#------------------------------------------------------------------------------
#$Date: 2024-11-21 17:53:06 +0200 (Thu, 21 Nov 2024) $
#$Revision: 296047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/94/4309447.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_4309447
loop_
_publ_author_name
'Xuenian Chen'
'Soyoung Lim'
'Christine E. Plečnik'
'Shengming Liu'
'Bin Du'
'Edward A. Meyers'
'Sheldon G. Shore'
_publ_section_title
;
Europium(II) and Ytterbium(II) Cyclic Organohydroborates with Agostic
Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6052
_journal_page_last               6061
_journal_paper_doi               10.1021/ic050573i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C48 H104 B4 Eu N2 O2'
_chemical_formula_weight         936.53
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.3315(3)
_cell_length_b                   17.2577(2)
_cell_length_c                   19.4755(2)
_cell_measurement_temperature    240(2)
_cell_volume                     10866.7(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6084
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.8057
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.523(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6084
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.176
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0316P)²+9.6428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                5385
_reflns_number_total             6084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050573isi20050413_044257_3.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309447
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.0000 0.5000 2.74483(2) 0.02997(5) Uani 1 2 d S . .
N N 0.09275(8) 0.74027(12) 2.87436(14) 0.0419(5) Uani 1 1 d . . .
C5 C 0.12078(15) 0.7605(2) 2.8157(2) 0.0755(12) Uani 1 1 d . . .
H5A H 0.1170 0.8145 2.8035 0.113 Uiso 1 1 calc . . .
H5B H 0.1142 0.7281 2.7765 0.113 Uiso 1 1 calc . . .
H5C H 0.1493 0.7519 2.8291 0.113 Uiso 1 1 calc . . .
C6 C 0.0988(2) 0.6588(2) 2.8934(3) 0.1031(18) Uani 1 1 d . . .
H6A H 0.0912 0.6259 2.8550 0.155 Uiso 1 1 calc . . .
H6B H 0.0816 0.6465 2.9327 0.155 Uiso 1 1 calc . . .
H6C H 0.1276 0.6502 2.9050 0.155 Uiso 1 1 calc . . .
C3 C 0.10297(11) 0.7914(2) 2.93425(18) 0.0591(8) Uani 1 1 d . . .
H3A H 0.1003 0.8453 2.9207 0.089 Uiso 1 1 calc . . .
H3B H 0.1311 0.7815 2.9490 0.089 Uiso 1 1 calc . . .
H3C H 0.0841 0.7806 2.9718 0.089 Uiso 1 1 calc . . .
C4 C 0.04917(12) 0.7532(2) 2.8511(3) 0.0662(10) Uani 1 1 d . . .
H4A H 0.0457 0.8069 2.8375 0.099 Uiso 1 1 calc . . .
H4C H 0.0303 0.7412 2.8883 0.099 Uiso 1 1 calc . . .
H4B H 0.0433 0.7198 2.8122 0.099 Uiso 1 1 calc . . .
B1 B -0.06712(10) 0.54211(17) 2.82818(16) 0.0358(6) Uani 1 1 d . . .
H1A H -0.0708(9) 0.5459(17) 2.7654(15) 0.039(8) Uiso 1 1 d . . .
H1B H -0.0496(10) 0.4833(18) 2.8361(18) 0.045(9) Uiso 1 1 d . . .
C11 C -0.04130(10) 0.61720(19) 2.85543(18) 0.0425(8) Uani 1 1 d . . .
H11 H -0.0114(11) 0.6251(17) 2.8308(16) 0.034(7) Uiso 1 1 d . . .
C12 C -0.03264(10) 0.60727(19) 2.93278(17) 0.0562(8) Uani 1 1 d . . .
H12A H -0.0121 0.5659 2.9384 0.067 Uiso 1 1 calc . . .
H12B H -0.0201 0.6553 2.9498 0.067 Uiso 1 1 calc . . .
C13 C -0.06870(15) 0.5888(3) 2.97654(18) 0.0798(12) Uani 1 1 d . . .
H13A H -0.0819 0.6378 2.9895 0.096 Uiso 1 1 calc . . .
H13B H -0.0584 0.5650 3.0189 0.096 Uiso 1 1 calc . . .
C14 C -0.10214(11) 0.53563(17) 2.94687(16) 0.0517(8) Uani 1 1 d . . .
H14A H -0.1280 0.5450 2.9719 0.062 Uiso 1 1 calc . . .
H14B H -0.0940 0.4818 2.9555 0.062 Uiso 1 1 calc . . .
