#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/97/4319755.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_4319755
loop_
_publ_author_name
'Gilles Muller'
'Jean-Claude G. Bünzli'
'Kurt J. Schenk'
'Claude Piguet'
'Gérard Hopfgartner'
_publ_section_title
;
 Influence of Bulky N-Substituents on the Formation of Lanthanide Triple
 Helical Complexes with a Ligand Derived from Bis(benzimidazole)pyridine:
 Structural and Thermodynamic Evidence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2642
_journal_page_last               2651
_journal_paper_doi               10.1021/ic001289o
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C94.4 H109.7 Cl3 Eu N18.7 O12'
_chemical_formula_weight         1956.68
_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
_cell_angle_alpha                108.91(3)
_cell_angle_beta                 98.22(3)
_cell_angle_gamma                108.40(3)
_cell_formula_units_Z            2
_cell_length_a                   14.166(3)
_cell_length_b                   19.212(4)
_cell_length_c                   21.099(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4958(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17215
_diffrn_reflns_theta_max         24.03
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.780
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             2034
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0005(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.479
_refine_ls_goodness_of_fit_obs   1.581
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         9373
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.474
_refine_ls_restrained_S_obs      1.575
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_obs          0.0767
_refine_ls_shift/esd_max         1.686
_refine_ls_shift/esd_mean        0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2022
_refine_ls_wR_factor_obs         0.1947
_reflns_number_observed          7803
_reflns_number_total             9373
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001289o_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4958.3(17)
_cod_original_formula_sum        'C94.40 H109.70 Cl3 Eu N18.70 O12'
_cod_database_code               4319755
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Eu Eu 0.24967(4) 0.18377(3) 0.28287(2) 0.0329(2) Uani 1 d . .
N1A N 0.1149(7) 0.2351(5) 0.3268(4) 0.040(2) Uani 1 d . .
C1A C 0.0741(9) 0.2095(7) 0.3732(5) 0.046(3) Uani 1 d . .
C2A C -0.0272(9) 0.1909(9) 0.3733(6) 0.058(3) Uani 1 d . .
C3A C -0.0923(11) 0.2044(10) 0.3246(7) 0.074(4) Uani 1 d . .
C4A C -0.0479(10) 0.2371(9) 0.2793(6) 0.059(3) Uani 1 d . .
C5A C 0.0532(9) 0.2505(8) 0.2815(6) 0.050(3) Uani 1 d . .
C6A C 0.1580(8) 0.2062(7) 0.4239(5) 0.040(2) Uani 1 d . .
N2A N 0.2504(7) 0.2207(5) 0.4138(4) 0.037(2) Uani 1 d . .
C7A C 0.3132(9) 0.2256(7) 0.4729(5) 0.041(3) Uani 1 d . .
C8A C 0.4218(9) 0.2463(7) 0.4917(5) 0.048(3) Uani 1 d . .
C9A C 0.4635(11) 0.2450(9) 0.5551(6) 0.060(3) Uani 1 d . .
C10A C 0.3997(13) 0.2254(9) 0.5982(6) 0.071(4) Uani 1 d . .
C11A C 0.2936(13) 0.2068(9) 0.5810(6) 0.067(4) Uani 1 d . .
C12A C 0.2531(10) 0.2105(7) 0.5182(5) 0.048(3) Uani 1 d . .
N3A N 0.1550(8) 0.1984(6) 0.4854(4) 0.050(2) Uani 1 d . .
C14A C 0.1049(10) 0.2771(8) 0.2326(6) 0.052(3) Uani 1 d . .
N4A N 0.0847(9) 0.3253(8) 0.2030(5) 0.067(3) Uani 1 d . .
C15A C 0.1471(12) 0.3308(10) 0.1575(7) 0.070(4) Uani 1 d . .
C16A C 0.1552(15) 0.3707(12) 0.1121(9) 0.095(6) Uani 1 d . .
C17A C 0.2205(17) 0.3592(14) 0.0707(9) 0.110(7) Uani 1 d . .
C18A C 0.2765(12) 0.3104(10) 0.0736(7) 0.072(4) Uani 1 d . .
C19A C 0.2687(10) 0.2711(9) 0.1191(6) 0.055(3) Uani 1 d . .
C20A C 0.2030(10) 0.2839(8) 0.1635(6) 0.053(3) Uani 1 d . .
N5A N 0.1770(7) 0.2525(6) 0.2123(4) 0.040(2) Uani 1 d . .
C13A C 0.0660(10) 0.1777(7) 0.5160(6) 0.079(5) Uani 1 d D .
C23A C 0.0438(9) 0.2497(8) 0.5519(7) 0.117(8) Uani 1 d D .
C33A C 0.1346(13) 0.3191(10) 0.6061(11) 0.171(13) Uani 1 d D .
