#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/15/4321547.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_4321547
loop_
_publ_author_name
'P. Gawryszewska'
'L. Jerzykiewicz'
'M. Pietraszkiewicz'
'J. Legendziewicz'
'J. P. Riehl'
_publ_section_title
;
 Photophysics and Crystal Structure of a Europium(III) Cryptate
 Incorporating 3,3'-Biisoquinoline-2,2'-dioxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5365
_journal_page_last               5372
_journal_paper_doi               10.1021/ic0004683
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C34H38EuF3N4O9S, 2CF3O3S1, CH3CN, H2O'
_chemical_formula_sum            'C37 H43 Eu F9 N5 O16 S3'
_chemical_formula_weight         1232.90
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.839(3)
_cell_length_b                   24.285(5)
_cell_length_c                   29.587(6)
_cell_measurement_reflns_used    7543
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     9225(3)
_computing_cell_refinement
' KM4CCD software, version 1.161, Wroclaw 1995-1999'
_computing_data_collection       ' KM4CCD system, Wroclaw 1995-1999'
_computing_data_reduction
' KM4CCD software, version 1.161, Wroclaw 1995-1999'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'KUMA KM4CCD'
_diffrn_measurement_method       ω
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            57978
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   'Cosabs99,(Starynowicz 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11049
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.552
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0155P)²+14.0650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                9454
_reflns_number_total             11049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0004683.cif
_cod_data_source_block           MI49931
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+14.0650P] 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^)+(0.0155P)^2^+14.0650P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321547
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.211899(8) 0.132972(4) 0.130388(3) 0.01093(3) Uani 1 d . . .
S1 S 0.17469(5) 0.20336(2) 0.220327(19) 0.01695(11) Uani 1 d . . .
S2 S 0.25447(5) -0.00203(3) 0.31129(2) 0.02062(12) Uani 1 d . . .
S3 S -0.32609(5) 0.21912(2) 0.06135(2) 0.01880(12) Uani 1 d . . .
O1 O 0.21060(12) 0.20918(6) 0.07452(5) 0.0151(3) Uani 1 d . . .
O2 O 0.36121(12) 0.19749(7) 0.13735(5) 0.0170(3) Uani 1 d . . .
O3 O 0.04859(12) 0.11291(6) 0.17401(5) 0.0151(3) Uani 1 d . . .
O4 O 0.21109(12) 0.04676(6) 0.17439(5) 0.0142(3) Uani 1 d . . .
O5 O 0.30549(12) 0.10889(6) 0.06353(5) 0.0142(3) Uani 1 d . . .
O6 O 0.13405(12) 0.05983(6) 0.08890(5) 0.0139(3) Uani 1 d . . .
O11 O 0.23821(13) 0.15367(7) 0.21845(6) 0.0199(3) Uani 1 d . . .
O12 O 0.15768(13) 0.22363(7) 0.17433(5) 0.0195(3) Uani 1 d . . .
O13 O 0.08482(14) 0.20215(7) 0.24883(6) 0.0255(4) Uani 1 d . . .
O21 O 0.14370(15) -0.00579(11) 0.31255(8) 0.0482(6) Uani 1 d . . .
O22 O 0.29566(15) 0.03009(8) 0.27507(6) 0.0306(4) Uani 1 d . . .
O23 O 0.30293(17) 0.00727(9) 0.35470(6) 0.0373(5) Uani 1 d . . .
O31 O -0.43079(14) 0.22055(8) 0.04384(6) 0.0294(4) Uani 1 d . . .
O32 O -0.31262(14) 0.18734(7) 0.10223(6) 0.0257(4) Uani 1 d . . .
O33 O -0.24565(16) 0.21037(9) 0.02825(7) 0.0355(5) Uani 1 d . . .
N3 N 0.33645(14) 0.05699(7) 0.05702(6) 0.0123(4) Uani 1 d . . .
N4 N 0.10891(14) 0.06659(7) 0.04536(6) 0.0134(4) Uani 1 d . . .
N2 N 0.40421(14) 0.08828(8) 0.14964(6) 0.0142(4) Uani 1 d . . .
N1 N 0.01922(14) 0.16289(8) 0.09430(6) 0.0146(4) Uani 1 d . . .
C1N C 0.2572(2) 0.25531(10) 0.24730(9) 0.0251(5) Uani 1 d . . .
C2N C 0.2964(3) -0.07161(12) 0.29783(10) 0.0418(8) Uani 1 d . . .