C15 C -0.11078(9) 0.54497(16) 2.86952(15) 0.0416(6) Uani 1 1 d . . .
H15 H -0.1272(18) 0.501(2) 2.860(3) 0.094(17) Uiso 1 1 d . . .
C16 C -0.13394(10) 0.61926(19) 2.85322(18) 0.0524(7) Uani 1 1 d . . .
H16A H -0.1594 0.6206 2.8806 0.063 Uiso 1 1 calc . . .
H16B H -0.1420 0.6184 2.8047 0.063 Uiso 1 1 calc . . .
C17 C -0.10941(12) 0.69342(18) 2.86702(18) 0.0553(8) Uani 1 1 d . . .
H17A H -0.1242 0.7373 2.8466 0.066 Uiso 1 1 calc . . .
H17B H -0.1082 0.7021 2.9167 0.066 Uiso 1 1 calc . . .
C18 C -0.06564(11) 0.69167(17) 2.83877(19) 0.0550(8) Uani 1 1 d . . .
H18A H -0.0504 0.7361 2.8573 0.066 Uiso 1 1 calc . . .
H18B H -0.0669 0.6977 2.7888 0.066 Uiso 1 1 calc . . .
B2 B 0.03306(12) 0.6190(2) 2.65895(19) 0.0389(8) Uani 1 1 d . . .
H2B H 0.0390(10) 0.6250(17) 2.7158(17) 0.048(8) Uiso 1 1 d . . .
H2A H 0.0387(8) 0.5615(17) 2.6462(15) 0.033(7) Uiso 1 1 d . . .
C25 C 0.05980(9) 0.67580(17) 2.61069(16) 0.0434(7) Uani 1 1 d . . .
H25 H 0.0877(11) 0.6719(18) 2.6155(17) 0.052(9) Uiso 1 1 d . . .
C24 C 0.04929(10) 0.6601(2) 2.53447(16) 0.0547(8) Uani 1 1 d . . .
H24A H 0.0642 0.6977 2.5060 0.066 Uiso 1 1 calc . . .
H24B H 0.0594 0.6084 2.5222 0.066 Uiso 1 1 calc . . .
C23 C 0.00321(10) 0.6648(3) 2.51745(18) 0.0599(9) Uani 1 1 d . . .
H23A H -0.0014 0.6400 2.4729 0.072 Uiso 1 1 calc . . .
H23B H -0.0045 0.7195 2.5128 0.072 Uiso 1 1 calc . . .
C22 C -0.02563(10) 0.6269(2) 2.57077(19) 0.0641(10) Uani 1 1 d . . .
H22A H -0.0540 0.6445 2.5621 0.077 Uiso 1 1 calc . . .
H22B H -0.0251 0.5706 2.5638 0.077 Uiso 1 1 calc . . .
C21 C -0.01502(11) 0.6437(2) 2.64540(18) 0.0535(8) Uani 1 1 d . . .
H21 H -0.0344(10) 0.6103(18) 2.6691(18) 0.048(9) Uiso 1 1 d . . .
C28 C -0.02046(13) 0.7291(2) 2.6672(2) 0.0704(11) Uani 1 1 d . . .
H28A H -0.0488 0.7450 2.6563 0.084 Uiso 1 1 calc . . .
H28B H -0.0173 0.7323 2.7171 0.084 Uiso 1 1 calc . . .
C27 C 0.00928(13) 0.7875(2) 2.6342(2) 0.0680(10) Uani 1 1 d . . .
H27A H 0.0000 0.7983 2.5873 0.082 Uiso 1 1 calc . . .
H27B H 0.0080 0.8362 2.6600 0.082 Uiso 1 1 calc . . .
C26 C 0.05391(13) 0.75997(19) 2.6318(2) 0.0595(9) Uani 1 1 d . . .
H26A H 0.0662 0.7673 2.6774 0.071 Uiso 1 1 calc . . .
H26B H 0.0692 0.7929 2.5996 0.071 Uiso 1 1 calc . . .
O30 O 0.06509(11) 0.94560(16) 2.83759(17) 0.0866(9) Uani 1 1 d . . .
C31 C 0.0659(2) 1.0043(3) 2.8868(3) 0.0969(17) Uani 1 1 d . . .
H31A H 0.0921 1.0030 2.9119 0.116 Uiso 1 1 calc . . .
H31B H 0.0433 0.9969 2.9197 0.116 Uiso 1 1 calc . . .