C43A C -0.0359(18) 0.2364(16) 0.5913(12) 0.252(22) Uani 1 d D .
C53A C 0.0021(42) 0.2328(63) 0.6599(28) 0.326(63) Uani 0.54(5) d PD .
C63A C 0.1120(29) 0.3910(19) 0.6418(27) 0.219(50) Uani 0.46(5) d PD .
C21A C 0.0286(12) 0.3791(8) 0.2206(8) 0.099(6) Uani 1 d D .
C31A C 0.1010(13) 0.4647(8) 0.2601(9) 0.138(9) Uani 1 d D .
C41A C 0.0530(22) 0.5244(11) 0.2611(16) 0.219(18) Uani 1 d D .
C51A C 0.1575(19) 0.4839(12) 0.3335(9) 0.186(15) Uani 1 d D .
C61A C 0.2095(33) 0.5716(15) 0.3783(16) 0.461(64) Uani 1 d D .
N1B N 0.1684(7) 0.0565(5) 0.3067(4) 0.035(2) Uani 1 d . .
C1B C 0.2290(8) 0.0477(6) 0.3574(5) 0.039(2) Uani 1 d . .
C2B C 0.1893(9) 0.0180(7) 0.4037(5) 0.047(3) Uani 1 d . .
C3B C 0.0840(10) -0.0034(8) 0.3976(6) 0.056(3) Uani 1 d . .
C4B C 0.0164(9) -0.0020(7) 0.3418(5) 0.050(3) Uani 1 d . .
C5B C 0.0664(8) 0.0301(6) 0.2975(5) 0.038(2) Uani 1 d . .
C6B C 0.3407(8) 0.0799(7) 0.3610(5) 0.040(2) Uani 1 d . .
N2B N 0.3777(7) 0.1373(6) 0.3399(4) 0.041(2) Uani 1 d . .
C7B C 0.4844(9) 0.1594(7) 0.3573(5) 0.044(3) Uani 1 d . .
C8B C 0.5641(9) 0.2219(8) 0.3535(6) 0.053(3) Uani 1 d . .
C9B C 0.6675(10) 0.2320(10) 0.3820(6) 0.067(4) Uani 1 d . .
C10B C 0.6870(10) 0.1790(10) 0.4110(7) 0.067(4) Uani 1 d . .
C11B C 0.6099(11) 0.1204(10) 0.4175(6) 0.063(4) Uani 1 d . .
C12B C 0.5077(9) 0.1106(8) 0.3909(5) 0.049(3) Uani 1 d . .
N3B N 0.4145(8) 0.0601(6) 0.3912(4) 0.048(2) Uani 1 d . .
C14B C 0.0116(8) 0.0363(6) 0.2356(4) 0.038(2) Uani 1 d . .
N4B N -0.0884(7) -0.0135(6) 0.1950(4) 0.046(2) Uani 1 d . .
C15B C -0.0966(9) 0.0045(8) 0.1358(5) 0.049(3) Uani 1 d . .
C16B C -0.1801(11) -0.0309(9) 0.0741(6) 0.065(4) Uani 1 d . .
C17B C -0.1625(11) -0.0008(9) 0.0243(6) 0.066(4) Uani 1 d . .
C18B C -0.0715(13) 0.0584(10) 0.0317(6) 0.069(4) Uani 1 d . .
C19B C 0.0135(10) 0.0923(8) 0.0913(5) 0.055(3) Uani 1 d . .
C20B C -0.0045(9) 0.0646(7) 0.1444(5) 0.047(3) Uani 1 d . .
N5B N 0.0636(7) 0.0831(5) 0.2081(4) 0.042(2) Uani 1 d . .
C13B C 0.4031(9) -0.0059(5) 0.4134(5) 0.055(3) Uani 1 d D .
C23B C 0.3638(12) -0.0873(6) 0.3560(5) 0.110(7) Uani 1 d D .
C33B C 0.3536(22) -0.1536(6) 0.3812(9) 0.162(12) Uani 1 d DU .
C43B C 0.4170(20) -0.0935(10) 0.2991(9) 0.171(13) Uani 1 d D .
C53B C 0.3647(30) -0.1693(15) 0.2352(9) 0.988(152) Uani 0.73(5) d PD .
C63B C 0.2623(33) -0.2299(13) 0.3381(23) 0.216(65) Uani 0.27(5) d PDU .
C21B C -0.1703(9) -0.0735(5) 0.2070(5) 0.056(3) Uani 1 d D .
C31B C -0.1564(10) -0.1506(6) 0.1949(5) 0.085(5) Uani 1 d D .
C41B C -0.1599(16) -0.1962(9) 0.1211(6) 0.117(7) Uani 1 d D .
C51B C -0.2217(15) -0.2032(10) 0.2246(13) 0.151(11) Uani 1 d D .
C61B C -0.3309(18) -0.2084(29) 0.2153(27) 0.170(40) Uani 0.41(5) d PD .
