#------------------------------------------------------------------------------
#$Date: 2018-10-18 05:37:12 +0300 (Thu, 18 Oct 2018) $
#$Revision: 211523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/12/2021263.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_2021263
loop_
_publ_author_name
'Qin, Tao'
'Feng, Zhe'
'Yang, Jie'
'Shen, Xuan'
'Zhu, Dunru'
_publ_section_title
;
 Unprecedented three-dimensional hydrogen-bonded hex topological chiral
 lanthanide--organic frameworks built from an achiral ligand
;
_journal_coeditor_code           LF3080
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961801313X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Eu (C12 H7 N2 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C36 H25 Eu N6 O14'
_chemical_formula_sum            'C36 H25 Eu N6 O14'
_chemical_formula_weight         917.58
_chemical_name_systematic
Poly[diaquatris[μ₂-3-nitro-4-(pyridin-4-yl)benzoato-κ²O:O']europium(III)]
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.1172(10)
_cell_length_b                   15.1172(10)
_cell_length_c                   28.034(4)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.9871
_cell_measurement_theta_min      2.6780
_cell_volume                     5548.3(9)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            41150
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.8083
_exptl_absorpt_correction_T_min  0.7417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rodlike
_exptl_crystal_F_000             2748
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.489
_refine_ls_abs_structure_details
;
Flack (1983), 3261 Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.008(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+1.6277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                6247
_reflns_number_total             6971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3080sup1.cif
_cod_data_source_block           1502111
_cod_database_code               2021263
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu1 0.932658(6) -0.024569(7) -0.119546(7) 0.03134(2) Uani d D 1 1 . .
O O1W 0.76673(12) -0.08428(13) -0.15811(8) 0.0829(7) Uani d DU 1 1 . .
H H1WA 0.7669(6) -0.0309(3) -0.1686(4) 0.100 Uiso d D 1 1 . .
H H1WB 0.7226(4) -0.1108(7) -0.1357(2) 0.100 Uiso d D 1 1 . .
O O1 1.16382(17) 0.3560(2) -0.20627(8) 0.1029(11) Uani d U 1 1 . .
O O2W 0.82400(15) 0.04452(17) -0.08281(8) 0.0942(9) Uani d D 1 1 . .
H H2WA 0.8412(6) 0.0561(7) -0.05352(15) 0.113 Uiso d D 1 1 . .
H H2WB 0.7614(3) 0.0034(6) -0.0873(4) 0.113 Uiso d D 1 1 . .
O O2 1.32331(17) 0.45243(19) -0.21108(8) 0.0974(10) Uani d . 1 1 . .
O O3 1.02274(13) 0.12206(11) -0.07384(6) 0.0553(6) Uani d . 1 1 . .
O O4 1.10653(11) 0.16071(12) -0.00594(6) 0.0532(5) Uani d . 1 1 . .
O O5 1.2877(4) -0.2515(4) -0.1196(3) 0.0687(18) Uani d PU 0.280(2) 1 A 1
O O6 1.3190(4) -0.1000(4) -0.1343(2) 0.0526(18) Uani d PU 0.280(2) 1 A 1
O O5A 1.3214(2) -0.1765(3) -0.14493(13) 0.1102(12) Uani d PU 0.720(2) 1 A 2
O O6A 1.3121(3) -0.0524(4) -0.15502(18) 0.1757(19) Uani d PU 0.720(2) 1 A 2
O O7 1.02527(11) -0.06951(12) -0.06835(6) 0.0519(5) Uani d . 1 1 B .
O O8 1.04109(11) -0.05522(11) 0.01056(7) 0.0538(5) Uani d . 1 1 B .
O O9 0.81170(11) -0.16239(11) -0.06869(5) 0.0498(5) Uani d . 1 1 . .
O O10 0.84145(11) -0.07061(10) -0.00242(6) 0.0453(5) Uani d . 1 1 . .
O O11 0.6407(2) -0.53055(19) -0.05160(13) 0.1364(14) Uani d . 1 1 . .
O O12 0.5476(2) -0.60708(17) 0.00504(14) 0.1423(13) Uani d U 1 1 . .
N N1 1.59008(18) 0.74456(18) -0.14855(11) 0.0798(10) Uani d . 1 1 . .
N N2 1.24684(16) 0.39844(16) -0.18877(7) 0.0579(8) Uani d . 1 1 . .
N N4 1.2792(6) -0.1884(6) -0.1115(4) 0.0744(14) Uani d PU 0.280(2) 1 A 1
N N4A 1.2896(3) -0.1370(4) -0.1328(2) 0.124(2) Uani d P 0.720(2) 1 A 2
N N5 0.3495(2) -0.6658(2) 0.13255(13) 0.1047(13) Uani d . 1 1 . .
