#------------------------------------------------------------------------------
#$Date: 2023-02-20 11:59:54 +0200 (Mon, 20 Feb 2023) $
#$Revision: 280990 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712290.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_7712290
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         'C36 H36 Eu N8, 2(C24 H20 B)'
_chemical_formula_sum            'C84 H76 B2 Eu N8'
_chemical_formula_weight         1371.10
_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
_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                90
_cell_angle_beta                 103.31(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.400(3)
_cell_length_b                   14.478(3)
_cell_length_c                   19.954(4)
_cell_measurement_reflns_used    64497
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.317
_cell_measurement_theta_min      1.754
_cell_volume                     3486.1(14)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63179
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.317
_diffrn_reflns_theta_min         1.754
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       thick-plate
_exptl_crystal_F_000             1418
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0086(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         10464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0385
_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)+(0.0630P)²+0.0809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9191
_reflns_number_total             10464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03782c2.cif
_cod_data_source_block           1-eu
_cod_original_cell_volume        3486.1(13)
_cod_database_code               7712290
_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
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
C1 C 0.65934(12) 0.37425(10) 0.63625(8) 0.0565(3) Uani 1 1 d . . . . .
H1A H 0.724554 0.383746 0.616273 0.068 Uiso 1 1 calc R U . . .
H1B H 0.676530 0.322693 0.669596 0.068 Uiso 1 1 calc R U . . .
C2 C 0.63958(11) 0.46067(11) 0.67380(7) 0.0516(3) Uani 1 1 d . . . . .
C3 C 0.68175(12) 0.47010(16) 0.74378(9) 0.0595(3) Uani 1 1 d . . . . .
H3 H 0.721670 0.420948 0.769789 0.071 Uiso 1 1 calc R U . . .
C4 C 0.66506(14) 0.55212(14) 0.77551(9) 0.0675(4) Uani 1 1 d . . . . .
H4 H 0.694152 0.559960 0.823548 0.081 Uiso 1 1 calc R U . . .
C5 C 0.60656(14) 0.62178(13) 0.73746(10) 0.0694(4) Uani 1 1 d . . . . .
H5 H 0.594315 0.678724 0.758174 0.083 Uiso 1 1 calc R U . . .
C6 C 0.56610(16) 0.60681(12) 0.66836(10) 0.0713(4) Uani 1 1 d . . . . .
H6 H 0.524509 0.654836 0.641919 0.086 Uiso 1 1 calc R U . . .
C7 C 0.47071(12) 0.31881(10) 0.61087(7) 0.0536(3) Uani 1 1 d . . . . .
H7A H 0.462489 0.363394 0.646983 0.064 Uiso 1 1 calc R U . . .
H7B H 0.488787 0.257851 0.633106 0.064 Uiso 1 1 calc R U . . .
C8 C 0.36247(12) 0.31183(10) 0.55834(7) 0.0533(3) Uani 1 1 d . . . . .
C9 C 0.28547(16) 0.24502(14) 0.56421(10) 0.0666(4) Uani 1 1 d . . . . .
H9 H 0.301898 0.200013 0.599748 0.080 Uiso 1 1 calc R U . . .
C10 C 0.18387(16) 0.24496(16) 0.51727(11) 0.0795(5) Uani 1 1 d . . . . .
H10 H 0.129351 0.200080 0.520393 0.095 Uiso 1 1 calc R U . . .
C11 C 0.16280(15) 0.31092(16) 0.46588(10) 0.0796(5) Uani 1 1 d . . . . .
H11 H 0.093277 0.313073 0.433655 0.095 Uiso 1 1 calc R U . . .
C12 C 0.24447(15) 0.37304(14) 0.46254(10) 0.0757(5) Uani 1 1 d . . . . .
H12 H 0.230579 0.417019 0.426228 0.091 Uiso 1 1 calc R U . . .
C13 C 0.59318(13) 0.27315(10) 0.53922(8) 0.0598(3) Uani 1 1 d . . . . .
