#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/39/2003931.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003931
loop_
_publ_author_name
'Brayshaw, P. A.'
'Harrowfield, J. M.'
'Sobolev, A. N.'
_publ_section_title
;
 A Strongly Luminescent Organic-Solvent-Soluble Salt of the
 Tris(dipicolinato)europium(III) Trianion
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1799
_journal_page_last               1802
_journal_paper_doi               10.1107/S0108270195002897
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     'C45 H77 Eu1 N6 O16'
_chemical_formula_moiety         '(C8 H20 N)3,C21 H9 Eu1 N3 O12,4(H2 O1)'
_chemical_formula_structural     '[N(C2H5)4]3.[Eu(dipicolinate)3].4H2O'
_chemical_formula_sum            'C45 H77 Eu N6 O16'
_chemical_formula_weight         1110.09
_chemical_name_common
'The tetraethylammonium salt of the Eu(dipic)3'
_chemical_name_systematic
;
tris(tetraethylammonium)tris(dipicolinato)europium(III) tetrahydrate
;
_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'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 98.36(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.096(5)
_cell_length_b                   10.692(2)
_cell_length_c                   20.188(4)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      18.6
_cell_volume                     5145.9(18)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1983)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2θ/θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-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    0.0515
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9031
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.7726
_exptl_absorpt_correction_T_min  0.7311
_exptl_absorpt_correction_type   'SHELX76 gaussian (Sheldrick, 1976)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       'Pseudo-hexagonal rod'
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         .884
_refine_diff_density_min         -.588
_refine_ls_extinction_coef       0.00022(8)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_hydrogen_treatment    'H atoms were located but not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         -0.129
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0362P)^2^ + 4.4863P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0975
_refine_ls_wR_factor_obs         0.0860
_reflns_number_observed          6645
_reflns_number_total             9031
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            na1151.cif
_cod_data_source_block           EUDIPIC
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5146(2)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C45 H77 Eu1 N6 O16'
_cod_database_code               2003931
_cod_database_fobs_code          2003931
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_occupancy
_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_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Eu1 1 0 0.59348(3) 0.2500 0.03482(11) Uani d S Eu
O11 1 0.06272(14) 0.4231(3) 0.2293(2) 0.0469(9) Uani d . O
O12 1 0.0961(2) 0.2837(3) 0.1628(2) 0.0632(11) Uani d . O
O13 1 -0.08429(14) 0.6610(3) 0.1771(2) 0.0487(9) Uani d . O