N N6 0.60364(19) -0.53100(17) -0.01517(11) 0.0816(10) Uani d . 1 1 . .
C C1 1.6026(2) 0.6677(2) -0.13413(12) 0.0750(12) Uani d . 1 1 . .
H H1A 1.6691 0.6802 -0.1310 0.090 Uiso calc R 1 1 . .
C C2 1.52522(18) 0.5722(2) -0.12358(13) 0.0694(10) Uani d . 1 1 . .
H H2A 1.5390 0.5219 -0.1133 0.083 Uiso calc R 1 1 . .
C C3 1.42517(18) 0.55139(18) -0.12855(10) 0.0593(9) Uani d . 1 1 . .
C C4 1.4097(2) 0.6291(2) -0.14358(13) 0.0738(11) Uani d . 1 1 . .
H H4A 1.3441 0.6185 -0.1477 0.089 Uiso calc R 1 1 . .
C C5 1.4943(2) 0.7235(2) -0.15241(15) 0.0921(14) Uani d . 1 1 . .
H H5A 1.4830 0.7761 -0.1617 0.110 Uiso calc R 1 1 . .
C C6 1.33872(17) 0.45017(16) -0.11167(9) 0.0508(8) Uani d . 1 1 . .
C C7 1.25286(17) 0.38324(17) -0.13751(8) 0.0469(7) Uani d . 1 1 . .
C C8 1.17586(15) 0.29519(15) -0.11816(9) 0.0437(6) Uani d . 1 1 . .
H H8A 1.1199 0.2513 -0.1367 0.052 Uiso calc R 1 1 . .
C C9 1.18153(16) 0.27143(16) -0.07055(8) 0.0432(7) Uani d . 1 1 . .
C C10 1.26698(19) 0.33762(19) -0.04489(9) 0.0570(9) Uani d . 1 1 . .
H H10A 1.2726 0.3219 -0.0134 0.068 Uiso calc R 1 1 . .
C C11 1.3426(2) 0.4243(2) -0.06383(11) 0.0638(10) Uani d . 1 1 . .
H H11A 1.3982 0.4677 -0.0450 0.077 Uiso calc R 1 1 . .
C C12 1.09846(16) 0.17843(14) -0.04850(8) 0.0415(7) Uani d . 1 1 . .
C C13 1.53321(13) -0.18146(17) -0.03167(10) 0.118(2) Uani d PGU 0.542(2) 1 B 1
H H13A 1.5487 -0.2271 -0.0168 0.141 Uiso calc PR 0.542(2) 1 B 1
C C14 1.43497(14) -0.19612(19) -0.02874(11) 0.0687(14) Uani d PGU 0.542(2) 1 B
1
H H14A 1.3847 -0.2516 -0.0119 0.082 Uiso calc PR 0.542(2) 1 B 1
C C15 1.41186(17) -0.1279(2) -0.05093(12) 0.0621(13) Uani d PGU 0.542(2) 1 B 1
C C16 1.4870(2) -0.0451(2) -0.07605(14) 0.0756(17) Uani d PGU 0.542(2) 1 B 1
H H16A 1.4715 0.0006 -0.0909 0.091 Uiso calc PR 0.542(2) 1 B 1
C C17 1.5852(2) -0.0304(2) -0.07898(14) 0.081(2) Uani d PG 0.542(2) 1 B 1
H H17A 1.6355 0.0250 -0.0958 0.097 Uiso calc PR 0.542(2) 1 B 1
N N3 1.60833(15) -0.09860(19) -0.05679(11) 0.0935(19) Uani d PGU 0.542(2) 1 B 1
C C13A 1.4119(3) -0.3178(4) 0.0005(2) 0.220(4) Uani d PGU 0.458(2) 1 B 2
H H13B 1.3955 -0.3773 0.0171 0.264 Uiso calc PR 0.458(2) 1 B 2
C C14A 1.3410(4) -0.2853(5) -0.0033(3) 0.167(4) Uani d PGU 0.458(2) 1 B 2
H H14B 1.2771 -0.3230 0.0109 0.200 Uiso calc PR 0.458(2) 1 B 2
C C15A 1.3656(6) -0.1963(6) -0.0281(3) 0.119(3) Uani d PGU 0.458(2) 1 B 2
C C16A 1.4611(7) -0.1399(5) -0.0492(3) 0.142(3) Uani d PGU 0.458(2) 1 B 2
H H16B 1.4776 -0.0804 -0.0659 0.171 Uiso calc PR 0.458(2) 1 B 2
C C17A 1.5321(5) -0.1725(5) -0.0455(3) 0.1476(18) Uani d PGU 0.458(2) 1 B 2
H H17B 1.5960 -0.1348 -0.0596 0.177 Uiso calc PR 0.458(2) 1 B 2
N N3A 1.5075(4) -0.2614(5) -0.0206(2) 0.162(4) Uani d PGU 0.458(2) 1 B 2
C C18 1.30429(18) -0.1440(2) -0.04119(14) 0.0944(10) Uani d U 1 1 . .