C3N C -0.3038(2) 0.28941(11) 0.08032(12) 0.0344(7) Uani 1 d . . .
F11 F 0.28431(15) 0.23935(7) 0.28839(6) 0.0428(4) Uani 1 d . . .
F12 F 0.20563(15) 0.30221(6) 0.25090(7) 0.0446(5) Uani 1 d . . .
F13 F 0.34342(14) 0.26490(8) 0.22407(6) 0.0460(5) Uani 1 d . . .
F21 F 0.2671(2) -0.10733(8) 0.32913(7) 0.0683(7) Uani 1 d . . .
F22 F 0.2556(2) -0.08740(8) 0.25843(7) 0.0779(8) Uani 1 d . . .
F23 F 0.39877(19) -0.07476(10) 0.29474(8) 0.0724(7) Uani 1 d . . .
F31 F -0.20994(13) 0.29468(7) 0.09960(7) 0.0472(5) Uani 1 d . . .
F32 F -0.37437(15) 0.30497(8) 0.11053(8) 0.0591(6) Uani 1 d . . .
F33 F -0.30745(16) 0.32468(7) 0.04560(9) 0.0628(6) Uani 1 d . . .
N5 N 0.1564(2) 0.37223(11) 0.14317(10) 0.0474(7) Uani 1 d . . .
C51N C 0.0845(2) 0.36358(12) 0.16393(11) 0.0358(7) Uani 1 d . . .
C52N C -0.0075(3) 0.35221(18) 0.19103(14) 0.0606(11) Uani 1 d . . .
H52A H -0.0616 0.3378 0.1720 0.073 Uiso 1 calc R . .
H52B H -0.0310 0.3856 0.2050 0.073 Uiso 1 calc R . .
H52C H 0.0094 0.3257 0.2140 0.073 Uiso 1 calc R . .
O1W O 0.28024(15) -0.07618(8) -0.07956(6) 0.0280(4) Uani 1 d D . .
C1 C 0.12076(17) 0.24510(9) 0.07152(8) 0.0170(5) Uani 1 d . . .
H1A H 0.1306 0.2724 0.0480 0.020 Uiso 1 calc R . .
H1B H 0.1093 0.2640 0.1000 0.020 Uiso 1 calc R . .
C2 C 0.02975(17) 0.20807(9) 0.06046(8) 0.0172(5) Uani 1 d . . .
H2A H -0.0338 0.2297 0.0600 0.021 Uiso 1 calc R . .
H2B H 0.0395 0.1923 0.0306 0.021 Uiso 1 calc R . .
C3 C -0.04354(17) 0.18302(9) 0.13344(8) 0.0167(4) Uani 1 d . . .
H3A H -0.1131 0.1924 0.1232 0.020 Uiso 1 calc R . .
H3B H -0.0118 0.2162 0.1455 0.020 Uiso 1 calc R . .
C4 C -0.05092(17) 0.14010(10) 0.17056(8) 0.0182(5) Uani 1 d . . .
H4A H -0.0684 0.1576 0.1991 0.022 Uiso 1 calc R . .
H4B H -0.1049 0.1135 0.1634 0.022 Uiso 1 calc R . .
C5 C 0.05075(18) 0.06964(9) 0.20787(8) 0.0178(5) Uani 1 d . . .
H5A H -0.0194 0.0573 0.2145 0.021 Uiso 1 calc R . .
H5B H 0.0821 0.0831 0.2356 0.021 Uiso 1 calc R . .
C6 C 0.11372(17) 0.02341(9) 0.18889(8) 0.0167(4) Uani 1 d . . .
H6A H 0.1255 -0.0045 0.2117 0.020 Uiso 1 calc R . .
H6B H 0.0778 0.0067 0.1636 0.020 Uiso 1 calc R . .
C7 C 0.29215(18) 0.00701(9) 0.16563(8) 0.0178(5) Uani 1 d . . .
H7A H 0.2904 -0.0047 0.1343 0.021 Uiso 1 calc R . .
H7B H 0.2837 -0.0251 0.1848 0.021 Uiso 1 calc R . .
C8 C 0.39336(18) 0.03599(10) 0.17606(8) 0.0194(5) Uani 1 d . . .
H8A H 0.3963 0.0443 0.2081 0.023 Uiso 1 calc R . .
H8B H 0.4511 0.0117 0.1689 0.023 Uiso 1 calc R . .
