#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:30:50 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/79/7707986.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_7707986
loop_
_publ_author_name
'Utochnikova, Valentina V.'
'Aslandukov, Andrey N.'
'Vashchenko, Andrey A.'
'Goloveshkin, Alexander S.'
'Alexandrov, Alexey A.'
'Grzibovskis, Raitis'
'Bünzli, Jean-Claude G'
_publ_section_title
;
 Identifying lifetime as one of the key parameters responsible for the low
 brightness of lanthanide-based OLEDs.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12806
_journal_page_last               12813
_journal_paper_doi               10.1039/d1dt02269e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C39 H37 Eu N2 O6'
_chemical_formula_sum            'C39 H37 Eu N2 O6'
_chemical_formula_weight         781.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-14 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                95.16(3)
_cell_angle_beta                 105.55(3)
_cell_angle_gamma                110.74(3)
_cell_formula_units_Z            2
_cell_length_a                   11.925(2)
_cell_length_b                   12.023(2)
_cell_length_c                   14.135(3)
_cell_measurement_reflns_used    7505
_cell_measurement_temperature    120
_cell_measurement_theta_max      33.01
_cell_measurement_theta_min      2.73
_cell_volume                     1787.0(8)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14155
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         1.851
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0842 before and 0.0337 after correction.
The Ratio of minimum to maximum transmission is 0.8152.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0288
_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)+(0.0317P)²+0.6528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7886
_reflns_number_total             8790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02269e2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7707986--7707989.cif.'
_cod_database_code               7707986
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.737
_shelx_estimated_absorpt_t_min   0.571
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H16(0.02) H18(0.034) H19(0.03) H21(0.023) H22(0.023) H24(0.022)
 H28(0.02) H30(0.025) H31(0.028) H32(0.036) H35(0.04) H36(0.025) H38(0.027)
 H40A(0.048) H40B(0.048) H40C(0.048) H42(0.027) H44A(0.045) H44B(0.045)
 H44C(0.045) H47(0.037) H2(0.032) H3(0.027) H4A(0.038) H4B(0.038) H4C(0.038)
 H5A(0.037) H5B(0.037) H5C(0.037) H6(0.031) H7A(0.053) H7B(0.053) H7C(0.053)
 H8(0.033) H9A(0.042) H9B(0.042) H9C(0.042)
 Fixed X: H16(0.14379) H18(0.566046) H19(0.574499) H21(0.46607) H22(0.018649)
 H24(0.545336) H28(0.307589) H30(0.12564) H31(0.075986) H32(0.629333) H35(-
 0.310035) H36(-0.08361) H38(0.040908) H40A(-0.099158) H40B(-0.076582) H40C(-
 0.152259) H42(0.391143) H44A(-0.187921) H44B(-0.148625) H44C(-0.140626) H47(-
 0.191749) H2(-0.210521) H3(0.545783) H4A(0.299912) H4B(0.223102) H4C(0.359824)
 H5A(0.70133) H5B(0.690304) H5C(0.630705) H6(0.025319) H7A(0.344214)
 H7B(0.20996) H7C(0.281514) H8(0.444161) H9A(0.293635) H9B(0.429519) H9C(0.3076)
 Fixed Y: H16(1.45261) H18(1.643195) H19(1.561439) H21(1.080141) H22(1.036126)
 H24(1.23087) H28(1.468557) H30(1.524881) H31(0.763051) H32(1.704909)
 H35(1.384685) H36(1.168724) H38(0.633803) H40A(0.924457) H40B(0.858434)
 H40C(0.779286) H42(1.294578) H44A(0.684043) H44B(0.655284) H44C(0.788647)
 H47(1.591451) H2(1.247713) H3(1.06056) H4A(0.667875) H4B(0.677452)
 H4C(0.78093) H5A(1.062586) H5B(1.021275) H5C(0.922029) H6(1.660797)
 H7A(0.687539) H7B(0.579497) H7C(0.583894) H8(1.438219) H9A(1.012627)
 H9B(1.123209) H9C(1.145106)
 Fixed Z: H16(0.426472) H18(0.924246) H19(0.642477) H21(0.504647)
 H22(0.129505) H24(0.649795) H28(0.563234) H30(0.262986) H31(0.523047)
 H32(0.788476) H35(0.212818) H36(0.119431) H38(-0.019952) H40A(0.406673)
 H40B(0.499165) H40C(0.387724) H42(0.768637) H44A(0.036506) H44B(-0.059723)
 H44C(-0.023373) H47(0.22649) H2(0.223433) H3(0.113197) H4A(0.488023)
 H4B(0.56334) H4C(0.580597) H5A(0.343853) H5B(0.229749) H5C(0.29001)
 H6(0.250083) H7A(0.062978) H7B(0.004126) H7C(0.118591) H8(0.913836) H9A(-
 0.051141) H9B(-0.013501) H9C(-0.004684)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.23643(2) 0.94654(2) 0.27383(2) 0.01329(4) Uani 1 1 d . . . . .
