#------------------------------------------------------------------------------
#$Date: 2023-02-20 11:59:54 +0200 (Mon, 20 Feb 2023) $
#$Revision: 280990 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712293.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_7712293
loop_
_publ_author_name
'Hay, Moya A.'
'Gable, Robert W.'
'Boskovic, Colette'
_publ_section_title
;
 Modulating the electronic properties of divalent lanthanoid complexes
 with subtle ligand tuning
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03782C
_journal_year                    2023
_chemical_formula_moiety
'1.56(C26.918 H30.763 Eu0.641 N5.127), 2(C24 H20 B)'
_chemical_formula_sum            'C90 H88 B2 Eu N8'
_chemical_formula_weight         1455.26
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-11 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                104.24(3)
_cell_angle_beta                 110.37(3)
_cell_angle_gamma                108.29(3)
_cell_formula_units_Z            1
_cell_length_a                   10.940(3)
_cell_length_b                   13.650(3)
_cell_length_c                   14.736(4)
_cell_measurement_reflns_used    66025
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      32.261
_cell_measurement_theta_min      1.223
_cell_volume                     1796.0(12)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.743
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.743
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32556
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.150
_diffrn_reflns_theta_min         1.608
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             757
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.022
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9390
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0576P)²+0.9474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9345
_reflns_number_total             9390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03782c2.cif
_cod_data_source_block           3-Eu
_cod_original_cell_volume        1795.9(9)
_cod_database_code               7712293
_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.
;
_exptl_absorpt_special_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
;
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_olex2_refinement_description
;
1. Shared sites
{Eu1A, Eu1}
2. Others
 Fixed Uiso: H1A(0.034) H1B(0.034) H3(0.035) H4(0.035) H5(0.035) H7A(0.06)
 H7B(0.06) H7C(0.06) H8A(0.034) H8B(0.034) H10(0.053) H11(0.039) H12(0.039)
 H14A(0.078) H14B(0.078) H14C(0.078) H15A(0.036) H15B(0.036) H17(0.057)
 H18(0.052) H19(0.047) H21A(0.07) H21B(0.07) H21C(0.07) H1AA(0.035) H1AB(0.035)
 H3A(0.035) H4A(0.035) H5A(0.035) H7AA(0.06) H7AB(0.06) H7AC(0.06) H8AA(0.036)
 H8AB(0.036) H10A(0.053) H11A(0.039) H12A(0.039) H14D(0.078) H14E(0.078)
 H14F(0.078) H15C(0.036) H15D(0.036) H17A(0.057) H18A(0.052) H19A(0.047)
 H21D(0.07) H21E(0.07) H21F(0.07) H23(0.041) H24(0.047) H25(0.047) H26(0.052)
 H27(0.046) H29(0.039) H30(0.045) H31(0.045) H32(0.043) H33(0.04) H35(0.034)
 H36(0.037) H37(0.037) H38(0.036) H39(0.033) H41(0.038) H42(0.044) H43(0.046)
 H44(0.046) H45(0.041)
 Fixed X: Eu1(0.5) H1A(0.854229) H1B(0.821282) H3(1.011093) H4(1.091275)
 H5(0.996925) H7A(0.738068) H7B(0.708544) H7C(0.860605) H8A(0.662855)
 H8B(0.498784) H10(0.722057) H11(0.687488) H12(0.553585) H14A(0.373312)
 H14B(0.372913) H14C(0.4996) H15A(0.654983) H15B(0.676465) H17(0.467858)
 H18(0.234344) H19(0.09657) H21A(0.116741) H21B(0.071358) H21C(0.21536)
 Eu1A(0.5) H1AA(0.667016) H1AB(0.794146) H3A(0.994977) H4A(1.133765)
 H5A(1.022274) H7AA(0.692902) H7AB(0.768831) H7AC(0.852853) H8AA(0.815553)
 H8AB(0.767417) H10A(0.716559) H11A(0.646417) H12A(0.520766) H14D(0.451967)
 H14E(0.322175) H14F(0.452535) H15C(0.484978) H15D(0.591317) H17A(0.451894)
 H18A(0.261613) H19A(0.117849) H21D(0.185508) H21E(0.05961) H21F(0.188019)
 H23(0.174816) H24(0.33152) H25(0.337569) H26(0.17949) H27(0.027699)
 H29(0.275577) H30(0.436368) H31(0.376313) H32(0.154677) H33(-0.00234) H35(-