C32 C 0.0613(4) 1.0771(4) 2.8524(4) 0.167(4) Uani 1 1 d . . .
H32A H 0.0357 1.1025 2.8672 0.200 Uiso 1 1 calc . . .
H32B H 0.0846 1.1112 2.8636 0.200 Uiso 1 1 calc . . .
C33 C 0.0600(3) 1.0632(4) 2.7810(4) 0.140(3) Uani 1 1 d . . .
H33A H 0.0801 1.0961 2.7570 0.168 Uiso 1 1 calc . . .
H33B H 0.0324 1.0738 2.7627 0.168 Uiso 1 1 calc . . .
C34 C 0.0709(2) 0.9791(4) 2.7726(3) 0.116(2) Uani 1 1 d . . .
H34A H 0.0528 0.9545 2.7386 0.140 Uiso 1 1 calc . . .
H34B H 0.0996 0.9732 2.7577 0.140 Uiso 1 1 calc . . .
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'
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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Eu B1 109.31(14) . 2_565 ?
B1 Eu B2 103.62(10) . 2_565 ?
B1 Eu B2 116.24(10) 2_565 2_565 ?
B1 Eu B2 116.24(10) . . ?
B1 Eu B2 103.62(10) 2_565 . ?
B2 Eu B2 108.30(16) 2_565 . ?
B1 Eu C21 132.19(9) . 2_565 ?
B1 Eu C21 91.84(9) 2_565 2_565 ?
B2 Eu C21 30.78(9) 2_565 2_565 ?
B2 Eu C21 98.43(11) . 2_565 ?
B1 Eu C21 91.84(9) . . ?
B1 Eu C21 132.19(9) 2_565 . ?
B2 Eu C21 98.43(11) 2_565 . ?
B2 Eu C21 30.78(9) . . ?
C21 Eu C21 105.08(14) 2_565 . ?
B1 Eu C11 30.19(8) . . ?
B1 Eu C11 95.50(9) 2_565 . ?
B2 Eu C11 133.11(9) 2_565 . ?
B2 Eu C11 95.44(10) . . ?
C21 Eu C11 162.32(9) 2_565 . ?
C21 Eu C11 81.68(9) . . ?
B1 Eu C11 95.50(9) . 2_565 ?
B1 Eu C11 30.19(8) 2_565 2_565 ?
B2 Eu C11 95.44(10) 2_565 2_565 ?
B2 Eu C11 133.11(9) . 2_565 ?
C21 Eu C11 81.68(9) 2_565 2_565 ?
C21 Eu C11 162.32(9) . 2_565 ?
C11 Eu C11 96.75(12) . 2_565 ?
B1 Eu H1A 26.0(7) . . ?
B1 Eu H1A 135.3(7) 2_565 . ?
B2 Eu H1A 88.8(7) 2_565 . ?
B2 Eu H1A 102.3(7) . . ?
C21 Eu H1A 119.5(7) 2_565 . ?
C21 Eu H1A 72.9(7) . . ?
C11 Eu H1A 46.1(7) . . ?
C11 Eu H1A 118.5(7) 2_565 . ?
B1 Eu H1B 24.5(8) . . ?
B1 Eu H1B 93.3(8) 2_565 . ?
B2 Eu H1B 95.6(8) 2_565 . ?
B2 Eu H1B 140.0(8) . . ?
C21 Eu H1B 117.2(8) 2_565 . ?
C21 Eu H1B 116.1(8) . . ?
C11 Eu H1B 46.4(7) . . ?
C11 Eu H1B 73.1(8) 2_565 . ?
H1A Eu H1B 45.4(10) . . ?
B1 Eu H11 48.9(7) . . ?
B1 Eu H11 87.4(7) 2_565 . ?
B2 Eu H11 150.3(7) 2_565 . ?
B2 Eu H11 80.9(7) . . ?
C21 Eu H11 178.9(8) 2_565 . ?
C21 Eu H11 74.9(6) . . ?
C11 Eu H11 18.7(7) . . ?
C11 Eu H11 98.1(6) 2_565 . ?
H1A Eu H11 61.5(10) . . ?
H1B Eu H11 63.7(10) . . ?
B1 Eu H2B 106.9(7) . . ?
B1 Eu H2B 88.0(7) 2_565 . ?
B2 Eu H2B 131.3(7) 2_565 . ?
B2 Eu H2B 23.2(7) . . ?
C21 Eu H2B 116.5(7) 2_565 . ?
