#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:17:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179103 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/65/4306573.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_4306573
loop_
_publ_author_name
'Lada N. Puntus'
'Konstantin A. Lyssenko'
'Mikhail Yu. Antipin'
'Jean-Claude G. Bünzli'
_publ_section_title
;
Role of Inner- and Outer-Sphere Bonding in the Sensitization of
EuIII-Luminescence Deciphered by Combined Analysis of Experimental Electron
Density Distribution Function and Photophysical Data
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11095
_journal_page_last               11107
_journal_paper_doi               10.1021/ic801402u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C24 H20 Cl2 Eu N4 O2, H2 O, Cl'
_chemical_formula_sum            'C24 H22 Cl3 Eu N4 O3'
_chemical_formula_weight         672.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.2101(6)
_cell_length_b                   7.61630(10)
_cell_length_c                   18.0859(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     4987.86(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega 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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66948
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.871
_exptl_absorpt_correction_T_max  0.598
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.990
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         15872
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0205P)²+1.5633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                14122
_reflns_number_total             15872
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic801402u_si_002_5.cif
_cod_data_source_block           sample2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, 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_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
Eu1' Eu 0.363758(4) 0.979554(19) 0.811932(9) 0.01076(3) Uani 1 1 d . . .
Cl2' Cl 0.34520(2) 0.63621(10) 0.80868(6) 0.01751(16) Uani 1 1 d . . .
O1' O 0.34513(7) 0.9210(3) 0.93747(14) 0.0169(5) Uani 1 1 d . . .
H2OB H 0.3970 0.4814 0.2198 0.020 Uiso 1 1 d R . .
H1OC H 0.3432 1.0017 0.9694 0.020 Uiso 1 1 d R . .
C9C C 0.42394(11) 0.7192(5) 0.7027(2) 0.0184(7) Uani 1 1 d . . .
H9CA H 0.4016 0.6751 0.6855 0.022 Uiso 1 1 calc R . .
Cl1' Cl 0.39569(2) 1.22091(11) 0.72514(5) 0.01471(16) Uani 1 1 d . . .
O2' O 0.35351(7) 1.2575(3) 0.87301(15) 0.0182(6) Uani 1 1 d . . .
H2OC H 0.3520 1.2505 0.9196 0.022 Uiso 1 1 d R . .
H2OD H 0.3576 1.3481 0.8473 0.022 Uiso 1 1 d R . .
N10D N 0.33086(8) 0.9550(4) 0.68306(16) 0.0115(6) Uani 1 1 d . . .
C8C C 0.45589(12) 0.6731(5) 0.6648(2) 0.0244(9) Uani 1 1 d . . .
H8CA H 0.4547 0.6027 0.6228 0.029 Uiso 1 1 calc R . .
N10C N 0.42326(8) 0.8216(4) 0.76168(16) 0.0145(6) Uani 1 1 d . . .
C7C C 0.48929(12) 0.7334(5) 0.6904(2) 0.0239(9) Uani 1 1 d . . .
H7CA H 0.5109 0.7061 0.6652 0.029 Uiso 1 1 calc R . .
C6AC C 0.49070(11) 0.8360(5) 0.7546(2) 0.0194(8) Uani 1 1 d . . .
C6C C 0.52439(10) 0.8927(5) 0.7885(2) 0.0235(9) Uani 1 1 d . . .
H6CA H 0.5467 0.8699 0.7650 0.028 Uiso 1 1 calc R . .
N1D N 0.29194(8) 1.0308(3) 0.8085(2) 0.0153(5) Uani 1 1 d . . .
C4C C 0.48984(10) 1.1076(5) 0.9587(2) 0.0201(8) Uani 1 1 d . . .
H4CA H 0.5116 1.1423 0.9817 0.024 Uiso 1 1 calc R . .
C5D C 0.21556(11) 0.9941(6) 0.6710(3) 0.0304(10) Uani 1 1 d . . .
H5DA H 0.1900 1.0032 0.6687 0.036 Uiso 1 1 calc R . .
C3C C 0.45641(11) 1.1413(5) 0.9910(2) 0.0205(8) Uani 1 1 d . . .
