#------------------------------------------------------------------------------
#$Date: 2021-08-20 01:57:55 +0300 (Fri, 20 Aug 2021) $
#$Revision: 268144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708089.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_7708089
loop_
_publ_author_name
'Cantero-López, Plinio'
'Santoyo-Flores, Julian'
'Carreño, Alexander'
'Fuentes, Juan'
'Vega, Andres'
'Ramirez-Osorio, Angelica'
'Ortiz, Alejandro'
'Illicachi, Luis alberto'
'Olea, Andres'
'Sánchezc , Julio'
'Páez-Hernández, Dayán'
_publ_section_title
;
 Theoretical chemistry-handled strategy for the rational design of new
 luminescent lanthanide complexes: An approach from multireference
 SOC-NEVPT2 method
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02037D
_journal_year                    2021
_chemical_formula_moiety         'C41 H24 Eu F9 N2 O7'
_chemical_formula_sum            'C41 H24 Eu F9 N2 O7'
_chemical_formula_weight         979.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-31 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.825(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.750(2)
_cell_length_b                   18.005(3)
_cell_length_c                   16.951(3)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.13
_cell_measurement_theta_min      2.43
_cell_volume                     3845.3(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29647
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.660
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1936
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7554
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0223P)²+2.2678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5668
_reflns_number_total             7554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02037d2.cif
_cod_data_source_block           SCD19_220_P21n
_cod_original_cell_volume        3845.2(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708089
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.67109(2) 0.22093(2) 0.86123(2) 0.03767(6) Uani 1 1 d . . . . .
O1 O 0.8493(2) 0.19118(14) 0.91703(14) 0.0497(6) Uani 1 1 d . . . . .
O2 O 0.78106(19) 0.23244(13) 0.76225(13) 0.0463(6) Uani 1 1 d . . . . .
O3 O 0.50566(19) 0.17037(14) 0.87507(13) 0.0475(6) Uani 1 1 d . . . . .
O4 O 0.6700(2) 0.18963(15) 0.99657(14) 0.0536(7) Uani 1 1 d . . . . .
O5 O 0.5806(2) 0.32203(14) 0.79360(14) 0.0534(7) Uani 1 1 d . . . . .
O6 O 0.7121(2) 0.32822(14) 0.93547(14) 0.0555(7) Uani 1 1 d . . . . .
O7 O 0.5775(2) -0.07388(15) 0.61688(16) 0.0705(9) Uani 1 1 d . . . . .
N1 N 0.5769(2) 0.17174(16) 0.71836(15) 0.0415(7) Uani 1 1 d . . . . .
N2 N 0.6922(2) 0.07544(16) 0.84488(16) 0.0427(7) Uani 1 1 d . . . . .
C1 C 1.0157(3) 0.1346(2) 0.9455(2) 0.0651(12) Uani 1 1 d D . . . .
F1A F 0.9851(12) 0.0733(6) 0.9739(8) 0.121(7) Uani 0.48 1 d D . P A 3
F2A F 1.0443(13) 0.1763(6) 1.0069(7) 0.110(5) Uani 0.48 1 d D . P A 3
F3A F 1.0996(9) 0.1218(10) 0.9139(9) 0.120(6) Uani 0.48 1 d D . P A 3
F1B F 0.9836(11) 0.1019(11) 1.0051(8) 0.158(8) Uani 0.52 1 d D . P A 4
F2B F 1.0762(12) 0.1886(6) 0.9742(9) 0.145(7) Uani 0.52 1 d D . P A 4
F3B F 1.0773(11) 0.0874(7) 0.9186(8) 0.110(5) Uani 0.52 1 d D . P A 4
C2 C 0.9247(3) 0.16737(19) 0.8854(2) 0.0442(9) Uani 1 1 d . . . . .
C3 C 0.9359(3) 0.1654(2) 0.8061(2) 0.0477(9) Uani 1 1 d . . . . .
H3 H 0.9944 0.1413 0.7913 0.057 Uiso 1 1 calc R U . . .
C4 C 0.8617(3) 0.19848(18) 0.7465(2) 0.0416(8) Uani 1 1 d . . . . .
C5 C 0.8762(3) 0.19531(19) 0.6608(2) 0.0432(9) Uani 1 1 d . . . . .
