#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303383.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_4303383
loop_
_publ_author_name
'Shuang Yao'
'Hoi-Shan Chan'
'Chi-Keung Lam'
'Hung Kay Lee'
_publ_section_title
;
Synthesis, Structure, and Reaction Chemistry of Samarium(II), Europium(II),
and Ytterbium(II) Complexes of the Unsymmetrical Benzamidinate Ligand
[PhC(NSiMe3)(NC6H3Pri2-2,6)]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9936
_journal_page_last               9946
_journal_paper_doi               10.1021/ic901327m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C52 H78 Eu N4 O2 Si2'
_chemical_formula_weight         999.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.248(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   11.3897(11)
_cell_length_b                   20.474(2)
_cell_length_c                   35.475(3)
_cell_measurement_reflns_used    186
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      -14
_cell_volume                     8186.9(13)
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            55492
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.288825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3150
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         19706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0583P)²+2.0039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                8847
_reflns_number_total             19706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901327m_si_002_04.cif
_cod_data_source_block           YS13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        8186.9(14)
_cod_database_code               4303383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1' Eu 0.5000 0.5000 0.5000 0.05117(12) Uani 1 2 d S . .
Eu1 Eu 0.89588(3) 0.507797(12) 0.841986(8) 0.04510(10) Uani 1 1 d . . .
Si1 Si 0.79103(16) 0.56163(7) 0.93449(5) 0.0578(5) Uani 1 1 d . . .
Si1' Si 0.67614(16) 0.55190(9) 0.59688(5) 0.0690(5) Uani 1 1 d . . .
Si2 Si 0.62980(15) 0.61957(8) 0.80287(5) 0.0612(5) Uani 1 1 d . . .
N1' N 0.4059(4) 0.44189(19) 0.55408(11) 0.0418(10) Uani 1 1 d . . .
N1 N 0.8214(4) 0.39833(19) 0.87777(12) 0.0443(11) Uani 1 1 d . . .
N2 N 0.8116(4) 0.49990(18) 0.90391(12) 0.0511(12) Uani 1 1 d . . .
N2' N 0.5540(4) 0.5160(2) 0.57226(12) 0.0481(11) Uani 1 1 d . . .
N3 N 0.9775(4) 0.6143(2) 0.80917(12) 0.0467(11) Uani 1 1 d . . .
N4 N 0.7789(4) 0.6037(2) 0.81101(13) 0.0512(11) Uani 1 1 d . . .
O2 O 1.1129(4) 0.4957(2) 0.87299(13) 0.0821(14) Uani 1 1 d . . .
C1' C 0.3169(5) 0.3974(2) 0.56121(15) 0.0462(13) Uani 1 1 d . . .
C1 C 0.7997(5) 0.3295(2) 0.87700(15) 0.0474(14) Uani 1 1 d . . .
C2' C 0.3288(5) 0.3317(3) 0.5514(2) 0.0717(19) Uani 1 1 d . . .
C2 C 0.8924(6) 0.2860(3) 0.88768(16) 0.0593(16) Uani 1 1 d . . .
C3 C 0.8720(7) 0.2192(3) 0.8833(2) 0.079(2) Uani 1 1 d . . .
H3A H 0.9336 0.1900 0.8908 0.095 Uiso 1 1 calc R . .
C3' C 0.2425(7) 0.2879(3) 0.5578(3) 0.139(4) Uani 1 1 d . . .
H3'A H 0.2516 0.2441 0.5519 0.167 Uiso 1 1 calc R . .
C4 C 0.7631(7) 0.1956(3) 0.8684(2) 0.087(2) Uani 1 1 d . . .
H4A H 0.7509 0.1509 0.8655 0.105 Uiso 1 1 calc R . .
C4' C 0.1430(7) 0.3073(3) 0.5726(3) 0.145(4) Uani 1 1 d . . .
H4'A H 0.0864 0.2767 0.5773 0.174 Uiso 1 1 calc R . .
C5 C 0.6735(7) 0.2377(3) 0.85787(19) 0.077(2) Uani 1 1 d . . .
H5A H 0.5999 0.2209 0.8476 0.093 Uiso 1 1 calc R . .
