#------------------------------------------------------------------------------
#$Date: 2023-05-16 02:02:15 +0300 (Tue, 16 May 2023) $
#$Revision: 283794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713032.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_7713032
loop_
_publ_author_name
'Hossack, Christopher'
'Abdul, Folasade'
'Cahill, Christopher'
'Besson, Claire'
_publ_section_title
;
 Tuning the optical and magnetic properties of lanthanide single-ion
 magnets using nitro-functionalized trispyrazolylborate ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01018j
_journal_year                    2023
_chemical_formula_moiety         'C27 H27 B3 Eu N21 O6 [+ solvent]'
_chemical_formula_sum            'C27 H27 B3 Eu N21 O6'
_chemical_formula_weight         926.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     Dual-space/Direct
_audit_block_doi                 10.5517/ccdc.csd.cc2dr86n
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-15 deposited with the CCDC.	2023-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.893(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.313(16)
_cell_length_b                   13.724(10)
_cell_length_c                   29.722(15)
_cell_measurement_reflns_used    123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      3.657
_cell_volume                     8922(10)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21648
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         2.037
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             3696
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0430
_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)+(0.0267P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6424
_reflns_number_total             9062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01018j2.cif
_cod_data_source_block           Cmpd6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7713032
_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
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.68812(2) 0.33977(2) 0.62435(2) 0.01479(7) Uani 1 1 d . . . . .
O1 O 0.68006(16) 0.8076(2) 0.65766(14) 0.0345(10) Uani 1 1 d . . . . .
O2 O 0.76738(15) 0.8493(2) 0.65826(13) 0.0318(9) Uani 1 1 d . . . . .
O3 O 0.91591(16) 0.1424(2) 0.59752(16) 0.0463(11) Uani 1 1 d . . . . .
O4 O 0.88464(16) -0.0088(2) 0.58612(14) 0.0400(10) Uani 1 1 d . . . . .
O5 O 0.45187(16) 0.0693(2) 0.58932(15) 0.0417(10) Uani 1 1 d . . . . .
O6 O 0.39752(15) 0.1775(2) 0.60586(14) 0.0367(9) Uani 1 1 d . . . . .
N1 N 0.78668(16) 0.5543(2) 0.64676(14) 0.0170(9) Uani 1 1 d . . . . .
N2 N 0.73065(16) 0.5274(2) 0.64278(14) 0.0175(9) Uani 1 1 d . . . . .
N3 N 0.80124(17) 0.4283(2) 0.59331(14) 0.0172(9) Uani 1 1 d . . . . .
N4 N 0.74359(16) 0.3876(2) 0.57232(14) 0.0175(9) Uani 1 1 d . . . . .
N5 N 0.84237(17) 0.4012(2) 0.68751(15) 0.0184(9) Uani 1 1 d . . . . .
N6 N 0.79681(16) 0.3490(2) 0.69206(14) 0.0187(9) Uani 1 1 d . . . . .
N7 N 0.7291(2) 0.7877(2) 0.65603(15) 0.0253(10) Uani 1 1 d . . . . .
N8 N 0.74274(17) 0.0966(2) 0.61084(14) 0.0177(9) Uani 1 1 d . . . . .
N9 N 0.76168(17) 0.1928(2) 0.61878(15) 0.0198(9) Uani 1 1 d . . . . .
N10 N 0.63212(16) 0.1234(2) 0.55813(14) 0.0168(9) Uani 1 1 d . . . . .
N11 N 0.63242(17) 0.2230(2) 0.55274(15) 0.0178(9) Uani 1 1 d . . . . .
N12 N 0.67247(16) 0.0985(2) 0.65229(14) 0.0173(9) Uani 1 1 d . . . . .
N13 N 0.68401(16) 0.1900(2) 0.67301(14) 0.0169(9) Uani 1 1 d . . . . .
N14 N 0.88030(19) 0.0771(3) 0.59640(16) 0.0296(11) Uani 1 1 d . . . . .
N15 N 0.53529(17) 0.3640(2) 0.61784(14) 0.0190(9) Uani 1 1 d . . . . .
N16 N 0.57299(16) 0.2956(2) 0.61190(14) 0.0185(9) Uani 1 1 d . . . . .
N17 N 0.61274(16) 0.4794(2) 0.67724(14) 0.0183(9) Uani 1 1 d . . . . .
N18 N 0.66450(16) 0.4240(2) 0.68943(14) 0.0151(8) Uani 1 1 d . . . . .
N19 N 0.56897(16) 0.5063(2) 0.58335(15) 0.0199(9) Uani 1 1 d . . . . .