 0.033622) H36(-0.1938) H37(-0.382049) H38(-0.404609) H39(-0.237513) H41(-
 0.303856) H42(-0.420623) H43(-0.288642) H44(-0.038986) H45(0.07705)
 Fixed Y: Eu1(0.5) H1A(0.839617) H1B(0.751146) H3(0.825962) H4(0.715366)
 H5(0.522892) H7A(0.379161) H7B(0.352019) H7C(0.370888) H8A(0.865096)
 H8B(0.772221) H10(0.9042) H11(0.847398) H12(0.655589) H14A(0.470528)
 H14B(0.444725) H14C(0.445256) H15A(0.840129) H15B(0.737735) H17(0.847582)
 H18(0.764827) H19(0.570645) H21A(0.407841) H21B(0.398383) H21C(0.388111)
 Eu1A(0.5) H1AA(0.739759) H1AB(0.837401) H3A(0.823581) H4A(0.724077)
 H5A(0.529494) H7AA(0.386437) H7AB(0.361337) H7AC(0.394733) H8AA(0.766759)
 H8AB(0.86629) H10A(0.909467) H11A(0.854552) H12A(0.664177) H14D(0.475168)
 H14E(0.464688) H14F(0.441862) H15C(0.776913) H15D(0.859569) H17A(0.861399)
 H18A(0.759836) H19A(0.570078) H21D(0.404648) H21E(0.405188) H21F(0.382882)
 H23(0.360423) H24(0.549831) H25(0.648703) H26(0.553689) H27(0.362493)
 H29(0.279579) H30(0.199755) H31(0.018027) H32(-0.08179) H33(0.000094)
 H35(0.048706) H36(-0.022004) H37(0.031337) H38(0.158261) H39(0.234896)
 H41(0.113195) H42(0.071972) H43(0.089285) H44(0.142138) H45(0.18477)
 Fixed Z: Eu1(0.5) H1A(0.703067) H1B(0.593456) H3(0.848098) H4(0.934013)
 H5(0.834902) H7A(0.565961) H7B(0.658061) H7C(0.658261) H8A(0.591119)
 H8B(0.538555) H10(0.461193) H11(0.28647) H12(0.175871) H14A(0.147384)
 H14B(0.247527) H14C(0.216693) H15A(0.738409) H15B(0.763857) H17(0.774434)
 H18(0.758304) H19(0.658894) H21A(0.470556) H21B(0.561363) H21C(0.567045)
 Eu1A(0.5) H1AA(0.76452) H1AB(0.764283) H3A(0.875323) H4A(0.912471)
 H5A(0.81067) H7AA(0.569128) H7AB(0.669323) H7AC(0.603689) H8AA(0.596778)
 H8AB(0.612774) H10A(0.463121) H11A(0.282094) H12A(0.173009) H14D(0.156921)
 H14E(0.186513) H14F(0.253829) H15C(0.543844) H15D(0.66528) H17A(0.759916)
 H18A(0.789481) H19A(0.684759) H21D(0.49693) H21E(0.528386) H21F(0.59929)
 H23(0.758603) H24(0.855184) H25(1.011986) H26(1.067971) H27(0.974137)
 H29(0.960002) H30(1.002272) H31(0.892041) H32(0.737955) H33(0.692951)
 H35(0.897773) H36(0.961544) H37(0.944495) H38(0.865368) H39(0.808884)
 H41(0.64776) H42(0.468496) H43(0.372368) H44(0.45929) H45(0.638092)
;
_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 0.500000 0.500000 0.500000 0.02570(5) Uani 0.641(2) 2 d DS . P A 1
N1 N 0.6447(7) 0.7241(5) 0.6171(4) 0.0260(15) Uani 0.641(2) 1 d D U P A 1
N2 N 0.7919(3) 0.5794(2) 0.6564(2) 0.0259(5) Uani 0.641(2) 1 d D . P A 1
N3 N 0.5376(10) 0.6364(5) 0.3879(5) 0.0342(15) Uani 0.641(2) 1 d D . P A 1
N4 N 0.3806(4) 0.5946(3) 0.6214(2) 0.0289(6) Uani 0.641(2) 1 d D . P A 1
C1 C 0.8007(3) 0.7591(3) 0.6545(2) 0.0281(6) Uani 0.641(2) 1 d D U P A 1
H1A H 0.854229 0.839617 0.703067 0.034 Uiso 0.641(2) 1 calc R U P A 1
H1B H 0.821282 0.751146 0.593456 0.034 Uiso 0.641(2) 1 calc R U P A 1
C2 C 0.8555(3) 0.6914(3) 0.7110(2) 0.0256(5) Uani 0.641(2) 1 d D . P A 1
C3 C 0.9685(6) 0.7464(6) 0.8129(4) 0.0292(9) Uani 0.641(2) 1 d D . P A 1
H3 H 1.011093 0.825962 0.848098 0.035 Uiso 0.641(2) 1 calc R U P A 1
C4 C 1.0182(7) 0.6816(7) 0.8626(6) 0.0293(11) Uani 0.641(2) 1 d D . P A 1
H4 H 1.091275 0.715366 0.934013 0.035 Uiso 0.641(2) 1 calc R U P A 1
C5 C 0.9584(6) 0.5674(6) 0.8052(5) 0.0293(10) Uani 0.641(2) 1 d D . P A 1
H5 H 0.996925 0.522892 0.834902 0.035 Uiso 0.641(2) 1 calc R U P A 1
C6 C 0.8424(12) 0.5169(7) 0.7047(8) 0.0257(14) Uani 0.641(2) 1 d D . P A 1
C7 C 0.7823(14) 0.3943(7) 0.6413(9) 0.0399(18) Uani 0.641(2) 1 d D . P A 1
H7A H 0.738068 0.379161 0.565961 0.060 Uiso 0.641(2) 1 calc R U P A 1
H7B H 0.708544 0.352019 0.658061 0.060 Uiso 0.641(2) 1 calc R U P A 1
H7C H 0.860605 0.370888 0.658261 0.060 Uiso 0.641(2) 1 calc R U P A 1
C8 C 0.5982(3) 0.7835(3) 0.5512(2) 0.0281(5) Uani 0.641(2) 1 d D U P A 1
H8A H 0.662855 0.865096 0.591119 0.034 Uiso 0.641(2) 1 calc R U P A 1
H8B H 0.498784 0.772221 0.538555 0.034 Uiso 0.641(2) 1 calc R U P A 1
C9 C 0.5983(3) 0.7474(3) 0.4460(3) 0.0275(6) Uani 0.641(2) 1 d D . P A 1
C10 C 0.6652(15) 0.8274(8) 0.4136(8) 0.0439(7) Uani 0.641(2) 1 d D . P A 1