C5' C 0.1280(6) 0.3718(3) 0.5805(2) 0.096(3) Uani 1 1 d . . .
H5'A H 0.0594 0.3850 0.5897 0.115 Uiso 1 1 calc R . .
C6' C 0.2129(5) 0.4179(3) 0.57490(16) 0.0533(15) Uani 1 1 d . . .
C6 C 0.6862(6) 0.3050(3) 0.86166(17) 0.0599(16) Uani 1 1 d . . .
C7' C 0.1837(5) 0.4878(3) 0.58116(18) 0.0615(17) Uani 1 1 d . . .
H7'A H 0.2573 0.5128 0.5817 0.074 Uiso 1 1 calc R . .
C7 C 0.5844(6) 0.3488(3) 0.8475(2) 0.076(2) Uani 1 1 d . . .
H7A H 0.6040 0.3928 0.8573 0.091 Uiso 1 1 calc R . .
C8' C 0.0973(7) 0.5126(3) 0.5475(2) 0.100(3) Uani 1 1 d . . .
H8'A H 0.1291 0.5045 0.5243 0.150 Uiso 1 1 calc R . .
H8'B H 0.0853 0.5587 0.5503 0.150 Uiso 1 1 calc R . .
H8'C H 0.0228 0.4903 0.5467 0.150 Uiso 1 1 calc R . .
C8 C 0.4681(7) 0.3272(4) 0.8620(3) 0.118(3) Uani 1 1 d . . .
H8A H 0.4811 0.3246 0.8893 0.177 Uiso 1 1 calc R . .
H8B H 0.4444 0.2852 0.8516 0.177 Uiso 1 1 calc R . .
H8C H 0.4067 0.3585 0.8541 0.177 Uiso 1 1 calc R . .
C9 C 0.5628(7) 0.3529(4) 0.8040(2) 0.116(3) Uani 1 1 d . . .
H9A H 0.6344 0.3664 0.7949 0.174 Uiso 1 1 calc R . .
H9B H 0.5011 0.3841 0.7962 0.174 Uiso 1 1 calc R . .
H9C H 0.5392 0.3108 0.7937 0.174 Uiso 1 1 calc R . .
C9' C 0.1370(8) 0.5005(3) 0.6188(2) 0.119(3) Uani 1 1 d . . .
H9'A H 0.1933 0.4847 0.6395 0.179 Uiso 1 1 calc R . .
H9'B H 0.0627 0.4783 0.6187 0.179 Uiso 1 1 calc R . .
H9'C H 0.1256 0.5466 0.6218 0.179 Uiso 1 1 calc R . .
C10' C 0.4360(6) 0.3073(3) 0.5337(2) 0.082(2) Uani 1 1 d . . .
H10A H 0.4776 0.3457 0.5257 0.098 Uiso 1 1 calc R . .
C10 C 1.0153(6) 0.3095(3) 0.9040(2) 0.077(2) Uani 1 1 d . . .
H10B H 1.0089 0.3562 0.9095 0.092 Uiso 1 1 calc R . .
C11' C 0.5215(7) 0.2713(4) 0.5637(2) 0.115(3) Uani 1 1 d . . .
H11A H 0.5889 0.2566 0.5526 0.172 Uiso 1 1 calc R . .
H11B H 0.4820 0.2344 0.5729 0.172 Uiso 1 1 calc R . .
H11C H 0.5475 0.3003 0.5845 0.172 Uiso 1 1 calc R . .
C11 C 1.0655(8) 0.2758(4) 0.9418(2) 0.123(3) Uani 1 1 d . . .
H11D H 1.0117 0.2817 0.9600 0.185 Uiso 1 1 calc R . .
H11E H 1.1410 0.2946 0.9515 0.185 Uiso 1 1 calc R . .
H11F H 1.0752 0.2299 0.9374 0.185 Uiso 1 1 calc R . .
C12' C 0.4020(7) 0.2654(4) 0.4992(2) 0.106(3) Uani 1 1 d . . .
H12A H 0.4723 0.2517 0.4893 0.159 Uiso 1 1 calc R . .
H12B H 0.3523 0.2899 0.4801 0.159 Uiso 1 1 calc R . .