O14 1 -0.1450(2) 0.6522(4) 0.0831(2) 0.0759(13) Uani d . O
N11 1 -0.0217(2) 0.4823(4) 0.1381(2) 0.0390(10) Uani d . N
C12 1 0.0128(2) 0.3943(4) 0.1212(3) 0.0426(12) Uani d . C
C13 1 0.0042(2) 0.3375(5) 0.0586(3) 0.0557(15) Uani d . C
H13 1 0.0286(2) 0.2759(5) 0.0478(3) 0.084 Uiso calc R H
C14 1 -0.0409(3) 0.3736(6) 0.0132(3) 0.066(2) Uani d . C
H14 1 -0.0474(3) 0.3370(6) -0.0291(3) 0.098 Uiso calc R H
C15 1 -0.0766(3) 0.4650(6) 0.0309(3) 0.060(2) Uani d . C
H15 1 -0.1072(3) 0.4911(6) 0.0006(3) 0.090 Uiso calc R H
C16 1 -0.0661(2) 0.5176(5) 0.0946(3) 0.0441(13) Uani d . C
C17 1 0.0619(2) 0.3637(5) 0.1761(3) 0.0447(13) Uani d . C
C18 1 -0.1018(2) 0.6190(5) 0.1199(3) 0.0482(13) Uani d . C
O21 1 0.05255(14) 0.6968(3) 0.1694(2) 0.0465(9) Uani d . O
O22 1 0.0913(2) 0.8661(4) 0.1297(2) 0.0660(12) Uani d . O
N21A 1 0 0.8326(5) 0.2500 0.0350(13) Uani d S N
C22 1 0.0290(2) 0.8944(4) 0.2092(2) 0.0373(11) Uani d . C
C23 1 0.0292(2) 1.0248(5) 0.2073(3) 0.0437(12) Uani d . C
H23 1 0.0487(2) 1.0676(5) 0.1778(3) 0.066 Uiso calc R H
C24A 1 0 1.0881(7) 0.2500 0.047(2) Uani d S C
H24A 1 0.0000 1.1750(7) 0.2500 0.070 Uiso calc SR H
C27 1 0.0605(2) 0.8128(5) 0.1656(3) 0.0451(13) Uani d . C
Eu2 1 0.5000 0.76940(3) 0.2500 0.03339(11) Uani d S Eu
O23 1 0.43129(14) 0.6665(3) 0.3087(2) 0.0460(9) Uani d . O
O24 1 0.3860(2) 0.5000 0.3400(2) 0.0714(12) Uani d . O
N21B 1 0.5000 0.5300(5) 0.2500 0.0371(13) Uani d S N
C24B 1 0.5000 0.2741(7) 0.2500 0.068(3) Uani d S C
H24B 1 0.5000 0.1871(7) 0.2500 0.103 Uiso calc SR H
C25 1 0.4611(3) 0.3389(5) 0.2804(3) 0.057(2) Uani d . C
H25 1 0.4344(3) 0.2964(5) 0.3008(3) 0.086 Uiso calc R H
C26 1 0.4625(2) 0.4684(5) 0.2800(2) 0.0406(12) Uani d . C
C28 1 0.4230(2) 0.5515(5) 0.3124(2) 0.0437(12) Uani d . C
O31 1 0.48576(14) 0.9384(3) 0.3285(2) 0.0468(9) Uani d . O
O32 1 0.4350(2) 1.0876(3) 0.3680(2) 0.0557(10) Uani d . O
O33 1 0.4355(2) 0.7030(3) 0.1529(2) 0.0503(9) Uani d . O
O34 1 0.3483(2) 0.6923(5) 0.0981(2) 0.089(2) Uani d . O
N31 1 0.40786(15) 0.8883(4) 0.2280(2) 0.0372(9) Uani d . N
C32 1 0.3974(2) 0.9826(4) 0.2676(3) 0.0399(12) Uani d . C
C33 1 0.3474(2) 1.0489(5) 0.2557(3) 0.0542(14) Uani d . C
H33 1 0.3407(2) 1.1157(5) 0.2830(3) 0.081 Uiso calc R H
C34 1 0.3080(2) 1.0136(6) 0.2028(3) 0.064(2) Uani d . C
H34 1 0.2743(2) 1.0569(6) 0.1939(3) 0.097 Uiso calc R H
C35 1 0.3183(2) 0.9152(6) 0.1632(3) 0.058(2) Uani d . C
H35 1 0.2917(2) 0.8902(6) 0.1276(3) 0.087 Uiso calc R H
C36 1 0.3696(2) 0.8527(5) 0.1773(3) 0.0452(13) Uani d . C
C37 1 0.4432(2) 1.0064(5) 0.3265(3) 0.0421(12) Uani d . C
C38 1 0.3858(2) 0.7405(5) 0.1387(3) 0.0526(14) Uani d . C
N1A 1 0.2257(2) 0.5461(4) 0.2148(2) 0.0411(10) Uani d . N
C1A 1 0.1795(2) 0.5755(6) 0.1575(3) 0.060(2) Uani d . C
H1A1 1 0.1643(2) 0.4974(6) 0.1382(3) 0.089 Uiso calc R H
H1A2 1 0.1496(2) 0.6189(6) 0.1752(3) 0.089 Uiso calc R H
C2A 1 0.1979(3) 0.6538(7) 0.1026(3) 0.079(2) Uani d . C
H2A1 1 0.1665(3) 0.6681(7) 0.0684(3) 0.119 Uiso calc R H
H2A2 1 0.2268(3) 0.6107(7) 0.0838(3) 0.119 Uiso calc R H
H2A3 1 0.2120(3) 0.7324(7) 0.1208(3) 0.119 Uiso calc R H
C3A 1 0.1973(2) 0.4821(5) 0.2670(3) 0.0552(15) Uani d . C
H3A1 1 0.1780(2) 0.4087(5) 0.2469(3) 0.083 Uiso calc R H
H3A2 1 0.1691(2) 0.5381(5) 0.2800(3) 0.083 Uiso calc R H