H13A H 0.524458 0.245356 0.511283 0.072 Uiso 1 1 calc R U . . .
H13B H 0.632585 0.224756 0.570557 0.072 Uiso 1 1 calc R U . . .
C14 C 0.66545(13) 0.30322(11) 0.49176(8) 0.0570(3) Uani 1 1 d . . . . .
C15 C 0.73159(19) 0.23930(16) 0.46863(12) 0.0764(5) Uani 1 1 d . . . . .
H15 H 0.734274 0.177107 0.484097 0.092 Uiso 1 1 calc R U . . .
C16 C 0.79351(19) 0.26669(16) 0.42298(12) 0.0876(6) Uani 1 1 d . . . . .
H16 H 0.838512 0.223459 0.406137 0.105 Uiso 1 1 calc R U . . .
C17 C 0.78932(17) 0.35748(16) 0.40211(10) 0.0818(5) Uani 1 1 d . . . . .
H17 H 0.831662 0.378346 0.370991 0.098 Uiso 1 1 calc R U . . .
C18 C 0.72232(17) 0.41705(14) 0.42746(10) 0.0762(5) Uani 1 1 d . . . . .
H18 H 0.719917 0.479870 0.413447 0.091 Uiso 1 1 calc R U . . .
Eu1 Eu 0.500000 0.500000 0.500000 0.05057(6) Uani 1 2 d S . P . .
N1 N 0.56314(9) 0.34858(8) 0.58071(6) 0.0494(2) Uani 1 1 d . . . . .
N2 N 0.58160(13) 0.52859(12) 0.63580(7) 0.0624(3) Uani 1 1 d . . . . .
N3 N 0.34328(13) 0.37541(12) 0.50772(8) 0.0627(4) Uani 1 1 d . . . . .
N4 N 0.65976(14) 0.39109(12) 0.47120(9) 0.0640(4) Uani 1 1 d . . . . .
B1 B 0.06623(16) 0.49438(8) 0.78699(12) 0.0437(4) Uani 1 1 d . . . . .
C19 C -0.01160(10) 0.46453(10) 0.84055(7) 0.0474(3) Uani 1 1 d . . . . .
C20 C -0.05375(12) 0.37554(10) 0.84513(8) 0.0558(3) Uani 1 1 d . . . . .
H20 H -0.036698 0.328482 0.816035 0.067 Uiso 1 1 calc R U . . .
C21 C -0.11966(13) 0.35341(11) 0.89069(9) 0.0643(4) Uani 1 1 d . . . . .
H21 H -0.146638 0.292170 0.891968 0.077 Uiso 1 1 calc R U . . .
C22 C -0.14597(15) 0.41917(13) 0.93368(9) 0.0703(4) Uani 1 1 d . . . . .
H22 H -0.192033 0.404302 0.964165 0.084 Uiso 1 1 calc R U . . .
C23 C -0.1047(3) 0.50672(11) 0.93198(18) 0.0708(7) Uani 1 1 d . . . . .
H23 H -0.120469 0.552592 0.962411 0.085 Uiso 1 1 calc R U . . .
C24 C -0.04000(15) 0.52866(14) 0.88596(9) 0.0624(4) Uani 1 1 d . . . . .
H24 H -0.013748 0.590223 0.885297 0.075 Uiso 1 1 calc R U . . .
C25 C 0.03412(10) 0.59998(9) 0.75950(7) 0.0452(2) Uani 1 1 d . . . . .
C26 C -0.07704(10) 0.62767(9) 0.73869(8) 0.0526(3) Uani 1 1 d . . . . .
H26 H -0.133114 0.584747 0.742798 0.063 Uiso 1 1 calc R U . . .
C27 C -0.10892(12) 0.71464(10) 0.71245(8) 0.0573(3) Uani 1 1 d . . . . .
H27 H -0.185345 0.730078 0.699192 0.069 Uiso 1 1 calc R U . . .