H12C H 0.3598 0.2277 0.5061 0.159 Uiso 1 1 calc R . .
C12 C 1.1021(7) 0.3027(5) 0.8753(2) 0.127(3) Uani 1 1 d . . .
H12D H 1.0706 0.3244 0.8521 0.190 Uiso 1 1 calc R . .
H12E H 1.1138 0.2573 0.8703 0.190 Uiso 1 1 calc R . .
H12F H 1.1766 0.3222 0.8855 0.190 Uiso 1 1 calc R . .
C13 C 0.7940(4) 0.4351(2) 0.90540(14) 0.0404(12) Uani 1 1 d . . .
C13' C 0.4753(5) 0.4728(2) 0.58171(15) 0.0426(13) Uani 1 1 d . . .
C14 C 0.7456(5) 0.4079(2) 0.93962(14) 0.0465(14) Uani 1 1 d . . .
C14' C 0.4651(5) 0.4617(3) 0.62318(16) 0.0543(15) Uani 1 1 d . . .
C15' C 0.4441(6) 0.5147(4) 0.64576(18) 0.080(2) Uani 1 1 d . . .
H15A H 0.4347 0.5562 0.6351 0.096 Uiso 1 1 calc R . .
C15 C 0.8215(6) 0.3808(3) 0.96900(17) 0.0658(17) Uani 1 1 d . . .
H15B H 0.9009 0.3748 0.9664 0.079 Uiso 1 1 calc R . .
C16' C 0.4372(8) 0.5057(5) 0.6843(2) 0.116(3) Uani 1 1 d . . .
H16A H 0.4230 0.5414 0.6992 0.139 Uiso 1 1 calc R . .
C16 C 0.7812(9) 0.3622(3) 1.00246(18) 0.089(2) Uani 1 1 d . . .
H16B H 0.8333 0.3435 1.0221 0.107 Uiso 1 1 calc R . .
C17 C 0.6650(9) 0.3712(3) 1.0067(2) 0.092(3) Uani 1 1 d . . .
H17A H 0.6388 0.3606 1.0295 0.110 Uiso 1 1 calc R . .
C17' C 0.4507(9) 0.4462(7) 0.7002(2) 0.126(4) Uani 1 1 d . . .
H17B H 0.4442 0.4408 0.7258 0.151 Uiso 1 1 calc R . .
C18 C 0.5875(7) 0.3958(4) 0.9772(2) 0.096(3) Uani 1 1 d . . .
H18A H 0.5074 0.3995 0.9794 0.115 Uiso 1 1 calc R . .
C18' C 0.4739(8) 0.3937(5) 0.6789(2) 0.113(3) Uani 1 1 d . . .
H18B H 0.4868 0.3528 0.6903 0.136 Uiso 1 1 calc R . .
C19 C 0.6278(6) 0.4154(3) 0.94395(18) 0.0752(19) Uani 1 1 d . . .
H19A H 0.5750 0.4337 0.9244 0.090 Uiso 1 1 calc R . .
C19' C 0.4784(6) 0.4015(4) 0.64023(19) 0.081(2) Uani 1 1 d . . .
H19B H 0.4905 0.3651 0.6256 0.097 Uiso 1 1 calc R . .
C20 C 0.8469(8) 0.5492(4) 0.98535(18) 0.105(3) Uani 1 1 d . . .
H20A H 0.8041 0.5141 0.9951 0.158 Uiso 1 1 calc R . .
H20B H 0.8359 0.5885 0.9992 0.158 Uiso 1 1 calc R . .
H20C H 0.9298 0.5386 0.9883 0.158 Uiso 1 1 calc R . .
C20' C 0.7632(8) 0.4957(4) 0.6320(3) 0.145(4) Uani 1 1 d . . .
H20D H 0.7159 0.4837 0.6512 0.218 Uiso 1 1 calc R . .
H20E H 0.8338 0.5175 0.6436 0.218 Uiso 1 1 calc R . .
H20F H 0.7844 0.4572 0.6191 0.218 Uiso 1 1 calc R . .
C21 C 0.6327(6) 0.5866(3) 0.9321(2) 0.093(2) Uani 1 1 d . . .