O49 O 0.25671(18) 0.77935(17) 0.18827(14) 0.0215(4) Uani 1 1 d . . . . .
O50 O 0.04444(18) 0.83879(17) 0.14198(15) 0.0219(4) Uani 1 1 d . . . . .
C51 C 0.4757(2) 1.4137(2) 0.69066(19) 0.0157(5) Uani 1 1 d . . . . .
O52 O 0.27597(17) 0.84248(17) 0.40480(14) 0.0192(4) Uani 1 1 d . . . . .
C53 C 0.2928(2) 1.2225(2) 0.42578(18) 0.0134(5) Uani 1 1 d . . . . .
C54 C 0.3376(2) 1.3181(2) 0.50985(19) 0.0142(5) Uani 1 1 d . . . . .
O55 O 0.07366(18) 0.91294(18) 0.34849(15) 0.0235(4) Uani 1 1 d . . . . .
O56 O 0.45827(17) 1.00778(17) 0.30457(14) 0.0189(4) Uani 1 1 d . . . . .
C10 C 0.1978(3) 0.7076(2) 0.1036(2) 0.0208(5) Uani 1 1 d . . . . .
O11 O 0.28354(18) 1.04179(18) 0.14090(14) 0.0215(4) Uani 1 1 d . . . . .
C12 C 0.4340(2) 1.3208(2) 0.59679(18) 0.0144(5) Uani 1 1 d . . . . .
C13 C 0.0055(3) 0.7531(2) 0.0657(2) 0.0195(5) Uani 1 1 d . . . . .
C16 C 0.1812(2) 1.3948(2) 0.4258(2) 0.0171(5) Uani 1 1 d . . . . .
H16 H 0.143790 1.452610 0.426472 0.020 Uiso 1 1 calc R U . . .
N17 N 0.3407(2) 1.13466(19) 0.42435(16) 0.0147(4) Uani 1 1 d . . . . .
C18 C 0.5430(3) 1.5851(3) 0.8649(2) 0.0280(7) Uani 1 1 d . . . . .
H18 H 0.566046 1.643195 0.924246 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5478(3) 1.5361(3) 0.6974(2) 0.0252(6) Uani 1 1 d . . . . .
H19 H 0.574499 1.561439 0.642477 0.030 Uiso 1 1 calc R U . . .
C20 C -0.0321(2) 1.3722(2) 0.24529(19) 0.0170(5) Uani 1 1 d . . . . .
C21 C 0.4320(3) 1.1405(2) 0.5057(2) 0.0189(5) Uani 1 1 d . . . . .
H21 H 0.466070 1.080141 0.504647 0.023 Uiso 1 1 calc R U . . .
C22 C 0.0493(3) 1.1037(2) 0.1833(2) 0.0194(5) Uani 1 1 d . . . . .
H22 H 0.018649 1.036126 0.129505 0.023 Uiso 1 1 calc R U . . .
C23 C 0.2197(3) 0.7937(2) 0.4647(2) 0.0193(5) Uani 1 1 d . . . . .
C24 C 0.4807(3) 1.2313(2) 0.5934(2) 0.0187(5) Uani 1 1 d . . . . .
H24 H 0.545336 1.230870 0.649795 0.022 Uiso 1 1 calc R U . . .
C25 C 0.1903(2) 1.2129(2) 0.33904(18) 0.0136(5) Uani 1 1 d . . . . .
C27 C 0.0298(2) 1.2842(2) 0.25305(19) 0.0164(5) Uani 1 1 d . . . . .
C28 C 0.2782(2) 1.4041(2) 0.50702(19) 0.0166(5) Uani 1 1 d . . . . .
H28 H 0.307589 1.468557 0.563234 0.020 Uiso 1 1 calc R U . . .