C71B C -0.1360(33) -0.2693(15) 0.1106(12) 0.161(22) Uani 0.59(5) d PD .
N1C N 0.4024(7) 0.2369(5) 0.2371(4) 0.040(2) Uani 1 d . .
C1C C 0.4238(10) 0.1857(8) 0.1855(6) 0.052(3) Uani 1 d . .
C2C C 0.4940(14) 0.2131(10) 0.1508(8) 0.080(5) Uani 1 d . .
C3C C 0.5508(15) 0.2935(10) 0.1728(9) 0.091(5) Uani 1 d . .
C4C C 0.5337(13) 0.3468(9) 0.2295(8) 0.078(4) Uani 1 d . .
C5C C 0.4576(9) 0.3163(7) 0.2596(6) 0.049(3) Uani 1 d . .
C6C C 0.3615(9) 0.1016(7) 0.1651(5) 0.044(3) Uani 1 d . .
N2C N 0.2744(7) 0.0778(5) 0.1814(4) 0.044(2) Uani 1 d . .
C7C C 0.2328(10) -0.0068(7) 0.1519(5) 0.049(3) Uani 1 d . .
C8C C 0.1424(12) -0.0646(8) 0.1498(6) 0.061(3) Uani 1 d . .
C9C C 0.1210(13) -0.1438(9) 0.1153(7) 0.078(4) Uani 1 d . .
C10C C 0.1937(17) -0.1662(10) 0.0813(8) 0.094(5) Uani 1 d . .
C11C C 0.2839(16) -0.1121(10) 0.0822(8) 0.086(5) Uani 1 d . .
C12C C 0.3010(11) -0.0314(8) 0.1183(6) 0.057(3) Uani 1 d . .
N3C N 0.3822(10) 0.0375(7) 0.1263(5) 0.066(3) Uani 1 d . .
C14C C 0.4309(8) 0.3662(7) 0.3167(5) 0.045(3) Uani 1 d . .
N4C N 0.4740(8) 0.4491(6) 0.3482(4) 0.051(2) Uani 1 d . .
C15C C 0.4257(10) 0.4691(7) 0.4012(5) 0.051(3) Uani 1 d . .
C16C C 0.4439(11) 0.5456(7) 0.4501(6) 0.063(3) Uani 1 d . .
C17C C 0.3809(13) 0.5463(8) 0.4959(6) 0.068(4) Uani 1 d . .
C18C C 0.3096(12) 0.4754(8) 0.4940(6) 0.061(3) Uani 1 d . .
C19C C 0.2944(10) 0.4015(7) 0.4466(5) 0.051(3) Uani 1 d . .
C20C C 0.3550(9) 0.3986(7) 0.3987(5) 0.046(3) Uani 1 d . .
N5C N 0.3600(7) 0.3340(5) 0.3454(4) 0.043(2) Uani 1 d . .
C13C C 0.4780(11) 0.0402(9) 0.1013(7) 0.114(8) Uani 1 d D .
C23C C 0.5738(10) 0.0711(8) 0.1599(8) 0.136(9) Uani 1 d D .
C33C C 0.5679(14) 0.0240(13) 0.2050(11) 0.149(9) Uani 1 d DU .
C43C C 0.6704(11) 0.0740(11) 0.1375(14) 0.222(18) Uani 1 d D .
C53C C 0.7186(18) 0.1425(16) 0.1179(14) 0.100(13) Uani 0.54(4) d PD .
C63C C 0.6702(21) 0.0281(32) 0.2404(22) 0.204(38) Uani 0.46(4) d PDU .
C21C C 0.5515(9) 0.5079(8) 0.3320(6) 0.070(4) Uani 1 d D .
C31C C 0.5075(8) 0.5208(8) 0.2692(5) 0.087(5) Uani 1 d D .
C41C C 0.5876(14) 0.5744(10) 0.2477(9) 0.140(10) Uani 1 d D .
C51C C 0.4180(13) 0.5465(13) 0.2756(9) 0.119(8) Uani 1 d D .
C61C C 0.3927(19) 0.5823(18) 0.2254(15) 0.092(13) Uani 0.53(4) d PD .
C71C C 0.6581(24) 0.5386(21) 0.2160(22) 0.139(23) Uani 0.47(4) d PD .
Cl1 Cl 0.7932(4) 0.3996(5) 0.3113(4) 0.123(2) Uani 1 d . .
O11 O 0.7239(9) 0.4022(8) 0.3553(6) 0.101(4) Uani 1 d . .
O12 O 0.7744(11) 0.4394(12) 0.2655(10) 0.152(7) Uani 1 d . .
O13 O 0.8948(13) 0.4427(16) 0.3561(11) 0.202(10) Uani 1 d . .
O14 O 0.7694(17) 0.3137(13) 0.2698(10) 0.171(8) Uani 1 d . .