H21A H 0.5883 0.5515 0.9411 0.140 Uiso 1 1 calc R . .
H21B H 0.6008 0.5965 0.9062 0.140 Uiso 1 1 calc R . .
H21C H 0.6276 0.6245 0.9477 0.140 Uiso 1 1 calc R . .
C21' C 0.7699(6) 0.5748(3) 0.5604(2) 0.095(2) Uani 1 1 d . . .
H21D H 0.7270 0.6045 0.5425 0.143 Uiso 1 1 calc R . .
H21E H 0.7901 0.5363 0.5473 0.143 Uiso 1 1 calc R . .
H21F H 0.8410 0.5955 0.5725 0.143 Uiso 1 1 calc R . .
C22 C 0.8761(6) 0.6304(3) 0.9175(2) 0.093(2) Uani 1 1 d . . .
H22A H 0.9579 0.6181 0.9188 0.140 Uiso 1 1 calc R . .
H22B H 0.8701 0.6680 0.9333 0.140 Uiso 1 1 calc R . .
H22C H 0.8443 0.6407 0.8916 0.140 Uiso 1 1 calc R . .
C22' C 0.6497(7) 0.6285(4) 0.6224(3) 0.138(4) Uani 1 1 d . . .
H22D H 0.6056 0.6585 0.6049 0.207 Uiso 1 1 calc R . .
H22E H 0.7244 0.6477 0.6326 0.207 Uiso 1 1 calc R . .
H22F H 0.6054 0.6188 0.6427 0.207 Uiso 1 1 calc R . .
C23 C 1.0763(4) 0.6476(2) 0.79812(14) 0.0412(12) Uani 1 1 d . . .
C23' C 0.3426(7) 0.6333(3) 0.5354(2) 0.087(2) Uani 1 1 d . . .
H23A H 0.4211 0.6510 0.5435 0.105 Uiso 1 1 calc R . .
H23B H 0.3187 0.6084 0.5563 0.105 Uiso 1 1 calc R . .
C24 C 1.1175(5) 0.6298(3) 0.76397(15) 0.0553(15) Uani 1 1 d . . .
C24' C 0.2582(10) 0.6862(4) 0.5245(3) 0.141(4) Uani 1 1 d . . .
H24A H 0.2023 0.6895 0.5426 0.169 Uiso 1 1 calc R . .
H24B H 0.2998 0.7275 0.5241 0.169 Uiso 1 1 calc R . .
C25 C 1.2209(5) 0.6581(3) 0.75448(18) 0.0696(18) Uani 1 1 d . . .
H25A H 1.2481 0.6459 0.7320 0.084 Uiso 1 1 calc R . .
C25' C 0.1969(9) 0.6710(5) 0.4872(3) 0.138(4) Uani 1 1 d . . .
H25B H 0.2030 0.7072 0.4700 0.165 Uiso 1 1 calc R . .
H25C H 0.1135 0.6630 0.4884 0.165 Uiso 1 1 calc R . .
C26' C 0.2526(7) 0.6121(4) 0.4736(2) 0.097(2) Uani 1 1 d . . .
H26A H 0.1943 0.5776 0.4682 0.117 Uiso 1 1 calc R . .
H26B H 0.2854 0.6218 0.4504 0.117 Uiso 1 1 calc R . .
C26 C 1.2823(5) 0.7030(3) 0.7776(2) 0.0720(19) Uani 1 1 d . . .
H26C H 1.3503 0.7220 0.7708 0.086 Uiso 1 1 calc R . .
C27 C 1.2431(5) 0.7201(3) 0.81123(17) 0.0592(16) Uani 1 1 d . . .
H27A H 1.2871 0.7497 0.8274 0.071 Uiso 1 1 calc R . .
C28 C 1.1403(5) 0.6946(2) 0.82143(15) 0.0459(13) Uani 1 1 d . . .
C29 C 1.1035(5) 0.7154(3) 0.85921(15) 0.0550(15) Uani 1 1 d . . .
H29A H 1.0208 0.7020 0.8589 0.066 Uiso 1 1 calc R . .
C30 C 1.1765(7) 0.6810(4) 0.89224(18) 0.095(2) Uani 1 1 d . . .