C21 Eu H2B 44.3(7) . . ?
C11 Eu H2B 79.9(7) . . ?
C11 Eu H2B 118.0(7) 2_565 . ?
H1A Eu H2B 102.9(10) . . ?
H1B Eu H2B 126.2(10) . . ?
H11 Eu H2B 62.6(10) . . ?
B1 Eu H2A 135.6(6) . . ?
B1 Eu H2A 99.5(6) 2_565 . ?
B2 Eu H2A 92.4(6) 2_565 . ?
B2 Eu H2A 21.1(6) . . ?
C21 Eu H2A 77.8(7) 2_565 . ?
C21 Eu H2A 44.4(6) . . ?
C11 Eu H2A 116.6(7) . . ?
C11 Eu H2A 124.3(6) 2_565 . ?
H1A Eu H2A 116.8(9) . . ?
H1B Eu H2A 160.1(10) . . ?
H11 Eu H2A 101.5(10) . . ?
H2B Eu H2A 40.1(10) . . ?
B1 Eu H21 79.1(7) . . ?
B1 Eu H21 146.3(7) 2_565 . ?
B2 Eu H21 91.9(7) 2_565 . ?
B2 Eu H21 46.8(7) . . ?
C21 Eu H21 106.5(7) 2_565 . ?
C21 Eu H21 16.0(7) . . ?
C11 Eu H21 75.5(7) . . ?
C11 Eu H21 171.8(7) 2_565 . ?
H1A Eu H21 57.9(10) . . ?
H1B Eu H21 102.5(11) . . ?
H11 Eu H21 73.7(9) . . ?
H2B Eu H21 58.6(10) . . ?
H2A Eu H21 58.9(10) . . ?
C6 N C4 110.1(3) . . ?
C6 N C5 109.6(4) . . ?
C4 N C5 107.7(3) . . ?
C6 N C3 109.8(3) . . ?
C4 N C3 110.8(3) . . ?
C5 N C3 108.8(3) . . ?
N C5 H5A 109.5 . . ?
N C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N C6 H6A 109.5 . . ?
N C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N C3 H3A 109.5 . . ?
N C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N C4 H4A 109.5 . . ?
N C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
N C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
C15 B1 C11 105.0(2) . . ?
C15 B1 Eu 165.00(19) . . ?
C11 B1 Eu 89.89(17) . . ?
C15 B1 H1A 114.0(14) . . ?
C11 B1 H1A 109.3(14) . . ?
Eu B1 H1A 60.9(14) . . ?
C15 B1 H1B 112.4(17) . . ?
C11 B1 H1B 113.4(17) . . ?
Eu B1 H1B 58.5(17) . . ?
H1A B1 H1B 103(2) . . ?
C18 C11 C12 113.0(3) . . ?
C18 C11 B1 109.4(3) . . ?
C12 C11 B1 108.8(3) . . ?
C18 C11 Eu 126.2(2) . . ?
C12 C11 Eu 120.3(2) . . ?
B1 C11 Eu 59.92(14) . . ?
C18 C11 H11 104.8(16) . . ?
C12 C11 H11 106.5(17) . . ?
B1 C11 H11 114.2(17) . . ?
Eu C11 H11 54.5(16) . . ?
C13 C12 C11 116.3(3) . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 C14 117.9(3) . . ?
C12 C13 H13A 107.8 . . ?
C14 C13 H13A 107.8 . . ?
C12 C13 H13B 107.8 . . ?
C14 C13 H13B 107.8 . . ?
H13A C13 H13B 107.2 . . ?
C13 C14 C15 115.7(3) . . ?
C13 C14 H14A 108.3 . . ?
C15 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
C15 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C14 112.5(2) . . ?
C16 C15 B1 110.5(2) . . ?
C14 C15 B1 108.9(3) . . ?
C16 C15 H15 111(3) . . ?
C14 C15 H15 102(4) . . ?
B1 C15 H15 112(4) . . ?
C15 C16 C17 114.5(3) . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 113.8(3) . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C11 114.6(3) . . ?
C17 C18 H18A 108.6 . . ?
C11 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C11 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C25 B2 C21 104.9(2) . . ?
C25 B2 Eu 168.7(2) . . ?
C21 B2 Eu 85.78(18) . . ?
C25 B2 H2B 115.2(17) . . ?
C21 B2 H2B 107.2(16) . . ?
Eu B2 H2B 63.6(16) . . ?
C25 B2 H2A 110.4(16) . . ?
C21 B2 H2A 112.2(15) . . ?