N20 N 0.60930(16) 0.4614(2) 0.56909(14) 0.0177(9) Uani 1 1 d . . . . .
N21 N 0.44294(18) 0.1527(3) 0.60008(15) 0.0260(9) Uani 1 1 d . . . . .
C1 C 0.7026(2) 0.6086(3) 0.64540(16) 0.0164(10) Uani 1 1 d . . . . .
H1A H 0.662728 0.612474 0.643769 0.020 Uiso 1 1 calc R U . . .
C2 C 0.7415(2) 0.6878(3) 0.65100(17) 0.0184(11) Uani 1 1 d . . . . .
C3 C 0.7948(2) 0.6505(3) 0.65186(16) 0.0204(11) Uani 1 1 d . . . . .
H3A H 0.829933 0.686027 0.655361 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7337(2) 0.3590(3) 0.52662(18) 0.0190(11) Uani 1 1 d . . . . .
H4 H 0.697153 0.329026 0.503268 0.023 Uiso 1 1 calc R U . . .
C5 C 0.8250(2) 0.4239(3) 0.55942(18) 0.0196(11) Uani 1 1 d . . . . .
H5 H 0.863696 0.448418 0.564240 0.024 Uiso 1 1 calc R U . . .
C6 C 0.7840(2) 0.3788(3) 0.51774(18) 0.0214(11) Uani 1 1 d . . . . .
H6 H 0.788713 0.363861 0.488417 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8246(2) 0.2963(3) 0.73318(19) 0.0237(12) Uani 1 1 d . . . . .
H7 H 0.804083 0.251763 0.745121 0.028 Uiso 1 1 calc R U . . .
C8 C 0.8867(2) 0.3136(3) 0.7567(2) 0.0320(13) Uani 1 1 d . . . . .
H8 H 0.916251 0.286119 0.786955 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8957(2) 0.3802(3) 0.72597(19) 0.0273(12) Uani 1 1 d . . . . .
H9 H 0.934093 0.407126 0.731322 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8146(2) 0.1959(3) 0.61643(18) 0.0208(11) Uani 1 1 d . . . . .
H10 H 0.838524 0.252846 0.620393 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8301(2) 0.1024(3) 0.60721(18) 0.0196(11) Uani 1 1 d . . . . .
C12 C 0.7839(2) 0.0418(3) 0.60401(17) 0.0187(11) Uani 1 1 d . . . . .
H12 H 0.781560 -0.026443 0.598065 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5879(2) 0.2418(3) 0.50779(18) 0.0223(11) Uani 1 1 d . . . . .
H13 H 0.576928 0.305245 0.493906 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5593(2) 0.1563(3) 0.48369(19) 0.0285(12) Uani 1 1 d . . . . .
H14 H 0.526454 0.149931 0.451246 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5886(2) 0.0841(3) 0.51668(19) 0.0238(12) Uani 1 1 d . . . . .
H15 H 0.579596 0.016590 0.511241 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6729(2) 0.1854(3) 0.71293(18) 0.0199(11) Uani 1 1 d . . . . .
H16 H 0.677333 0.238789 0.734632 0.024 Uiso 1 1 calc R U . . .
C17 C 0.6538(2) 0.0926(3) 0.71896(18) 0.0225(11) Uani 1 1 d . . . . .
H17 H 0.642657 0.070888 0.744216 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6547(2) 0.0396(3) 0.67997(18) 0.0218(11) Uani 1 1 d . . . . .
H18 H 0.644495 -0.027458 0.673567 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5430(2) 0.2118(3) 0.60438(17) 0.0183(11) Uani 1 1 d . . . . .
H19 H 0.557530 0.150827 0.598855 0.022 Uiso 1 1 calc R U . . .
C20 C 0.4875(2) 0.2262(3) 0.60578(18) 0.0197(11) Uani 1 1 d . . . . .
C21 C 0.4843(2) 0.3238(3) 0.61461(17) 0.0204(11) Uani 1 1 d . . . . .
H21 H 0.451648 0.356219 0.617786 0.025 Uiso 1 1 calc R U . . .
C22 C 0.7039(2) 0.4515(3) 0.73608(18) 0.0199(11) Uani 1 1 d . . . . .
H22 H 0.743780 0.425555 0.754201 0.024 Uiso 1 1 calc R U . . .
C23 C 0.6781(2) 0.5228(3) 0.75396(19) 0.0249(12) Uani 1 1 d . . . . .
H23 H 0.695902 0.554075 0.785654 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6212(2) 0.5381(3) 0.71572(19) 0.0240(12) Uani 1 1 d . . . . .