H3CA H 0.4553 1.1942 1.0373 0.025 Uiso 1 1 calc R . .
C5C C 0.52457(10) 0.9780(5) 0.8536(2) 0.0212(8) Uani 1 1 d . . .
H5CA H 0.5470 1.0101 0.8749 0.025 Uiso 1 1 calc R . .
C2C C 0.42429(11) 1.0960(5) 0.9541(2) 0.0172(7) Uani 1 1 d . . .
H2CA H 0.4019 1.1236 0.9762 0.021 Uiso 1 1 calc R . .
C6BC C 0.45678(10) 0.8766(5) 0.7887(2) 0.0149(7) Uani 1 1 d . . .
N1C N 0.42361(8) 1.0147(4) 0.88845(19) 0.0148(6) Uani 1 1 d . . .
C9D C 0.34921(10) 0.9303(4) 0.6209(2) 0.0146(7) Uani 1 1 d . . .
H9DA H 0.3749 0.9289 0.6234 0.018 Uiso 1 1 calc R . .
C8D C 0.33286(11) 0.9061(5) 0.5513(2) 0.0183(7) Uani 1 1 d . . .
H8DA H 0.3472 0.8899 0.5092 0.022 Uiso 1 1 calc R . .
C7D C 0.29496(11) 0.9071(5) 0.5476(2) 0.0213(8) Uani 1 1 d . . .
H7DA H 0.2831 0.8867 0.5028 0.026 Uiso 1 1 calc R . .
C4AC C 0.49090(9) 1.0200(4) 0.8903(2) 0.0164(7) Uani 1 1 d . . .
C6AD C 0.27431(10) 0.9390(5) 0.6116(2) 0.0187(8) Uani 1 1 d . . .
C4BD C 0.27288(10) 1.0059(5) 0.7444(2) 0.0151(7) Uani 1 1 d . . .
C6D C 0.23446(11) 0.9517(6) 0.6098(2) 0.0294(10) Uani 1 1 d . . .
H6DA H 0.2219 0.9304 0.5659 0.035 Uiso 1 1 calc R . .
C2D C 0.27279(11) 1.0768(5) 0.8683(2) 0.0197(8) Uani 1 1 d . . .
H2DA H 0.2855 1.0949 0.9123 0.024 Uiso 1 1 calc R . .
C6BD C 0.29326(10) 0.9633(4) 0.6784(2) 0.0137(7) Uani 1 1 d . . .
C4D C 0.21496(10) 1.0718(5) 0.8049(3) 0.0248(8) Uani 1 1 d . . .
H4DA H 0.1894 1.0833 0.8044 0.030 Uiso 1 1 calc R . .
C4AD C 0.23405(11) 1.0257(5) 0.7400(2) 0.0219(8) Uani 1 1 d . . .
C3D C 0.23426(11) 1.0994(5) 0.8682(2) 0.0204(8) Uani 1 1 d . . .
H3DA H 0.2221 1.1330 0.9113 0.025 Uiso 1 1 calc R . .
C4BC C 0.45672(10) 0.9731(4) 0.8573(2) 0.0143(7) Uani 1 1 d . . .
Eu1 Eu 0.397054(4) 0.48862(2) 0.394639(10) 0.00981(3) Uani 1 1 d . . .
Cl1 Cl 0.37444(2) 0.15112(10) 0.38365(5) 0.01694(18) Uani 1 1 d . . .
N10A N 0.34626(8) 0.4722(3) 0.49649(17) 0.0120(6) Uani 1 1 d . . .
O2 O 0.40183(7) 0.4413(3) 0.26345(14) 0.0151(5) Uani 1 1 d . . .
H1OD H 0.3472 0.8384 0.9689 0.018 Uiso 1 1 d R . .
H2OA H 0.4060 0.3395 0.2468 0.018 Uiso 1 1 d R . .
C9A C 0.35395(10) 0.4472(5) 0.5675(2) 0.0155(7) Uani 1 1 d . . .
H9AA H 0.3787 0.4422 0.5812 0.019 Uiso 1 1 calc R . .
Cl2 Cl 0.41737(2) 0.73022(11) 0.49606(5) 0.01374(16) Uani 1 1 d . . .