C C19 1.26147(19) -0.1261(2) -0.07948(12) 0.0859(10) Uani d U 1 1 A .
C C20 1.18536(16) -0.1051(2) -0.07567(10) 0.0603(8) Uani d . 1 1 . .
H H20A 1.1597 -0.0915 -0.1031 0.072 Uiso calc R 1 1 B .
C C21 1.14433(14) -0.10332(15) -0.03192(8) 0.0382(6) Uani d . 1 1 B .
C C22 1.18003(17) -0.12712(17) 0.00911(10) 0.0567(8) Uani d . 1 1 . .
H H22A 1.1517 -0.1285 0.0387 0.068 Uiso calc R 1 1 B .
C C23 1.2584(2) -0.1487(2) 0.00494(15) 0.0945(11) Uani d U 1 1 B .
H H23A 1.2820 -0.1665 0.0319 0.113 Uiso calc R 1 1 . .
C C24 1.06310(14) -0.07403(14) -0.02981(8) 0.0367(6) Uani d . 1 1 . .
C C25 0.3308(4) -0.6232(3) 0.09850(18) 0.134(2) Uani d . 1 1 . .
H H25A 0.2635 -0.6424 0.0914 0.161 Uiso calc R 1 1 . .
C C26 0.4079(3) -0.5493(3) 0.07193(14) 0.1161(18) Uani d . 1 1 . .
H H26A 0.3901 -0.5190 0.0478 0.139 Uiso calc R 1 1 . .
C C27 0.5063(2) -0.5173(2) 0.07796(14) 0.0839(12) Uani d . 1 1 . .
C C28 0.5261(4) -0.5596(4) 0.1137(2) 0.172(2) Uani d U 1 1 . .
H H28A 0.5931 -0.5403 0.1215 0.207 Uiso calc R 1 1 . .
C C29 0.4402(4) -0.6384(4) 0.1417(3) 0.171(2) Uani d U 1 1 . .
H H29A 0.4544 -0.6688 0.1671 0.205 Uiso calc R 1 1 . .
C C30 0.5902(2) -0.42723(19) 0.05158(13) 0.0716(10) Uani d . 1 1 . .
C C31 0.6234(2) -0.3310(2) 0.06961(11) 0.0688(10) Uani d . 1 1 . .
H H31A 0.5982 -0.3255 0.0990 0.083 Uiso calc R 1 1 . .
C C32 0.69165(16) -0.24275(17) 0.04674(10) 0.0537(8) Uani d . 1 1 . .
H H32A 0.7124 -0.1796 0.0608 0.064 Uiso calc R 1 1 . .
C C33 0.72976(14) -0.24869(15) 0.00205(8) 0.0384(6) Uani d . 1 1 . .
C C34 0.69942(16) -0.34420(16) -0.01643(9) 0.0455(7) Uani d . 1 1 . .
H H34A 0.7249 -0.3497 -0.0458 0.055 Uiso calc R 1 1 . .
C C35 0.6326(2) -0.43080(18) 0.00760(12) 0.0618(9) Uani d . 1 1 . .