H24 H 0.592127 0.583575 0.716396 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6070(2) 0.5136(3) 0.53034(18) 0.0223(11) Uani 1 1 d . . . . .
H25 H 0.630445 0.499881 0.512539 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5661(2) 0.5903(3) 0.5195(2) 0.0322(13) Uani 1 1 d . . . . .
H26 H 0.556276 0.637648 0.493809 0.039 Uiso 1 1 calc R U . . .
C27 C 0.5430(2) 0.5828(3) 0.55385(19) 0.0252(12) Uani 1 1 d . . . . .
H27 H 0.513495 0.624885 0.556339 0.030 Uiso 1 1 calc R U . . .
B1 B 0.8308(2) 0.4757(4) 0.6452(2) 0.0181(12) Uani 1 1 d . . . . .
H1 H 0.8733(19) 0.507(3) 0.6545(16) 0.027 Uiso 1 1 d . U . . .
B2 B 0.6786(3) 0.0690(4) 0.6051(2) 0.0199(13) Uani 1 1 d . . . . .
H2 H 0.6749(19) -0.005(3) 0.5972(17) 0.030 Uiso 1 1 d . U . . .
B3 B 0.5562(2) 0.4716(4) 0.6271(2) 0.0200(13) Uani 1 1 d . . . . .
H3 H 0.5181(19) 0.512(3) 0.6277(16) 0.030 Uiso 1 1 d . 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-wwpbt 2023
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
N18 Eu1 N20 80.46(12) . . ?
N18 Eu1 N6 82.85(12) . . ?
N20 Eu1 N6 135.62(11) . . ?
N18 Eu1 N11 135.74(11) . . ?
N20 Eu1 N11 84.06(12) . . ?
N6 Eu1 N11 133.59(11) . . ?
N18 Eu1 N13 81.69(11) . . ?
N20 Eu1 N13 134.11(12) . . ?
N6 Eu1 N13 82.81(11) . . ?
N11 Eu1 N13 80.02(12) . . ?
N18 Eu1 N4 134.93(11) . . ?
N20 Eu1 N4 83.54(12) . . ?
N6 Eu1 N4 79.85(13) . . ?
N11 Eu1 N4 83.31(12) . . ?
N13 Eu1 N4 135.94(11) . . ?
N18 Eu1 N16 69.03(11) . . ?
N20 Eu1 N16 67.47(11) . . ?
N6 Eu1 N16 140.58(12) . . ?
N11 Eu1 N16 66.73(11) . . ?
N13 Eu1 N16 66.68(11) . . ?
N4 Eu1 N16 139.53(12) . . ?
N18 Eu1 N2 66.98(10) . . ?
N20 Eu1 N2 67.83(12) . . ?
N6 Eu1 N2 67.79(11) . . ?
N11 Eu1 N2 141.21(11) . . ?
N13 Eu1 N2 138.76(12) . . ?
N4 Eu1 N2 67.95(11) . . ?
N16 Eu1 N2 120.75(10) . . ?
N18 Eu1 N9 138.90(12) . . ?
N20 Eu1 N9 140.64(12) . . ?
N6 Eu1 N9 66.66(11) . . ?
N11 Eu1 N9 66.92(12) . . ?
N13 Eu1 N9 68.20(11) . . ?
N4 Eu1 N9 67.74(11) . . ?
N16 Eu1 N9 119.02(11) . . ?
N2 Eu1 N9 120.22(11) . . ?
C3 N1 N2 111.7(3) . . ?
C3 N1 B1 128.9(4) . . ?
N2 N1 B1 119.4(3) . . ?
C1 N2 N1 106.7(3) . . ?
C1 N2 Eu1 130.0(3) . . ?
N1 N2 Eu1 123.1(2) . . ?
C5 N3 N4 108.8(4) . . ?
C5 N3 B1 126.7(4) . . ?
N4 N3 B1 124.3(3) . . ?
C4 N4 N3 106.0(3) . . ?
C4 N4 Eu1 129.6(3) . . ?
N3 N4 Eu1 122.3(3) . . ?
C9 N5 N6 109.1(4) . . ?
C9 N5 B1 127.1(4) . . ?
N6 N5 B1 123.7(4) . . ?
C7 N6 N5 105.5(4) . . ?
C7 N6 Eu1 129.9(3) . . ?
N5 N6 Eu1 123.7(3) . . ?
O2 N7 O1 124.0(4) . . ?
O2 N7 C2 118.2(4) . . ?
O1 N7 C2 117.8(4) . . ?
C12 N8 N9 110.3(3) . . ?