N1A N 0.32876(9) 0.5300(4) 0.35112(18) 0.0149(6) Uani 1 1 d . . .
O1 O 0.39343(7) 0.7693(3) 0.33495(14) 0.0144(5) Uani 1 1 d . . .
H1OB H 0.3843 0.8714 0.3338 0.017 Uiso 1 1 d R . .
H1OA H 0.4005 0.7820 0.2907 0.017 Uiso 1 1 d R . .
C8A C 0.32749(10) 0.4281(5) 0.6227(2) 0.0185(7) Uani 1 1 d . . .
H8AA H 0.3345 0.4098 0.6715 0.022 Uiso 1 1 calc R . .
N10B N 0.44327(8) 0.3191(4) 0.47875(16) 0.0117(6) Uani 1 1 d . . .
C7A C 0.29097(11) 0.4368(5) 0.6037(2) 0.0219(8) Uani 1 1 d . . .
H7AA H 0.2728 0.4210 0.6394 0.026 Uiso 1 1 calc R . .
N1B N 0.46615(8) 0.5210(4) 0.36271(17) 0.0125(6) Uani 1 1 d . . .
C6AA C 0.28102(10) 0.4697(5) 0.5296(2) 0.0176(7) Uani 1 1 d . . .
C6A C 0.24364(11) 0.4917(5) 0.5068(2) 0.0255(9) Uani 1 1 d . . .
H6AA H 0.2248 0.4788 0.5414 0.031 Uiso 1 1 calc R . .
C5A C 0.23492(11) 0.5308(5) 0.4358(2) 0.0244(9) Uani 1 1 d . . .
H5AA H 0.2104 0.5499 0.4228 0.029 Uiso 1 1 calc R . .
C4AA C 0.26325(10) 0.5430(5) 0.3807(2) 0.0191(8) Uani 1 1 d . . .
C4A C 0.25542(10) 0.5748(5) 0.3053(3) 0.0226(8) Uani 1 1 d . . .
H4AA H 0.2312 0.5902 0.2897 0.027 Uiso 1 1 calc R . .
C2B C 0.47823(9) 0.6069(4) 0.3035(2) 0.0135(6) Uani 1 1 d . . .
H2BA H 0.4608 0.6517 0.2708 0.016 Uiso 1 1 calc R . .
C3A C 0.28343(11) 0.5825(5) 0.2561(2) 0.0220(8) Uani 1 1 d . . .
H3AA H 0.2786 0.6017 0.2062 0.026 Uiso 1 1 calc R . .
C2A C 0.31994(11) 0.5611(5) 0.2812(2) 0.0211(8) Uani 1 1 d . . .
H2AA H 0.3389 0.5692 0.2467 0.025 Uiso 1 1 calc R . .
C4BA C 0.30060(9) 0.5201(4) 0.4013(2) 0.0149(7) Uani 1 1 d . . .
C6BA C 0.30994(10) 0.4857(4) 0.4779(2) 0.0133(6) Uani 1 1 d . . .
C9B C 0.43312(10) 0.2125(4) 0.53239(19) 0.0143(7) Uani 1 1 d . . .
H9BA H 0.4085 0.1774 0.5341 0.017 Uiso 1 1 calc R . .
C3B C 0.51564(10) 0.6342(4) 0.28723(19) 0.0143(7) Uani 1 1 d . . .
H3BA H 0.5226 0.6938 0.2446 0.017 Uiso 1 1 calc R . .
C4AB C 0.53052(9) 0.4819(4) 0.3993(2) 0.0139(6) Uani 1 1 d . . .
C4B C 0.54181(10) 0.5720(5) 0.3349(2) 0.0156(7) Uani 1 1 d . . .
H4BA H 0.5668 0.5887 0.3251 0.019 Uiso 1 1 calc R . .
C4BB C 0.49201(9) 0.4580(4) 0.41036(19) 0.0118(7) Uani 1 1 d . . .
C6AB C 0.50609(10) 0.2979(4) 0.52510(19) 0.0139(7) Uani 1 1 d . . .