H10 H 0.722057 0.904200 0.461193 0.053 Uiso 0.641(2) 1 calc R U P A 1
C11 C 0.6481(8) 0.7939(7) 0.3116(7) 0.0321(11) Uani 0.641(2) 1 d D . P A 1
H11 H 0.687488 0.847398 0.286470 0.039 Uiso 0.641(2) 1 calc R U P A 1
C12 C 0.5722(7) 0.6809(7) 0.2475(7) 0.0322(11) Uani 0.641(2) 1 d D . P A 1
H12 H 0.553585 0.655589 0.175871 0.039 Uiso 0.641(2) 1 calc R U P A 1
C13 C 0.5228(16) 0.6037(8) 0.2882(6) 0.0313(17) Uani 0.641(2) 1 d D . P A 1
C14 C 0.434(2) 0.4803(9) 0.2189(12) 0.0519(15) Uani 0.641(2) 1 d D . P A 1
H14A H 0.373312 0.470528 0.147384 0.078 Uiso 0.641(2) 1 calc R U P A 1
H14B H 0.372913 0.444725 0.247527 0.078 Uiso 0.641(2) 1 calc R U P A 1
H14C H 0.499600 0.445256 0.216693 0.078 Uiso 0.641(2) 1 calc R U P A 1
C15 C 0.6189(3) 0.7574(3) 0.7090(2) 0.0301(6) Uani 0.641(2) 1 d D U P A 1
H15A H 0.654983 0.840129 0.738409 0.036 Uiso 0.641(2) 1 calc R U P A 1
H15B H 0.676465 0.737735 0.763857 0.036 Uiso 0.641(2) 1 calc R U P A 1
C16 C 0.4620(3) 0.7034(3) 0.6857(2) 0.0292(5) Uani 0.641(2) 1 d D . P A 1
C17 C 0.4085(12) 0.7692(9) 0.7342(8) 0.0476(18) Uani 0.641(2) 1 d D . P A 1
H17 H 0.467858 0.847582 0.774434 0.057 Uiso 0.641(2) 1 calc R U P A 1
C18 C 0.2708(15) 0.7215(11) 0.7242(11) 0.0433(18) Uani 0.641(2) 1 d D . P A 1
H18 H 0.234344 0.764827 0.758304 0.052 Uiso 0.641(2) 1 calc R U P A 1
C19 C 0.1887(11) 0.6084(10) 0.6629(7) 0.0391(15) Uani 0.641(2) 1 d D . P A 1
H19 H 0.096570 0.570645 0.658894 0.047 Uiso 0.641(2) 1 calc R U P A 1
C20 C 0.2390(10) 0.5492(8) 0.6068(8) 0.0316(14) Uani 0.641(2) 1 d D . P A 1
C21 C 0.1533(18) 0.4253(9) 0.5463(15) 0.0469(16) Uani 0.641(2) 1 d D . P A 1
H21A H 0.116741 0.407841 0.470556 0.070 Uiso 0.641(2) 1 calc R U P A 1
H21B H 0.071358 0.398383 0.561363 0.070 Uiso 0.641(2) 1 calc R U P A 1
H21C H 0.215360 0.388111 0.567045 0.070 Uiso 0.641(2) 1 calc R U P A 1
Eu1A Eu 0.500000 0.500000 0.500000 0.02570(5) Uani 0.359(2) 2 d DS . P A 2
N1A N 0.6350(12) 0.7272(9) 0.6171(9) 0.026(3) Uani 0.359(2) 1 d D U P A 2
N2A N 0.7640(6) 0.5849(5) 0.6793(4) 0.0259(5) Uani 0.359(2) 1 d D . P A 2
N3A N 0.565(2) 0.6394(9) 0.3946(9) 0.0342(15) Uani 0.359(2) 1 d D . P A 2
N4A N 0.3512(7) 0.6079(6) 0.5963(5) 0.0289(6) Uani 0.359(2) 1 d D . P A 2
C1A C 0.7291(6) 0.7557(5) 0.7295(4) 0.0292(10) Uani 0.359(2) 1 d D U P A 2
H1AA H 0.667016 0.739759 0.764520 0.035 Uiso 0.359(2) 1 calc R U P A 2
H1AB H 0.794146 0.837401 0.764283 0.035 Uiso 0.359(2) 1 calc R U P A 2
C2A C 0.8206(5) 0.6926(4) 0.7464(4) 0.0256(5) Uani 0.359(2) 1 d D . P A 2
C3A C 0.9570(12) 0.7463(12) 0.8320(8) 0.0292(9) Uani 0.359(2) 1 d D . P A 2
H3A H 0.994977 0.823581 0.875323 0.035 Uiso 0.359(2) 1 calc R U P A 2
C4A C 1.0386(15) 0.6878(13) 0.8550(13) 0.0293(11) Uani 0.359(2) 1 d D . P A 2
H4A H 1.133765 0.724077 0.912471 0.035 Uiso 0.359(2) 1 calc R U P A 2
C5A C 0.9767(13) 0.5752(12) 0.7912(10) 0.0293(10) Uani 0.359(2) 1 d D . P A 2
H5A H 1.022274 0.529494 0.810670 0.035 Uiso 0.359(2) 1 calc R U P A 2
C6A C 0.848(2) 0.5287(14) 0.6991(16) 0.0257(14) Uani 0.359(2) 1 d D . P A 2
C7A C 0.785(3) 0.4074(14) 0.6293(18) 0.0399(18) Uani 0.359(2) 1 d D . P A 2
H7AA H 0.692902 0.386437 0.569128 0.060 Uiso 0.359(2) 1 calc R U P A 2
H7AB H 0.768831 0.361337 0.669323 0.060 Uiso 0.359(2) 1 calc R U P A 2
H7AC H 0.852853 0.394733 0.603689 0.060 Uiso 0.359(2) 1 calc R U P A 2
C8A C 0.7308(6) 0.7839(5) 0.5774(4) 0.0298(10) Uani 0.359(2) 1 d D U P A 2
H8AA H 0.815553 0.766759 0.596778 0.036 Uiso 0.359(2) 1 calc R U P A 2
H8AB H 0.767417 0.866290 0.612774 0.036 Uiso 0.359(2) 1 calc R U P A 2
C9A C 0.6564(6) 0.7492(5) 0.4585(5) 0.0275(6) Uani 0.359(2) 1 d D . P A 2
C10A C 0.673(3) 0.8322(15) 0.4177(15) 0.0439(7) Uani 0.359(2) 1 d D . P A 2
H10A H 0.716559 0.909467 0.463121 0.053 Uiso 0.359(2) 1 calc R U P A 2
C11A C 0.6255(18) 0.7998(15) 0.3107(14) 0.0321(11) Uani 0.359(2) 1 d D . P A 2
H11A H 0.646417 0.854552 0.282094 0.039 Uiso 0.359(2) 1 calc R U P A 2
C12A C 0.5480(17) 0.6883(15) 0.2463(13) 0.0322(11) Uani 0.359(2) 1 d D . P A 2
H12A H 0.520766 0.664177 0.173009 0.039 Uiso 0.359(2) 1 calc R U P A 2
C13A C 0.509(3) 0.6096(14) 0.2884(11) 0.0313(17) Uani 0.359(2) 1 d D . P A 2