C12 N8 B2 129.4(3) . . ?
N9 N8 B2 119.9(3) . . ?
C10 N9 N8 106.4(3) . . ?
C10 N9 Eu1 130.9(3) . . ?
N8 N9 Eu1 122.3(3) . . ?
C15 N10 N11 109.6(4) . . ?
C15 N10 B2 127.3(4) . . ?
N11 N10 B2 123.0(4) . . ?
C13 N11 N10 105.5(4) . . ?
C13 N11 Eu1 128.6(3) . . ?
N10 N11 Eu1 124.0(3) . . ?
C18 N12 N13 109.3(4) . . ?
C18 N12 B2 125.8(4) . . ?
N13 N12 B2 124.9(3) . . ?
C16 N13 N12 106.1(3) . . ?
C16 N13 Eu1 128.3(3) . . ?
N12 N13 Eu1 122.4(3) . . ?
O4 N14 O3 124.3(4) . . ?
O4 N14 C11 117.4(4) . . ?
O3 N14 C11 118.3(4) . . ?
C21 N15 N16 111.2(3) . . ?
C21 N15 B3 129.6(4) . . ?
N16 N15 B3 119.2(3) . . ?
C19 N16 N15 105.4(3) . . ?
C19 N16 Eu1 132.2(3) . . ?
N15 N16 Eu1 122.2(2) . . ?
C24 N17 N18 109.0(4) . . ?
C24 N17 B3 127.9(4) . . ?
N18 N17 B3 123.2(3) . . ?
C22 N18 N17 105.8(3) . . ?
C22 N18 Eu1 128.2(3) . . ?
N17 N18 Eu1 122.6(3) . . ?
C27 N19 N20 110.2(4) . . ?
C27 N19 B3 125.9(4) . . ?
N20 N19 B3 123.8(3) . . ?
C25 N20 N19 105.0(3) . . ?
C25 N20 Eu1 130.3(3) . . ?
N19 N20 Eu1 122.4(3) . . ?
O5 N21 O6 124.1(4) . . ?
O5 N21 C20 118.3(4) . . ?
O6 N21 C20 117.6(4) . . ?
N2 C1 C2 108.7(4) . . ?
N2 C1 H1A 125.7 . . ?
C2 C1 H1A 125.7 . . ?
C3 C2 C1 107.0(4) . . ?
C3 C2 N7 126.5(4) . . ?
C1 C2 N7 126.4(4) . . ?
N1 C3 C2 106.0(4) . . ?
N1 C3 H3A 127.0 . . ?
C2 C3 H3A 127.0 . . ?
N4 C4 C6 110.8(4) . . ?
N4 C4 H4 124.6 . . ?
C6 C4 H4 124.6 . . ?
C6 C5 N3 108.4(4) . . ?
C6 C5 H5 125.8 . . ?
N3 C5 H5 125.8 . . ?
C5 C6 C4 105.9(4) . . ?
C5 C6 H6 127.1 . . ?
C4 C6 H6 127.1 . . ?
N6 C7 C8 112.2(4) . . ?
N6 C7 H7 123.9 . . ?
C8 C7 H7 123.9 . . ?
C9 C8 C7 103.5(5) . . ?
C9 C8 H8 128.2 . . ?
C7 C8 H8 128.2 . . ?
N5 C9 C8 109.6(4) . . ?
N5 C9 H9 125.2 . . ?
C8 C9 H9 125.2 . . ?
N9 C10 C11 109.4(4) . . ?
N9 C10 H10 125.3 . . ?
C11 C10 H10 125.3 . . ?
C12 C11 C10 106.8(4) . . ?
C12 C11 N14 126.2(4) . . ?
C10 C11 N14 126.5(4) . . ?
N8 C12 C11 107.1(4) . . ?
N8 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
N11 C13 C14 111.0(4) . . ?
N11 C13 H13 124.5 . . ?
C14 C13 H13 124.5 . . ?
C15 C14 C13 104.9(4) . . ?
C15 C14 H14 127.5 . . ?
C13 C14 H14 127.5 . . ?
N10 C15 C14 109.0(4) . . ?
N10 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
N13 C16 C17 111.5(4) . . ?
N13 C16 H16 124.2 . . ?
C17 C16 H16 124.2 . . ?
C18 C17 C16 104.3(4) . . ?
C18 C17 H17 127.9 . . ?
C16 C17 H17 127.9 . . ?
N12 C18 C17 108.8(4) . . ?
N12 C18 H18 125.6 . . ?
C17 C18 H18 125.6 . . ?
N16 C19 C20 110.0(4) . . ?
N16 C19 H19 125.0 . . ?