C6 C 0.9581(3) 0.1578(2) 0.6340(2) 0.0623(11) Uani 1 1 d . . . . .
H6 H 1.0077 0.1324 0.6701 0.075 Uiso 1 1 calc R U . . .
C7 C 0.9671(4) 0.1577(3) 0.5538(3) 0.0749(14) Uani 1 1 d . . . . .
H7 H 1.0227 0.1321 0.5365 0.090 Uiso 1 1 calc R U . . .
C8 C 0.8959(4) 0.1945(3) 0.4998(3) 0.0746(14) Uani 1 1 d . . . . .
H8 H 0.9032 0.1944 0.4461 0.089 Uiso 1 1 calc R U . . .
C9 C 0.8134(4) 0.2315(3) 0.5249(2) 0.0705(13) Uani 1 1 d . . . . .
H9 H 0.7640 0.2565 0.4882 0.085 Uiso 1 1 calc R U . . .
C10 C 0.8036(3) 0.2317(2) 0.6047(2) 0.0541(10) Uani 1 1 d . . . . .
H10 H 0.7470 0.2568 0.6213 0.065 Uiso 1 1 calc R U . . .
C11 C 0.3781(3) 0.0832(3) 0.8946(2) 0.0580(11) Uani 1 1 d . . . . .
F4 F 0.3010(2) 0.12500(16) 0.85667(16) 0.0859(8) Uani 1 1 d . . . . .
F5 F 0.3363(2) 0.04543(17) 0.94925(15) 0.0967(10) Uani 1 1 d . . . . .
F6 F 0.4014(2) 0.03426(16) 0.84140(17) 0.0952(9) Uani 1 1 d . . . . .
C12 C 0.4752(3) 0.12822(19) 0.9271(2) 0.0421(8) Uani 1 1 d . . . . .
C13 C 0.5176(3) 0.1210(2) 1.0059(2) 0.0475(9) Uani 1 1 d . . . . .
H13 H 0.4854 0.0893 1.0382 0.057 Uiso 1 1 calc R U . . .
C14 C 0.6093(3) 0.1606(2) 1.03926(19) 0.0450(9) Uani 1 1 d . . . . .
C15 C 0.6360(3) 0.1728(2) 1.12684(19) 0.0449(9) Uani 1 1 d . . . . .
C16 C 0.5642(3) 0.1597(2) 1.1783(2) 0.0540(10) Uani 1 1 d . . . . .
H16 H 0.4996 0.1372 1.1593 0.065 Uiso 1 1 calc R U . . .
C17 C 0.5874(4) 0.1798(2) 1.2578(2) 0.0642(12) Uani 1 1 d . . . . .
H17 H 0.5379 0.1716 1.2919 0.077 Uiso 1 1 calc R U . . .
C18 C 0.6827(4) 0.2114(2) 1.2862(2) 0.0704(13) Uani 1 1 d . . . . .
H18 H 0.6980 0.2249 1.3397 0.084 Uiso 1 1 calc R U . . .
C19 C 0.7565(4) 0.2234(3) 1.2365(2) 0.0759(14) Uani 1 1 d . . . . .
H19 H 0.8216 0.2448 1.2562 0.091 Uiso 1 1 calc R U . . .
C20 C 0.7333(4) 0.2037(2) 1.1571(2) 0.0605(11) Uani 1 1 d . . . . .
H20 H 0.7836 0.2112 1.1236 0.073 Uiso 1 1 calc R U . . .
C21 C 0.5007(3) 0.43249(18) 0.7429(2) 0.0666(12) Uani 1 1 d D . . . .
F8A F 0.4047(4) 0.4299(6) 0.7579(5) 0.163(3) Uani 0.78 1 d D . P B 1
F7A F 0.4985(8) 0.4040(4) 0.6729(2) 0.121(2) Uani 0.78 1 d D . P B 1
F9A F 0.5280(9) 0.5009(2) 0.7367(5) 0.170(4) Uani 0.78 1 d D . P B 1
F7B F 0.5467(10) 0.4620(16) 0.6880(12) 0.104(7) Uani 0.22 1 d D . P B 2
F9B F 0.4567(13) 0.4894(7) 0.7704(8) 0.064(4) Uani 0.22 1 d D . P B 2
F8B F 0.4216(17) 0.3948(9) 0.7070(16) 0.113(9) Uani 0.22 1 d D . P B 2
C22 C 0.5744(3) 0.3904(2) 0.8073(2) 0.0483(9) Uani 1 1 d . . . . .