C4A 1 0.2356(3) 0.4419(7) 0.3293(3) 0.089(2) Uani d . C
H4A1 1 0.2139(3) 0.4020(7) 0.3596(3) 0.134 Uiso calc R H
H4A2 1 0.2541(3) 0.5139(7) 0.3506(3) 0.134 Uiso calc R H
H4A3 1 0.2630(3) 0.3843(7) 0.3174(3) 0.134 Uiso calc R H
C5A 1 0.2708(3) 0.4656(6) 0.1920(3) 0.068(2) Uani d . C
H5A1 1 0.3008(3) 0.4552(6) 0.2293(3) 0.102 Uiso calc R H
H5A2 1 0.2864(3) 0.5097(6) 0.1569(3) 0.102 Uiso calc R H
C6A 1 0.2519(3) 0.3377(6) 0.1662(4) 0.102(3) Uani d . C
H6A1 1 0.2831(3) 0.2934(6) 0.1529(4) 0.153 Uiso calc R H
H6A2 1 0.2230(3) 0.3466(6) 0.1284(4) 0.153 Uiso calc R H
H6A3 1 0.2375(3) 0.2919(6) 0.2009(4) 0.153 Uiso calc R H
C7A 1 0.2546(2) 0.6642(5) 0.2423(3) 0.0548(15) Uani d . C
H7A1 1 0.2827(2) 0.6426(5) 0.2800(3) 0.082 Uiso calc R H
H7A2 1 0.2740(2) 0.7009(5) 0.2081(3) 0.082 Uiso calc R H
C8A 1 0.2157(3) 0.7607(6) 0.2647(3) 0.083(2) Uani d . C
H8A1 1 0.2369(3) 0.8329(6) 0.2815(3) 0.125 Uiso calc R H
H8A2 1 0.1970(3) 0.7262(6) 0.2994(3) 0.125 Uiso calc R H
H8A3 1 0.1883(3) 0.7846(6) 0.2274(3) 0.125 Uiso calc R H
N1B 1 0.1567(2) 0.0345(4) 0.4334(2) 0.0487(11) Uani d . N
C1B 1 0.1441(2) 0.1725(5) 0.4239(3) 0.061(2) Uani d . C
H1B1 1 0.1788(2) 0.2189(5) 0.4348(3) 0.091 Uiso calc R H
H1B2 1 0.1193(2) 0.1977(5) 0.4553(3) 0.091 Uiso calc R H
C2B 1 0.1173(3) 0.2090(6) 0.3540(3) 0.082(2) Uani d . C
H2B1 1 0.1107(3) 0.2975(6) 0.3523(3) 0.122 Uiso calc R H
H2B2 1 0.0824(3) 0.1655(6) 0.3429(3) 0.122 Uiso calc R H
H2B3 1 0.1420(3) 0.1869(6) 0.3225(3) 0.122 Uiso calc R H
C3B 1 0.1844(3) 0.0201(6) 0.5048(3) 0.078(2) Uani d . C
H3B1 1 0.1587(3) 0.0501(6) 0.5340(3) 0.116 Uiso calc R H
H3B2 1 0.2174(3) 0.0732(6) 0.5117(3) 0.116 Uiso calc R H
C4B 1 0.2021(4) -0.1141(7) 0.5257(4) 0.112(3) Uani d . C
H4B1 1 0.2192(4) -0.1145(7) 0.5717(4) 0.167 Uiso calc R H
H4B2 1 0.2284(4) -0.1442(7) 0.4981(4) 0.167 Uiso calc R H
H4B3 1 0.1696(4) -0.1673(7) 0.5204(4) 0.167 Uiso calc R H
C5B 1 0.1034(3) -0.0436(6) 0.4200(3) 0.072(2) Uani d . C
H5B1 1 0.0866(3) -0.0305(6) 0.3738(3) 0.108 Uiso calc R H
H5B2 1 0.1136(3) -0.1312(6) 0.4248(3) 0.108 Uiso calc R H
C6B 1 0.0600(3) -0.0160(8) 0.4645(4) 0.106(3) Uani d . C
H6B1 1 0.0281(3) -0.0692(8) 0.4525(4) 0.159 Uiso calc R H
H6B2 1 0.0486(3) 0.0699(8) 0.4592(4) 0.159 Uiso calc R H
H6B3 1 0.0757(3) -0.0310(8) 0.5103(4) 0.159 Uiso calc R H
C7B 1 0.1930(3) -0.0102(6) 0.3833(4) 0.080(2) Uani d . C
H7B1 1 0.1718(3) -0.0033(6) 0.3388(4) 0.120 Uiso calc R H
H7B2 1 0.2014(3) -0.0981(6) 0.3916(4) 0.120 Uiso calc R H
C8B 1 0.2480(3) 0.0607(8) 0.3848(5) 0.124(3) Uani d . C
H8B1 1 0.2685(3) 0.0267(8) 0.3516(5) 0.185 Uiso calc R H
H8B2 1 0.2698(3) 0.0527(8) 0.4283(5) 0.185 Uiso calc R H
H8B3 1 0.2402(3) 0.1475(8) 0.3754(5) 0.185 Uiso calc R H
N1C 1 0.4184(2) 0.7666(5) 0.5131(2) 0.0573(12) Uani d . N
C1C 0.75 0.4597(4) 0.6985(10) 0.4735(4) 0.083(3) Uani d P C
H1C1 0.75 0.4616 0.7402 0.4315 0.124 Uiso d P H
H1C2 0.75 0.4458 0.6139 0.4613 0.124 Uiso d P H
C1D 0.25 0.4747(12) 0.771(3) 0.5404(14) 0.083(3) Uani d P C
H1D1 0.25 0.4794 0.7486 0.5882 0.124 Uiso d P H
H1D2 0.25 0.4889 0.8559 0.5396 0.124 Uiso d P H
C2C 1 0.5174(3) 0.6826(8) 0.5073(4) 0.103(3) Uani d . C
H2C1 0.75 0.5405 0.6388 0.4784 0.155 Uiso d P H