C14A C 0.427(4) 0.4872(17) 0.215(2) 0.0519(15) Uani 0.359(2) 1 d D . P A 2
H14D H 0.451967 0.475168 0.156921 0.078 Uiso 0.359(2) 1 calc R U P A 2
H14E H 0.322175 0.464688 0.186513 0.078 Uiso 0.359(2) 1 calc R U P A 2
H14F H 0.452535 0.441862 0.253829 0.078 Uiso 0.359(2) 1 calc R U P A 2
C15A C 0.5346(6) 0.7795(5) 0.6155(4) 0.0301(10) Uani 0.359(2) 1 d D U P A 2
H15C H 0.484978 0.776913 0.543844 0.036 Uiso 0.359(2) 1 calc R U P A 2
H15D H 0.591317 0.859569 0.665280 0.036 Uiso 0.359(2) 1 calc R U P A 2
C16A C 0.4219(6) 0.7209(5) 0.6454(4) 0.0292(5) Uani 0.359(2) 1 d D . P A 2
C17A C 0.396(2) 0.7824(17) 0.7217(15) 0.0476(18) Uani 0.359(2) 1 d D . P A 2
H17A H 0.451894 0.861399 0.759916 0.057 Uiso 0.359(2) 1 calc R U P A 2
C18A C 0.284(3) 0.722(2) 0.739(2) 0.0433(18) Uani 0.359(2) 1 d D . P A 2
H18A H 0.261613 0.759836 0.789481 0.052 Uiso 0.359(2) 1 calc R U P A 2
C19A C 0.205(2) 0.608(2) 0.6822(16) 0.0391(15) Uani 0.359(2) 1 d D . P A 2
H19A H 0.117849 0.570078 0.684759 0.047 Uiso 0.359(2) 1 calc R U P A 2
C20A C 0.250(2) 0.5478(15) 0.6216(19) 0.0316(14) Uani 0.359(2) 1 d D . P A 2
C21A C 0.163(3) 0.4246(17) 0.556(3) 0.0469(16) Uani 0.359(2) 1 d D . P A 2
H21D H 0.185508 0.404648 0.496930 0.070 Uiso 0.359(2) 1 calc R U P A 2
H21E H 0.059610 0.405188 0.528386 0.070 Uiso 0.359(2) 1 calc R U P A 2
H21F H 0.188019 0.382882 0.599290 0.070 Uiso 0.359(2) 1 calc R U P A 2
C22 C 0.0832(2) 0.33638(17) 0.85549(16) 0.0283(4) Uani 1 1 d . . . . .
C23 C 0.1761(2) 0.3982(2) 0.82261(18) 0.0342(4) Uani 1 1 d . . . . .
H23 H 0.174816 0.360423 0.758603 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2695(2) 0.5121(2) 0.8799(2) 0.0390(5) Uani 1 1 d . . . . .
H24 H 0.331520 0.549831 0.855184 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2731(2) 0.5710(2) 0.9723(2) 0.0392(5) Uani 1 1 d . . . . .
H25 H 0.337569 0.648703 1.011986 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1807(2) 0.5143(2) 1.0057(2) 0.0436(6) Uani 1 1 d . . . . .
H26 H 0.179490 0.553689 1.067971 0.052 Uiso 1 1 calc R U . . .
C27 C 0.0890(2) 0.3994(2) 0.94856(19) 0.0382(5) Uani 1 1 d . . . . .
H27 H 0.027699 0.362493 0.974137 0.046 Uiso 1 1 calc R U . . .
C28 C 0.1157(2) 0.14854(17) 0.82233(17) 0.0282(4) Uani 1 1 d . . . . .
C29 C 0.2496(2) 0.2059(2) 0.91391(18) 0.0326(4) Uani 1 1 d . . . . .
H29 H 0.275577 0.279579 0.960002 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3463(2) 0.1582(2) 0.93968(19) 0.0371(5) Uani 1 1 d . . . . .
H30 H 0.436368 0.199755 1.002272 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3113(3) 0.0508(2) 0.8744(2) 0.0375(5) Uani 1 1 d . . . . .
H31 H 0.376313 0.018027 0.892041 0.045 Uiso 1 1 calc R U . . .
C32 C 0.1804(3) -0.0078(2) 0.7832(2) 0.0362(4) Uani 1 1 d . . . . .
H32 H 0.154677 -0.081790 0.737955 0.043 Uiso 1 1 calc R U . . .
C33 C 0.0857(2) 0.04111(19) 0.75716(19) 0.0330(4) Uani 1 1 d . . . . .
H33 H -0.002340 0.000094 0.692951 0.040 Uiso 1 1 calc R U . . .
C34 C -0.11656(19) 0.14879(16) 0.84386(15) 0.0263(3) Uani 1 1 d . . . . .
C35 C -0.1081(2) 0.07230(18) 0.89119(15) 0.0280(4) Uani 1 1 d . . . . .
H35 H -0.033622 0.048706 0.897773 0.034 Uiso 1 1 calc R U . . .
C36 C -0.2044(2) 0.02908(19) 0.92920(16) 0.0307(4) Uani 1 1 d . . . . .
H36 H -0.193800 -0.022004 0.961544 0.037 Uiso 1 1 calc R U . . .
C37 C -0.3155(2) 0.06099(19) 0.91958(16) 0.0309(4) Uani 1 1 d . . . . .
H37 H -0.382049 0.031337 0.944495 0.037 Uiso 1 1 calc R U . . .
C38 C -0.3283(2) 0.13664(18) 0.87317(16) 0.0297(4) Uani 1 1 d . . . . .
H38 H -0.404609 0.158261 0.865368 0.036 Uiso 1 1 calc R U . . .
C39 C -0.2291(2) 0.18102(18) 0.83794(15) 0.0278(3) Uani 1 1 d . . . . .
H39 H -0.237513 0.234896 0.808884 0.033 Uiso 1 1 calc R U . . .
C40 C -0.0974(2) 0.15850(17) 0.66713(16) 0.0279(3) Uani 1 1 d . . . . .
C41 C -0.2479(2) 0.12132(18) 0.61083(17) 0.0316(4) Uani 1 1 d . . . . .
H41 H -0.303856 0.113195 0.647760 0.038 Uiso 1 1 calc R U . . .
C42 C -0.3188(2) 0.0958(2) 0.50291(18) 0.0367(4) Uani 1 1 d . . . . .
H42 H -0.420623 0.071972 0.468496 0.044 Uiso 1 1 calc R U . . .