Eu B2 H2A 61.3(16) . . ?
H2B B2 H2A 107(2) . . ?
C26 C25 C24 113.5(3) . . ?
C26 C25 B2 110.9(3) . . ?
C24 C25 B2 109.6(3) . . ?
C26 C25 H25 100(2) . . ?
C24 C25 H25 108(2) . . ?
B2 C25 H25 115(2) . . ?
C23 C24 C25 114.4(3) . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C23 C22 114.9(3) . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C21 C22 C23 115.2(3) . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C21 C28 114.8(3) . . ?
C22 C21 B2 108.6(3) . . ?
C28 C21 B2 108.3(3) . . ?
C22 C21 Eu 117.8(2) . . ?
C28 C21 Eu 126.4(2) . . ?
B2 C21 Eu 63.44(15) . . ?
C22 C21 H21 101(2) . . ?
C28 C21 H21 111.3(19) . . ?
B2 C21 H21 112.5(19) . . ?
Eu C21 H21 49.1(19) . . ?
C27 C28 C21 116.2(3) . . ?
C27 C28 H28A 108.2 . . ?
C21 C28 H28A 108.2 . . ?
C27 C28 H28B 108.2 . . ?
C21 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C26 C27 C28 113.8(3) . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C26 C25 115.2(3) . . ?
C27 C26 H26A 108.5 . . ?
C25 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C31 O30 C34 108.6(4) . . ?
O30 C31 C32 108.3(5) . . ?
O30 C31 H31A 110.0 . . ?
C32 C31 H31A 110.0 . . ?
O30 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
C33 C32 C31 108.3(6) . . ?
C33 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C32 C33 C34 105.3(5) . . ?
C32 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
C32 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
O30 C34 C33 105.6(5) . . ?
O30 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
O30 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
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
Eu B1 2.806(3) . ?
Eu B1 2.806(3) 2_565 ?
Eu B2 2.856(4) 2_565 ?
Eu B2 2.856(4) . ?
Eu C21 3.184(3) 2_565 ?
Eu C21 3.184(3) . ?
Eu C11 3.242(3) . ?
Eu C11 3.242(3) 2_565 ?
Eu H1A 2.46(3) . ?
Eu H1B 2.41(4) . ?
Eu H11 2.76(3) . ?
Eu H2B 2.56(3) . ?
Eu H2A 2.53(3) . ?
Eu H21 2.65(3) . ?
N C6 1.466(5) . ?
N C4 1.497(5) . ?
N C5 1.499(5) . ?
N C3 1.500(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9701 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9701 . ?
C6 H6B 0.9699 . ?
C6 H6C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9699 . ?
C4 H4A 0.9700 . ?
C4 H4C 0.9699 . ?
C4 H4B 0.9701 . ?
B1 C15 1.626(4) . ?
B1 C11 1.630(4) . ?
B1 H1A 1.23(3) . ?
B1 H1B 1.17(3) . ?
C11 C18 1.541(5) . ?
C11 C12 1.542(5) . ?
C11 H11 1.09(3) . ?
C12 C13 1.479(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.531(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9799 . ?
C14 C15 1.541(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.518(4) . ?
C15 H15 0.94(5) . ?
C16 C17 1.529(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9801 . ?
C17 C18 1.519(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9799 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9801 . ?
B2 C25 1.610(5) . ?
B2 C21 1.634(5) . ?
B2 H2B 1.13(3) . ?
B2 H2A 1.04(3) . ?
C25 C26 1.522(5) . ?
C25 C24 1.547(5) . ?
C25 H25 0.91(4) . ?
C24 C23 1.528(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C23 C22 1.542(5) . ?
C23 H23A 0.9801 . ?
C23 H23B 0.9800 . ?
C22 C21 1.521(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C21 C28 1.544(6) . ?
C21 H21 0.97(3) . ?
C28 C27 1.533(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9799 . ?
C27 C26 1.520(6) . ?
C27 H27A 0.9801 . ?
C27 H27B 0.9800 . ?
C26 H26A 0.9799 . ?
C26 H26B 0.9800 . ?
O30 C31 1.394(6) . ?
O30 C34 1.403(6) . ?
C31 C32 1.432(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.411(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.503(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34A 0.9801 . ?
C34 H34B 0.9800 . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-21T17:51:22+02:00
;
 Changed the '_atom_site_type_symbol' data value for atom site 'Eu' from 'Ra'
 to 'Eu' after consulting the original publication.
;