C23 C 0.6229(3) 0.4295(2) 0.8716(2) 0.0535(10) Uani 1 1 d . . . . .
H23 H 0.6123 0.4806 0.8731 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6884(3) 0.3955(2) 0.9355(2) 0.0473(9) Uani 1 1 d . . . . .
C25 C 0.7270(3) 0.4377(2) 1.0100(2) 0.0474(9) Uani 1 1 d . . . . .
C26 C 0.7420(3) 0.3993(2) 1.0816(2) 0.0602(11) Uani 1 1 d . . . . .
H26 H 0.7310 0.3482 1.0816 0.072 Uiso 1 1 calc R U . . .
C27 C 0.7726(4) 0.4356(3) 1.1522(3) 0.0730(13) Uani 1 1 d . . . . .
H27 H 0.7792 0.4096 1.2001 0.088 Uiso 1 1 calc R U . . .
C28 C 0.7937(4) 0.5100(3) 1.1524(3) 0.0782(14) Uani 1 1 d . . . . .
H28 H 0.8158 0.5345 1.2004 0.094 Uiso 1 1 calc R U . . .
C29 C 0.7821(4) 0.5482(3) 1.0822(3) 0.0831(15) Uani 1 1 d . . . . .
H29 H 0.7982 0.5986 1.0825 0.100 Uiso 1 1 calc R U . . .
C30 C 0.7467(4) 0.5131(2) 1.0107(3) 0.0662(12) Uani 1 1 d . . . . .
H30 H 0.7362 0.5400 0.9633 0.079 Uiso 1 1 calc R U . . .
C31 C 0.5243(3) 0.2053(2) 0.6526(2) 0.0517(10) Uani 1 1 d . . . . .
H31 H 0.5104 0.2559 0.6551 0.062 Uiso 1 1 calc R U . . .
C32 C 0.4904(3) 0.1685(2) 0.5824(2) 0.0606(11) Uani 1 1 d . . . . .
H32 H 0.4547 0.1945 0.5390 0.073 Uiso 1 1 calc R U . . .
C33 C 0.5088(3) 0.0935(2) 0.5755(2) 0.0588(11) Uani 1 1 d . . . . .
H33 H 0.4865 0.0679 0.5282 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5616(3) 0.0582(2) 0.6417(2) 0.0452(9) Uani 1 1 d . . . . .
C35 C 0.5941(3) -0.0209(2) 0.6602(2) 0.0508(10) Uani 1 1 d . . . . .
C36 C 0.6497(3) -0.0201(2) 0.7448(2) 0.0425(9) Uani 1 1 d . . . . .
C37 C 0.6983(3) -0.0737(2) 0.7945(2) 0.0517(10) Uani 1 1 d . . . . .
H37 H 0.7014 -0.1228 0.7780 0.062 Uiso 1 1 calc R U . . .
C38 C 0.7424(3) -0.0518(2) 0.8704(2) 0.0582(11) Uani 1 1 d . . . . .
H38 H 0.7747 -0.0868 0.9065 0.070 Uiso 1 1 calc R U . . .
C39 C 0.7389(3) 0.0217(2) 0.8930(2) 0.0523(10) Uani 1 1 d . . . . .
H39 H 0.7705 0.0348 0.9443 0.063 Uiso 1 1 calc R U . . .
C40 C 0.6489(3) 0.05171(19) 0.77271(19) 0.0383(8) Uani 1 1 d . . . . .
C41 C 0.5933(3) 0.10002(19) 0.70995(19) 0.0381(8) 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'
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'
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 Eu1 O3 113.64(9) . . ?
O6 Eu1 O2 101.75(9) . . ?
O3 Eu1 O2 138.54(8) . . ?
O6 Eu1 O5 70.96(9) . . ?
O3 Eu1 O5 88.14(9) . . ?
O2 Eu1 O5 83.46(9) . . ?