C C36 0.80057(14) -0.15317(15) -0.02513(9) 0.0415(6) Uani d . 1 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 Eu1 O7 . . 77.73(6)
O3 Eu1 O10 . 6_544 155.89(7)
O7 Eu1 O10 . 6_544 87.28(6)
O3 Eu1 O8 . 6_544 81.30(6)
O7 Eu1 O8 . 6_544 74.75(6)
O10 Eu1 O8 6_544 6_544 76.55(6)
O3 Eu1 O4 . 6_544 77.72(6)
O7 Eu1 O4 . 6_544 143.77(6)
O10 Eu1 O4 6_544 6_544 105.42(5)
O8 Eu1 O4 6_544 6_544 75.54(6)
O3 Eu1 O9 . . 108.99(5)
O7 Eu1 O9 . . 72.12(5)
O10 Eu1 O9 6_544 . 83.62(6)
O8 Eu1 O9 6_544 . 141.93(6)
O4 Eu1 O9 6_544 . 141.80(7)
O3 Eu1 O1W . . 126.76(7)
O7 Eu1 O1W . . 144.81(5)
O10 Eu1 O1W 6_544 . 75.60(7)
O8 Eu1 O1W 6_544 . 128.35(7)
O4 Eu1 O1W 6_544 . 71.25(7)
O9 Eu1 O1W . . 75.55(6)
O3 Eu1 O2W . . 65.08(7)
O7 Eu1 O2W . . 118.18(7)
O10 Eu1 O2W 6_544 . 139.01(6)
O8 Eu1 O2W 6_544 . 138.18(5)
O4 Eu1 O2W 6_544 . 73.65(7)
O9 Eu1 O2W . . 75.69(7)
O1W Eu1 O2W . . 65.22(7)
O3 Eu1 H1WA . . 112.89(15)
O7 Eu1 H1WA . . 160.76(13)
O10 Eu1 H1WA 6_544 . 87.13(17)
O8 Eu1 H1WA 6_544 . 121.6(2)
O4 Eu1 H1WA 6_544 . 55.40(12)
O9 Eu1 H1WA . . 88.96(15)
O1W Eu1 H1WA . . 16.96(9)
O2W Eu1 H1WA . . 58.0(2)
O3 Eu1 H1WB . . 121.4(2)
O7 Eu1 H1WB . . 132.08(17)
O10 Eu1 H1WB 6_544 . 82.7(2)
O8 Eu1 H1WB 6_544 . 145.28(13)
O4 Eu1 H1WB 6_544 . 83.75(19)
O9 Eu1 H1WB . . 60.26(16)
O1W Eu1 H1WB . . 17.15(12)
O2W Eu1 H1WB . . 56.4(2)
H1WA Eu1 H1WB . . 28.8(2)
Eu1 O1W H1WA . . 106.4(5)
Eu1 O1W H1WB . . 105.3(5)
H1WA O1W H1WB . . 109.1(10)
Eu1 O2W H2WA . . 106.2(8)
Eu1 O2W H2WB . . 110.6(7)
H2WA O2W H2WB . . 114.1(8)
C12 O3 Eu1 . . 149.73(19)
C12 O4 Eu1 . 5_665 128.35(12)
N4 O6 C19 . . 54.0(5)
C24 O7 Eu1 . . 155.95(18)
C24 O8 Eu1 . 5_665 140.28(17)
C36 O9 Eu1 . . 124.27(12)
C36 O10 Eu1 . 5_665 147.53(17)
C5 N1 C1 . . 115.5(2)
O1 N2 O2 . . 123.1(2)
O1 N2 C7 . . 116.7(2)
O2 N2 C7 . . 120.1(2)
O5 N4 O6 . . 127.9(10)
O5 N4 C19 . . 152.7(10)
O6 N4 C19 . . 77.1(6)
O5A N4A O6A . . 117.3(6)
O5A N4A C19 . . 128.2(6)
O6A N4A C19 . . 107.5(5)
C29 N5 C25 . . 118.5(4)
O11 N6 O12 . . 122.5(3)
O11 N6 C35 . . 118.2(2)
O12 N6 C35 . . 119.2(3)
N1 C1 C2 . . 124.8(3)
N1 C1 H1A . . 117.6
C2 C1 H1A . . 117.6
C1 C2 C3 . . 118.6(3)
C1 C2 H2A . . 120.7
C3 C2 H2A . . 120.7
C4 C3 C2 . . 117.9(2)
C4 C3 C6 . . 122.2(3)
C2 C3 C6 . . 119.4(3)
C3 C4 C5 . . 118.2(3)
C3 C4 H4A . . 120.9
C5 C4 H4A . . 120.9
N1 C5 C4 . . 124.8(4)
N1 C5 H5A . . 117.6
C4 C5 H5A . . 117.6
C7 C6 C11 . . 116.69(19)
C7 C6 C3 . . 126.7(2)
C11 C6 C3 . . 116.5(2)
C8 C7 C6 . . 122.3(2)
C8 C7 N2 . . 116.88(19)