C43 C -0.2413(3) 0.1049(2) 0.44544(18) 0.0381(4) Uani 1 1 d . . . . .
H43 H -0.288642 0.089285 0.372368 0.046 Uiso 1 1 calc R U . . .
C44 C -0.0935(3) 0.1374(2) 0.49743(19) 0.0380(5) Uani 1 1 d . . . . .
H44 H -0.038986 0.142138 0.459290 0.046 Uiso 1 1 calc R U . . .
C45 C -0.0244(2) 0.16307(19) 0.60488(18) 0.0339(4) Uani 1 1 d . . . . .
H45 H 0.077050 0.184770 0.638092 0.041 Uiso 1 1 calc R U . . .
B1 B -0.0062(2) 0.19831(19) 0.79601(18) 0.0267(4) 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'
B B 0.0013 0.0007 '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'
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
N1 Eu1 N1 180.0 . 2_666 ?
N1 Eu1 N2 115.80(15) . 2_666 ?
N1 Eu1 N2 64.20(15) . . ?
N1 Eu1 N2 115.80(15) 2_666 . ?
N1 Eu1 N2 64.20(15) 2_666 2_666 ?
N1 Eu1 N3 115.76(17) . 2_666 ?
N1 Eu1 N3 64.24(17) 2_666 2_666 ?
N1 Eu1 N3 64.24(17) . . ?
N1 Eu1 N3 115.76(17) 2_666 . ?
N1 Eu1 N4 116.91(16) 2_666 . ?
N1 Eu1 N4 116.91(16) . 2_666 ?
N1 Eu1 N4 63.09(16) . . ?
N1 Eu1 N4 63.09(16) 2_666 2_666 ?
N2 Eu1 N2 180.00(13) 2_666 . ?
N3 Eu1 N2 101.44(19) . . ?
N3 Eu1 N2 101.45(19) 2_666 2_666 ?
N3 Eu1 N2 78.56(19) 2_666 . ?
N3 Eu1 N2 78.55(19) . 2_666 ?
N3 Eu1 N3 180.0 2_666 . ?
N3 Eu1 N4 103.0(2) 2_666 2_666 ?
N3 Eu1 N4 103.0(2) . . ?
N3 Eu1 N4 77.0(2) 2_666 . ?
N3 Eu1 N4 77.0(2) . 2_666 ?
N4 Eu1 N2 101.69(9) 2_666 2_666 ?
N4 Eu1 N2 101.69(9) . . ?
N4 Eu1 N2 78.31(9) 2_666 . ?
N4 Eu1 N2 78.31(9) . 2_666 ?
N4 Eu1 N4 180.0 . 2_666 ?
C1 N1 Eu1 109.0(3) . . ?
C1 N1 C8 108.9(4) . . ?
C1 N1 C15 108.6(4) . . ?
C8 N1 Eu1 109.3(3) . . ?
C8 N1 C15 108.2(4) . . ?
C15 N1 Eu1 112.7(3) . . ?
C2 N2 Eu1 111.9(2) . . ?
C2 N2 C6 117.7(4) . . ?
C6 N2 Eu1 124.5(5) . . ?
C9 N3 Eu1 114.8(3) . . ?
C9 N3 C13 117.5(5) . . ?
C13 N3 Eu1 126.8(5) . . ?
C16 N4 Eu1 115.1(2) . . ?
C16 N4 C20 115.9(5) . . ?
C20 N4 Eu1 127.6(5) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 113.0(3) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N2 C2 C1 116.6(3) . . ?
N2 C2 C3 123.9(4) . . ?
C3 C2 C1 119.5(4) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(6) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(7) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(6) . . ?
C6 C5 H5 119.7 . . ?
N2 C6 C5 121.2(6) . . ?
N2 C6 C7 118.0(7) . . ?
C5 C6 C7 120.4(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
N1 C8 C9 115.2(3) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
N3 C9 C8 117.4(4) . . ?
N3 C9 C10 122.0(6) . . ?
C10 C9 C8 120.5(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(8) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.1(7) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(7) . . ?
C13 C12 H12 120.1 . . ?
N3 C13 C12 122.2(7) . . ?
N3 C13 C14 116.6(8) . . ?
C12 C13 C14 120.9(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
N1 C15 C16 114.6(3) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
N4 C16 C15 118.8(3) . . ?
N4 C16 C17 122.7(6) . . ?
C17 C16 C15 118.5(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(8) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 121.5 . . ?
C19 C18 C17 116.9(9) . . ?
C19 C18 H18 121.5 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(8) . . ?
C20 C19 H19 119.8 . . ?
N4 C20 C21 116.2(8) . . ?
C19 C20 N4 122.5(7) . . ?
C19 C20 C21 119.8(9) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1A Eu1A N2A 117.1(3) 2_666 . ?
N1A Eu1A N2A 62.9(3) . . ?
N1A Eu1A N3A 63.4(3) . . ?
N1A Eu1A N3A 116.6(3) 2_666 . ?
N1A Eu1A N4A 60.3(3) . . ?
N1A Eu1A N4A 60.3(3) 2_666 2_666 ?
N1A Eu1A N4A 119.7(3) . 2_666 ?
N1A Eu1A N4A 119.7(3) 2_666 . ?
N2A Eu1A N2A 180.0 2_666 . ?
N2A Eu1A N3A 77.3(4) 2_666 . ?
N2A Eu1A N3A 102.7(4) . . ?
N2A Eu1A N4A 81.14(16) 2_666 . ?
N2A Eu1A N4A 98.86(16) 2_666 2_666 ?
N2A Eu1A N4A 81.15(16) . 2_666 ?
N2A Eu1A N4A 98.85(16) . . ?
N3A Eu1A N4A 98.5(4) . . ?
N3A Eu1A N4A 98.5(4) 2_666 2_666 ?
N3A Eu1A N4A 81.5(4) . 2_666 ?
N3A Eu1A N4A 81.5(4) 2_666 . ?
N4A Eu1A N4A 180.0 2_666 . ?
C1A N1A Eu1A 111.7(6) . . ?
C8A N1A Eu1A 109.5(6) . . ?
C8A N1A C1A 106.5(7) . . ?
C8A N1A C15A 107.6(8) . . ?
C15A N1A Eu1A 114.4(6) . . ?
C15A N1A C1A 106.8(7) . . ?