H2C2 0.75 0.5343 0.7635 0.5174 0.155 Uiso d P H
H2C3 0.75 0.5183 0.6356 0.5476 0.155 Uiso d P H
H2C4 0.25 0.5560 0.6925 0.5297 0.155 Uiso d P H
H2C5 0.25 0.5073 0.5965 0.5100 0.155 Uiso d P H
H2C6 0.25 0.5169 0.7052 0.4608 0.155 Uiso d P H
C3C 0.75 0.4400(4) 0.9044(9) 0.5131(5) 0.084(3) Uani d P C
H3C1 0.75 0.4449 0.9295 0.4675 0.127 Uiso d P H
H3C2 0.75 0.4771 0.9120 0.5390 0.127 Uiso d P H
C3D 0.25 0.3873(12) 0.868(3) 0.5521(15) 0.084(3) Uani d P C
H3D1 0.25 0.3941 0.8566 0.6017 0.127 Uiso d P H
H3D2 0.25 0.3458 0.8635 0.5415 0.127 Uiso d P H
C4C 1 0.4053(4) 0.9981(8) 0.5372(4) 0.112(3) Uani d . C
H4C1 0.75 0.4208 1.0812 0.5356 0.168 Uiso d P H
H4C2 0.75 0.3683 0.9977 0.5109 0.168 Uiso d P H
H4C3 0.75 0.4010 0.9800 0.5834 0.168 Uiso d P H
H4C4 0.25 0.3859 1.0607 0.5613 0.168 Uiso d P H
H4C5 0.25 0.4444 1.0064 0.5510 0.168 Uiso d P H
H4C6 0.25 0.3958 1.0134 0.4904 0.168 Uiso d P H
C5C 0.75 0.3602(4) 0.7575(10) 0.4796(5) 0.085(3) Uani d P C
H5C1 0.75 0.3362 0.8057 0.5060 0.128 Uiso d P H
H5C2 0.75 0.3472 0.6707 0.4837 0.128 Uiso d P H
C5D 0.25 0.4050(11) 0.777(3) 0.4387(14) 0.085(3) Uani d P C
H5D1 0.25 0.4180 0.6979 0.4191 0.128 Uiso d P H
H5D2 0.25 0.4281 0.8407 0.4229 0.128 Uiso d P H
C6C 1 0.3471(3) 0.7963(8) 0.4093(4) 0.102(3) Uani d . C
H6C1 0.75 0.3076 0.7860 0.3926 0.153 Uiso d P H
H6C2 0.75 0.3570 0.8824 0.4047 0.153 Uiso d P H
H6C3 0.75 0.3682 0.7455 0.3821 0.153 Uiso d P H
H6C4 0.25 0.3438 0.7996 0.3606 0.153 Uiso d P H
H6C5 0.25 0.3240 0.7291 0.4211 0.153 Uiso d P H
H6C6 0.25 0.3343 0.8738 0.4250 0.153 Uiso d P H
C7C 0.75 0.4250(5) 0.7259(12) 0.5832(5) 0.101(4) Uani d P C
H7C1 0.75 0.4062 0.7865 0.6093 0.152 Uiso d P H
H7C2 0.75 0.4647 0.7315 0.6028 0.152 Uiso d P H
C7D 0.25 0.3931(14) 0.638(4) 0.5324(14) 0.101(4) Uani d P C
H7D1 0.25 0.4049 0.5692 0.5078 0.152 Uiso d P H
H7D2 0.25 0.3525 0.6386 0.5246 0.152 Uiso d P H
C8C 1 0.4043(5) 0.6008(9) 0.5973(5) 0.163(5) Uani d . C
H8C1 0.75 0.4105 0.5813 0.6444 0.245 Uiso d P H
H8C2 0.75 0.3650 0.5939 0.5808 0.245 Uiso d P H
H8C3 0.75 0.4242 0.5383 0.5742 0.245 Uiso d P H
H8C4 0.25 0.3866 0.5199 0.6030 0.245 Uiso d P H
H8C5 0.25 0.4443 0.5897 0.6087 0.245 Uiso d P H
H8C6 0.25 0.3911 0.6602 0.6257 0.245 Uiso d P H
O1W 1 0.3527(2) 0.2731(4) 0.3832(2) 0.0769(13) Uani d . O
H11W 1 0.3746 0.2134 0.3756 0.115 Uiso d . H
H12W 1 0.3593 0.3359 0.3589 0.115 Uiso d . H
O2W 1 0.2465(2) 0.5821(6) 0.4957(3) 0.129(2) Uani d . O
H21W 1 0.2438 0.6233 0.4584 0.193 Uiso d . H
H22W 1 0.2216 0.5431 0.5128 0.193 Uiso d . H
O3W 1 0.1670(2) 0.0688(5) 0.1911(3) 0.120(2) Uani d . O
H31W 1 0.1494 0.1377 0.1799 0.180 Uiso d . H
H32W 1 0.1489 0.0209 0.1604 0.180 Uiso d . H
O4W 1 0.2846(2) 0.6783(8) -0.0195(2) 0.157(3) Uani d . O
H41W 1 0.3019 0.6932 -0.0530 0.236 Uiso d . H
H42W 1 0.2563 0.6303 -0.0328 0.236 Uiso d . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0033 .0016
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0000 .0000
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0061 .0033
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0106 .0060
Eu Eu 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -.1578 3.6682
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O13 Eu1 O13 2 . 145.6(2) ?