O21 O -0.1471(8) -0.0317(7) 0.4362(6) 0.083(3) Uani 1 d . .
O22 O -0.1967(10) 0.0429(9) 0.3797(7) 0.113(5) Uani 1 d . .
O23 O -0.2969(12) -0.0098(11) 0.4477(8) 0.134(6) Uani 1 d . .
Cl2A Cl -0.2220(8) -0.0033(9) 0.4155(8) 0.078(5) Uani 0.70(3) d P 2
O24A O -0.2988(18) -0.0771(15) 0.3484(9) 0.130(9) Uani 0.70(3) d P 2
Cl2B Cl -0.2342(31) -0.0094(26) 0.4116(17) 0.110(16) Uani 0.30(3) d P 3
O24B O -0.1848(28) 0.0798(24) 0.4859(17) 0.093(15) Uani 0.30(3) d P 3
Cl3 Cl 0.4776(4) 0.1951(3) -0.0278(3) 0.103(2) Uani 1 d D 3
O31A O 0.5126(21) 0.1411(15) -0.0119(11) 0.151(11) Uani 0.82(2) d PD 4
O32A O 0.3936(13) 0.1933(19) 0.0046(10) 0.336(31) Uani 0.82(2) d PD 4
O33A O 0.4276(23) 0.1656(13) -0.1004(9) 0.209(16) Uani 0.82(2) d PD 4
O34A O 0.5531(27) 0.2740(14) 0.0056(18) 0.378(37) Uani 0.82(2) d PD 4
O31B O 0.5698(27) 0.1881(34) 0.0037(29) 0.106(41) Uani 0.18(2) d PD 5
O32B O 0.3872(9) 0.1275(16) -0.0336(20) 0.861(37) Uani 0.18(2) d PD 5
O33B O 0.4811(53) 0.1948(39) -0.0963(15) 0.266(127) Uani 0.18(2) d PD 5
O34B O 0.4725(31) 0.2661(17) 0.0181(16) 0.060(19) Uani 0.18(2) d PD 5
N510 N -0.1101(28) 0.3792(23) 0.0509(20) 0.200(14) Uiso 0.71(3) d PD 5
C511 C -0.1635(30) 0.3363(24) 0.0704(25) 0.200(14) Uiso 0.71(3) d PD 5
C512 C -0.2162(36) 0.2707(27) 0.0929(25) 0.200(14) Uiso 0.71(3) d PD 5
N520 N 1.0455(16) 0.3726(16) 0.4554(12) 0.109(7) Uiso 0.61(3) d PD 5
C521 C 0.9827(19) 0.3921(19) 0.4753(15) 0.109(7) Uiso 0.61(3) d PD 5
C522 C 0.9007(22) 0.4141(21) 0.5044(16) 0.109(7) Uiso 0.61(3) d PD 5
N530 N 0.2605(60) -0.4376(87) 0.0422(63) 1.143(130) Uiso 1.14(10) d PD 5
C531 C 0.2522(102) -0.3939(92) 0.0915(58) 1.143(130) Uiso 1.14(10) d PD 5
C532 C 0.2584(181) -0.3330(113) 0.1601(75) 1.143(130) Uiso 1.14(10) d PD 5
N540 N 0.4708(32) 0.4557(74) -0.0056(71) 0.815(58) Uiso 1 d D 5
C541 C 0.5467(41) 0.4630(52) 0.0291(54) 0.815(58) Uiso 1 d D 5
C542 C 0.6427(93) 0.4613(102) 0.0689(76) 0.815(58) Uiso 1 d D 5
N550 N 0.0876(46) 0.4074(82) -0.1231(55) 0.718(102) Uiso 0.74(7) d PD 5
C551 C 0.0656(59) 0.4330(60) -0.0726(57) 0.718(102) Uiso 0.74(7) d PD 5
C552 C 0.0350(207) 0.4722(141) -0.0093(93) 0.718(102) Uiso 0.74(7) d PD 5
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'
Eu Eu -0.1578 3.6682 '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'
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
N1C Eu N1A 135.0(3) . . ?
N1C Eu N5C 64.2(3) . . ?
N1A Eu N5C 79.5(3) . . ?
N1C Eu N2B 80.5(3) . . ?
N1A Eu N2B 131.3(3) . . ?
N5C Eu N2B 96.3(3) . . ?
N1C Eu N2C 64.8(3) . . ?
N1A Eu N2C 143.5(3) . . ?
N5C Eu N2C 129.0(3) . . ?
N2B Eu N2C 74.2(3) . . ?
N1C Eu N5A 79.4(3) . . ?
N1A Eu N5A 65.0(3) . . ?
N5C Eu N5A 73.6(3) . . ?
N2B Eu N5A 159.9(3) . . ?
N2C Eu N5A 98.4(3) . . ?