C2A N2A Eu1A 117.8(4) . . ?
C2A N2A C6A 117.1(8) . . ?
C6A N2A Eu1A 124.7(7) . . ?
C9A N3A Eu1A 114.9(6) . . ?
C9A N3A C13A 117.8(10) . . ?
C13A N3A Eu1A 127.1(9) . . ?
C16A N4A Eu1A 114.9(4) . . ?
C16A N4A C20A 120.2(9) . . ?
C20A N4A Eu1A 121.1(9) . . ?
N1A C1A H1AA 108.7 . . ?
N1A C1A H1AB 108.7 . . ?
N1A C1A C2A 114.4(6) . . ?
H1AA C1A H1AB 107.6 . . ?
C2A C1A H1AA 108.7 . . ?
C2A C1A H1AB 108.7 . . ?
N2A C2A C1A 118.6(5) . . ?
N2A C2A C3A 122.6(8) . . ?
C3A C2A C1A 118.8(7) . . ?
C2A C3A H3A 119.9 . . ?
C2A C3A C4A 120.2(12) . . ?
C4A C3A H3A 119.9 . . ?
C3A C4A H4A 121.3 . . ?
C5A C4A C3A 117.5(13) . . ?
C5A C4A H4A 121.3 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 119.9(12) . . ?
C6A C5A H5A 120.0 . . ?
N2A C6A C5A 121.5(12) . . ?
N2A C6A C7A 118.3(13) . . ?
C5A C6A C7A 119.2(13) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N1A C8A H8AA 108.9 . . ?
N1A C8A H8AB 108.9 . . ?
N1A C8A C9A 113.5(6) . . ?
H8AA C8A H8AB 107.7 . . ?
C9A C8A H8AA 108.9 . . ?
C9A C8A H8AB 108.9 . . ?
N3A C9A C8A 119.3(6) . . ?
N3A C9A C10A 121.1(10) . . ?
C10A C9A C8A 119.3(9) . . ?
C9A C10A H10A 120.6 . . ?
C11A C10A C9A 118.8(14) . . ?
C11A C10A H10A 120.6 . . ?
C10A C11A H11A 120.4 . . ?
C12A C11A C10A 119.1(14) . . ?
C12A C11A H11A 120.4 . . ?
C11A C12A H12A 120.1 . . ?
C11A C12A C13A 119.7(13) . . ?
C13A C12A H12A 120.1 . . ?
N3A C13A C12A 121.3(13) . . ?
N3A C13A C14A 119.7(16) . . ?
C12A C13A C14A 117.9(15) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N1A C15A H15C 109.2 . . ?
N1A C15A H15D 109.2 . . ?
N1A C15A C16A 112.2(6) . . ?
H15C C15A H15D 107.9 . . ?
C16A C15A H15C 109.2 . . ?
C16A C15A H15D 109.2 . . ?
N4A C16A C15A 116.6(5) . . ?
N4A C16A C17A 122.5(10) . . ?
C17A C16A C15A 120.9(10) . . ?
C16A C17A H17A 121.7 . . ?
C18A C17A C16A 116.6(15) . . ?
C18A C17A H17A 121.7 . . ?
C17A C18A H18A 119.8 . . ?
C19A C18A C17A 120.3(16) . . ?
C19A C18A H18A 119.8 . . ?
C18A C19A H19A 119.4 . . ?
C18A C19A C20A 121.1(15) . . ?
C20A C19A H19A 119.4 . . ?
N4A C20A C19A 117.2(13) . . ?
N4A C20A C21A 117.4(16) . . ?
C19A C20A C21A 122.4(16) . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23 C22 B1 121.09(18) . . ?
C27 C22 C23 114.7(2) . . ?
C27 C22 B1 123.70(19) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.8(2) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.4(2) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(2) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 118.5 . . ?
C26 C27 C22 122.9(2) . . ?
C26 C27 H27 118.5 . . ?
C29 C28 C33 115.81(19) . . ?
C29 C28 B1 122.84(18) . . ?
C33 C28 B1 121.18(18) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.1(2) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 118.98(19) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 118.8 . . ?
C32 C33 C28 122.4(2) . . ?
C32 C33 H33 118.8 . . ?
C35 C34 C39 115.31(17) . . ?
C35 C34 B1 123.56(16) . . ?
C39 C34 B1 121.13(18) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 C34 122.96(18) . . ?
C36 C35 H35 118.5 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.25(18) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.12(18) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 118.8 . . ?
C38 C39 C34 122.46(19) . . ?
C38 C39 H39 118.8 . . ?
C41 C40 C45 114.54(19) . . ?
C41 C40 B1 124.94(17) . . ?
C45 C40 B1 120.50(17) . . ?
C40 C41 H41 118.6 . . ?
C42 C41 C40 122.9(2) . . ?
C42 C41 H41 118.6 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(2) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.8 . . ?
C44 C43 C42 118.3(2) . . ?
C44 C43 H43 120.8 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(2) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 118.4 . . ?
C44 C45 C40 123.2(2) . . ?
C44 C45 H45 118.4 . . ?
C22 B1 C28 106.83(15) . . ?
C22 B1 C34 110.88(15) . . ?
C22 B1 C40 110.64(17) . . ?
C28 B1 C40 109.97(15) . . ?
C34 B1 C28 107.80(16) . . ?
C34 B1 C40 110.60(15) . . ?
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 N1 2.702(6) . ?
Eu1 N1 2.702(6) 2_666 ?
Eu1 N2 2.857(3) 2_666 ?
Eu1 N2 2.857(3) . ?
Eu1 N3 2.806(5) 2_666 ?
Eu1 N3 2.806(5) . ?
Eu1 N4 2.851(3) 2_666 ?
Eu1 N4 2.851(3) . ?
N1 C1 1.466(7) . ?
N1 C8 1.470(6) . ?
N1 C15 1.471(6) . ?
N2 C2 1.344(4) . ?
N2 C6 1.363(7) . ?
N3 C9 1.343(7) . ?
N3 C13 1.361(7) . ?
N4 C16 1.336(5) . ?
N4 C20 1.389(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.513(4) . ?
C2 C3 1.384(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(7) . ?
C6 C7 1.490(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.507(4) . ?