H30A H 1.1708 0.6347 0.8884 0.142 Uiso 1 1 calc R . .
H30B H 1.1472 0.6923 0.9155 0.142 Uiso 1 1 calc R . .
H30C H 1.2579 0.6943 0.8938 0.142 Uiso 1 1 calc R . .
C31 C 1.1083(7) 0.7893(3) 0.86430(18) 0.088(2) Uani 1 1 d . . .
H31A H 1.0594 0.8097 0.8433 0.131 Uiso 1 1 calc R . .
H31B H 1.1886 0.8040 0.8652 0.131 Uiso 1 1 calc R . .
H31C H 1.0797 0.8007 0.8876 0.131 Uiso 1 1 calc R . .
C32 C 1.0554(7) 0.5788(4) 0.73747(19) 0.086(2) Uani 1 1 d . . .
H32A H 0.9771 0.5711 0.7450 0.103 Uiso 1 1 calc R . .
C33 C 1.1219(9) 0.5152(4) 0.7411(3) 0.134(4) Uani 1 1 d . . .
H33A H 1.1323 0.5011 0.7672 0.201 Uiso 1 1 calc R . .
H33B H 1.1981 0.5210 0.7330 0.201 Uiso 1 1 calc R . .
H33C H 1.0777 0.4828 0.7254 0.201 Uiso 1 1 calc R . .
C34 C 1.0364(8) 0.6022(5) 0.6961(2) 0.138(4) Uani 1 1 d . . .
H34A H 0.9925 0.6423 0.6943 0.207 Uiso 1 1 calc R . .
H34B H 0.9928 0.5697 0.6804 0.207 Uiso 1 1 calc R . .
H34C H 1.1119 0.6091 0.6878 0.207 Uiso 1 1 calc R . .
C35 C 0.8697(5) 0.6386(2) 0.80192(14) 0.0438(13) Uani 1 1 d . . .
C36 C 0.8450(5) 0.7044(3) 0.78280(19) 0.0577(16) Uani 1 1 d . . .
C37 C 0.8261(6) 0.7576(3) 0.8044(2) 0.084(2) Uani 1 1 d . . .
H37A H 0.8340 0.7540 0.8308 0.101 Uiso 1 1 calc R . .
C38 C 0.7949(7) 0.8172(4) 0.7869(4) 0.122(4) Uani 1 1 d . . .
H38A H 0.7828 0.8535 0.8017 0.146 Uiso 1 1 calc R . .
C39 C 0.7824(9) 0.8224(6) 0.7490(4) 0.139(6) Uani 1 1 d . . .
H39A H 0.7604 0.8623 0.7375 0.167 Uiso 1 1 calc R . .
C40 C 0.8009(8) 0.7715(5) 0.7274(3) 0.118(4) Uani 1 1 d . . .
H40A H 0.7910 0.7759 0.7011 0.141 Uiso 1 1 calc R . .
C41 C 0.8352(6) 0.7114(4) 0.7441(2) 0.092(2) Uani 1 1 d . . .
H41A H 0.8512 0.6764 0.7290 0.110 Uiso 1 1 calc R . .
C42 C 0.5572(6) 0.5420(4) 0.8134(2) 0.106(3) Uani 1 1 d . . .
H42A H 0.5805 0.5079 0.7974 0.159 Uiso 1 1 calc R . .
H42B H 0.4726 0.5473 0.8086 0.159 Uiso 1 1 calc R . .
H42C H 0.5808 0.5305 0.8396 0.159 Uiso 1 1 calc R . .
C43 C 0.5820(6) 0.6847(3) 0.83426(19) 0.084(2) Uani 1 1 d . . .
H43A H 0.6178 0.7255 0.8289 0.126 Uiso 1 1 calc R . .
H43B H 0.6063 0.6732 0.8605 0.126 Uiso 1 1 calc R . .
H43C H 0.4972 0.6890 0.8296 0.126 Uiso 1 1 calc R . .
C44 C 0.5717(6) 0.6406(4) 0.75271(18) 0.088(2) Uani 1 1 d . . .
H44A H 0.5946 0.6074 0.7361 0.132 Uiso 1 1 calc R . .
H44B H 0.6038 0.6819 0.7464 0.132 Uiso 1 1 calc R . .