O13 Eu1 O11 2 2 126.84(12) ?
O13 Eu1 O11 . 2 80.92(12) ?
O13 Eu1 O11 2 . 80.92(12) ?
O13 Eu1 O11 . . 126.84(12) yes
O11 Eu1 O11 2 . 83.5(2) ?
O13 Eu1 O21 2 2 86.08(12) ?
O13 Eu1 O21 . 2 78.63(12) ?
O11 Eu1 O21 2 2 80.29(11) ?
O11 Eu1 O21 . 2 146.95(12) ?
O13 Eu1 O21 2 . 78.63(12) ?
O13 Eu1 O21 . . 86.08(12) yes
O11 Eu1 O21 2 . 146.94(12) ?
O11 Eu1 O21 . . 80.29(11) yes
O21 Eu1 O21 2 . 126.7(2) ?
O13 Eu1 N11 2 2 63.60(12) ?
O13 Eu1 N11 . 2 136.20(12) ?
O11 Eu1 N11 2 2 63.33(12) ?
O11 Eu1 N11 . 2 75.56(12) ?
O21 Eu1 N11 2 2 71.44(11) ?
O21 Eu1 N11 . 2 137.58(12) ?
O13 Eu1 N11 2 . 136.20(12) ?
O13 Eu1 N11 . . 63.60(12) yes
O11 Eu1 N11 2 . 75.56(12) ?
O11 Eu1 N11 . . 63.33(12) yes
O21 Eu1 N11 2 . 137.58(12) ?
O21 Eu1 N11 . . 71.44(12) yes
N11 Eu1 N11 2 . 124.2(2) ?
O13 Eu1 N21A 2 . 72.78(8) ?
O13 Eu1 N21A . . 72.78(8) yes
O11 Eu1 N21A 2 . 138.25(8) ?
O11 Eu1 N21A . . 138.25(8) yes
O21 Eu1 N21A 2 . 63.35(8) ?
O21 Eu1 N21A . . 63.35(8) yes
N11 Eu1 N21A 2 . 117.90(9) ?
N11 Eu1 N21A . . 117.90(9) yes
C17 O11 Eu1 . . 126.5(3) ?
C18 O13 Eu1 . . 126.1(3) ?
C12 N11 C16 . . 120.1(4) ?
C12 N11 Eu1 . . 120.2(3) ?
C16 N11 Eu1 . . 119.6(3) ?
N11 C12 C13 . . 121.7(5) ?
N11 C12 C17 . . 114.2(4) ?
C13 C12 C17 . . 124.1(5) ?
C14 C13 C12 . . 119.0(6) ?
C13 C14 C15 . . 119.2(5) ?
C14 C15 C16 . . 119.2(6) ?
N11 C16 C15 . . 120.9(5) ?
N11 C16 C18 . . 114.8(4) ?
C15 C16 C18 . . 124.3(5) ?
O12 C17 O11 . . 127.5(5) ?
O12 C17 C12 . . 117.2(5) ?
O11 C17 C12 . . 115.4(4) ?
O14 C18 O13 . . 126.2(5) ?
O14 C18 C16 . . 118.1(5) ?
O13 C18 C16 . . 115.7(4) ?
C27 O21 Eu1 . . 125.4(3) ?
C22 N21A C22 . 2 120.4(6) ?
C22 N21A Eu1 . . 119.8(3) ?
C22 N21A Eu1 2 . 119.8(3) ?
N21A C22 C23 . . 121.2(5) ?
N21A C22 C27 . . 115.1(4) ?
C23 C22 C27 . . 123.7(5) ?
C24A C23 C22 . . 118.1(5) ?
C23 C24A C23 . 2 120.8(7) ?
O22 C27 O21 . . 126.5(5) ?
O22 C27 C22 . . 117.6(5) ?
O21 C27 C22 . . 115.9(5) ?
O33 Eu2 O33 2_655 . 146.0(2) ?
O33 Eu2 O23 2_655 2_655 81.94(12) ?