O6 Eu1 O4 72.94(9) . . ?
O3 Eu1 O4 70.77(8) . . ?
O2 Eu1 O4 143.61(9) . . ?
O5 Eu1 O4 125.50(9) . . ?
O6 Eu1 O1 81.37(9) . . ?
O3 Eu1 O1 133.72(8) . . ?
O2 Eu1 O1 70.55(8) . . ?
O5 Eu1 O1 137.07(9) . . ?
O4 Eu1 O1 73.07(9) . . ?
O6 Eu1 N2 149.39(9) . . ?
O3 Eu1 N2 74.56(9) . . ?
O2 Eu1 N2 86.07(8) . . ?
O5 Eu1 N2 139.64(8) . . ?
O4 Eu1 N2 83.21(9) . . ?
O1 Eu1 N2 73.38(9) . . ?
O6 Eu1 N1 142.80(9) . . ?
O3 Eu1 N1 71.14(8) . . ?
O2 Eu1 N1 67.61(8) . . ?
O5 Eu1 N1 72.41(9) . . ?
O4 Eu1 N1 136.77(9) . . ?
O1 Eu1 N1 123.45(9) . . ?
N2 Eu1 N1 67.55(9) . . ?
C2 O1 Eu1 131.1(2) . . ?
C4 O2 Eu1 134.7(2) . . ?
C12 O3 Eu1 132.7(2) . . ?
C14 O4 Eu1 139.1(2) . . ?
C22 O5 Eu1 134.9(2) . . ?
C24 O6 Eu1 140.6(2) . . ?
C41 N1 C31 114.5(3) . . ?
C41 N1 Eu1 111.4(2) . . ?
C31 N1 Eu1 133.9(2) . . ?
C40 N2 C39 114.1(3) . . ?
C40 N2 Eu1 112.2(2) . . ?
C39 N2 Eu1 133.6(2) . . ?
F1B C1 F3B 105.0(10) . . ?
F3A C1 F2A 106.8(11) . . ?
F1B C1 F2B 107.0(9) . . ?
F3B C1 F2B 105.6(11) . . ?
F3A C1 F1A 108.6(10) . . ?
F2A C1 F1A 105.2(9) . . ?
F1B C1 C2 113.4(7) . . ?
F3B C1 C2 117.2(8) . . ?
F3A C1 C2 112.5(7) . . ?
F2A C1 C2 113.8(7) . . ?
F2B C1 C2 107.9(7) . . ?
F1A C1 C2 109.5(7) . . ?
O1 C2 C3 129.2(3) . . ?
O1 C2 C1 113.6(3) . . ?
C3 C2 C1 117.2(3) . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
O2 C4 C3 122.3(3) . . ?
O2 C4 C5 116.8(3) . . ?
C3 C4 C5 120.8(3) . . ?
C6 C5 C10 117.8(4) . . ?
C6 C5 C4 123.5(4) . . ?
C10 C5 C4 118.7(3) . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.7(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C5 121.4(4) . . ?
C9 C10 H10 119.3 . . ?
C5 C10 H10 119.3 . . ?
F4 C11 F6 106.0(3) . . ?
F4 C11 F5 106.5(4) . . ?
F6 C11 F5 106.8(4) . . ?
F4 C11 C12 112.3(4) . . ?
F6 C11 C12 110.3(3) . . ?
F5 C11 C12 114.5(3) . . ?
O3 C12 C13 128.2(3) . . ?
O3 C12 C11 112.8(3) . . ?
C13 C12 C11 119.0(3) . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
O4 C14 C13 121.8(3) . . ?
O4 C14 C15 116.6(3) . . ?
C13 C14 C15 121.6(3) . . ?
C16 C15 C20 118.6(3) . . ?
C16 C15 C14 122.2(4) . . ?
C20 C15 C14 119.0(3) . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.6(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C15 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
F9A C21 F8A 109.0(6) . . ?
F7B C21 F8B 106.7(13) . . ?
F9A C21 F7A 106.0(5) . . ?
F8A C21 F7A 106.3(5) . . ?
F7B C21 F9B 101.8(12) . . ?
F8B C21 F9B 103.7(14) . . ?
F9A C21 C22 112.8(4) . . ?