N1C Eu N1B 135.0(3) . . ?
N1A Eu N1B 90.0(3) . . ?
N5C Eu N1B 142.0(2) . . ?
N2B Eu N1B 63.9(3) . . ?
N2C Eu N1B 78.9(3) . . ?
N5A Eu N1B 134.0(3) . . ?
N1C Eu N5B 126.4(3) . . ?
N1A Eu N5B 69.7(3) . . ?
N5C Eu N5B 141.9(3) . . ?
N2B Eu N5B 120.7(3) . . ?
N2C Eu N5B 74.5(3) . . ?
N5A Eu N5B 73.4(3) . . ?
N1B Eu N5B 61.5(3) . . ?
N1C Eu N2A 126.3(3) . . ?
N1A Eu N2A 60.3(2) . . ?
N5C Eu N2A 74.1(3) . . ?
N2B Eu N2A 71.8(3) . . ?
N2C Eu N2A 140.8(3) . . ?
N5A Eu N2A 120.0(3) . . ?
N1B Eu N2A 69.0(3) . . ?
N5B Eu N2A 107.2(3) . . ?
C1A N1A C5A 117.7(10) . . ?
C1A N1A Eu 117.2(7) . . ?
C5A N1A Eu 117.1(7) . . ?
N1A C1A C2A 124.0(10) . . ?
N1A C1A C6A 109.3(10) . . ?
C2A C1A C6A 126.7(10) . . ?
C1A C2A C3A 118.0(11) . . ?
C4A C3A C2A 118.1(13) . . ?
C5A C4A C3A 119.2(11) . . ?
N1A C5A C4A 122.7(11) . . ?
N1A C5A C14A 113.3(10) . . ?
C4A C5A C14A 123.9(10) . . ?
N2A C6A N3A 112.4(9) . . ?
N2A C6A C1A 119.1(8) . . ?
N3A C6A C1A 128.0(10) . . ?
C6A N2A C7A 105.9(8) . . ?
C6A N2A Eu 113.8(6) . . ?
C7A N2A Eu 135.8(7) . . ?
N2A C7A C12A 109.0(11) . . ?
N2A C7A C8A 129.5(9) . . ?
C12A C7A C8A 121.5(9) . . ?
C9A C8A C7A 116.2(11) . . ?
C8A C9A C10A 120.9(13) . . ?
C11A C10A C9A 123.4(11) . . ?
C10A C11A C12A 115.1(12) . . ?
N3A C12A C11A 132.0(11) . . ?
N3A C12A C7A 105.4(9) . . ?
C11A C12A C7A 122.6(12) . . ?
C6A N3A C12A 107.3(9) . . ?
C6A N3A C13A 130.5(10) . . ?
C12A N3A C13A 122.1(8) . . ?
N5A C14A N4A 113.0(10) . . ?
N5A C14A C5A 120.7(10) . . ?
N4A C14A C5A 126.3(11) . . ?
C14A N4A C15A 106.8(10) . . ?
C14A N4A C21A 131.3(11) . . ?
C15A N4A C21A 120.8(11) . . ?
N4A C15A C20A 105.3(10) . . ?
N4A C15A C16A 131.0(12) . . ?
C20A C15A C16A 123.6(12) . . ?
C17A C16A C15A 115.9(12) . . ?
C16A C17A C18A 122.4(13) . . ?
C19A C18A C17A 121.5(12) . . ?
C18A C19A C20A 116.7(11) . . ?
N5A C20A C15A 109.4(10) . . ?
N5A C20A C19A 130.7(11) . . ?
C15A C20A C19A 119.8(10) . . ?
C14A N5A C20A 105.5(9) . . ?
C14A N5A Eu 116.1(6) . . ?
C20A N5A Eu 137.4(7) . . ?
N3A C13A C23A 111.4(9) . . ?
C13A C23A C33A 115.0(6) . . ?
C13A C23A C43A 114.9(6) . . ?
C33A C23A C43A 102.7(16) . . ?
C23A C33A C63A 114.7(6) . . ?
C53A C43A C23A 114.6(6) . . ?
N4A C21A C31A 112.0(12) . . ?
C21A C31A C41A 114.8(6) . . ?
C21A C31A C51A 114.5(6) . . ?
C41A C31A C51A 108.8(18) . . ?
C61A C51A C31A 114.4(6) . . ?
C5B N1B C1B 119.3(9) . . ?
C5B N1B Eu 115.9(6) . . ?
C1B N1B Eu 116.1(7) . . ?
N1B C1B C2B 122.1(11) . . ?
N1B C1B C6B 113.0(9) . . ?
C2B C1B C6B 124.7(9) . . ?
C1B C2B C3B 118.3(10) . . ?
C2B C3B C4B 121.5(10) . . ?
C3B C4B C5B 114.9(11) . . ?