C6 C7 N2 . . 120.48(18)
C7 C8 C9 . . 119.85(19)
C7 C8 H8A . . 120.1
C9 C8 H8A . . 120.1
C10 C9 C8 . . 117.96(18)
C10 C9 C12 . . 121.1(2)
C8 C9 C12 . . 120.93(18)
C11 C10 C9 . . 122.2(2)
C11 C10 H10A . . 118.9
C9 C10 H10A . . 118.9
C10 C11 C6 . . 121.0(2)
C10 C11 H11A . . 119.5
C6 C11 H11A . . 119.5
O4 C12 O3 . . 123.61(17)
O4 C12 C9 . . 118.69(18)
O3 C12 C9 . . 117.7(2)
C14 C13 N3 . . 120.0
C14 C13 H13A . . 120.0
N3 C13 H13A . . 120.0
C13 C14 C15 . . 120.0
C13 C14 H14A . . 120.0
C15 C14 H14A . . 120.0
C16 C15 C14 . . 120.0
C16 C15 C18 . . 123.57(19)
C14 C15 C18 . . 116.1(2)
C15 C16 C17 . . 120.0
C15 C16 H16A . . 120.0
C17 C16 H16A . . 120.0
N3 C17 C16 . . 120.0
N3 C17 H17A . . 120.0
C16 C17 H17A . . 120.0
C17 N3 C13 . . 120.0
C14A C13A N3A . . 120.0
C14A C13A H13B . . 120.0
N3A C13A H13B . . 120.0
C13A C14A C15A . . 120.0
C13A C14A H14B . . 120.0
C15A C14A H14B . . 120.0
C14A C15A C16A . . 120.0
C14A C15A C18 . . 132.9(5)
C16A C15A C18 . . 107.0(5)
C15A C16A C17A . . 120.0
C15A C16A H16B . . 120.0
C17A C16A H16B . . 120.0
N3A C17A C16A . . 120.0
N3A C17A H17B . . 120.0
C16A C17A H17B . . 120.0
C17A N3A C13A . . 120.0
C19 C18 C23 . . 117.0(3)
C19 C18 C15A . . 140.2(5)
C23 C18 C15A . . 99.1(4)
C19 C18 C15 . . 113.7(3)
C23 C18 C15 . . 127.2(3)
C15A C18 C15 . . 42.5(3)
C20 C19 C18 . . 122.6(3)
C20 C19 N4 . . 132.4(5)
C18 C19 N4 . . 95.9(5)
C20 C19 N4A . . 113.9(3)
C18 C19 N4A . . 123.3(4)
N4 C19 N4A . . 35.5(5)
C20 C19 O6 . . 114.5(4)
C18 C19 O6 . . 121.4(3)
N4 C19 O6 . . 48.9(4)
N4A C19 O6 . . 17.3(2)
C19 C20 C21 . . 121.5(3)
C19 C20 H20A . . 119.3
C21 C20 H20A . . 119.3
C20 C21 C22 . . 119.5(2)
C20 C21 C24 . . 118.9(2)
C22 C21 C24 . . 121.6(2)
C23 C22 C21 . . 118.7(3)
C23 C22 H22A . . 120.7
C21 C22 H22A . . 120.7
C22 C23 C18 . . 120.5(3)
C22 C23 H23A . . 119.7
C18 C23 H23A . . 119.7
O7 C24 O8 . . 126.4(2)
O7 C24 C21 . . 116.7(2)
O8 C24 C21 . . 116.9(2)
N5 C25 C26 . . 121.0(5)
N5 C25 H25A . . 119.5
C26 C25 H25A . . 119.5
C27 C26 C25 . . 124.9(5)
C27 C26 H26A . . 117.5
C25 C26 H26A . . 117.5
C28 C27 C26 . . 114.3(4)
C28 C27 C30 . . 121.6(3)
C26 C27 C30 . . 123.3(4)
C27 C28 C29 . . 118.7(5)
C27 C28 H28A . . 120.6
C29 C28 H28A . . 120.6
N5 C29 C28 . . 122.6(6)
N5 C29 H29A . . 118.7
C28 C29 H29A . . 118.7
C31 C30 C35 . . 115.5(2)
C31 C30 C27 . . 118.1(3)
C35 C30 C27 . . 126.1(3)
C32 C31 C30 . . 123.8(3)
C32 C31 H31A . . 118.1
C30 C31 H31A . . 118.1
C31 C32 C33 . . 119.3(2)
C31 C32 H32A . . 120.3
C33 C32 H32A . . 120.3