C28 C -0.03004(13) 0.77886(10) 0.70551(8) 0.0576(3) Uani 1 1 d . . . . .
H28 H -0.051496 0.838167 0.686745 0.069 Uiso 1 1 calc R U . . .
C29 C 0.08021(12) 0.75562(10) 0.72620(8) 0.0550(3) Uani 1 1 d . . . . .
H29 H 0.135460 0.799435 0.722291 0.066 Uiso 1 1 calc R U . . .
C30 C 0.11134(12) 0.66771(11) 0.75300(8) 0.0482(3) Uani 1 1 d . . . . .
H30 H 0.188004 0.653548 0.767342 0.058 Uiso 1 1 calc R U . . .
C31 C 0.19761(16) 0.49056(9) 0.82609(12) 0.0497(4) Uani 1 1 d . . . . .
C32 C 0.2367(2) 0.49341(11) 0.89705(17) 0.0682(6) Uani 1 1 d . . . . .
H32 H 0.185181 0.493681 0.925698 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3509(3) 0.49590(14) 0.9275(3) 0.0946(13) Uani 1 1 d . . . . .
H33 H 0.375011 0.496983 0.976246 0.114 Uiso 1 1 calc R U . . .
C34 C 0.4279(3) 0.49679(12) 0.8882(3) 0.0958(15) Uani 1 1 d . . . . .
H34 H 0.504738 0.499286 0.909261 0.115 Uiso 1 1 calc R U . . .
C35 C 0.3923(2) 0.49403(11) 0.8178(3) 0.0783(10) Uani 1 1 d . . . . .
H35 H 0.444853 0.494626 0.789910 0.094 Uiso 1 1 calc R U . . .
C36 C 0.27935(18) 0.49034(11) 0.78717(17) 0.0610(5) Uani 1 1 d . . . . .
H36 H 0.256617 0.487579 0.738376 0.073 Uiso 1 1 calc R U . . .
C37 C 0.04322(11) 0.42164(10) 0.72160(8) 0.0517(3) Uani 1 1 d . . . . .
C38 C 0.08913(15) 0.33209(13) 0.72901(11) 0.0640(4) Uani 1 1 d . . . . .
H38 H 0.138753 0.316317 0.771254 0.077 Uiso 1 1 calc R U . . .
C39 C 0.06507(16) 0.26585(14) 0.67732(13) 0.0807(6) Uani 1 1 d . . . . .
H39 H 0.096522 0.205848 0.684873 0.097 Uiso 1 1 calc R U . . .
C40 C -0.00477(17) 0.28776(17) 0.61497(13) 0.0930(7) Uani 1 1 d . . . . .
H40 H -0.022636 0.242745 0.579504 0.112 Uiso 1 1 calc R U . . .
C41 C -0.04819(16) 0.37512(19) 0.60462(11) 0.0904(7) Uani 1 1 d . . . . .
H41 H -0.095194 0.390957 0.561477 0.108 Uiso 1 1 calc R U . . .
C42 C -0.02379(14) 0.44091(14) 0.65706(9) 0.0681(4) Uani 1 1 d . . . . .
H42 H -0.054103 0.501162 0.648325 0.082 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'
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
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 112.73(11) . . ?
C3 C2 C1 121.19(15) . . ?
N2 C2 C1 116.99(15) . . ?
N2 C2 C3 121.80(17) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.08(19) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.70(18) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.82(17) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 118.0 . . ?
N2 C6 C5 124.08(17) . . ?
N2 C6 H6 118.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
N1 C7 C8 112.79(11) . . ?
C9 C8 C7 120.70(14) . . ?
N3 C8 C7 116.88(13) . . ?
N3 C8 C9 122.37(16) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.75(19) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.23(18) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.38(18) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 118.1 . . ?
N3 C12 C11 123.71(19) . . ?
N3 C12 H12 118.1 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
N1 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
N1 C13 C14 113.78(13) . . ?
C15 C14 C13 119.94(16) . . ?