O33 Eu2 O23 . 2_655 82.86(12) ?
O33 Eu2 O23 2_655 . 82.86(12) ?
O33 Eu2 O23 . . 81.93(12) yes
O23 Eu2 O23 2_655 . 126.3(2) ?
O33 Eu2 O31 2_655 2_655 127.07(12) ?
O33 Eu2 O31 . 2_655 80.06(11) ?
O23 Eu2 O31 2_655 2_655 81.36(11) ?
O23 Eu2 O31 . 2_655 144.49(11) ?
O33 Eu2 O31 2_655 . 80.06(11) ?
O33 Eu2 O31 . . 127.07(12) yes
O23 Eu2 O31 2_655 . 144.49(11) ?
O23 Eu2 O31 . . 81.37(11) yes
O31 Eu2 O31 2_655 . 85.5(2) ?
O33 Eu2 N31 2_655 2_655 64.15(12) ?
O33 Eu2 N31 . 2_655 136.81(12) ?
O23 Eu2 N31 2_655 2_655 70.87(12) ?
O23 Eu2 N31 . 2_655 141.26(12) ?
O31 Eu2 N31 2_655 2_655 62.92(12) ?
O31 Eu2 N31 . 2_655 73.75(12) ?
O33 Eu2 N31 2_655 . 136.81(12) ?
O33 Eu2 N31 . . 64.15(12) yes
O23 Eu2 N31 2_655 . 141.25(12) ?
O23 Eu2 N31 . . 70.87(12) yes
O31 Eu2 N31 2_655 . 73.75(12) ?
O31 Eu2 N31 . . 62.92(11) yes
N31 Eu2 N31 2_655 . 120.0(2) ?
O33 Eu2 N21B 2_655 . 72.98(9) ?
O33 Eu2 N21B . . 72.98(9) yes
O23 Eu2 N21B 2_655 . 63.13(8) ?
O23 Eu2 N21B . . 63.13(8) yes
O31 Eu2 N21B 2_655 . 137.26(8) ?
O31 Eu2 N21B . . 137.26(8) yes
N31 Eu2 N21B 2_655 . 120.02(8) ?
N31 Eu2 N21B . . 120.02(8) yes
C28 O23 Eu2 . . 126.8(3) ?
C26 N21B C26 2_655 . 120.7(6) ?
C26 N21B Eu2 2_655 . 119.6(3) ?
C26 N21B Eu2 . . 119.6(3) ?
C25 C24B C25 . 2_655 119.7(7) ?
C24B C25 C26 . . 118.7(5) ?
N21B C26 C25 . . 121.1(5) ?
N21B C26 C28 . . 114.5(4) ?
C25 C26 C28 . . 124.4(5) ?
O24 C28 O23 . . 126.3(4) ?
O24 C28 C26 . . 117.9(4) ?
O23 C28 C26 . . 115.8(4) ?
C37 O31 Eu2 . . 126.6(3) ?
C38 O33 Eu2 . . 124.7(3) ?
C36 N31 C32 . . 120.6(4) ?
C36 N31 Eu2 . . 118.7(3) ?
C32 N31 Eu2 . . 120.7(3) ?
N31 C32 C33 . . 121.2(5) ?
N31 C32 C37 . . 114.5(4) ?
C33 C32 C37 . . 124.3(5) ?
C34 C33 C32 . . 118.5(6) ?
C35 C34 C33 . . 120.1(5) ?
C34 C35 C36 . . 118.7(5) ?
N31 C36 C35 . . 120.8(5) ?
N31 C36 C38 . . 115.0(4) ?
C35 C36 C38 . . 124.1(5) ?
O32 C37 O31 . . 126.5(5) ?
O32 C37 C32 . . 118.3(5) ?
O31 C37 C32 . . 115.2(4) ?
O34 C38 O33 . . 126.6(6) ?
O34 C38 C36 . . 117.0(5) ?
O33 C38 C36 . . 116.3(4) ?
C3A N1A C5A . . 112.0(4) ?
C3A N1A C7A . . 111.0(4) ?
C5A N1A C7A . . 105.9(4) ?
C3A N1A C1A . . 105.7(4) ?
C5A N1A C1A . . 111.5(4) ?
C7A N1A C1A . . 110.8(4) ?
C2A C1A N1A . . 114.5(4) ?
N1A C3A C4A . . 115.4(5) ?
N1A C5A C6A . . 115.2(5) ?
C8A C7A N1A . . 114.1(5) ?
C3B N1B C7B . . 113.0(5) ?
C3B N1B C1B . . 105.9(4) ?
C7B N1B C1B . . 110.5(5) ?
C3B N1B C5B . . 111.0(5) ?
C7B N1B C5B . . 105.2(5) ?
C1B N1B C5B . . 111.3(4) ?
N1B C1B C2B . . 114.8(5) ?