C9 C 0.45736(17) 0.12999(10) 0.17861(8) 0.0177(5) Uani 1 d . . .
H9A H 0.5274 0.1175 0.1853 0.021 Uiso 1 calc R . .
H9B H 0.4201 0.1334 0.2070 0.021 Uiso 1 calc R . .
C10 C 0.46254(17) 0.18542(10) 0.15607(8) 0.0189(5) Uani 1 d . . .
H10A H 0.4818 0.2134 0.1779 0.023 Uiso 1 calc R . .
H10B H 0.5145 0.1850 0.1323 0.023 Uiso 1 calc R . .
C11 C 0.35713(18) 0.24897(10) 0.11297(8) 0.0188(5) Uani 1 d . . .
H11A H 0.4266 0.2641 0.1094 0.023 Uiso 1 calc R . .
H11B H 0.3146 0.2755 0.1291 0.023 Uiso 1 calc R . .
C12 C 0.31013(17) 0.23619(10) 0.06765(8) 0.0173(5) Uani 1 d . . .
H12A H 0.3004 0.2699 0.0506 0.021 Uiso 1 calc R . .
H12B H 0.3563 0.2123 0.0506 0.021 Uiso 1 calc R . .
C21 C 0.17678(17) 0.04563(9) 0.01292(7) 0.0143(4) Uani 1 d . . .
C22 C 0.14552(18) 0.04374(9) -0.03113(8) 0.0163(4) Uani 1 d . . .
H22 H 0.1888 0.0278 -0.0527 0.020 Uiso 1 calc R . .
C23 C 0.04818(17) 0.06572(9) -0.04452(8) 0.0153(4) Uani 1 d . . .
C24 C 0.01430(19) 0.06441(10) -0.09008(8) 0.0200(5) Uani 1 d . . .
H24 H 0.0548 0.0473 -0.1120 0.024 Uiso 1 calc R . .
C25 C -0.07843(19) 0.08846(10) -0.10163(8) 0.0217(5) Uani 1 d . . .
H25 H -0.1006 0.0874 -0.1315 0.026 Uiso 1 calc R . .
C26 C -0.14049(19) 0.11466(10) -0.06901(8) 0.0202(5) Uani 1 d . . .
H26 H -0.2033 0.1306 -0.0775 0.024 Uiso 1 calc R . .
C27 C -0.10936(18) 0.11694(9) -0.02461(8) 0.0183(5) Uani 1 d . . .
H27 H -0.1505 0.1349 -0.0034 0.022 Uiso 1 calc R . .
C28 C -0.01455(17) 0.09191(9) -0.01119(8) 0.0148(4) Uani 1 d . . .
C29 C 0.01927(17) 0.09164(9) 0.03462(8) 0.0142(4) Uani 1 d . . .
C290 C -0.03868(17) 0.11608(9) 0.07350(8) 0.0155(4) Uani 1 d . . .
H29A H -0.1061 0.1290 0.0631 0.019 Uiso 1 calc R . .
H29B H -0.0504 0.0879 0.0962 0.019 Uiso 1 calc R . .
C31 C 0.27714(17) 0.02387(9) 0.02871(7) 0.0145(4) Uani 1 d . . .
C32 C 0.31469(18) -0.02597(9) 0.01556(8) 0.0171(5) Uani 1 d . . .
H32 H 0.2772 -0.0471 -0.0050 0.021 Uiso 1 calc R . .
C33 C 0.41030(18) -0.04619(9) 0.03284(8) 0.0166(4) Uani 1 d . . .
C34 C 0.4512(2) -0.09772(10) 0.01925(8) 0.0220(5) Uani 1 d . . .
H34 H 0.4162 -0.1186 -0.0023 0.026 Uiso 1 calc R . .
C35 C 0.5418(2) -0.11686(10) 0.03765(9) 0.0233(5) Uani 1 d . . .
H35 H 0.5692 -0.1504 0.0282 0.028 Uiso 1 calc R . .
C36 C 0.59390(19) -0.08581(10) 0.07100(9) 0.0227(5) Uani 1 d . . .
H36 H 0.6547 -0.0996 0.0838 0.027 Uiso 1 calc R . .
C37 C 0.55664(18) -0.03558(10) 0.08493(8) 0.0190(5) Uani 1 d . . .
H37 H 0.5921 -0.0157 0.1070 0.023 Uiso 1 calc R . .
C38 C 0.46390(17) -0.01405(9) 0.06559(8) 0.0153(4) Uani 1 d . . .