N4 C14 C13 118.10(13) . . ?
N4 C14 C15 121.90(17) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.15(17) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.20(18) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 H18 118.3 . . ?
N4 C18 C17 123.44(19) . . ?
N4 C18 H18 118.3 . . ?
N1 Eu1 N1 180.00(3) . 3_666 ?
N2 Eu1 N1 117.41(5) . 3_666 ?
N2 Eu1 N1 117.41(5) 3_666 . ?
N2 Eu1 N1 62.59(5) 3_666 3_666 ?
N2 Eu1 N1 62.59(5) . . ?
N2 Eu1 N2 180.00(7) . 3_666 ?
N3 Eu1 N1 117.48(5) . 3_666 ?
N3 Eu1 N1 62.52(5) . . ?
N3 Eu1 N1 117.48(5) 3_666 . ?
N3 Eu1 N1 62.52(5) 3_666 3_666 ?
N3 Eu1 N2 98.90(5) 3_666 3_666 ?
N3 Eu1 N2 98.90(5) . . ?
N3 Eu1 N2 81.10(5) . 3_666 ?
N3 Eu1 N2 81.10(5) 3_666 . ?
N3 Eu1 N3 180.00(6) . 3_666 ?
N3 Eu1 N4 101.34(6) . . ?
N3 Eu1 N4 78.66(6) 3_666 . ?
N3 Eu1 N4 78.66(6) . 3_666 ?
N3 Eu1 N4 101.34(6) 3_666 3_666 ?
N4 Eu1 N1 118.02(4) . 3_666 ?
N4 Eu1 N1 61.99(4) 3_666 3_666 ?
N4 Eu1 N1 118.02(4) 3_666 . ?
N4 Eu1 N1 61.98(4) . . ?
N4 Eu1 N2 79.64(5) . 3_666 ?
N4 Eu1 N2 100.36(6) 3_666 3_666 ?
N4 Eu1 N2 100.36(6) . . ?
N4 Eu1 N2 79.64(6) 3_666 . ?
N4 Eu1 N4 180.0 3_666 . ?
C1 N1 Eu1 108.27(8) . . ?
C7 N1 C1 109.65(11) . . ?
C7 N1 Eu1 109.35(8) . . ?
C13 N1 C1 110.13(11) . . ?
C13 N1 C7 109.52(11) . . ?
C13 N1 Eu1 109.90(8) . . ?
C2 N2 Eu1 118.85(12) . . ?
C6 N2 C2 117.51(16) . . ?
C6 N2 Eu1 123.63(12) . . ?
C8 N3 Eu1 119.84(11) . . ?
C12 N3 C8 117.52(16) . . ?
C12 N3 Eu1 122.64(13) . . ?
C14 N4 C18 117.88(16) . . ?
C14 N4 Eu1 118.81(11) . . ?
C18 N4 Eu1 122.40(13) . . ?
C25 B1 C19 109.05(12) . . ?
C25 B1 C37 110.23(15) . . ?
C31 B1 C19 110.36(16) . . ?
C31 B1 C25 109.19(11) . . ?
C31 B1 C37 109.10(13) . . ?
C37 B1 C19 108.90(11) . . ?
C20 C19 B1 124.35(12) . . ?
C24 C19 B1 121.13(13) . . ?
C24 C19 C20 114.52(14) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.55(14) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.59(14) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.89(17) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 118.4 . . ?
C23 C24 C19 123.16(18) . . ?
C23 C24 H24 118.4 . . ?
C26 C25 B1 120.72(12) . . ?
C30 C25 B1 124.46(13) . . ?
C30 C25 C26 114.80(12) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 C25 123.13(12) . . ?
C27 C26 H26 118.4 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.21(13) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 118.93(13) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.30(13) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 122.61(13) . . ?
C25 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C32 C31 B1 124.1(2) . . ?
C32 C31 C36 115.8(2) . . ?
C36 C31 B1 120.0(2) . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4(4) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(4) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 118.9 . . ?