H44C H 0.4868 0.6434 0.7497 0.132 Uiso 1 1 calc R . .
C45 C 0.9177(8) 0.3749(4) 0.7828(2) 0.110(3) Uani 1 1 d . . .
H45A H 1.0028 0.3791 0.7900 0.132 Uiso 1 1 calc R . .
H45B H 0.8872 0.3459 0.8007 0.132 Uiso 1 1 calc R . .
C46 C 0.8913(9) 0.3497(5) 0.7450(3) 0.147(4) Uani 1 1 d . . .
H46A H 0.9631 0.3482 0.7333 0.176 Uiso 1 1 calc R . .
H46B H 0.8609 0.3055 0.7459 0.176 Uiso 1 1 calc R . .
C47 C 0.8064(10) 0.3896(4) 0.7233(2) 0.139(4) Uani 1 1 d . . .
H47A H 0.7307 0.3672 0.7183 0.167 Uiso 1 1 calc R . .
H47B H 0.8320 0.4005 0.6991 0.167 Uiso 1 1 calc R . .
C48 C 0.7956(7) 0.4494(3) 0.7460(2) 0.086(2) Uani 1 1 d . . .
H48A H 0.8274 0.4867 0.7340 0.103 Uiso 1 1 calc R . .
H48B H 0.7130 0.4579 0.7481 0.103 Uiso 1 1 calc R . .
C49 C 1.1508(7) 0.4879(4) 0.9131(2) 0.092(2) Uani 1 1 d . . .
H49A H 1.1106 0.4513 0.9229 0.110 Uiso 1 1 calc R . .
H49B H 1.1338 0.5270 0.9268 0.110 Uiso 1 1 calc R . .
C50 C 1.2794(7) 0.4762(5) 0.9174(3) 0.117(3) Uani 1 1 d . . .
H50A H 1.2963 0.4298 0.9191 0.141 Uiso 1 1 calc R . .
H50B H 1.3192 0.4975 0.9401 0.141 Uiso 1 1 calc R . .
C51 C 1.3185(8) 0.5041(4) 0.8830(3) 0.122(3) Uani 1 1 d . . .
H51A H 1.3849 0.4796 0.8759 0.147 Uiso 1 1 calc R . .
H51B H 1.3421 0.5493 0.8872 0.147 Uiso 1 1 calc R . .
C52 C 1.2138(7) 0.4988(4) 0.8532(2) 0.104(3) Uani 1 1 d . . .
H52A H 1.2085 0.5366 0.8365 0.125 Uiso 1 1 calc R . .
H52B H 1.2188 0.4598 0.8380 0.125 Uiso 1 1 calc R . .
O1' O 0.3439(4) 0.5922(2) 0.50269(13) 0.0754(13) Uani 1 1 d . . .
O1 O 0.8616(4) 0.4379(2) 0.78272(12) 0.0827(14) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2' Eu1' N2' 180.000(1) . 3_666 ?
N2' Eu1' O1' 86.46(14) . . ?
N2' Eu1' O1' 93.54(14) 3_666 . ?
N2' Eu1' O1' 93.54(14) . 3_666 ?
N2' Eu1' O1' 86.46(14) 3_666 3_666 ?
O1' Eu1' O1' 180.0(2) . 3_666 ?
N2' Eu1' N1' 127.56(13) . 3_666 ?
N2' Eu1' N1' 52.44(13) 3_666 3_666 ?
O1' Eu1' N1' 92.93(13) . 3_666 ?
O1' Eu1' N1' 87.07(13) 3_666 3_666 ?
N2' Eu1' N1' 52.44(13) . . ?
N2' Eu1' N1' 127.56(13) 3_666 . ?
O1' Eu1' N1' 87.07(13) . . ?
O1' Eu1' N1' 92.93(13) 3_666 . ?
N1' Eu1' N1' 180.000(1) 3_666 . ?
N2' Eu1' C13' 26.24(13) . . ?
N2' Eu1' C13' 153.76(13) 3_666 . ?
O1' Eu1' C13' 86.55(13) . . ?
O1' Eu1' C13' 93.45(13) 3_666 . ?