C34 C33 C32 . . 118.11(19)
C34 C33 C36 . . 121.3(2)
C32 C33 C36 . . 120.6(2)
C35 C34 C33 . . 121.2(2)
C35 C34 H34A . . 119.4
C33 C34 H34A . . 119.4
C34 C35 C30 . . 122.0(2)
C34 C35 N6 . . 117.6(3)
C30 C35 N6 . . 120.4(2)
O9 C36 O10 . . 125.44(18)
O9 C36 C33 . . 117.29(18)
O10 C36 C33 . . 117.2(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Eu1 O3 . 2.3218(15)
Eu1 O7 . 2.3308(19)
Eu1 O10 6_544 2.3447(14)
Eu1 O8 6_544 2.3876(19)
Eu1 O4 6_544 2.4053(15)
Eu1 O9 . 2.4305(14)
Eu1 O1W . 2.4518(19)
Eu1 O2W . 2.562(3)
Eu1 H1WA . 2.817(9)
Eu1 H1WB . 2.802(6)
O1W H1WA . 0.857(6)
O1W H1WB . 0.857(5)
O1 N2 . 1.193(3)
O2W H2WA . 0.853(5)
O2W H2WB . 0.843(4)
O2 N2 . 1.204(3)
O3 C12 . 1.251(2)
O4 C12 . 1.242(3)
O4 Eu1 5_665 2.4053(15)
O5 N4 . 1.049(13)
O6 N4 . 1.324(11)
O6 C19 . 1.713(7)
O5A N4A . 0.995(7)
O6A N4A . 1.304(8)
O7 C24 . 1.240(3)
O8 C24 . 1.252(3)
O8 Eu1 5_665 2.3876(19)
O9 C36 . 1.250(3)
O10 C36 . 1.254(3)
O10 Eu1 5_665 2.3446(14)
O11 N6 . 1.163(5)
O12 N6 . 1.178(4)
N1 C5 . 1.322(4)
N1 C1 . 1.329(5)
N2 C7 . 1.465(3)
N4 C19 . 1.422(11)
N4A C19 . 1.586(7)
N5 C29 . 1.245(7)
N5 C25 . 1.259(6)
N6 C35 . 1.493(4)
C1 C2 . 1.361(3)
C1 H1A . 0.9300
C2 C3 . 1.389(4)
C2 H2A . 0.9300
C3 C4 . 1.373(5)
C3 C6 . 1.508(3)
C4 C5 . 1.381(4)
C4 H4A . 0.9300
C5 H5A . 0.9300
C6 C7 . 1.386(3)
C6 C11 . 1.406(4)
C7 C8 . 1.368(3)
C8 C9 . 1.396(3)
C8 H8A . 0.9300
C9 C10 . 1.377(3)
C9 C12 . 1.473(3)
C10 C11 . 1.344(3)
C10 H10A . 0.9300
C11 H11A . 0.9300
C13 C14 . 1.3900
C13 N3 . 1.3900
C13 H13A . 0.9300
C14 C15 . 1.3900
C14 H14A . 0.9300
C15 C16 . 1.3900
C15 C18 . 1.544(4)
C16 C17 . 1.3900
C16 H16A . 0.9300
C17 N3 . 1.3900
C17 H17A . 0.9300
C13A C14A . 1.3900
C13A N3A . 1.3900
C13A H13B . 0.9300
C14A C15A . 1.3900
C14A H14B . 0.9300
C15A C16A . 1.3900
C15A C18 . 1.534(7)
C16A C17A . 1.3900
C16A H16B . 0.9300
C17A N3A . 1.3900
C17A H17B . 0.9300
C18 C19 . 1.349(5)
C18 C23 . 1.452(5)
C19 C20 . 1.342(5)
C20 C21 . 1.381(4)
C20 H20A . 0.9300
C21 C22 . 1.392(4)
C21 C24 . 1.501(3)
C22 C23 . 1.383(5)
C22 H22A . 0.9300
C23 H23A . 0.9300
C25 C26 . 1.363(5)
C25 H25A . 0.9300
C26 C27 . 1.325(5)
C26 H26A . 0.9300
C27 C28 . 1.302(7)
C27 C30 . 1.511(4)
C28 C29 . 1.473(7)
C28 H28A . 0.9300
C29 H29A . 0.9300
C30 C31 . 1.376(4)
C30 C35 . 1.403(5)
C31 C32 . 1.371(3)
C31 H31A . 0.9300
C32 C33 . 1.400(4)
C32 H32A . 0.9300
C33 C34 . 1.379(3)
C33 C36 . 1.505(3)
C34 C35 . 1.366(3)
C34 H34A . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1WA N5 2_544 0.86 2.17 2.885(4) 141 yes