C6BB C 0.47997(9) 0.3586(4) 0.47317(19) 0.0116(6) Uani 1 1 d . . .
C5B C 0.55615(10) 0.4181(5) 0.4521(2) 0.0180(8) Uani 1 1 d . . .
H5BA H 0.5813 0.4348 0.4443 0.022 Uiso 1 1 calc R . .
C7B C 0.49361(10) 0.1948(5) 0.58364(19) 0.0158(7) Uani 1 1 d . . .
H7BA H 0.5100 0.1576 0.6200 0.019 Uiso 1 1 calc R . .
C6B C 0.54472(10) 0.3335(5) 0.5134(2) 0.0175(7) Uani 1 1 d . . .
H6BA H 0.5619 0.2978 0.5484 0.021 Uiso 1 1 calc R . .
C8B C 0.45711(11) 0.1485(5) 0.5872(2) 0.0191(8) Uani 1 1 d . . .
H8BA H 0.4484 0.0767 0.6250 0.023 Uiso 1 1 calc R . .
O3' O 0.34899(10) 0.6578(4) 1.03193(19) 0.0431(10) Uani 1 1 d . . .
H3OC H 0.3553 0.6906 1.0748 0.052 Uiso 1 1 d R . .
H3OD H 0.3488 0.5484 1.0396 0.052 Uiso 1 1 d R . .
O3 O 0.40063(10) 0.1936(4) 0.15980(18) 0.0409(9) Uani 1 1 d . . .
H3OA H 0.3884 0.2150 0.1210 0.049 Uiso 1 1 d R . .
H3OB H 0.4013 0.0827 0.1610 0.049 Uiso 1 1 d R . .
Cl3 Cl 0.39805(3) 0.78101(13) 0.16830(5) 0.0250(2) Uani 1 1 d . . .
Cl3' Cl 0.33794(3) 1.24792(12) 1.03967(5) 0.01964(18) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
O1' Eu1' O2' 71.86(9) . . ?
O1' Eu1' N1C 75.49(10) . . ?
O2' Eu1' N1C 78.08(9) . . ?
O1' Eu1' N10D 134.14(9) . . ?
O2' Eu1' N10D 113.49(9) . . ?
N1C Eu1' N10D 149.70(10) . . ?
O1' Eu1' N10C 118.05(9) . . ?
O2' Eu1' N10C 133.20(9) . . ?
N1C Eu1' N10C 62.97(10) . . ?
N10D Eu1' N10C 91.86(9) . . ?
O1' Eu1' N1D 76.86(10) . . ?
O2' Eu1' N1D 74.26(9) . . ?
N1C Eu1' N1D 145.68(11) . . ?
N10D Eu1' N1D 62.68(10) . . ?
N10C Eu1' N1D 150.44(10) . . ?
O1' Eu1' Cl1' 143.09(7) . . ?
O2' Eu1' Cl1' 74.52(6) . . ?
N1C Eu1' Cl1' 83.16(7) . . ?
N10D Eu1' Cl1' 74.00(7) . . ?
N10C Eu1' Cl1' 75.98(7) . . ?
N1D Eu1' Cl1' 108.13(7) . . ?
O1' Eu1' Cl2' 76.80(7) . . ?
O2' Eu1' Cl2' 145.09(7) . . ?
N1C Eu1' Cl2' 108.69(7) . . ?
N10D Eu1' Cl2' 78.39(7) . . ?
N10C Eu1' Cl2' 75.73(7) . . ?
N1D Eu1' Cl2' 84.10(6) . . ?
Cl1' Eu1' Cl2' 139.37(3) . . ?
Eu1' O1' H1OC 122.1 . . ?
Eu1' O1' H1OD 137.8 . . ?
H1OC O1' H1OD 95.1 . . ?
N10C C9C C8C 124.3(4) . . ?
N10C C9C H9CA 117.9 . . ?
C8C C9C H9CA 117.9 . . ?
Eu1' O2' H2OC 114.2 . . ?
Eu1' O2' H2OD 115.8 . . ?
H2OC O2' H2OD 127.7 . . ?
C9D N10D C6BD 117.1(3) . . ?