N1' Eu1' C13' 153.80(12) 3_666 . ?
N1' Eu1' C13' 26.20(12) . . ?
N2' Eu1' C13' 153.76(13) . 3_666 ?
N2' Eu1' C13' 26.24(13) 3_666 3_666 ?
O1' Eu1' C13' 93.45(13) . 3_666 ?
O1' Eu1' C13' 86.55(13) 3_666 3_666 ?
N1' Eu1' C13' 26.20(12) 3_666 3_666 ?
N1' Eu1' C13' 153.80(12) . 3_666 ?
C13' Eu1' C13' 180.000(1) . 3_666 ?
N2 Eu1 O1 130.91(15) . . ?
N2 Eu1 N4 100.66(14) . . ?
O1 Eu1 N4 93.97(15) . . ?
N2 Eu1 O2 94.82(15) . . ?
O1 Eu1 O2 109.02(16) . . ?
N4 Eu1 O2 132.39(14) . . ?
N2 Eu1 N3 128.64(12) . . ?
O1 Eu1 N3 96.91(14) . . ?
N4 Eu1 N3 51.62(13) . . ?
O2 Eu1 N3 83.83(14) . . ?
N2 Eu1 N1 50.92(12) . . ?
O1 Eu1 N1 84.38(14) . . ?
N4 Eu1 N1 130.52(13) . . ?
O2 Eu1 N1 93.73(13) . . ?
N3 Eu1 N1 177.50(13) . . ?
N2 Eu1 C35 116.18(13) . . ?
O1 Eu1 C35 96.73(14) . . ?
N4 Eu1 C35 25.87(13) . . ?
O2 Eu1 C35 108.07(15) . . ?
N3 Eu1 C35 25.76(12) . . ?
N1 Eu1 C35 156.32(14) . . ?
N2 Eu1 C13 25.59(12) . . ?
O1 Eu1 C13 107.86(14) . . ?
N4 Eu1 C13 117.65(13) . . ?
O2 Eu1 C13 94.68(14) . . ?
N3 Eu1 C13 154.16(13) . . ?
N1 Eu1 C13 25.33(11) . . ?
C35 Eu1 C13 138.86(14) . . ?
N2 Si1 C20 117.5(3) . . ?
N2 Si1 C22 103.3(2) . . ?
C20 Si1 C22 107.4(4) . . ?
N2 Si1 C21 113.2(3) . . ?
C20 Si1 C21 106.2(4) . . ?
C22 Si1 C21 108.9(3) . . ?
N2' Si1' C21' 105.2(3) . . ?
N2' Si1' C22' 116.0(3) . . ?
C21' Si1' C22' 106.1(4) . . ?
N2' Si1' C20' 113.1(3) . . ?
C21' Si1' C20' 108.5(4) . . ?
C22' Si1' C20' 107.6(5) . . ?
N4 Si2 C42 105.3(3) . . ?
N4 Si2 C44 114.4(3) . . ?
C42 Si2 C44 106.5(4) . . ?
N4 Si2 C43 113.7(3) . . ?
C42 Si2 C43 108.4(3) . . ?
C44 Si2 C43 108.1(3) . . ?
C13' N1' C1' 122.8(4) . . ?
C13' N1' Eu1' 93.5(3) . . ?
C1' N1' Eu1' 143.6(3) . . ?
C13 N1 C1 121.5(4) . . ?
C13 N1 Eu1 89.9(3) . . ?
C1 N1 Eu1 148.5(3) . . ?
C13 N2 Si1 132.3(4) . . ?
C13 N2 Eu1 100.1(3) . . ?
Si1 N2 Eu1 127.6(2) . . ?
C13' N2' Si1' 133.4(4) . . ?
C13' N2' Eu1' 95.4(3) . . ?
Si1' N2' Eu1' 128.9(2) . . ?
C35 N3 C23 121.3(4) . . ?
C35 N3 Eu1 91.1(3) . . ?
C23 N3 Eu1 147.5(3) . . ?
C35 N4 Si2 130.0(4) . . ?
C35 N4 Eu1 98.1(3) . . ?
Si2 N4 Eu1 131.9(2) . . ?
C52 O2 C49 110.1(5) . . ?