O1W H1WB N1 1_445 0.86 2.13 2.644(3) 118 yes
O2W H2WA O1W 5_665 0.85 2.16 2.965(3) 156 yes
O2W H2WB N3 1_455 0.84 2.21 2.965(4) 149 yes
C4 H4A O12 6_554 0.93 2.54 3.448(5) 167 yes
C16 H16A O2 1_455 0.93 2.47 3.061(5) 121 yes
C31 H31A O6A 3_765 0.93 2.28 3.058(6) 141 yes
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_site_symmetry_1
_geom_torsion
O7 Eu1 O3 C12 . 25.2(3)
O10 Eu1 O3 C12 6_544 -27.6(4)
O8 Eu1 O3 C12 6_544 -51.0(3)
O4 Eu1 O3 C12 6_544 -128.0(3)
O9 Eu1 O3 C12 . 91.2(3)
O1W Eu1 O3 C12 . 177.0(3)
O2W Eu1 O3 C12 . 154.5(3)
O3 Eu1 O7 C24 . 41.0(3)
O10 Eu1 O7 C24 6_544 -158.0(3)
O8 Eu1 O7 C24 6_544 125.2(3)
O4 Eu1 O7 C24 6_544 89.3(3)
O9 Eu1 O7 C24 . -73.8(3)
O1W Eu1 O7 C24 . -98.0(3)
O2W Eu1 O7 C24 . -11.7(3)
O3 Eu1 O9 C36 . 0.8(2)
O7 Eu1 O9 C36 . 70.5(2)
O10 Eu1 O9 C36 6_544 159.7(2)
O8 Eu1 O9 C36 6_544 101.2(2)
O4 Eu1 O9 C36 6_544 -93.4(2)
O1W Eu1 O9 C36 . -123.6(2)
O2W Eu1 O9 C36 . -55.9(2)
C19 O6 N4 O5 . -167.6(13)
C5 N1 C1 C2 . 0.1(5)
N1 C1 C2 C3 . 0.8(5)
C1 C2 C3 C4 . -0.5(5)
C1 C2 C3 C6 . -172.9(3)
C2 C3 C4 C5 . -0.6(5)
C6 C3 C4 C5 . 171.6(3)
C1 N1 C5 C4 . -1.4(6)
C3 C4 C5 N1 . 1.7(6)
C4 C3 C6 C7 . 58.8(4)
C2 C3 C6 C7 . -129.1(3)
C4 C3 C6 C11 . -116.8(3)
C2 C3 C6 C11 . 55.3(4)
C11 C6 C7 C8 . -1.1(4)
C3 C6 C7 C8 . -176.7(3)
C11 C6 C7 N2 . -173.8(3)
C3 C6 C7 N2 . 10.6(5)
O1 N2 C7 C8 . 25.5(4)
O2 N2 C7 C8 . -155.1(3)
O1 N2 C7 C6 . -161.4(3)
O2 N2 C7 C6 . 17.9(4)
C6 C7 C8 C9 . 1.2(4)
N2 C7 C8 C9 . 174.2(3)
C7 C8 C9 C10 . -1.4(4)
C7 C8 C9 C12 . 178.4(3)
C8 C9 C10 C11 . 1.6(5)
C12 C9 C10 C11 . -178.3(3)
C9 C10 C11 C6 . -1.6(5)
C7 C6 C11 C10 . 1.2(5)
C3 C6 C11 C10 . 177.3(3)
Eu1 O4 C12 O3 5_665 -14.8(4)
Eu1 O4 C12 C9 5_665 164.31(18)
Eu1 O3 C12 O4 . -79.0(4)
Eu1 O3 C12 C9 . 101.8(3)
C10 C9 C12 O4 . 0.3(4)
C8 C9 C12 O4 . -179.6(3)
C10 C9 C12 O3 . 179.5(3)
C8 C9 C12 O3 . -0.4(4)
N3 C13 C14 C15 . 0.0
C13 C14 C15 C16 . 0.0
C13 C14 C15 C18 . -173.7(2)
C14 C15 C16 C17 . 0.0
C18 C15 C16 C17 . 173.2(3)
C15 C16 C17 N3 . 0.0
C16 C17 N3 C13 . 0.0
C14 C13 N3 C17 . 0.0
N3A C13A C14A C15A . 0.0
C13A C14A C15A C16A . 0.0
C13A C14A C15A C18 . 175.8(7)
C14A C15A C16A C17A . 0.0
C18 C15A C16A C17A . -176.8(5)
C15A C16A C17A N3A . 0.0
C16A C17A N3A C13A . 0.0
C14A C13A N3A C17A . 0.0
C14A C15A C18 C19 . -108.3(6)
C16A C15A C18 C19 . 67.9(6)
C14A C15A C18 C23 . 47.1(5)
C16A C15A C18 C23 . -136.7(3)
C14A C15A C18 C15 . -175.9(8)
C16A C15A C18 C15 . 0.3(4)
C16 C15 C18 C19 . 44.1(3)