C9D N10D Eu1' 122.6(2) . . ?
C6BD N10D Eu1' 120.3(2) . . ?
C7C C8C C9C 118.8(4) . . ?
C7C C8C H8CA 120.6 . . ?
C9C C8C H8CA 120.6 . . ?
C9C N10C C6BC 116.8(3) . . ?
C9C N10C Eu1' 124.3(2) . . ?
C6BC N10C Eu1' 117.5(2) . . ?
C8C C7C C6AC 119.9(4) . . ?
C8C C7C H7CA 120.1 . . ?
C6AC C7C H7CA 120.1 . . ?
C7C C6AC C6BC 117.0(4) . . ?
C7C C6AC C6C 123.7(4) . . ?
C6BC C6AC C6C 119.3(4) . . ?
C5C C6C C6AC 121.7(4) . . ?
C5C C6C H6CA 119.2 . . ?
C6AC C6C H6CA 119.2 . . ?
C2D N1D C4BD 117.6(3) . . ?
C2D N1D Eu1' 122.4(3) . . ?
C4BD N1D Eu1' 120.0(2) . . ?
C3C C4C C4AC 119.3(3) . . ?
C3C C4C H4CA 120.4 . . ?
C4AC C4C H4CA 120.4 . . ?
C6D C5D C4AD 121.3(4) . . ?
C6D C5D H5DA 119.3 . . ?
C4AD C5D H5DA 119.3 . . ?
C4C C3C C2C 119.4(4) . . ?
C4C C3C H3CA 120.3 . . ?
C2C C3C H3CA 120.3 . . ?
C6C C5C C4AC 120.8(4) . . ?
C6C C5C H5CA 119.6 . . ?
C4AC C5C H5CA 119.6 . . ?
N1C C2C C3C 123.9(4) . . ?
N1C C2C H2CA 118.0 . . ?
C3C C2C H2CA 118.0 . . ?
N10C C6BC C6AC 123.2(4) . . ?
N10C C6BC C4BC 117.4(3) . . ?
C6AC C6BC C4BC 119.3(3) . . ?
C2C N1C C4BC 117.2(3) . . ?
C2C N1C Eu1' 122.5(2) . . ?
C4BC N1C Eu1' 119.5(3) . . ?
N10D C9D C8D 124.8(3) . . ?
N10D C9D H9DA 117.6 . . ?
C8D C9D H9DA 117.6 . . ?
C7D C8D C9D 117.7(3) . . ?
C7D C8D H8DA 121.1 . . ?
C9D C8D H8DA 121.1 . . ?
C8D C7D C6AD 119.6(4) . . ?
C8D C7D H7DA 120.2 . . ?
C6AD C7D H7DA 120.2 . . ?
C4C C4AC C4BC 117.7(3) . . ?
C4C C4AC C5C 122.7(3) . . ?
C4BC C4AC C5C 119.6(4) . . ?
C7D C6AD C6BD 118.3(3) . . ?
C7D C6AD C6D 121.7(4) . . ?
C6BD C6AD C6D 119.9(4) . . ?
N1D C4BD C4AD 122.4(4) . . ?
N1D C4BD C6BD 118.5(3) . . ?
C4AD C4BD C6BD 119.1(4) . . ?
C5D C6D C6AD 120.4(4) . . ?
C5D C6D H6DA 119.8 . . ?
C6AD C6D H6DA 119.8 . . ?
N1D C2D C3D 123.3(4) . . ?
N1D C2D H2DA 118.4 . . ?
C3D C2D H2DA 118.4 . . ?
N10D C6BD C6AD 122.3(3) . . ?
N10D C6BD C4BD 118.0(3) . . ?
C6AD C6BD C4BD 119.6(3) . . ?
C3D C4D C4AD 119.3(3) . . ?
C3D C4D H4DA 120.3 . . ?
C4AD C4D H4DA 120.3 . . ?
C4D C4AD C4BD 117.9(4) . . ?
C4D C4AD C5D 122.5(4) . . ?
C4BD C4AD C5D 119.5(4) . . ?
C4D C3D C2D 119.5(4) . . ?
C4D C3D H3DA 120.3 . . ?