F8A C21 C22 109.8(4) . . ?
F7B C21 C22 115.0(7) . . ?
F8B C21 C22 115.3(7) . . ?
F7A C21 C22 112.6(4) . . ?
F9B C21 C22 112.9(7) . . ?
O5 C22 C23 128.3(4) . . ?
O5 C22 C21 113.7(3) . . ?
C23 C22 C21 118.0(3) . . ?
C22 C23 C24 122.3(4) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
O6 C24 C23 122.6(3) . . ?
O6 C24 C25 116.5(3) . . ?
C23 C24 C25 120.7(3) . . ?
C30 C25 C26 119.0(4) . . ?
C30 C25 C24 122.9(4) . . ?
C26 C25 C24 118.1(3) . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 119.5(4) . . ?
C29 C30 H30 120.3 . . ?
C25 C30 H30 120.3 . . ?
N1 C31 C32 123.4(4) . . ?
N1 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 116.9(3) . . ?
C34 C33 H33 121.5 . . ?
C32 C33 H33 121.5 . . ?
C33 C34 C41 118.3(3) . . ?
C33 C34 C35 133.9(3) . . ?
C41 C34 C35 107.8(3) . . ?
O7 C35 C36 127.2(4) . . ?
O7 C35 C34 127.4(4) . . ?
C36 C35 C34 105.4(3) . . ?
C37 C36 C40 118.6(3) . . ?
C37 C36 C35 133.4(3) . . ?
C40 C36 C35 108.1(3) . . ?
C36 C37 C38 117.0(4) . . ?
C36 C37 H37 121.5 . . ?
C38 C37 H37 121.5 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
N2 C39 C38 123.5(4) . . ?
N2 C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?
N2 C40 C36 126.3(3) . . ?
N2 C40 C41 124.1(3) . . ?
C36 C40 C41 109.6(3) . . ?
N1 C41 C34 126.2(3) . . ?
N1 C41 C40 124.6(3) . . ?
C34 C41 C40 109.2(3) . . ?
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 O6 2.321(2) . y
Eu1 O3 2.342(2) . y
Eu1 O2 2.355(2) . y
Eu1 O5 2.357(2) . y
Eu1 O4 2.364(2) . y
Eu1 O1 2.385(2) . y
Eu1 N2 2.652(3) . y
Eu1 N1 2.683(3) . y
O1 C2 1.246(4) . ?
O2 C4 1.260(4) . ?
O3 C12 1.269(4) . ?
O4 C14 1.252(4) . ?
O5 C22 1.258(4) . ?
O6 C24 1.248(4) . ?
O7 C35 1.202(4) . ?
N1 C41 1.319(4) . ?
N1 C31 1.351(4) . ?
N2 C40 1.333(4) . ?
N2 C39 1.344(4) . ?
C1 F1B 1.289(2) . ?
C1 F3B 1.289(2) . ?
C1 F3A 1.289(2) . ?
C1 F2A 1.289(2) . ?
C1 F2B 1.289(2) . ?
C1 F1A 1.289(2) . ?
C1 C2 1.539(5) . ?
C2 C3 1.375(5) . ?
C3 C4 1.406(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.494(5) . ?
C5 C6 1.379(5) . ?
C5 C10 1.385(5) . ?
C6 C7 1.382(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.358(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.367(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 F4 1.323(5) . ?
C11 F6 1.327(5) . ?
C11 F5 1.326(4) . ?
C11 C12 1.511(5) . ?
C12 C13 1.368(5) . ?
C13 C14 1.411(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.488(4) . ?
C15 C16 1.378(5) . ?
C15 C20 1.383(5) . ?
C16 C17 1.383(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 F9A 1.289(2) . ?
C21 F8A 1.289(2) . ?
C21 F7B 1.289(2) . ?
C21 F8B 1.289(2) . ?
C21 F7A 1.289(2) . ?
C21 F9B 1.289(2) . ?
C21 C22 1.528(5) . ?
C22 C23 1.363(5) . ?
C23 C24 1.403(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.492(5) . ?
C25 C30 1.380(5) . ?
C25 C26 1.383(5) . ?
C26 C27 1.367(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.363(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.373(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(5) . ?