C14 C15 C18 C19 . -142.5(2)
C16 C15 C18 C23 . -118.5(3)
C14 C15 C18 C23 . 54.9(4)
C16 C15 C18 C15A . -176.2(5)
C14 C15 C18 C15A . -2.7(5)
C23 C18 C19 C20 . 5.4(4)
C15A C18 C19 C20 . 157.9(5)
C15 C18 C19 C20 . -159.1(3)
C23 C18 C19 N4 . -145.1(4)
C15A C18 C19 N4 . 7.4(7)
C15 C18 C19 N4 . 50.4(4)
C23 C18 C19 N4A . -169.3(3)
C15A C18 C19 N4A . -16.8(7)
C15 C18 C19 N4A . 26.2(4)
C23 C18 C19 O6 . 170.3(3)
C15A C18 C19 O6 . -37.2(7)
C15 C18 C19 O6 . 5.8(4)
O5 N4 C19 C20 . -114.8(17)
O6 N4 C19 C20 . 86.9(6)
O5 N4 C19 C18 . 31.0(17)
O6 N4 C19 C18 . -127.3(4)
O5 N4 C19 N4A . 175(2)
O6 N4 C19 N4A . 16.6(4)
O5 N4 C19 O6 . 158(2)
O5A N4A C19 C20 . -154.2(4)
O6A N4A C19 C20 . 56.6(4)
O5A N4A C19 C18 . 20.8(6)
O6A N4A C19 C18 . -128.4(4)
O5A N4A C19 N4 . -23.7(7)
O6A N4A C19 N4 . -172.9(8)
O5A N4A C19 O6 . 110.1(12)
O6A N4A C19 O6 . -39.1(10)
N4 O6 C19 C20 . -125.9(6)
N4 O6 C19 C18 . 68.0(6)
N4 O6 C19 N4A . -33.8(11)
C18 C19 C20 C21 . -1.7(4)
N4 C19 C20 C21 . 136.7(6)
N4A C19 C20 C21 . 173.4(3)
O6 C19 C20 C21 . -167.6(3)
C19 C20 C21 C22 . -2.2(3)
C19 C20 C21 C24 . 176.8(2)
C20 C21 C22 C23 . 2.1(3)
C24 C21 C22 C23 . -176.94(19)
C21 C22 C23 C18 . 1.6(4)
C19 C18 C23 C22 . -5.3(4)
C15A C18 C23 C22 . -167.9(4)
C15 C18 C23 C22 . 156.8(3)
Eu1 O7 C24 O8 . 14.6(4)
Eu1 O7 C24 C21 . -164.3(2)
Eu1 O8 C24 O7 5_665 -26.0(3)
Eu1 O8 C24 C21 5_665 152.95(14)
C20 C21 C24 O7 . 11.7(2)
C22 C21 C24 O7 . -169.26(17)
C20 C21 C24 O8 . -167.39(17)
C22 C21 C24 O8 . 11.7(3)
C29 N5 C25 C26 . 0.4(8)
N5 C25 C26 C27 . 1.7(8)
C25 C26 C27 C28 . -3.0(7)
C25 C26 C27 C30 . -172.9(4)
C26 C27 C28 C29 . 2.3(7)
C30 C27 C28 C29 . 172.3(5)
C25 N5 C29 C28 . -1.0(9)
C27 C28 C29 N5 . -0.4(10)
C28 C27 C30 C31 . -85.1(6)
C26 C27 C30 C31 . 84.0(5)
C28 C27 C30 C35 . 100.7(5)
C26 C27 C30 C35 . -90.2(5)
C35 C30 C31 C32 . 1.4(5)
C27 C30 C31 C32 . -173.4(3)
C30 C31 C32 C33 . 1.0(5)
C31 C32 C33 C34 . -2.3(4)
C31 C32 C33 C36 . 176.8(3)
C32 C33 C34 C35 . 1.2(4)
C36 C33 C34 C35 . -177.9(2)
C33 C34 C35 C30 . 1.2(5)
C33 C34 C35 N6 . 179.8(3)
C31 C30 C35 C34 . -2.5(5)
C27 C30 C35 C34 . 171.9(3)
C31 C30 C35 N6 . 179.0(3)
C27 C30 C35 N6 . -6.6(5)
O11 N6 C35 C34 . 1.5(5)
O12 N6 C35 C34 . 178.7(3)
O11 N6 C35 C30 . -179.9(4)
O12 N6 C35 C30 . -2.7(5)
Eu1 O9 C36 O10 . 7.9(4)
Eu1 O9 C36 C33 . -174.04(15)
Eu1 O10 C36 O9 5_665 -97.3(3)
Eu1 O10 C36 C33 5_665 84.6(3)
C34 C33 C36 O9 . 16.4(4)
C32 C33 C36 O9 . -162.7(2)
C34 C33 C36 O10 . -165.4(2)
C32 C33 C36 O10 . 15.5(3)

_cod_database_fobs_code 2021263