C2D C3D H3DA 120.3 . . ?
N1C C4BC C4AC 122.4(4) . . ?
N1C C4BC C6BC 118.4(3) . . ?
C4AC C4BC C6BC 119.2(3) . . ?
O1 Eu1 O2 72.15(8) . . ?
O1 Eu1 N1B 82.37(9) . . ?
O2 Eu1 N1B 73.97(9) . . ?
O1 Eu1 N10B 137.74(9) . . ?
O2 Eu1 N10B 117.10(9) . . ?
N1B Eu1 N10B 63.57(9) . . ?
O1 Eu1 N10A 108.80(8) . . ?
O2 Eu1 N10A 137.78(9) . . ?
N1B Eu1 N10A 147.93(9) . . ?
N10B Eu1 N10A 90.96(9) . . ?
O1 Eu1 N1A 72.86(9) . . ?
O2 Eu1 N1A 77.83(9) . . ?
N1B Eu1 N1A 146.99(10) . . ?
N10B Eu1 N1A 147.51(9) . . ?
N10A Eu1 N1A 63.32(10) . . ?
O1 Eu1 Cl2 73.34(6) . . ?
O2 Eu1 Cl2 138.79(6) . . ?
N1B Eu1 Cl2 79.79(7) . . ?
N10B Eu1 Cl2 76.48(6) . . ?
N10A Eu1 Cl2 75.22(6) . . ?
N1A Eu1 Cl2 112.34(7) . . ?
O1 Eu1 Cl1 142.87(6) . . ?
O2 Eu1 Cl1 78.87(6) . . ?
N1B Eu1 Cl1 111.59(6) . . ?
N10B Eu1 Cl1 76.48(6) . . ?
N10A Eu1 Cl1 78.03(6) . . ?
N1A Eu1 Cl1 78.82(7) . . ?
Cl2 Eu1 Cl1 141.25(3) . . ?
C9A N10A C6BA 116.9(3) . . ?
C9A N10A Eu1 122.8(2) . . ?
C6BA N10A Eu1 120.3(2) . . ?
Eu1 O2 H2OB 146.5 . . ?
Eu1 O2 H2OA 120.1 . . ?
H2OB O2 H2OA 92.0 . . ?
N10A C9A C8A 124.4(3) . . ?
N10A C9A H9AA 117.8 . . ?
C8A C9A H9AA 117.8 . . ?
C2A N1A C4BA 117.6(3) . . ?
C2A N1A Eu1 122.4(3) . . ?
C4BA N1A Eu1 119.9(2) . . ?
Eu1 O1 H1OB 148.4 . . ?
Eu1 O1 H1OA 120.8 . . ?
H1OB O1 H1OA 89.4 . . ?
C7A C8A C9A 118.7(4) . . ?
C7A C8A H8AA 120.6 . . ?
C9A C8A H8AA 120.6 . . ?
C9B N10B C6BB 117.5(3) . . ?
C9B N10B Eu1 123.8(2) . . ?
C6BB N10B Eu1 118.2(2) . . ?
C8A C7A C6AA 119.6(4) . . ?
C8A C7A H7AA 120.2 . . ?
C6AA C7A H7AA 120.2 . . ?
C2B N1B C4BB 117.2(3) . . ?
C2B N1B Eu1 123.1(2) . . ?
C4BB N1B Eu1 119.5(2) . . ?
C7A C6AA C6BA 117.1(3) . . ?
C7A C6AA C6A 122.6(4) . . ?
C6BA C6AA C6A 120.2(4) . . ?
C5A C6A C6AA 121.5(4) . . ?
C5A C6A H6AA 119.3 . . ?
C6AA C6A H6AA 119.3 . . ?
C6A C5A C4AA 120.4(4) . . ?
C6A C5A H5AA 119.8 . . ?
C4AA C5A H5AA 119.8 . . ?
C4A C4AA C4BA 117.9(4) . . ?
C4A C4AA C5A 122.6(3) . . ?
C4BA C4AA C5A 119.5(4) . . ?
C3A C4A C4AA 119.5(3) . . ?
C3A C4A H4AA 120.2 . . ?