C35 C36 C31 122.3(3) . . ?
C35 C36 H36 118.9 . . ?
C38 C37 B1 120.80(14) . . ?
C42 C37 B1 124.20(14) . . ?
C42 C37 C38 114.97(15) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 C37 122.97(19) . . ?
C39 C38 H38 118.5 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(2) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.41(18) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 122.52(19) . . ?
C37 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.507(2) . ?
C1 N1 1.4768(19) . ?
C2 C3 1.380(2) . ?
C2 N2 1.345(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(3) . ?
C6 H6 0.9500 . ?
C6 N2 1.341(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.504(2) . ?
C7 N1 1.4762(17) . ?
C8 C9 1.383(2) . ?
C8 N3 1.347(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(3) . ?
C12 H12 0.9500 . ?
C12 N3 1.344(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.510(2) . ?
C13 N1 1.4693(18) . ?
C14 C15 1.384(2) . ?
C14 N4 1.334(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(3) . ?
C18 H18 0.9500 . ?
C18 N4 1.348(2) . ?
Eu1 N1 2.7262(12) 3_666 ?
Eu1 N1 2.7262(12) . ?
Eu1 N2 2.6973(17) . ?
Eu1 N2 2.6973(17) 3_666 ?
Eu1 N3 2.6819(17) 3_666 ?
Eu1 N3 2.6818(17) . ?
Eu1 N4 2.6953(16) . ?
Eu1 N4 2.6953(16) 3_666 ?
B1 C19 1.654(2) . ?
B1 C25 1.6420(19) . ?
B1 C31 1.637(3) . ?
B1 C37 1.650(2) . ?
C19 C20 1.4013(19) . ?
C19 C24 1.398(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.4035(18) . ?
C25 C30 1.3973(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.3859(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 C36 1.412(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.407(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.410(2) . ?
C37 C42 1.391(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.371(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(3) . ?
C42 H42 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
C1 C2 C3 C4 177.52(14) . . . . ?
C1 C2 N2 C6 -178.22(15) . . . . ?
C1 C2 N2 Eu1 2.89(18) . . . . ?
C2 C1 N1 C7 -68.34(14) . . . . ?
C2 C1 N1 C13 171.08(11) . . . . ?
C2 C1 N1 Eu1 50.90(12) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C3 C2 N2 C6 0.2(2) . . . . ?
C3 C2 N2 Eu1 -178.71(11) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 N2 -0.9(3) . . . . ?
C5 C6 N2 C2 0.7(3) . . . . ?
C5 C6 N2 Eu1 179.52(14) . . . . ?
C7 C8 C9 C10 175.75(16) . . . . ?
C7 C8 N3 C12 -176.53(15) . . . . ?
C7 C8 N3 Eu1 3.60(18) . . . . ?
C8 C7 N1 C1 167.20(11) . . . . ?
C8 C7 N1 C13 -71.85(15) . . . . ?
C8 C7 N1 Eu1 48.63(13) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C9 C8 N3 C12 0.9(3) . . . . ?
C9 C8 N3 Eu1 -178.93(12) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C10 C11 C12 N3 -2.0(3) . . . . ?
C11 C12 N3 C8 0.9(3) . . . . ?
C11 C12 N3 Eu1 -179.20(15) . . . . ?
C13 C14 C15 C16 177.19(19) . . . . ?
C13 C14 N4 C18 -178.35(17) . . . . ?
C13 C14 N4 Eu1 -9.0(2) . . . . ?
C14 C13 N1 C1 -74.18(16) . . . . ?
C14 C13 N1 C7 165.15(12) . . . . ?
C14 C13 N1 Eu1 45.01(15) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C15 C14 N4 C18 -1.0(3) . . . . ?
C15 C14 N4 Eu1 168.30(15) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 N4 -0.6(3) . . . . ?
C17 C18 N4 C14 1.4(3) . . . . ?
C17 C18 N4 Eu1 -167.53(16) . . . . ?