C33 H33 0.9300 . ?
C34 C41 1.387(4) . ?
C34 C35 1.503(5) . ?
C35 C36 1.500(5) . ?
C36 C37 1.365(5) . ?
C36 C40 1.378(5) . ?
C37 C38 1.379(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.381(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.470(5) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C2 C3 15.4(6) . . . . ?
Eu1 O1 C2 C1 -163.3(2) . . . . ?
F1B C1 C2 O1 34.2(12) . . . . ?
F3B C1 C2 O1 156.8(9) . . . . ?
F3A C1 C2 O1 -169.1(10) . . . . ?
F2A C1 C2 O1 -47.5(11) . . . . ?
F2B C1 C2 O1 -84.2(10) . . . . ?
F1A C1 C2 O1 69.9(9) . . . . ?
F1B C1 C2 C3 -144.7(11) . . . . ?
F3B C1 C2 C3 -22.0(9) . . . . ?
F3A C1 C2 C3 12.0(11) . . . . ?
F2A C1 C2 C3 133.6(10) . . . . ?
F2B C1 C2 C3 97.0(10) . . . . ?
F1A C1 C2 C3 -109.0(9) . . . . ?
O1 C2 C3 C4 6.2(6) . . . . ?
C1 C2 C3 C4 -175.2(3) . . . . ?
Eu1 O2 C4 C3 -30.8(5) . . . . ?
Eu1 O2 C4 C5 149.8(2) . . . . ?
C2 C3 C4 O2 0.6(6) . . . . ?
C2 C3 C4 C5 180.0(3) . . . . ?
O2 C4 C5 C6 -177.4(4) . . . . ?
C3 C4 C5 C6 3.1(5) . . . . ?
O2 C4 C5 C10 2.4(5) . . . . ?
C3 C4 C5 C10 -177.0(3) . . . . ?
C10 C5 C6 C7 0.7(6) . . . . ?
C4 C5 C6 C7 -179.5(4) . . . . ?
C5 C6 C7 C8 0.1(7) . . . . ?
C6 C7 C8 C9 -0.7(8) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
C8 C9 C10 C5 0.4(7) . . . . ?
C6 C5 C10 C9 -0.9(6) . . . . ?
C4 C5 C10 C9 179.2(4) . . . . ?
Eu1 O3 C12 C13 27.5(6) . . . . ?
Eu1 O3 C12 C11 -154.0(3) . . . . ?
F4 C11 C12 O3 -50.7(5) . . . . ?
F6 C11 C12 O3 67.3(4) . . . . ?
F5 C11 C12 O3 -172.2(4) . . . . ?
F4 C11 C12 C13 127.9(4) . . . . ?
F6 C11 C12 C13 -114.1(4) . . . . ?
F5 C11 C12 C13 6.4(6) . . . . ?
O3 C12 C13 C14 -2.7(6) . . . . ?
C11 C12 C13 C14 178.9(4) . . . . ?
Eu1 O4 C14 C13 14.2(6) . . . . ?
Eu1 O4 C14 C15 -163.2(2) . . . . ?
C12 C13 C14 O4 -17.3(6) . . . . ?
C12 C13 C14 C15 159.9(3) . . . . ?
O4 C14 C15 C16 164.2(4) . . . . ?
C13 C14 C15 C16 -13.1(5) . . . . ?
O4 C14 C15 C20 -10.7(5) . . . . ?
C13 C14 C15 C20 171.9(4) . . . . ?
C20 C15 C16 C17 2.5(6) . . . . ?
C14 C15 C16 C17 -172.5(3) . . . . ?
C15 C16 C17 C18 -1.3(6) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C18 C19 C20 C15 0.9(7) . . . . ?
C16 C15 C20 C19 -2.3(6) . . . . ?
C14 C15 C20 C19 172.8(4) . . . . ?
Eu1 O5 C22 C23 -0.1(7) . . . . ?
Eu1 O5 C22 C21 -178.9(2) . . . . ?
F9A C21 C22 O5 -151.2(7) . . . . ?
F8A C21 C22 O5 86.9(7) . . . . ?
F7B C21 C22 O5 -93.6(18) . . . . ?
F8B C21 C22 O5 31.2(19) . . . . ?