N1B C5B C4B 123.5(9) . . ?
N1B C5B C14B 112.1(9) . . ?
C4B C5B C14B 124.4(10) . . ?
N2B C6B N3B 113.8(10) . . ?
N2B C6B C1B 120.3(8) . . ?
N3B C6B C1B 125.6(9) . . ?
C6B N2B C7B 105.9(8) . . ?
C6B N2B Eu 118.1(7) . . ?
C7B N2B Eu 135.9(7) . . ?
N2B C7B C8B 131.5(10) . . ?
N2B C7B C12B 107.7(10) . . ?
C8B C7B C12B 120.4(10) . . ?
C7B C8B C9B 117.0(12) . . ?
C10B C9B C8B 120.7(13) . . ?
C11B C10B C9B 122.4(12) . . ?
C10B C11B C12B 117.6(12) . . ?
N3B C12B C11B 132.0(11) . . ?
N3B C12B C7B 106.2(9) . . ?
C11B C12B C7B 121.8(12) . . ?
C6B N3B C12B 106.3(9) . . ?
C6B N3B C13B 129.8(10) . . ?
C12B N3B C13B 123.6(9) . . ?
N5B C14B N4B 113.8(8) . . ?
N5B C14B C5B 119.6(9) . . ?
N4B C14B C5B 125.6(9) . . ?
C14B N4B C15B 104.0(9) . . ?
C14B N4B C21B 130.6(8) . . ?
C15B N4B C21B 125.4(9) . . ?
C20B C15B N4B 108.2(9) . . ?
C20B C15B C16B 122.2(11) . . ?
N4B C15B C16B 129.6(12) . . ?
C17B C16B C15B 115.1(14) . . ?
C18B C17B C16B 123.4(11) . . ?
C17B C18B C19B 122.4(12) . . ?
C20B C19B C18B 115.0(13) . . ?
C15B C20B N5B 108.4(9) . . ?
C15B C20B C19B 121.6(10) . . ?
N5B C20B C19B 129.6(12) . . ?
C14B N5B C20B 105.5(9) . . ?
C14B N5B Eu 116.4(6) . . ?
C20B N5B Eu 138.0(8) . . ?
N3B C13B C23B 115.8(8) . . ?
C43B C23B C13B 115.0(5) . . ?
C43B C23B C33B 112.2(17) . . ?
C13B C23B C33B 114.1(5) . . ?
C63B C33B C23B 114.6(6) . . ?
C23B C43B C53B 115.1(6) . . ?
N4B C21B C31B 114.6(9) . . ?
C21B C31B C51B 114.9(5) . . ?
C21B C31B C41B 114.6(5) . . ?
C51B C31B C41B 112.1(14) . . ?
C71B C41B C31B 114.4(6) . . ?
C61B C51B C31B 115.1(6) . . ?
C5C N1C C1C 119.2(10) . . ?
C5C N1C Eu 121.0(7) . . ?
C1C N1C Eu 119.6(8) . . ?
N1C C1C C2C 121.3(12) . . ?
N1C C1C C6C 115.4(10) . . ?
C2C C1C C6C 123.0(11) . . ?
C3C C2C C1C 120.2(13) . . ?
C2C C3C C4C 118.5(13) . . ?
C5C C4C C3C 118.8(14) . . ?
N1C C5C C4C 121.7(11) . . ?
N1C C5C C14C 115.0(10) . . ?
C4C C5C C14C 123.4(12) . . ?
N2C C6C N3C 111.4(11) . . ?
N2C C6C C1C 121.8(10) . . ?
N3C C6C C1C 126.7(11) . . ?
C6C N2C C7C 107.0(9) . . ?
C6C N2C Eu 115.6(7) . . ?
C7C N2C Eu 134.0(7) . . ?
C12C C7C C8C 118.6(11) . . ?
C12C C7C N2C 107.9(11) . . ?
C8C C7C N2C 133.5(10) . . ?
C9C C8C C7C 120.7(13) . . ?
C8C C9C C10C 118.7(15) . . ?
C11C C10C C9C 123.0(15) . . ?
C10C C11C C12C 115.4(14) . . ?
C7C C12C N3C 106.8(10) . . ?
C7C C12C C11C 123.6(14) . . ?
N3C C12C C11C 129.6(13) . . ?
C6C N3C C12C 106.8(10) . . ?
C6C N3C C13C 127.4(12) . . ?
C12C N3C C13C 125.6(10) . . ?
N5C C14C N4C 112.4(9) . . ?
N5C C14C C5C 121.1(10) . . ?
N4C C14C C5C 126.5(10) . . ?
C14C N4C C15C 105.3(9) . . ?
C14C N4C C21C 130.5(9) . . ?
C15C N4C C21C 124.2(10) . . ?
C20C C15C N4C 107.5(10) . . ?
C20C C15C C16C 124.2(11) . . ?
