84 N83 C86 C87 -121(2) . . . . ?
N54 C55 C91 O92 91(3) . . . . ?
N54 C55 C91 N93 -79(3) . . . . ?
C56 C55 C91 O92 -92(3) . . . . ?
C56 C55 C91 N93 99(3) . . . . ?
C55 C91 N93 C94 -8(3) . . . . ?
C55 C91 N93 C96 168(2) . . . . ?
O92 C91 N93 C94 -179(2) . . . . ?
O92 C91 N93 C96 -2(4) . . . . ?
C91 N93 C94 C95 -104(3) . . . . ?
C96 N93 C94 C95 79(3) . . . . ?
C91 N93 C96 C97 -94(4) . . . . ?
C94 N93 C96 C97 83(3) . . . . ?
C12 C11 O11 C59' -87.3(9) . . . . ?
C16 C11 O11 C59' 91.9(9) . . . . ?
C56' C51' C52' C53' 4(3) . . . . ?
O57' C51' C52' C53' -175.0(17) . . . . ?
C51' C52' C53' N54' -3(3) . . . . ?
C51' C52' C53' C81' -177.0(16) . . . . ?
C52' C53' N54' C55' 0(3) . . . . ?
C81' C53' N54' C55' 173.1(18) . . . . ?
C53' N54' C55' C56' 3(3) . . . . ?
C53' N54' C55' C91' 179.9(18) . . . . ?
C52' C51' C56' C55' -1(3) . . . . ?
O57' C51' C56' C55' 177.7(18) . . . . ?
N54' C55' C56' C51' -2(3) . . . . ?
C91' C55' C56' C51' -179.0(18) . . . . ?
C52' C51' O57' C58' -179.0(19) . . . . ?
C56' C51' O57' C58' 2(3) . . . . ?
C59' C58' O57' C51' -161.7(16) . . . . ?
C11 O11 C59' C58' -53.9(14) . . . . ?
O57' C58' C59' O11 79.9(19) . . . . ?
C52' C53' C81' O82' 32(3) . . . . ?
C52' C53' C81' N83' -151.5(18) . . . . ?
N54' C53' C81' O82' -142(2) . . . . ?
N54' C53' C81' N83' 35(3) . . . . ?
C53' C81' N83' C84' 15(3) . . . . ?
C53' C81' N83' C86' -178.4(17) . . . . ?
O82' C81' N83' C84' -169.0(17) . . . . ?
O82' C81' N83' C86' -2(3) . . . . ?
C81' N83' C84' C85' -108(2) . . . . ?
C86' N83' C84' C85' 86(2) . . . . ?
C81' N83' C86' C87' -89(3) . . . . ?
C84' N83' C86' C87' 79(3) . . . . ?
N54' C55' C91' O92' 118(2) . . . . ?
N54' C55' C91' N93' -68(3) . . . . ?
C56' C55' C91' O92' -66(3) . . . . ?
C56' C55' C91' N93' 109(2) . . . . ?
C55' C91' N93' C94' 179.5(19) . . . . ?
C55' C91' N93' C96' 15(3) . . . . ?
O92' C91' N93' C94' -6(4) . . . . ?
O92' C91' N93' C96' -170(2) . . . . ?
C91' N93' C94' C95' -81(3) . . . . ?
C96' N93' C94' C95' 85(3) . . . . ?
C91' N93' C96' C97' -106(3) . . . . ?
C94' N93' C96' C97' 88(3) . . . . ?