C39 C 0.42358(17) 0.03893(9) 0.07706(7) 0.0141(4) Uani 1 d . . .
C390 C 0.47180(16) 0.07878(9) 0.10939(8) 0.0146(4) Uani 1 d . . .
H39A H 0.5387 0.0647 0.1192 0.017 Uiso 1 calc R . .
H39B H 0.4837 0.1135 0.0941 0.017 Uiso 1 calc R . .
H1W H 0.257(4) -0.0553(17) -0.1056(10) 0.096(16) Uiso 1 d D . .
H2W H 0.292(4) -0.1131(9) -0.0908(19) 0.13(2) Uiso 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Eu O5 66.48(5) . . ?
O6 Eu O4 68.70(5) . . ?
O5 Eu O4 103.39(5) . . ?
O6 Eu O1 102.14(5) . . ?
O5 Eu O1 68.54(5) . . ?
O4 Eu O1 170.09(5) . . ?
O6 Eu O2 146.90(5) . . ?
O5 Eu O2 80.49(5) . . ?
O4 Eu O2 119.67(5) . . ?
O1 Eu O2 65.80(5) . . ?
O6 Eu O3 76.67(5) . . ?
O5 Eu O3 143.04(5) . . ?
O4 Eu O3 63.90(5) . . ?
O1 Eu O3 118.80(5) . . ?
O2 Eu O3 136.42(5) . . ?
O6 Eu O12 139.73(5) . . ?
O5 Eu O12 137.93(5) . . ?
O4 Eu O12 116.44(5) . . ?
O1 Eu O12 72.87(5) . . ?
O2 Eu O12 68.78(5) . . ?
O3 Eu O12 71.91(5) . . ?
O6 Eu O11 134.10(5) . . ?
O5 Eu O11 142.15(5) . . ?
O4 Eu O11 69.25(5) . . ?
O1 Eu O11 120.63(5) . . ?
O2 Eu O11 72.74(5) . . ?
O3 Eu O11 68.97(5) . . ?
O12 Eu O11 53.07(5) . . ?
O6 Eu N2 100.89(5) . . ?
O5 Eu N2 67.91(5) . . ?
O4 Eu N2 63.91(5) . . ?
O1 Eu N2 115.93(5) . . ?
O2 Eu N2 62.62(6) . . ?
O3 Eu N2 124.44(5) . . ?
O12 Eu N2 117.45(5) . . ?
O11 Eu N2 76.09(5) . . ?
O6 Eu N1 67.95(5) . . ?
O5 Eu N1 101.12(5) . . ?
O4 Eu N1 114.80(5) . . ?
O1 Eu N1 62.94(5) . . ?
O2 Eu N1 123.47(5) . . ?
O3 Eu N1 60.44(5) . . ?
O12 Eu N1 74.85(5) . . ?
O11 Eu N1 115.83(5) . . ?
N2 Eu N1 167.31(5) . . ?
O6 Eu S1 139.95(4) . . ?
O5 Eu S1 153.57(4) . . ?
O4 Eu S1 90.80(4) . . ?
O1 Eu S1 98.89(4) . . ?
O2 Eu S1 73.10(4) . . ?
O3 Eu S1 63.33(4) . . ?
O12 Eu S1 26.95(4) . . ?
O11 Eu S1 26.89(4) . . ?
N2 Eu S1 99.92(4) . . ?
N1 Eu S1 92.68(4) . . ?
O13 S1 O11 117.20(11) . . ?
O13 S1 O12 115.79(11) . . ?
O11 S1 O12 109.06(10) . . ?
O13 S1 C1N 102.96(12) . . ?
O11 S1 C1N 105.26(11) . . ?
O12 S1 C1N 105.07(11) . . ?
O13 S1 Eu 126.90(8) . . ?
O11 S1 Eu 56.11(7) . . ?
O12 S1 Eu 55.14(7) . . ?
C1N S1 Eu 130.13(9) . . ?
O21 S2 O22 115.11(13) . . ?
O21 S2 O23 114.60(14) . . ?
O22 S2 O23 114.99(13) . . ?
O21 S2 C2N 103.99(17) . . ?
O22 S2 C2N 103.53(14) . . ?
O23 S2 C2N 102.28(13) . . ?
O33 S3 O31 115.36(12) . . ?
O33 S3 O32 113.89(11) . . ?
O31 S3 O32 115.17(11) . . ?
O33 S3 C3N 103.61(14) . . ?