C9 C10 1.399(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(7) . ?
C13 C14 1.502(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.510(4) . ?
C16 C17 1.402(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(7) . ?
C20 C21 1.488(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Eu1A N1A 2.737(11) 2_666 ?
Eu1A N1A 2.737(11) . ?
Eu1A N2A 2.783(6) 2_666 ?
Eu1A N2A 2.783(6) . ?
Eu1A N3A 2.812(10) . ?
Eu1A N3A 2.812(10) 2_666 ?
Eu1A N4A 2.986(6) . ?
Eu1A N4A 2.986(6) 2_666 ?
N1A C1A 1.484(11) . ?
N1A C8A 1.477(11) . ?
N1A C15A 1.483(11) . ?
N2A C2A 1.344(7) . ?
N2A C6A 1.376(13) . ?
N3A C9A 1.358(11) . ?
N3A C13A 1.361(12) . ?
N4A C16A 1.347(9) . ?
N4A C20A 1.381(12) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.510(7) . ?
C2A C3A 1.379(11) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.385(13) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.378(12) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.381(12) . ?
C6A C7A 1.492(12) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.521(7) . ?
C9A C10A 1.400(12) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.377(13) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.362(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.395(12) . ?
C13A C14A 1.504(13) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.512(7) . ?
C16A C17A 1.400(12) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.386(14) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.368(13) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.386(12) . ?
C20A C21A 1.491(13) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 C23 1.409(3) . ?
C22 C27 1.397(3) . ?
C22 B1 1.646(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(3) . ?
C28 C33 1.402(3) . ?
C28 B1 1.652(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.400(3) . ?
C34 C39 1.415(2) . ?
C34 B1 1.651(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.405(3) . ?
C40 C45 1.411(3) . ?
C40 B1 1.652(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(3) . ?
C45 H45 0.9500 . ?
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 N1 C1 C2 -53.2(4) . . . . ?
Eu1 N1 C8 C9 -49.1(4) . . . . ?
Eu1 N1 C15 C16 -45.2(4) . . . . ?
Eu1 N2 C2 C1 -27.7(3) . . . . ?
Eu1 N2 C2 C3 154.0(3) . . . . ?
Eu1 N2 C6 C5 -152.7(8) . . . . ?
Eu1 N2 C6 C7 35.1(16) . . . . ?
Eu1 N3 C9 C8 -17.3(7) . . . . ?
Eu1 N3 C9 C10 159.9(7) . . . . ?
Eu1 N3 C13 C12 -166.5(8) . . . . ?
Eu1 N3 C13 C14 20.6(18) . . . . ?
Eu1 N4 C16 C15 -14.9(3) . . . . ?
Eu1 N4 C16 C17 166.4(5) . . . . ?
Eu1 N4 C20 C19 -172.2(6) . . . . ?
Eu1 N4 C20 C21 21.4(13) . . . . ?
N1 C1 C2 N2 57.5(4) . . . . ?
N1 C1 C2 C3 -124.1(4) . . . . ?
N1 C8 C9 N3 46.8(6) . . . . ?
N1 C8 C9 C10 -130.4(7) . . . . ?
N1 C15 C16 N4 41.3(5) . . . . ?
N1 C15 C16 C17 -140.0(6) . . . . ?
N2 C2 C3 C4 -0.9(6) . . . . ?
N3 C9 C10 C11 11.2(14) . . . . ?
N4 C16 C17 C18 5.3(12) . . . . ?
C1 N1 C8 C9 69.9(5) . . . . ?
C1 N1 C15 C16 -166.1(3) . . . . ?
C1 C2 C3 C4 -179.1(4) . . . . ?
C2 N2 C6 C5 -2.0(16) . . . . ?
C2 N2 C6 C7 -174.3(9) . . . . ?
C2 C3 C4 C5 4.0(7) . . . . ?
C3 C4 C5 C6 -6.2(10) . . . . ?
C4 C5 C6 N2 5.3(17) . . . . ?
C4 C5 C6 C7 177.4(10) . . . . ?
C6 N2 C2 C1 178.1(8) . . . . ?
C6 N2 C2 C3 -0.1(9) . . . . ?
C8 N1 C1 C2 -172.3(3) . . . . ?
C8 N1 C15 C16 75.8(5) . . . . ?
C8 C9 C10 C11 -171.7(7) . . . . ?
C9 N3 C13 C12 2.1(18) . . . . ?
C9 N3 C13 C14 -170.9(12) . . . . ?
C9 C10 C11 C12 -3.9(13) . . . . ?
C10 C11 C12 C13 -3.7(13) . . . . ?
C11 C12 C13 N3 4.9(17) . . . . ?
C11 C12 C13 C14 177.5(12) . . . . ?
C13 N3 C9 C8 172.7(9) . . . . ?
C13 N3 C9 C10 -10.1(14) . . . . ?
C15 N1 C1 C2 70.0(5) . . . . ?
C15 N1 C8 C9 -172.2(3) . . . . ?
C15 C16 C17 C18 -173.4(9) . . . . ?
C16 N4 C20 C19 -6.4(12) . . . . ?
C16 N4 C20 C21 -172.7(10) . . . . ?
C16 C17 C18 C19 -1.7(16) . . . . ?
C17 C18 C19 C20 -5.6(18) . . . . ?
C18 C19 C20 N4 10.1(16) . . . . ?
C18 C19 C20 C21 176.0(13) . . . . ?
C20 N4 C16 C15 177.4(6) . . . . ?
C20 N4 C16 C17 -1.2(8) . . . . ?
Eu1A N1A C1A C2A 43.8(7) . . . . ?
Eu1A N1A C8A C9A 50.1(7) . . . . ?
Eu1A N1A C15A C16A 53.0(7) . . . . ?
Eu1A N2A C2A C1A 8.8(6) . . . . ?
Eu1A N2A C2A C3A -173.6(5) . . . . ?
Eu1A N2A C6A C5A -178.4(16) . . . . ?
Eu1A N2A C6A C7A -10(3) . . . . ?
Eu1A N3A C9A C8A 8.2(15) . . . . ?
Eu1A N3A C9A C10A -165.7(12) . . . . ?
Eu1A N3A C13A C12A 178.6(17) . . . . ?
Eu1A N3A C13A C14A -13(4) . . . . ?