N1B C3B C4B . . 115.2(5) ?
C6B C5B N1B . . 115.3(6) ?
N1B C7B C8B . . 114.6(6) ?
C1D N1C C5C . . 175.7(12) ?
C1D N1C C7C . . 70.4(13) ?
C5C N1C C7C . . 112.7(7) ?
C1D N1C C5D . . 116.9(16) ?
C5C N1C C5D . . 59.4(11) ?
C7C N1C C5D . . 165.8(14) ?
C1D N1C C1C . . 63.7(12) ?
C5C N1C C1C . . 112.0(6) ?
C7C N1C C1C . . 111.8(6) ?
C5D N1C C1C . . 65.0(12) ?
C1D N1C C3C . . 70.1(14) ?
C5C N1C C3C . . 111.0(6) ?
C7C N1C C3C . . 106.8(7) ?
C5D N1C C3C . . 87.3(13) ?
C1C N1C C3C . . 101.8(6) ?
C1D N1C C7D . . 108.9(18) ?
C5C N1C C7D . . 71.3(12) ?
C7C N1C C7D . . 59.7(12) ?
C5D N1C C7D . . 106.2(17) ?
C1C N1C C7D . . 91.0(13) ?
C3C N1C C7D . . 164.5(13) ?
C1D N1C C3D . . 106.4(16) ?
C5C N1C C3D . . 77.5(12) ?
C7C N1C C3D . . 73.6(12) ?
C5D N1C C3D . . 113.4(17) ?
C1C N1C C3D . . 164.2(13) ?
C3C N1C C3D . . 62.5(12) ?
C7D N1C C3D . . 104.3(17) ?
C2C C1C N1C . . 116.9(7) ?
C2C C1C C1D . . 64.5(11) ?
N1C C1C C1D . . 53.2(11) ?
C2C C1C C5D . . 155.6(14) ?
N1C C1C C5D . . 56.0(11) ?
C1D C1C C5D . . 100.8(16) ?
N1C C1D C1C . . 63.1(12) ?
N1C C1D C2C . . 117.3(19) ?
C1C C1D C2C . . 55.1(10) ?
N1C C1D C7C . . 57.0(12) ?
C1C C1D C7C . . 102.3(18) ?
C2C C1D C7C . . 127.(2) ?
N1C C1D C3C . . 59.8(12) ?
C1C C1D C3C . . 95.5(16) ?
C2C C1D C3C . . 132.(2) ?
C7C C1D C3C . . 93.2(15) ?
C1C C2C C1D . . 60.4(10) ?
C4C C3C N1C . . 116.6(8) ?
C4C C3C C3D . . 58.0(11) ?
N1C C3C C3D . . 59.6(11) ?
C4C C3C C1D . . 139.3(12) ?
N1C C3C C1D . . 50.1(11) ?
C3D C3C C1D . . 91.5(16) ?
C4C C3D N1C . . 111.2(19) ?
C4C C3D C3C . . 54.2(11) ?
N1C C3D C3C . . 57.9(11) ?
C4C C3D C7C . . 134.(2) ?
N1C C3D C7C . . 50.1(9) ?
C3C C3D C7C . . 88.8(15) ?
C4C C3D C5C . . 119.6(19) ?
N1C C3D C5C . . 48.4(9) ?
C3C C3D C5C . . 89.0(14) ?
C7C C3D C5C . . 81.3(13) ?
C3C C4C C3D . . 67.7(12) ?
C5D C5C N1C . . 61.1(11) ?
C5D C5C C6C . . 59.2(11) ?
N1C C5C C6C . . 118.9(8) ?
C5D C5C C7D . . 98.0(16) ?
N1C C5C C7D . . 57.2(12) ?
C6C C5C C7D . . 142.9(13) ?
C5D C5C C3D . . 98.3(15) ?
N1C C5C C3D . . 54.0(9) ?
C6C C5C C3D . . 124.3(12) ?
C7D C5C C3D . . 85.1(15) ?
C6C C5D C5C . . 60.4(12) ?
C6C C5D N1C . . 118.(2) ?
C5C C5D N1C . . 59.5(12) ?
C6C C5D C1C . . 157.(2) ?
C5C C5D C1C . . 107.4(18) ?
N1C C5D C1C . . 59.0(11) ?
C5D C6C C5C . . 60.4(12) ?
N1C C7C C8C . . 117.6(10) ?
N1C C7C C7D . . 63.8(12) ?
C8C C7C C7D . . 53.9(13) ?
N1C C7C C1D . . 52.6(10) ?
C8C C7C C1D . . 131.5(15) ?
C7D C7C C1D . . 99.4(16) ?
N1C C7C C3D . . 56.3(10) ?
C8C C7C C3D . . 130.8(13) ?
C7D C7C C3D . . 96.1(17) ?