O31 S3 C3N 103.60(12) . . ?
O32 S3 C3N 102.94(13) . . ?
C1 O1 C12 114.87(16) . . ?
C1 O1 Eu 119.68(12) . . ?
C12 O1 Eu 115.13(12) . . ?
C10 O2 C11 113.58(17) . . ?
C10 O2 Eu 126.79(13) . . ?
C11 O2 Eu 118.46(12) . . ?
C4 O3 C5 113.39(16) . . ?
C4 O3 Eu 127.96(13) . . ?
C5 O3 Eu 118.64(12) . . ?
C6 O4 C7 114.63(16) . . ?
C6 O4 Eu 119.74(12) . . ?
C7 O4 Eu 118.05(12) . . ?
N3 O5 Eu 120.04(12) . . ?
N4 O6 Eu 120.44(12) . . ?
S1 O11 Eu 97.00(8) . . ?
S1 O12 Eu 97.91(8) . . ?
O5 N3 C39 119.58(18) . . ?
O5 N3 C31 118.06(17) . . ?
C39 N3 C31 122.35(19) . . ?
O6 N4 C29 119.41(18) . . ?
O6 N4 C21 117.89(17) . . ?
C29 N4 C21 122.68(19) . . ?
C390 N2 C9 107.31(17) . . ?
C390 N2 C8 109.86(17) . . ?
C9 N2 C8 108.56(17) . . ?
C390 N2 Eu 114.65(13) . . ?
C9 N2 Eu 105.13(12) . . ?
C8 N2 Eu 111.00(13) . . ?
C290 N1 C2 109.21(17) . . ?
C290 N1 C3 107.50(17) . . ?
C2 N1 C3 109.18(17) . . ?
C290 N1 Eu 113.66(13) . . ?
C2 N1 Eu 111.59(13) . . ?
C3 N1 Eu 105.48(13) . . ?
F12 C1N F11 108.1(2) . . ?
F12 C1N F13 108.0(2) . . ?
F11 C1N F13 108.0(2) . . ?
F12 C1N S1 109.81(18) . . ?
F11 C1N S1 110.54(18) . . ?
F13 C1N S1 112.27(17) . . ?
F23 C2N F21 107.1(3) . . ?
F23 C2N F22 108.3(3) . . ?
F21 C2N F22 108.1(3) . . ?
F23 C2N S2 111.4(2) . . ?
F21 C2N S2 111.8(2) . . ?
F22 C2N S2 110.0(2) . . ?
F32 C3N F33 108.1(2) . . ?
F32 C3N F31 107.5(3) . . ?
F33 C3N F31 107.3(2) . . ?
F32 C3N S3 111.54(19) . . ?
F33 C3N S3 111.0(2) . . ?
F31 C3N S3 111.27(18) . . ?
N5 C51N C52N 179.4(4) . . ?
O1 C1 C2 105.71(17) . . ?
N1 C2 C1 111.27(18) . . ?
N1 C3 C4 111.73(18) . . ?
O3 C4 C3 108.09(17) . . ?
O3 C5 C6 107.15(18) . . ?
O4 C6 C5 106.65(17) . . ?
O4 C7 C8 105.80(18) . . ?
N2 C8 C7 111.62(18) . . ?
N2 C9 C10 111.91(18) . . ?
O2 C10 C9 108.18(18) . . ?
O2 C11 C12 106.34(18) . . ?
O1 C12 C11 108.78(18) . . ?
C22 C21 N4 119.1(2) . . ?
C22 C21 C31 123.3(2) . . ?
N4 C21 C31 117.46(19) . . ?
C21 C22 C23 121.0(2) . . ?
C22 C23 C24 121.9(2) . . ?
C22 C23 C28 118.3(2) . . ?
C24 C23 C28 119.7(2) . . ?
C25 C24 C23 119.7(2) . . ?
C24 C25 C26 121.0(2) . . ?
C27 C26 C25 120.7(2) . . ?
C26 C27 C28 120.0(2) . . ?
C27 C28 C29 122.1(2) . . ?
C27 C28 C23 118.9(2) . . ?
C29 C28 C23 119.0(2) . . ?
N4 C29 C28 119.3(2) . . ?
N4 C29 C290 115.21(19) . . ?
C28 C29 C290 125.4(2) . . ?
N1 C290 C29 111.87(18) . . ?
C32 C31 N3 119.6(2) . . ?