C4AA C4A H4AA 120.2 . . ?
N1B C2B C3B 124.0(3) . . ?
N1B C2B H2BA 118.0 . . ?
C3B C2B H2BA 118.0 . . ?
C4A C3A C2A 119.2(4) . . ?
C4A C3A H3AA 120.4 . . ?
C2A C3A H3AA 120.4 . . ?
N1A C2A C3A 123.7(4) . . ?
N1A C2A H2AA 118.2 . . ?
C3A C2A H2AA 118.2 . . ?
N1A C4BA C4AA 122.1(4) . . ?
N1A C4BA C6BA 118.0(3) . . ?
C4AA C4BA C6BA 119.8(3) . . ?
N10A C6BA C6AA 123.2(3) . . ?
N10A C6BA C4BA 118.3(3) . . ?
C6AA C6BA C4BA 118.4(3) . . ?
N10B C9B C8B 124.1(3) . . ?
N10B C9B H9BA 117.9 . . ?
C8B C9B H9BA 117.9 . . ?
C4B C3B C2B 119.1(3) . . ?
C4B C3B H3BA 120.4 . . ?
C2B C3B H3BA 120.4 . . ?
C4B C4AB C5B 122.2(3) . . ?
C4B C4AB C4BB 117.6(3) . . ?
C5B C4AB C4BB 120.3(3) . . ?
C3B C4B C4AB 119.2(3) . . ?
C3B C4B H4BA 120.4 . . ?
C4AB C4B H4BA 120.4 . . ?
N1B C4BB C4AB 122.8(3) . . ?
N1B C4BB C6BB 118.6(3) . . ?
C4AB C4BB C6BB 118.6(3) . . ?
C7B C6AB C6BB 118.2(3) . . ?
C7B C6AB C6B 122.2(3) . . ?
C6BB C6AB C6B 119.4(3) . . ?
N10B C6BB C6AB 122.1(3) . . ?
N10B C6BB C4BB 118.1(3) . . ?
C6AB C6BB C4BB 119.8(3) . . ?
C6B C5B C4AB 121.1(3) . . ?
C6B C5B H5BA 119.4 . . ?
C4AB C5B H5BA 119.4 . . ?
C8B C7B C6AB 119.6(3) . . ?
C8B C7B H7BA 120.2 . . ?
C6AB C7B H7BA 120.2 . . ?
C5B C6B C6AB 120.6(3) . . ?
C5B C6B H6BA 119.7 . . ?
C6AB C6B H6BA 119.7 . . ?
C7B C8B C9B 118.3(3) . . ?
C7B C8B H8BA 120.9 . . ?
C9B C8B H8BA 120.9 . . ?
H3OC O3' H3OD 98.2 . . ?
H3OA O3 H3OB 103.2 . . ?
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' O1' 2.410(3) . ?
Eu1' O2' 2.417(3) . ?
Eu1' N1C 2.585(3) . ?
Eu1' N10D 2.624(3) . ?
Eu1' N10C 2.630(3) . ?
Eu1' N1D 2.630(3) . ?
Eu1' Cl1' 2.6796(9) . ?
Eu1' Cl2' 2.7006(8) . ?
O1' H1OC 0.8455 . ?
O1' H1OD 0.8509 . ?
C9C N10C 1.322(5) . ?
C9C C8C 1.390(5) . ?
C9C H9CA 0.9300 . ?
O2' H2OC 0.8456 . ?
O2' H2OD 0.8454 . ?
N10D C9D 1.319(5) . ?
N10D C6BD 1.365(4) . ?
C8C C7C 1.375(6) . ?
C8C H8CA 0.9300 . ?
N10C C6BC 1.374(4) . ?
C7C C6AC 1.400(6) . ?
C7C H7CA 0.9300 . ?
C6AC C6BC 1.409(5) . ?
C6AC C6C 1.432(6) . ?
C6C C5C 1.344(6) . ?
C6C H6CA 0.9300 . ?
N1D C2D 1.331(5) . ?
N1D C4BD 1.363(5) . ?
C4C C3C 1.368(6) . ?
C4C C4AC 1.406(6) . ?
C4C H4CA 0.9300 . ?