N29 N 0.1486(2) 1.11699(19) 0.26077(16) 0.0161(4) Uani 1 1 d . . . . .
C30 C 0.0373(3) 1.4961(2) 0.2528(2) 0.0204(5) Uani 1 1 d . . . . .
H30 H 0.125640 1.524881 0.262986 0.025 Uiso 1 1 calc R U . . .
C31 C 0.1082(3) 0.8003(3) 0.4741(2) 0.0232(6) Uani 1 1 d . . . . .
H31 H 0.075986 0.763051 0.523047 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5808(3) 1.6216(3) 0.7845(2) 0.0296(7) Uani 1 1 d . . . . .
H32 H 0.629333 1.704909 0.788476 0.036 Uiso 1 1 calc R U . . .
C33 C 0.1340(2) 1.2990(2) 0.33856(19) 0.0150(5) Uani 1 1 d . . . . .
C34 C 0.3724(3) 1.0576(2) 0.1031(2) 0.0200(5) Uani 1 1 d . . . . .
C35 C -0.2217(3) 1.4130(3) 0.2229(3) 0.0333(7) Uani 1 1 d . . . . .
H35 H -0.310035 1.384685 0.212818 0.040 Uiso 1 1 calc R U . . .
C36 C -0.0125(3) 1.1834(2) 0.1765(2) 0.0206(5) Uani 1 1 d . . . . .
H36 H -0.083610 1.168724 0.119431 0.025 Uiso 1 1 calc R U . . .
C37 C 0.5230(2) 1.0211(2) 0.2450(2) 0.0185(5) Uani 1 1 d . . . . .
C38 C 0.0766(3) 0.6910(3) 0.0419(2) 0.0227(6) Uani 1 1 d . . . . .
H38 H 0.040908 0.633803 -0.019952 0.027 Uiso 1 1 calc R U . . .
C40 C -0.0828(3) 0.8549(3) 0.4283(3) 0.0317(7) Uani 1 1 d . . . . .
H40A H -0.099158 0.924457 0.406673 0.048 Uiso 1 1 calc R U . . .
H40B H -0.076582 0.858434 0.499165 0.048 Uiso 1 1 calc R U . . .
H40C H -0.152259 0.779286 0.387724 0.048 Uiso 1 1 calc R U . . .
C42 C 0.4388(3) 1.3779(3) 0.7721(2) 0.0226(6) Uani 1 1 d . . . . .
H42 H 0.391143 1.294578 0.768637 0.027 Uiso 1 1 calc R U . . .
C44 C -0.1299(3) 0.7171(3) -0.0011(2) 0.0301(7) Uani 1 1 d . . . . .
H44A H -0.187921 0.684043 0.036506 0.045 Uiso 1 1 calc R U . . .
H44B H -0.148625 0.655284 -0.059723 0.045 Uiso 1 1 calc R U . . .
H44C H -0.140626 0.788647 -0.023373 0.045 Uiso 1 1 calc R U . . .
C47 C -0.1514(3) 1.5358(3) 0.2309(2) 0.0308(7) Uani 1 1 d . . . . .
H47 H -0.191749 1.591451 0.226490 0.037 Uiso 1 1 calc R U . . .
C1 C 0.0410(3) 0.8590(2) 0.4150(2) 0.0213(6) Uani 1 1 d . . . . .
C2 C -0.1622(3) 1.3316(3) 0.2296(2) 0.0266(6) Uani 1 1 d . . . . .
H2 H -0.210521 1.247713 0.223433 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4872(3) 1.0479(3) 0.1494(2) 0.0225(6) Uani 1 1 d . . . . .
H3 H 0.545783 1.060560 0.113197 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2811(3) 0.7238(3) 0.5300(2) 0.0252(6) Uani 1 1 d . . . . .
H4A H 0.299912 0.667875 0.488023 0.038 Uiso 1 1 calc R U . . .
H4B H 0.223102 0.677452 0.563340 0.038 Uiso 1 1 calc R U . . .
H4C H 0.359824 0.780930 0.580597 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6473(3) 1.0053(3) 0.2803(2) 0.0248(6) Uani 1 1 d . . . . .
H5A H 0.701330 1.062586 0.343853 0.037 Uiso 1 1 calc R U . . .
H5B H 0.690304 1.021275 0.229749 0.037 Uiso 1 1 calc R U . . .
H5C H 0.630705 0.922029 0.290010 0.037 Uiso 1 1 calc R U . . .