N4C C15C C16C 128.3(12) . . ?
C17C C16C C15C 114.8(12) . . ?
C18C C17C C16C 121.4(12) . . ?
C19C C18C C17C 122.7(12) . . ?
C18C C19C C20C 117.4(12) . . ?
C15C C20C N5C 109.0(10) . . ?
C15C C20C C19C 119.4(11) . . ?
N5C C20C C19C 131.6(11) . . ?
C14C N5C C20C 105.8(9) . . ?
C14C N5C Eu 117.5(7) . . ?
C20C N5C Eu 135.7(7) . . ?
C23C C13C N3C 112.9(10) . . ?
C43C C23C C13C 114.8(6) . . ?
C43C C23C C33C 104.6(14) . . ?
C13C C23C C33C 114.5(6) . . ?
C63C C33C C23C 114.7(6) . . ?
C53C C43C C23C 115.3(6) . . ?
N4C C21C C31C 113.1(9) . . ?
C41C C31C C51C 111.6(12) . . ?
C41C C31C C21C 113.7(5) . . ?
C51C C31C C21C 113.4(5) . . ?
C71C C41C C31C 114.8(6) . . ?
C61C C51C C31C 114.4(6) . . ?
O13 Cl1 O11 106.6(11) . . ?
O13 Cl1 O12 109.2(11) . . ?
O11 Cl1 O12 108.6(10) . . ?
O13 Cl1 O14 114.5(14) . . ?
O11 Cl1 O14 107.2(9) . . ?
O12 Cl1 O14 110.5(12) . . ?
Cl2B O23 O24B 68.4(24) . . ?
O23 Cl2A O22 126.6(14) . . ?
O23 Cl2A O21 115.1(11) . . ?
O22 Cl2A O21 116.2(10) . . ?
O23 Cl2A O24A 90.1(14) . . ?
O22 Cl2A O24A 92.6(13) . . ?
O21 Cl2A O24A 102.4(14) . . ?
O23 Cl2B O22 129.1(31) . . ?
O23 Cl2B O21 114.4(23) . . ?
O22 Cl2B O21 107.3(24) . . ?
O23 Cl2B O24B 70.1(22) . . ?
O22 Cl2B O24B 82.0(27) . . ?
O21 Cl2B O24B 90.7(24) . . ?
Cl2B O24B O23 41.5(14) . . ?
N510 C511 C512 166.7(31) . . ?
N520 C521 C522 176.1(34) . . ?
N530 C531 C532 171.5(100) . . ?
C541 N540 N540 85.3(69) . 2_665 ?
C541 N540 C541 123.4(71) . 2_665 ?
N540 N540 C541 38.1(37) 2_665 2_665 ?
N540 C541 C542 172.6(65) . . ?
N540 C541 N540 56.6(71) . 2_665 ?
C542 C541 N540 129.4(88) . 2_665 ?
N550 C551 C552 174.3(86) . . ?
C551 C552 C552 135.8(100) . 2_565 ?
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 N1C 2.550(9) . ?
Eu N1A 2.565(8) . ?
Eu N5C 2.570(9) . ?
Eu N2B 2.575(8) . ?
Eu N2C 2.586(8) . ?
Eu N5A 2.592(8) . ?
Eu N1B 2.596(8) . ?
Eu N5B 2.606(9) . ?
Eu N2A 2.617(7) . ?
N1A C1A 1.353(13) . ?
N1A C5A 1.366(13) . ?
C1A C2A 1.37(2) . ?
C1A C6A 1.513(15) . ?
C2A C3A 1.42(2) . ?
C3A C4A 1.42(2) . ?
C4A C5A 1.36(2) . ?
C5A C14A 1.48(2) . ?
C6A N2A 1.313(13) . ?
C6A N3A 1.359(12) . ?
N2A C7A 1.382(12) . ?
C7A C12A 1.41(2) . ?
C7A C8A 1.42(2) . ?
C8A C9A 1.392(14) . ?
C9A C10A 1.42(2) . ?
C10A C11A 1.39(2) . ?
C11A C12A 1.399(15) . ?
C12A N3A 1.37(2) . ?
N3A C13A 1.500(15) . ?
C14A N5A 1.323(15) . ?
C14A N4A 1.349(15) . ?
N4A C15A 1.40(2) . ?
N4A C21A 1.48(2) . ?
C15A C20A 1.40(2) . ?
C15A C16A 1.40(2) . ?
C16A C17A 1.38(2) . ?
C17A C18A 1.42(2) . ?
C18A C19A 1.40(2) . ?
C19A C20A 1.43(2) . ?
C20A N5A 1.389(14) . ?
C13A C23A 1.499(5) . ?
C23A C33A 1.501(5) . ?
C23A C43A 1.502(5) . ?
C33A C63A 1.501(5) . ?