C1D C7C C3D . . 86.5(15) ?
C8C C7D C7C . . 61.2(15) ?
C8C C7D N1C . . 118.(3) ?
C7C C7D N1C . . 56.5(15) ?
C8C C7D C5C . . 143.(3) ?
C7C C7D C5C . . 96.(2) ?
N1C C7D C5C . . 51.5(11) ?
C7D C8C C7C . . 64.8(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Eu1 O13 2 2.438(3) ?
Eu1 O13 . 2.438(3) yes
Eu1 O11 2 2.441(3) ?
Eu1 O11 . 2.441(3) yes
Eu1 O21 2 2.463(3) ?
Eu1 O21 . 2.463(3) yes
Eu1 N11 2 2.540(4) ?
Eu1 N11 . 2.540(4) yes
Eu1 N21A . 2.556(5) yes
O11 C17 . 1.246(6) ?
O12 C17 . 1.243(6) ?
O13 C18 . 1.254(6) ?
O14 C18 . 1.239(6) ?
N11 C12 . 1.333(6) ?
N11 C16 . 1.335(6) ?
C12 C13 . 1.389(7) ?
C12 C17 . 1.534(7) ?
C13 C14 . 1.372(8) ?
C14 C15 . 1.382(8) ?
C15 C16 . 1.393(7) ?
C16 C18 . 1.519(7) ?
O21 C27 . 1.258(6) ?
O22 C27 . 1.248(6) ?
N21A C22 . 1.332(5) ?
N21A C22 2 1.332(5) ?
C22 C23 . 1.395(6) ?
C22 C27 . 1.518(7) ?
C23 C24A . 1.369(6) ?
C24A C23 2 1.369(6) ?
Eu2 O33 2_655 2.424(3) ?
Eu2 O33 . 2.424(3) yes
Eu2 O23 2_655 2.434(3) ?
Eu2 O23 . 2.434(3) yes
Eu2 O31 2_655 2.460(3) ?
Eu2 O31 . 2.460(3) yes
Eu2 N31 2_655 2.541(4) ?
Eu2 N31 . 2.541(4) yes
Eu2 N21B . 2.560(5) yes
O23 C28 . 1.250(6) ?
O24 C28 . 1.248(6) ?
N21B C26 2_655 1.333(5) ?
N21B C26 . 1.334(5) ?
C24B C25 . 1.381(6) ?
C24B C25 2_655 1.381(6) ?
C25 C26 . 1.385(7) ?
C26 C28 . 1.517(6) ?
O31 C37 . 1.252(6) ?
O32 C37 . 1.243(6) ?
O33 C38 . 1.256(6) ?
O34 C38 . 1.240(6) ?
N31 C36 . 1.330(6) ?
N31 C32 . 1.333(6) ?
C32 C33 . 1.388(7) ?
C32 C37 . 1.522(7) ?
C33 C34 . 1.375(8) ?
C34 C35 . 1.366(8) ?
C35 C36 . 1.398(7) ?
C36 C38 . 1.512(8) ?
N1A C3A . 1.502(6) ?
N1A C5A . 1.510(6) ?
N1A C7A . 1.508(6) ?
N1A C1A . 1.517(6) ?
C1A C2A . 1.504(8) ?
C3A C4A . 1.510(8) ?
C5A C6A . 1.511(8) ?
C7A C8A . 1.508(8) ?
N1B C3B . 1.505(7) ?
N1B C7B . 1.506(7) ?
N1B C1B . 1.514(7) ?
N1B C5B . 1.524(7) ?
C1B C2B . 1.514(8) ?
C3B C4B . 1.538(9) ?
C5B C6B . 1.504(9) ?
C7B C8B . 1.524(9) ?
N1C C1D . 1.39(3) ?
N1C C5C . 1.471(9) ?
N1C C7C . 1.467(10) ?
N1C C5D . 1.49(3) ?
N1C C1C . 1.546(10) ?
N1C C3C . 1.563(10) ?
N1C C7D . 1.58(4) ?
N1C C3D . 1.59(3) ?
C1C C2C . 1.466(11) ?
C1C C1D . 1.56(3) ?
C1C C5D . 1.63(3) ?
C1D C2C . 1.61(3) ?
C1D C7C . 1.65(3) ?
C1D C3C . 1.70(3) ?
C3C C4C . 1.435(11) ?
C3C C3D . 1.64(3) ?
C3D C4C . 1.50(3) ?
C3D C7C . 1.84(3) ?
C3D C5C . 1.92(3) ?
C5C C5D . 1.47(3) ?
C5C C6C . 1.469(11) ?
C5C C7D . 1.78(3) ?
C5D C6C . 1.45(3) ?
C7C C8C . 1.470(14) ?
C7C C7D . 1.52(4) ?
C7D C8C . 1.36(3) ?