C5D C6D 1.341(6) . ?
C5D C4AD 1.438(6) . ?
C5D H5DA 0.9300 . ?
C3C C2C 1.385(5) . ?
C3C H3CA 0.9300 . ?
C5C C4AC 1.425(5) . ?
C5C H5CA 0.9300 . ?
C2C N1C 1.340(5) . ?
C2C H2CA 0.9300 . ?
C6BC C4BC 1.442(5) . ?
N1C C4BC 1.362(5) . ?
C9D C8D 1.403(5) . ?
C9D H9DA 0.9300 . ?
C8D C7D 1.374(5) . ?
C8D H8DA 0.9300 . ?
C7D C6AD 1.399(6) . ?
C7D H7DA 0.9300 . ?
C4AC C4BC 1.420(5) . ?
C6AD C6BD 1.402(5) . ?
C6AD C6D 1.447(5) . ?
C4BD C4AD 1.416(5) . ?
C4BD C6BD 1.441(5) . ?
C6D H6DA 0.9300 . ?
C2D C3D 1.406(5) . ?
C2D H2DA 0.9300 . ?
C4D C3D 1.359(6) . ?
C4D C4AD 1.405(6) . ?
C4D H4DA 0.9300 . ?
C3D H3DA 0.9300 . ?
Eu1 O1 2.398(2) . ?
Eu1 O2 2.406(2) . ?
Eu1 N1B 2.580(3) . ?
Eu1 N10B 2.604(3) . ?
Eu1 N10A 2.606(3) . ?
Eu1 N1A 2.614(3) . ?
Eu1 Cl2 2.7002(8) . ?
Eu1 Cl1 2.7051(8) . ?
N10A C9A 1.327(5) . ?
N10A C6BA 1.361(4) . ?
O2 H2OB 0.8641 . ?
O2 H2OA 0.8454 . ?
C9A C8A 1.391(5) . ?
C9A H9AA 0.9300 . ?
N1A C2A 1.326(5) . ?
N1A C4BA 1.367(5) . ?
O1 H1OB 0.8456 . ?
O1 H1OA 0.8457 . ?
C8A C7A 1.368(5) . ?
C8A H8AA 0.9300 . ?
N10B C9B 1.317(4) . ?
N10B C6BB 1.366(4) . ?
C7A C6AA 1.409(6) . ?
C7A H7AA 0.9300 . ?
N1B C2B 1.329(5) . ?
N1B C4BB 1.360(4) . ?
C6AA C6BA 1.409(5) . ?
C6AA C6A 1.425(5) . ?
C6A C5A 1.355(6) . ?
C6A H6AA 0.9300 . ?
C5A C4AA 1.434(6) . ?
C5A H5AA 0.9300 . ?
C4AA C4A 1.413(6) . ?
C4AA C4BA 1.414(5) . ?
C4A C3A 1.351(6) . ?
C4A H4AA 0.9300 . ?
C2B C3B 1.402(5) . ?
C2B H2BA 0.9300 . ?
C3A C2A 1.407(5) . ?
C3A H3AA 0.9300 . ?
C2A H2AA 0.9300 . ?
C4BA C6BA 1.451(5) . ?
C9B C8B 1.406(5) . ?
C9B H9BA 0.9300 . ?
C3B C4B 1.366(5) . ?
C3B H3BA 0.9300 . ?
C4AB C4B 1.412(5) . ?
C4AB C5B 1.418(5) . ?
C4AB C4BB 1.420(5) . ?
C4B H4BA 0.9300 . ?
C4BB C6BB 1.433(5) . ?
C6AB C7B 1.394(5) . ?
C6AB C6BB 1.411(5) . ?
C6AB C6B 1.441(5) . ?
C5B C6B 1.347(5) . ?
C5B H5BA 0.9300 . ?
C7B C8B 1.369(5) . ?
C7B H7BA 0.9300 . ?
C6B H6BA 0.9300 . ?
C8B H8BA 0.9300 . ?
O3' H3OC 0.8459 . ?
O3' H3OD 0.8453 . ?
O3 H3OA 0.8458 . ?
O3 H3OB 0.8453 . ?