N1 C1 C2 C3 143.75(13) . . . . ?
N1 C1 C2 N2 -37.83(18) . . . . ?
N1 C7 C8 C9 145.97(14) . . . . ?
N1 C7 C8 N3 -36.52(18) . . . . ?
N1 C13 C14 C15 157.01(17) . . . . ?
N1 C13 C14 N4 -25.6(2) . . . . ?
N2 C2 C3 C4 -0.8(2) . . . . ?
N3 C8 C9 C10 -1.6(3) . . . . ?
N4 C14 C15 C16 -0.1(3) . . . . ?
B1 C19 C20 C21 -179.57(15) . . . . ?
B1 C19 C24 C23 -179.8(2) . . . . ?
B1 C25 C26 C27 -177.28(15) . . . . ?
B1 C25 C30 C29 176.84(15) . . . . ?
B1 C31 C32 C33 -175.83(14) . . . . ?
B1 C31 C36 C35 175.16(13) . . . . ?
B1 C37 C38 C39 174.65(16) . . . . ?
B1 C37 C42 C41 -174.89(17) . . . . ?
C19 B1 C25 C26 -44.4(2) . . . . ?
C19 B1 C25 C30 137.31(14) . . . . ?
C19 B1 C31 C32 -20.31(17) . . . . ?
C19 B1 C31 C36 164.03(12) . . . . ?
C19 B1 C37 C38 -76.32(17) . . . . ?
C19 B1 C37 C42 101.48(17) . . . . ?
C19 C20 C21 C22 -0.2(2) . . . . ?
C20 C19 C24 C23 -0.1(3) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C21 C22 C23 C24 1.8(4) . . . . ?
C22 C23 C24 C19 -1.2(4) . . . . ?
C24 C19 C20 C21 0.8(2) . . . . ?
C25 B1 C19 C20 143.63(14) . . . . ?
C25 B1 C19 C24 -36.7(2) . . . . ?
C25 B1 C31 C32 99.55(18) . . . . ?
C25 B1 C31 C36 -76.12(17) . . . . ?
C25 B1 C37 C38 164.09(14) . . . . ?
C25 B1 C37 C42 -18.1(2) . . . . ?
C25 C26 C27 C28 0.2(2) . . . . ?
C26 C25 C30 C29 -1.5(2) . . . . ?
C26 C27 C28 C29 -1.2(2) . . . . ?
C27 C28 C29 C30 0.8(2) . . . . ?
C28 C29 C30 C25 0.6(2) . . . . ?
C30 C25 C26 C27 1.2(2) . . . . ?
C31 B1 C19 C20 -96.43(16) . . . . ?
C31 B1 C19 C24 83.22(16) . . . . ?
C31 B1 C25 C26 -165.06(15) . . . . ?
C31 B1 C25 C30 16.7(2) . . . . ?
C31 B1 C37 C38 44.19(19) . . . . ?
C31 B1 C37 C42 -138.01(16) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
C32 C31 C36 C35 -0.8(2) . . . . ?
C32 C33 C34 C35 -0.8(3) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C35 C36 C31 0.9(2) . . . . ?
C36 C31 C32 C33 0.0(2) . . . . ?
C37 B1 C19 C20 23.3(2) . . . . ?
C37 B1 C19 C24 -157.05(14) . . . . ?
C37 B1 C25 C26 75.10(17) . . . . ?
C37 B1 C25 C30 -103.19(17) . . . . ?
C37 B1 C31 C32 -139.92(15) . . . . ?
C37 B1 C31 C36 44.41(17) . . . . ?
C37 C38 C39 C40 1.5(3) . . . . ?
C38 C37 C42 C41 3.0(3) . . . . ?
C38 C39 C40 C41 0.9(3) . . . . ?
C39 C40 C41 C42 -1.2(3) . . . . ?
C40 C41 C42 C37 -0.9(3) . . . . ?
C42 C37 C38 C39 -3.3(2) . . . . ?