C6 C -0.0223(3) 1.5771(3) 0.2453(2) 0.0259(6) Uani 1 1 d . . . . .
H6 H 0.025319 1.660797 0.250083 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2642(3) 0.6330(3) 0.0693(2) 0.0351(8) Uani 1 1 d . . . . .
H7A H 0.344214 0.687539 0.062978 0.053 Uiso 1 1 calc R U . . .
H7B H 0.209960 0.579497 0.004126 0.053 Uiso 1 1 calc R U . . .
H7C H 0.281514 0.583894 0.118591 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4711(3) 1.4632(3) 0.8590(2) 0.0275(6) Uani 1 1 d . . . . .
H8 H 0.444161 1.438219 0.913836 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3487(3) 1.0873(3) -0.0008(2) 0.0281(6) Uani 1 1 d . . . . .
H9A H 0.293635 1.012627 -0.051141 0.042 Uiso 1 1 calc R U . . .
H9B H 0.429519 1.123209 -0.013501 0.042 Uiso 1 1 calc R U . . .
H9C H 0.307600 1.145106 -0.004684 0.042 Uiso 1 1 calc R U . . .
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'
Eu Eu -0.1578 3.6682 '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'
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
O49 Eu1 O55 120.11(7) . . ?
O49 Eu1 O56 75.21(7) . . ?
O49 Eu1 O11 84.95(7) . . ?
O49 Eu1 N17 147.03(7) . . ?
O49 Eu1 N29 147.26(7) . . ?
O50 Eu1 O49 72.47(7) . . ?
O50 Eu1 O52 114.69(7) . . ?
O50 Eu1 O55 74.34(7) . . ?
O50 Eu1 O56 139.06(7) . . ?
O50 Eu1 O11 79.54(7) . . ?
O50 Eu1 N17 140.43(7) . . ?
O50 Eu1 N29 81.09(7) . . ?
O52 Eu1 O49 79.05(7) . . ?
O52 Eu1 O55 71.68(7) . . ?
O52 Eu1 O56 82.46(7) . . ?
O52 Eu1 O11 153.60(7) . . ?
O52 Eu1 N17 82.18(7) . . ?
O52 Eu1 N29 130.73(7) . . ?
O55 Eu1 O56 145.37(7) . . ?
O55 Eu1 N17 78.30(7) . . ?
O55 Eu1 N29 68.58(7) . . ?
O56 Eu1 N17 75.64(7) . . ?
O56 Eu1 N29 116.80(7) . . ?
O11 Eu1 O55 134.71(7) . . ?
O11 Eu1 O56 73.17(7) . . ?
O11 Eu1 N17 101.01(7) . . ?
O11 Eu1 N29 71.33(7) . . ?
N29 Eu1 N17 62.40(7) . . ?
C10 O49 Eu1 135.02(17) . . ?
C13 O50 Eu1 135.94(18) . . ?
C19 C51 C12 121.6(2) . . ?
C42 C51 C12 119.3(2) . . ?
C42 C51 C19 119.1(2) . . ?
C23 O52 Eu1 137.02(17) . . ?
C54 C53 C25 120.0(2) . . ?
N17 C53 C54 122.2(2) . . ?
N17 C53 C25 117.8(2) . . ?
C53 C54 C12 118.5(2) . . ?
C53 C54 C28 118.7(2) . . ?
C12 C54 C28 122.6(2) . . ?
C1 O55 Eu1 137.38(18) . . ?
C37 O56 Eu1 131.31(17) . . ?
O49 C10 C38 125.1(3) . . ?
O49 C10 C7 116.1(3) . . ?
C38 C10 C7 118.8(3) . . ?
C34 O11 Eu1 132.60(18) . . ?
C54 C12 C51 120.3(2) . . ?
C24 C12 C51 121.4(2) . . ?
C24 C12 C54 118.2(2) . . ?
O50 C13 C38 125.1(2) . . ?
O50 C13 C44 115.7(3) . . ?
C38 C13 C44 119.2(2) . . ?
C28 C16 H16 119.4 . . ?
C28 C16 C33 121.2(2) . . ?
C33 C16 H16 119.4 . . ?
C53 N17 Eu1 120.52(16) . . ?
C21 N17 Eu1 121.04(17) . . ?
C21 N17 C53 118.0(2) . . ?
C32 C18 H18 120.0 . . ?