F7A C21 C22 O5 -31.3(7) . . . . ?
F9B C21 C22 O5 150.1(10) . . . . ?
F9A C21 C22 C23 29.8(8) . . . . ?
F8A C21 C22 C23 -92.1(7) . . . . ?
F7B C21 C22 C23 87.4(18) . . . . ?
F8B C21 C22 C23 -147.8(19) . . . . ?
F7A C21 C22 C23 149.7(7) . . . . ?
F9B C21 C22 C23 -28.9(11) . . . . ?
O5 C22 C23 C24 -1.6(7) . . . . ?
C21 C22 C23 C24 177.2(4) . . . . ?
Eu1 O6 C24 C23 -7.4(7) . . . . ?
Eu1 O6 C24 C25 168.4(3) . . . . ?
C22 C23 C24 O6 4.9(6) . . . . ?
C22 C23 C24 C25 -170.8(4) . . . . ?
O6 C24 C25 C30 152.8(4) . . . . ?
C23 C24 C25 C30 -31.4(6) . . . . ?
O6 C24 C25 C26 -28.3(5) . . . . ?
C23 C24 C25 C26 147.6(4) . . . . ?
C30 C25 C26 C27 2.0(7) . . . . ?
C24 C25 C26 C27 -177.1(4) . . . . ?
C25 C26 C27 C28 -3.0(7) . . . . ?
C26 C27 C28 C29 1.2(8) . . . . ?
C27 C28 C29 C30 1.6(8) . . . . ?
C28 C29 C30 C25 -2.7(8) . . . . ?
C26 C25 C30 C29 0.9(7) . . . . ?
C24 C25 C30 C29 179.8(4) . . . . ?
C41 N1 C31 C32 -0.1(5) . . . . ?
Eu1 N1 C31 C32 173.9(3) . . . . ?
N1 C31 C32 C33 0.1(7) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C33 C34 C41 -0.5(6) . . . . ?
C32 C33 C34 C35 177.9(4) . . . . ?
C33 C34 C35 O7 -1.0(8) . . . . ?
C41 C34 C35 O7 177.5(4) . . . . ?
C33 C34 C35 C36 -179.9(4) . . . . ?
C41 C34 C35 C36 -1.4(4) . . . . ?
O7 C35 C36 C37 2.5(7) . . . . ?
C34 C35 C36 C37 -178.6(4) . . . . ?
O7 C35 C36 C40 -178.5(4) . . . . ?
C34 C35 C36 C40 0.4(4) . . . . ?
C40 C36 C37 C38 0.8(5) . . . . ?
C35 C36 C37 C38 179.8(4) . . . . ?
C36 C37 C38 C39 -1.5(6) . . . . ?
C40 N2 C39 C38 0.0(5) . . . . ?
Eu1 N2 C39 C38 -178.1(3) . . . . ?
C37 C38 C39 N2 1.2(6) . . . . ?
C39 N2 C40 C36 -0.8(5) . . . . ?
Eu1 N2 C40 C36 177.7(3) . . . . ?
C39 N2 C40 C41 179.8(3) . . . . ?
Eu1 N2 C40 C41 -1.6(4) . . . . ?
C37 C36 C40 N2 0.4(6) . . . . ?
C35 C36 C40 N2 -178.8(3) . . . . ?
C37 C36 C40 C41 179.9(3) . . . . ?
C35 C36 C40 C41 0.6(4) . . . . ?
C31 N1 C41 C34 -0.2(5) . . . . ?
Eu1 N1 C41 C34 -175.6(3) . . . . ?
C31 N1 C41 C40 179.7(3) . . . . ?
Eu1 N1 C41 C40 4.4(4) . . . . ?
C33 C34 C41 N1 0.6(6) . . . . ?
C35 C34 C41 N1 -178.2(3) . . . . ?
C33 C34 C41 C40 -179.4(3) . . . . ?
C35 C34 C41 C40 1.8(4) . . . . ?
N2 C40 C41 N1 -2.1(5) . . . . ?
C36 C40 C41 N1 178.5(3) . . . . ?
N2 C40 C41 C34 177.9(3) . . . . ?
C36 C40 C41 C34 -1.6(4) . . . . ?