C32 C31 C21 122.7(2) . . ?
N3 C31 C21 117.68(19) . . ?
C31 C32 C33 120.8(2) . . ?
C34 C33 C32 121.7(2) . . ?
C34 C33 C38 120.0(2) . . ?
C32 C33 C38 118.3(2) . . ?
C35 C34 C33 120.2(2) . . ?
C34 C35 C36 120.0(2) . . ?
C37 C36 C35 121.3(2) . . ?
C36 C37 C38 119.9(2) . . ?
C37 C38 C33 118.6(2) . . ?
C37 C38 C39 122.7(2) . . ?
C33 C38 C39 118.8(2) . . ?
N3 C39 C38 119.5(2) . . ?
N3 C39 C390 114.64(19) . . ?
C38 C39 C390 125.8(2) . . ?
N2 C390 C39 111.72(17) . . ?
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 O6 2.3792(15) . ?
Eu O5 2.3872(16) . ?
Eu O4 2.4653(15) . ?
Eu O1 2.4814(15) . ?
Eu O2 2.4844(16) . ?
Eu O3 2.5098(16) . ?
Eu O12 2.6498(17) . ?
Eu O11 2.6750(17) . ?
Eu N2 2.7566(19) . ?
Eu N1 2.7907(19) . ?
Eu S1 3.1986(8) . ?
S1 O13 1.4295(18) . ?
S1 O11 1.4575(17) . ?
S1 O12 1.4635(17) . ?
S1 C1N 1.831(3) . ?
S2 O21 1.426(2) . ?
S2 O22 1.4271(19) . ?
S2 O23 1.4449(19) . ?
S2 C2N 1.817(3) . ?
S3 O33 1.4391(19) . ?
S3 O31 1.4410(19) . ?
S3 O32 1.4451(19) . ?
S3 C3N 1.820(3) . ?
O1 C1 1.449(3) . ?
O1 C12 1.451(3) . ?
O2 C10 1.444(3) . ?
O2 C11 1.444(3) . ?
O3 C4 1.442(3) . ?
O3 C5 1.452(3) . ?
O4 C6 1.438(3) . ?
O4 C7 1.443(3) . ?
O5 N3 1.335(2) . ?
O6 N4 1.338(2) . ?
N3 C39 1.340(3) . ?
N3 C31 1.389(3) . ?
N4 C29 1.340(3) . ?
N4 C21 1.393(3) . ?
N2 C390 1.491(3) . ?
N2 C9 1.492(3) . ?
N2 C8 1.498(3) . ?
N1 C290 1.491(3) . ?
N1 C2 1.491(3) . ?
N1 C3 1.493(3) . ?
C1N F12 1.322(3) . ?
C1N F11 1.323(3) . ?
C1N F13 1.323(3) . ?
C2N F23 1.320(4) . ?
C2N F21 1.324(4) . ?
C2N F22 1.334(4) . ?
C3N F32 1.328(4) . ?
C3N F33 1.338(4) . ?
C3N F31 1.339(3) . ?
N5 C51N 1.129(4) . ?
C51N C52N 1.454(4) . ?
C1 C2 1.510(3) . ?
C3 C4 1.517(3) . ?
C5 C6 1.493(3) . ?
C7 C8 1.510(3) . ?
C9 C10 1.504(3) . ?
C11 C12 1.503(3) . ?
C21 C22 1.364(3) . ?
C21 C31 1.469(3) . ?
C22 C23 1.416(3) . ?
C23 C24 1.417(3) . ?
C23 C28 1.423(3) . ?
C24 C25 1.369(3) . ?
C25 C26 1.404(3) . ?
C26 C27 1.374(3) . ?
C27 C28 1.417(3) . ?
C28 C29 1.423(3) . ?
C29 C290 1.493(3) . ?
C31 C32 1.360(3) . ?
C32 C33 1.418(3) . ?
C33 C34 1.415(3) . ?
C33 C38 1.422(3) . ?
C34 C35 1.366(4) . ?
C35 C36 1.410(4) . ?
C36 C37 1.373(3) . ?
C37 C38 1.421(3) . ?
C38 C39 1.428(3) . ?
C39 C390 1.495(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_distance_DA
_geom_hbond_site_symmetry_A
O(1W) H(1W) O(23) 0.97(1) 1.82(1) 167(5) 2.779(3) 2554
O(1W) H(2W) O(32) 0.97(1) 1.85(1) 170(5) 2.813(3) 5555
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139134288