C32 C18 C8 120.1(3) . . ?
C8 C18 H18 120.0 . . ?
C51 C19 H19 119.8 . . ?
C51 C19 C32 120.3(3) . . ?
C32 C19 H19 119.8 . . ?
C30 C20 C27 121.3(2) . . ?
C2 C20 C27 119.9(2) . . ?
C2 C20 C30 118.8(2) . . ?
N17 C21 H21 118.2 . . ?
N17 C21 C24 123.6(2) . . ?
C24 C21 H21 118.2 . . ?
N29 C22 H22 118.1 . . ?
N29 C22 C36 123.8(2) . . ?
C36 C22 H22 118.1 . . ?
O52 C23 C31 125.2(3) . . ?
O52 C23 C4 115.9(2) . . ?
C31 C23 C4 118.9(2) . . ?
C12 C24 C21 119.5(2) . . ?
C12 C24 H24 120.3 . . ?
C21 C24 H24 120.3 . . ?
N29 C25 C53 117.6(2) . . ?
N29 C25 C33 122.5(2) . . ?
C33 C25 C53 119.9(2) . . ?
C33 C27 C20 121.9(2) . . ?
C36 C27 C20 120.8(2) . . ?
C36 C27 C33 117.4(2) . . ?
C54 C28 H28 119.3 . . ?
C16 C28 C54 121.4(2) . . ?
C16 C28 H28 119.3 . . ?
C22 N29 Eu1 120.28(17) . . ?
C22 N29 C25 117.7(2) . . ?
C25 N29 Eu1 121.30(16) . . ?
C20 C30 H30 119.7 . . ?
C6 C30 C20 120.5(3) . . ?
C6 C30 H30 119.7 . . ?
C23 C31 H31 118.2 . . ?
C23 C31 C1 123.7(3) . . ?
C1 C31 H31 118.2 . . ?
C18 C32 C19 120.1(3) . . ?
C18 C32 H32 120.0 . . ?
C19 C32 H32 120.0 . . ?
C25 C33 C16 118.7(2) . . ?
C25 C33 C27 118.5(2) . . ?
C27 C33 C16 122.8(2) . . ?
O11 C34 C3 125.0(3) . . ?
O11 C34 C9 116.3(2) . . ?
C3 C34 C9 118.7(2) . . ?
C47 C35 H35 120.1 . . ?
C47 C35 C2 119.8(3) . . ?
C2 C35 H35 120.1 . . ?
C22 C36 H36 119.9 . . ?
C27 C36 C22 120.1(2) . . ?
C27 C36 H36 119.9 . . ?
O56 C37 C3 124.9(3) . . ?
O56 C37 C5 116.9(2) . . ?
C3 C37 C5 118.2(2) . . ?
C10 C38 H38 117.9 . . ?
C13 C38 C10 124.1(3) . . ?
C13 C38 H38 117.9 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1 C40 H40A 109.5 . . ?
C1 C40 H40B 109.5 . . ?
C1 C40 H40C 109.5 . . ?
C51 C42 H42 119.7 . . ?
C51 C42 C8 120.7(3) . . ?
C8 C42 H42 119.7 . . ?
C13 C44 H44A 109.5 . . ?
C13 C44 H44B 109.5 . . ?
C13 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C35 C47 H47 120.0 . . ?
C6 C47 C35 120.1(3) . . ?
C6 C47 H47 120.0 . . ?
O55 C1 C31 124.8(3) . . ?
O55 C1 C40 116.2(3) . . ?
C31 C1 C40 119.0(3) . . ?
C20 C2 H2 119.7 . . ?
C35 C2 C20 120.7(3) . . ?
C35 C2 H2 119.7 . . ?
C34 C3 C37 125.4(3) . . ?
C34 C3 H3 117.3 . . ?
C37 C3 H3 117.3 . . ?
C23 C4 H4A 109.5 . . ?
C23 C4 H4B 109.5 . . ?
C23 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C37 C5 H5A 109.5 . . ?
C37 C5 H5B 109.5 . . ?
C37 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C30 C6 H6 119.9 . . ?
C47 C6 C30 120.1(3) . . ?
C47 C6 H6 119.9 . . ?
C10 C7 H7A 109.5 . . ?
C10 C7 H7B 109.5 . . ?
C10 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C18 C8 C42 119.8(3) . . ?
C18 C8 H8 120.1 . . ?