C43A C53A 1.502(5) . ?
C21A C31A 1.500(5) . ?
C31A C41A 1.503(5) . ?
C31A C51A 1.504(5) . ?
C51A C61A 1.502(5) . ?
N1B C5B 1.333(13) . ?
N1B C1B 1.363(12) . ?
C1B C2B 1.384(15) . ?
C1B C6B 1.49(2) . ?
C2B C3B 1.39(2) . ?
C3B C4B 1.421(15) . ?
C4B C5B 1.429(14) . ?
C5B C14B 1.480(13) . ?
C6B N2B 1.308(14) . ?
C6B N3B 1.364(13) . ?
N2B C7B 1.391(14) . ?
C7B C8B 1.40(2) . ?
C7B C12B 1.432(15) . ?
C8B C9B 1.43(2) . ?
C9B C10B 1.42(2) . ?
C10B C11B 1.36(2) . ?
C11B C12B 1.40(2) . ?
C12B N3B 1.372(15) . ?
N3B C13B 1.459(13) . ?
C14B N5B 1.316(13) . ?
C14B N4B 1.387(14) . ?
N4B C15B 1.398(13) . ?
N4B C21B 1.474(14) . ?
C15B C20B 1.38(2) . ?
C15B C16B 1.43(2) . ?
C16B C17B 1.37(2) . ?
C17B C18B 1.37(2) . ?
C18B C19B 1.41(2) . ?
C19B C20B 1.41(2) . ?
C20B N5B 1.403(12) . ?
C13B C23B 1.500(5) . ?
C23B C43B 1.498(5) . ?
C23B C33B 1.506(5) . ?
C33B C63B 1.500(5) . ?
C43B C53B 1.500(5) . ?
C21B C31B 1.501(5) . ?
C31B C51B 1.502(5) . ?
C31B C41B 1.504(5) . ?
C41B C71B 1.502(5) . ?
C51B C61B 1.498(5) . ?
N1C C5C 1.354(15) . ?
N1C C1C 1.353(14) . ?
C1C C2C 1.39(2) . ?
C1C C6C 1.46(2) . ?
C2C C3C 1.38(2) . ?
C3C C4C 1.41(2) . ?
C4C C5C 1.40(2) . ?
C5C C14C 1.46(2) . ?
C6C N2C 1.310(14) . ?
C6C N3C 1.383(14) . ?
N2C C7C 1.419(14) . ?
C7C C12C 1.39(2) . ?
C7C C8C 1.39(2) . ?
C8C C9C 1.37(2) . ?
C9C C10C 1.43(2) . ?
C10C C11C 1.36(2) . ?
C11C C12C 1.41(2) . ?
C12C N3C 1.39(2) . ?
N3C C13C 1.52(2) . ?
C14C N5C 1.336(14) . ?
C14C N4C 1.390(15) . ?
N4C C15C 1.405(15) . ?
N4C C21C 1.476(15) . ?
C15C C20C 1.39(2) . ?
C15C C16C 1.41(2) . ?
C16C C17C 1.40(2) . ?
C17C C18C 1.40(2) . ?
C18C C19C 1.37(2) . ?
C19C C20C 1.41(2) . ?
C20C N5C 1.408(14) . ?
C13C C23C 1.502(5) . ?
C23C C43C 1.501(5) . ?
C23C C33C 1.504(5) . ?
C33C C63C 1.499(5) . ?
C43C C53C 1.496(5) . ?
C21C C31C 1.510(5) . ?
C31C C41C 1.505(5) . ?
C31C C51C 1.508(5) . ?
C41C C71C 1.498(5) . ?
C51C C61C 1.498(5) . ?
Cl1 O13 1.41(2) . ?
Cl1 O11 1.445(13) . ?
Cl1 O12 1.457(13) . ?
Cl1 O14 1.49(2) . ?
O21 Cl2A 1.41(2) . ?
O21 Cl2B 1.51(4) . ?
O22 Cl2A 1.34(2) . ?
O22 Cl2B 1.40(4) . ?
O23 Cl2B 1.25(3) . ?
O23 Cl2A 1.33(2) . ?
O23 O24B 1.77(4) . ?
Cl2A O24A 1.58(3) . ?
Cl2B O24B 1.75(5) . ?
N510 C511 1.156(5) . ?
C511 C512 1.506(5) . ?
N520 C521 1.150(4) . ?
C521 C522 1.500(4) . ?
N530 C531 1.15(2) . ?
C531 C532 1.508(10) . ?
N540 C541 1.152(6) . ?
N540 N540 1.56(21) 2_665 ?
N540 C541 1.86(16) 2_665 ?
C541 C542 1.507(7) . ?
C541 N540 1.86(16) 2_665 ?
N550 C551 1.153(6) . ?
C551 C552 1.501(7) . ?
C552 C552 1.67(32) 2_565 ?