Eu1A N4A C16A C15A 19.8(6) . . . . ?
Eu1A N4A C16A C17A -159.2(10) . . . . ?
Eu1A N4A C20A C19A 169.0(15) . . . . ?
Eu1A N4A C20A C21A -30(3) . . . . ?
N1A C1A C2A N2A -36.3(8) . . . . ?
N1A C1A C2A C3A 146.0(8) . . . . ?
N1A C8A C9A N3A -40.8(13) . . . . ?
N1A C8A C9A C10A 133.3(12) . . . . ?
N1A C15A C16A N4A -48.5(7) . . . . ?
N1A C15A C16A C17A 130.5(11) . . . . ?
N2A C2A C3A C4A -3.3(13) . . . . ?
N3A C9A C10A C11A -16(2) . . . . ?
N4A C16A C17A C18A -5(2) . . . . ?
C1A N1A C8A C9A 171.0(6) . . . . ?
C1A N1A C15A C16A -71.2(8) . . . . ?
C1A C2A C3A C4A 174.4(9) . . . . ?
C2A N2A C6A C5A 9(3) . . . . ?
C2A N2A C6A C7A 176.9(19) . . . . ?
C2A C3A C4A C5A -1.7(17) . . . . ?
C3A C4A C5A C6A 10(2) . . . . ?
C4A C5A C6A N2A -14(3) . . . . ?
C4A C5A C6A C7A 178(2) . . . . ?
C6A N2A C2A C1A -177.8(16) . . . . ?
C6A N2A C2A C3A -0.1(18) . . . . ?
C8A N1A C1A C2A -75.7(8) . . . . ?
C8A N1A C15A C16A 174.9(6) . . . . ?
C8A C9A C10A C11A 169.6(14) . . . . ?
C9A N3A C13A C12A 2(4) . . . . ?
C9A N3A C13A C14A 170(2) . . . . ?
C9A C10A C11A C12A 8(3) . . . . ?
C10A C11A C12A C13A 5(3) . . . . ?
C11A C12A C13A N3A -10(4) . . . . ?
C11A C12A C13A C14A -178(2) . . . . ?
C13A N3A C9A C8A -174.8(19) . . . . ?
C13A N3A C9A C10A 11(3) . . . . ?
C15A N1A C1A C2A 169.6(6) . . . . ?
C15A N1A C8A C9A -74.8(8) . . . . ?
C15A C16A C17A C18A 175.8(17) . . . . ?
C16A N4A C20A C19A 12(3) . . . . ?
C16A N4A C20A C21A 173(2) . . . . ?
C16A C17A C18A C19A 0(3) . . . . ?
C17A C18A C19A C20A 12(4) . . . . ?
C18A C19A C20A N4A -18(3) . . . . ?
C18A C19A C20A C21A -177(3) . . . . ?
C20A N4A C16A C15A 178.0(13) . . . . ?
C20A N4A C16A C17A -1.0(18) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C23 C22 C27 C26 -0.9(3) . . . . ?
C23 C22 B1 C28 67.4(2) . . . . ?
C23 C22 B1 C34 -175.34(17) . . . . ?
C23 C22 B1 C40 -52.2(2) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C27 1.7(4) . . . . ?
C25 C26 C27 C22 -1.0(4) . . . . ?
C27 C22 C23 C24 2.0(3) . . . . ?
C27 C22 B1 C28 -104.0(2) . . . . ?
C27 C22 B1 C34 13.2(3) . . . . ?
C27 C22 B1 C40 136.4(2) . . . . ?
C28 C29 C30 C31 -0.3(3) . . . . ?
C29 C28 C33 C32 2.2(3) . . . . ?
C29 C28 B1 C22 27.4(3) . . . . ?
C29 C28 B1 C34 -91.8(2) . . . . ?
C29 C28 B1 C40 147.52(19) . . . . ?
C29 C30 C31 C32 0.6(3) . . . . ?
C30 C31 C32 C33 0.5(3) . . . . ?
C31 C32 C33 C28 -2.0(3) . . . . ?
C33 C28 C29 C30 -1.1(3) . . . . ?
C33 C28 B1 C22 -157.58(19) . . . . ?
C33 C28 B1 C34 83.2(2) . . . . ?
C33 C28 B1 C40 -37.5(3) . . . . ?
C34 C35 C36 C37 0.8(3) . . . . ?
C35 C34 C39 C38 -2.3(3) . . . . ?
C35 C34 B1 C22 -120.5(2) . . . . ?
C35 C34 B1 C28 -3.9(3) . . . . ?
C35 C34 B1 C40 116.4(2) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C36 C37 C38 C39 -0.8(3) . . . . ?
C37 C38 C39 C34 2.4(3) . . . . ?
C39 C34 C35 C36 0.7(3) . . . . ?
C39 C34 B1 C22 60.4(2) . . . . ?
C39 C34 B1 C28 176.99(17) . . . . ?
C39 C34 B1 C40 -62.8(2) . . . . ?
C40 C41 C42 C43 0.9(4) . . . . ?
C41 C40 C45 C44 2.4(3) . . . . ?
C41 C40 B1 C22 -103.7(2) . . . . ?
C41 C40 B1 C28 138.5(2) . . . . ?
C41 C40 B1 C34 19.6(3) . . . . ?
C41 C42 C43 C44 1.4(4) . . . . ?
C42 C43 C44 C45 -1.8(4) . . . . ?
C43 C44 C45 C40 -0.2(4) . . . . ?
C45 C40 C41 C42 -2.8(3) . . . . ?
C45 C40 B1 C22 74.5(2) . . . . ?
C45 C40 B1 C28 -43.3(3) . . . . ?
C45 C40 B1 C34 -162.22(18) . . . . ?
B1 C22 C23 C24 -170.2(2) . . . . ?
B1 C22 C27 C26 171.0(2) . . . . ?
B1 C28 C29 C30 174.21(19) . . . . ?
B1 C28 C33 C32 -173.17(19) . . . . ?
B1 C34 C35 C36 -178.49(18) . . . . ?
B1 C34 C39 C38 176.93(18) . . . . ?
B1 C40 C41 C42 175.5(2) . . . . ?
B1 C40 C45 C44 -175.9(2) . . . . ?