C42 C8 H8 120.1 . . ?
C34 C9 H9A 109.5 . . ?
C34 C9 H9B 109.5 . . ?
C34 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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 O49 2.3718(19) . ?
Eu1 O50 2.360(2) . ?
Eu1 O52 2.3623(19) . ?
Eu1 O55 2.380(2) . ?
Eu1 O56 2.3825(19) . ?
Eu1 O11 2.378(2) . ?
Eu1 N17 2.629(2) . ?
Eu1 N29 2.611(2) . ?
O49 C10 1.266(3) . ?
O50 C13 1.277(3) . ?
C51 C12 1.497(3) . ?
C51 C19 1.396(4) . ?
C51 C42 1.389(4) . ?
O52 C23 1.276(3) . ?
C53 C54 1.413(3) . ?
C53 N17 1.368(3) . ?
C53 C25 1.443(3) . ?
C54 C12 1.429(3) . ?
C54 C28 1.443(3) . ?
O55 C1 1.259(3) . ?
O56 C37 1.271(3) . ?
C10 C38 1.406(4) . ?
C10 C7 1.516(4) . ?
O11 C34 1.274(3) . ?
C12 C24 1.379(4) . ?
C13 C38 1.396(4) . ?
C13 C44 1.517(4) . ?
C16 H16 0.9500 . ?
C16 C28 1.357(4) . ?
C16 C33 1.442(4) . ?
N17 C21 1.332(3) . ?
C18 H18 0.9500 . ?
C18 C32 1.383(5) . ?
C18 C8 1.392(4) . ?
C19 H19 0.9500 . ?
C19 C32 1.398(4) . ?
C20 C27 1.485(4) . ?
C20 C30 1.402(4) . ?
C20 C2 1.398(4) . ?
C21 H21 0.9500 . ?
C21 C24 1.410(4) . ?
C22 H22 0.9500 . ?
C22 N29 1.328(3) . ?
C22 C36 1.396(4) . ?
C23 C31 1.400(4) . ?
C23 C4 1.519(4) . ?
C24 H24 0.9500 . ?
C25 N29 1.368(3) . ?
C25 C33 1.419(3) . ?
C27 C33 1.427(4) . ?
C27 C36 1.390(4) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C6 1.390(4) . ?
C31 H31 0.9500 . ?
C31 C1 1.409(4) . ?
C32 H32 0.9500 . ?
C34 C3 1.401(4) . ?
C34 C9 1.518(4) . ?
C35 H35 0.9500 . ?
C35 C47 1.392(5) . ?
C35 C2 1.393(4) . ?
C36 H36 0.9500 . ?
C37 C3 1.407(4) . ?
C37 C5 1.517(4) . ?
C38 H38 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C1 1.522(4) . ?
C42 H42 0.9500 . ?
C42 C8 1.396(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C6 1.389(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 O49 C10 C38 -16.4(5) . . . . ?
Eu1 O49 C10 C7 165.1(2) . . . . ?
Eu1 O50 C13 C38 3.5(4) . . . . ?
Eu1 O50 C13 C44 -177.87(19) . . . . ?
Eu1 O52 C23 C31 -6.7(4) . . . . ?
Eu1 O52 C23 C4 173.32(18) . . . . ?
Eu1 O55 C1 C31 3.6(5) . . . . ?
Eu1 O55 C1 C40 -174.3(2) . . . . ?
Eu1 O56 C37 C3 26.3(4) . . . . ?
Eu1 O56 C37 C5 -153.10(18) . . . . ?
Eu1 O11 C34 C3 -17.6(4) . . . . ?
Eu1 O11 C34 C9 161.48(19) . . . . ?
Eu1 N17 C21 C24 -172.1(2) . . . . ?
O49 C10 C38 C13 0.8(5) . . . . ?
O50 C13 C38 C10 5.6(5) . . . . ?
C51 C12 C24 C21 175.4(2) . . . . ?
C51 C19 C32 C18 0.5(5) . . . . ?
C51 C42 C8 C18 -1.2(4) . . . . ?
O52 C23 C31 C1 2.3(5) . . . . ?
C53 C54 C12 C51 -174.4(2) . . . . ?
C53 C54 C12 C24 1.5(4) . . . . ?
C53 C54 C28 C16 -0.1(4) . . . . ?
C53 N17 C21 C24 0.7(4) . . . . ?