C20 C19 H19 125.0 . . ?
C21 C20 C19 106.5(4) . . ?
C21 C20 N21 127.2(4) . . ?
C19 C20 N21 126.3(4) . . ?
N15 C21 C20 106.9(4) . . ?
N15 C21 H21 126.5 . . ?
C20 C21 H21 126.5 . . ?
N18 C22 C23 110.8(4) . . ?
N18 C22 H22 124.6 . . ?
C23 C22 H22 124.6 . . ?
C24 C23 C22 104.6(4) . . ?
C24 C23 H23 127.7 . . ?
C22 C23 H23 127.7 . . ?
N17 C24 C23 109.9(4) . . ?
N17 C24 H24 125.1 . . ?
C23 C24 H24 125.1 . . ?
N20 C25 C26 111.3(4) . . ?
N20 C25 H25 124.4 . . ?
C26 C25 H25 124.4 . . ?
C27 C26 C25 104.8(4) . . ?
C27 C26 H26 127.6 . . ?
C25 C26 H26 127.6 . . ?
N19 C27 C26 108.7(4) . . ?
N19 C27 H27 125.7 . . ?
C26 C27 H27 125.7 . . ?
N3 B1 N1 107.6(4) . . ?
N3 B1 N5 112.1(4) . . ?
N1 B1 N5 108.7(4) . . ?
N3 B1 H1 115(2) . . ?
N1 B1 H1 110(2) . . ?
N5 B1 H1 104(2) . . ?
N12 B2 N8 109.4(4) . . ?
N12 B2 N10 111.9(4) . . ?
N8 B2 N10 106.6(4) . . ?
N12 B2 H2 116(2) . . ?
N8 B2 H2 104(2) . . ?
N10 B2 H2 108(3) . . ?
N17 B3 N19 112.1(4) . . ?
N17 B3 N15 109.1(4) . . ?
N19 B3 N15 108.5(4) . . ?
N17 B3 H3 111(2) . . ?
N19 B3 H3 110(2) . . ?
N15 B3 H3 106(2) . . ?
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 N18 2.525(4) . ?
Eu1 N20 2.531(4) . ?
Eu1 N6 2.531(4) . ?
Eu1 N11 2.533(4) . ?
Eu1 N13 2.541(4) . ?
Eu1 N4 2.542(4) . ?
Eu1 N16 2.727(4) . ?
Eu1 N2 2.740(4) . ?
Eu1 N9 2.749(4) . ?
O1 N7 1.243(5) . ?
O2 N7 1.238(4) . ?
O3 N14 1.236(5) . ?
O4 N14 1.234(4) . ?
O5 N21 1.233(4) . ?
O6 N21 1.237(4) . ?
N1 C3 1.333(5) . ?
N1 N2 1.366(5) . ?
N1 B1 1.536(6) . ?
N2 C1 1.327(5) . ?
N3 C5 1.363(5) . ?
N3 N4 1.379(5) . ?
N3 B1 1.533(6) . ?
N4 C4 1.331(5) . ?
N5 C9 1.333(6) . ?
N5 N6 1.375(4) . ?
N5 B1 1.548(6) . ?
N6 C7 1.323(6) . ?
N7 C2 1.426(5) . ?
N8 C12 1.337(5) . ?
N8 N9 1.384(4) . ?
N8 B2 1.541(6) . ?
N9 C10 1.320(5) . ?
N10 C15 1.338(6) . ?
N10 N11 1.376(4) . ?
N10 B2 1.551(6) . ?
N11 C13 1.327(6) . ?
N12 C18 1.353(5) . ?
N12 N13 1.372(4) . ?
N12 B2 1.529(6) . ?
N13 C16 1.329(5) . ?
N14 C11 1.434(5) . ?
N15 C21 1.322(5) . ?
N15 N16 1.376(4) . ?
N15 B3 1.547(6) . ?
N16 C19 1.328(5) . ?
N17 C24 1.339(5) . ?
N17 N18 1.377(4) . ?
N17 B3 1.527(6) . ?
N18 C22 1.350(6) . ?
N19 C27 1.336(5) . ?
N19 N20 1.373(5) . ?
N19 B3 1.537(6) . ?
N20 C25 1.337(5) . ?
N21 C20 1.435(5) . ?
C1 C2 1.403(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.382(6) . ?
C3 H3A 0.9500 . ?
C4 C6 1.385(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.354(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.381(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.397(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.356(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.394(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.382(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.367(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
B1 H1 1.04(4) . ?
B2 H2 1.04(4) . ?
B3 H3 1.09(4) . ?