C53 C25 N29 Eu1 5.5(3) . . . . ?
C53 C25 N29 C22 176.1(2) . . . . ?
C53 C25 C33 C16 0.0(4) . . . . ?
C53 C25 C33 C27 -177.8(2) . . . . ?
C54 C53 N17 Eu1 173.24(18) . . . . ?
C54 C53 N17 C21 0.4(4) . . . . ?
C54 C53 C25 N29 -178.4(2) . . . . ?
C54 C53 C25 C33 -0.4(4) . . . . ?
C54 C12 C24 C21 -0.5(4) . . . . ?
O56 C37 C3 C34 -3.7(5) . . . . ?
O11 C34 C3 C37 -0.9(5) . . . . ?
C12 C51 C19 C32 177.2(3) . . . . ?
C12 C51 C42 C8 -176.9(3) . . . . ?
C12 C54 C28 C16 -175.7(2) . . . . ?
N17 C53 C54 C12 -1.5(4) . . . . ?
N17 C53 C54 C28 -177.3(2) . . . . ?
N17 C53 C25 N29 -0.5(3) . . . . ?
N17 C53 C25 C33 177.4(2) . . . . ?
N17 C21 C24 C12 -0.7(4) . . . . ?
C19 C51 C12 C54 -71.8(3) . . . . ?
C19 C51 C12 C24 112.5(3) . . . . ?
C19 C51 C42 C8 1.2(4) . . . . ?
C20 C27 C33 C16 4.2(4) . . . . ?
C20 C27 C33 C25 -178.2(2) . . . . ?
C20 C27 C36 C22 177.8(3) . . . . ?
C20 C30 C6 C47 0.3(4) . . . . ?
C23 C31 C1 O55 -0.9(5) . . . . ?
C23 C31 C1 C40 177.0(3) . . . . ?
C25 C53 C54 C12 176.3(2) . . . . ?
C25 C53 C54 C28 0.5(4) . . . . ?
C25 C53 N17 Eu1 -4.6(3) . . . . ?
C25 C53 N17 C21 -177.4(2) . . . . ?
C27 C20 C30 C6 180.0(2) . . . . ?
C27 C20 C2 C35 179.5(3) . . . . ?
C28 C54 C12 C51 1.2(4) . . . . ?
C28 C54 C12 C24 177.1(2) . . . . ?
C28 C16 C33 C25 0.4(4) . . . . ?
C28 C16 C33 C27 178.1(3) . . . . ?
N29 C22 C36 C27 0.6(4) . . . . ?
N29 C25 C33 C16 177.8(2) . . . . ?
N29 C25 C33 C27 0.1(4) . . . . ?
C30 C20 C27 C33 56.8(4) . . . . ?
C30 C20 C27 C36 -123.3(3) . . . . ?
C30 C20 C2 C35 -0.9(4) . . . . ?
C32 C18 C8 C42 0.8(5) . . . . ?
C33 C16 C28 C54 -0.4(4) . . . . ?
C33 C25 N29 Eu1 -172.42(17) . . . . ?
C33 C25 N29 C22 -1.9(4) . . . . ?
C33 C27 C36 C22 -2.3(4) . . . . ?
C35 C47 C6 C30 -0.6(5) . . . . ?
C36 C22 N29 Eu1 172.2(2) . . . . ?
C36 C22 N29 C25 1.5(4) . . . . ?
C36 C27 C33 C16 -175.7(2) . . . . ?
C36 C27 C33 C25 2.0(4) . . . . ?
C42 C51 C12 C54 106.3(3) . . . . ?
C42 C51 C12 C24 -69.5(3) . . . . ?
C42 C51 C19 C32 -0.8(4) . . . . ?
C44 C13 C38 C10 -173.0(3) . . . . ?
C47 C35 C2 C20 0.6(5) . . . . ?
C2 C20 C27 C33 -123.6(3) . . . . ?
C2 C20 C27 C36 56.2(4) . . . . ?
C2 C20 C30 C6 0.4(4) . . . . ?
C2 C35 C47 C6 0.2(5) . . . . ?
C4 C23 C31 C1 -177.7(3) . . . . ?
C5 C37 C3 C34 175.7(3) . . . . ?
C7 C10 C38 C13 179.3(3) . . . . ?
C8 C18 C32 C19 -0.5(5) . . . . ?
C9 C34 C3 C37 -180.0(3) . . . . ?