C52 O2 Eu1 125.2(4) . . ?
C49 O2 Eu1 124.7(4) . . ?
C2' C1' C6' 119.2(5) . . ?
C2' C1' N1' 118.5(5) . . ?
C6' C1' N1' 122.1(4) . . ?
C2 C1 C6 119.5(5) . . ?
C2 C1 N1 120.2(5) . . ?
C6 C1 N1 120.0(5) . . ?
C3' C2' C1' 119.3(6) . . ?
C3' C2' C10' 119.0(6) . . ?
C1' C2' C10' 121.7(5) . . ?
C1 C2 C3 119.3(6) . . ?
C1 C2 C10 121.6(5) . . ?
C3 C2 C10 119.1(6) . . ?
C4 C3 C2 121.2(7) . . ?
C2' C3' C4' 121.6(6) . . ?
C5 C4 C3 119.5(6) . . ?
C5' C4' C3' 119.4(6) . . ?
C4 C5 C6 122.9(7) . . ?
C4' C5' C6' 121.3(6) . . ?
C5' C6' C1' 119.1(5) . . ?
C5' C6' C7' 117.2(5) . . ?
C1' C6' C7' 123.6(5) . . ?
C5 C6 C1 117.5(6) . . ?
C5 C6 C7 119.8(6) . . ?
C1 C6 C7 122.5(5) . . ?
C6' C7' C8' 109.7(5) . . ?
C6' C7' C9' 114.0(5) . . ?
C8' C7' C9' 111.2(6) . . ?
C6 C7 C9 112.1(6) . . ?
C6 C7 C8 112.0(6) . . ?
C9 C7 C8 109.1(6) . . ?
C12' C10' C11' 110.9(6) . . ?
C12' C10' C2' 113.2(6) . . ?
C11' C10' C2' 109.7(6) . . ?
C2 C10 C12 111.5(6) . . ?
C2 C10 C11 113.4(6) . . ?
C12 C10 C11 110.1(6) . . ?
N1 C13 N2 119.1(4) . . ?
N1 C13 C14 122.9(4) . . ?
N2 C13 C14 118.0(4) . . ?
N1 C13 Eu1 64.7(3) . . ?
N2 C13 Eu1 54.3(2) . . ?
C14 C13 Eu1 172.2(3) . . ?
N1' C13' N2' 118.7(4) . . ?
N1' C13' C14' 121.7(5) . . ?
N2' C13' C14' 119.6(5) . . ?
N1' C13' Eu1' 60.3(2) . . ?
N2' C13' Eu1' 58.4(3) . . ?
C14' C13' Eu1' 177.8(4) . . ?
C15 C14 C19 118.5(5) . . ?
C15 C14 C13 119.8(5) . . ?
C19 C14 C13 121.4(5) . . ?
C19' C14' C15' 117.7(6) . . ?
C19' C14' C13' 123.1(6) . . ?
C15' C14' C13' 119.2(5) . . ?
C14' C15' C16' 120.1(8) . . ?
C14 C15 C16 120.7(7) . . ?
C17' C16' C15' 120.8(9) . . ?
C17 C16 C15 120.1(7) . . ?
C16 C17 C18 119.8(7) . . ?
C16' C17' C18' 120.4(9) . . ?
C17 C18 C19 120.2(7) . . ?
C17' C18' C19' 119.5(9) . . ?
C14 C19 C18 120.6(7) . . ?
C14' C19' C18' 121.4(7) . . ?
C28 C23 C24 118.4(5) . . ?
C28 C23 N3 122.2(4) . . ?
C24 C23 N3 119.3(5) . . ?
O1' C23' C24' 107.7(7) . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 C32 118.2(5) . . ?
C23 C24 C32 122.0(5) . . ?
C25' C24' C23' 107.2(7) . . ?
C26 C25 C24 120.9(6) . . ?
C24' C25' C26' 107.6(7) . . ?
O1' C26' C25' 107.6(7) . . ?
C25 C26 C27 119.6(6) . . ?
C28 C27 C26 121.6(6) . . ?
C27 C28 C23 119.7(5) . . ?
C27 C28 C29 118.5(5) . . ?
C23 C28 C29 121.7(5) . . ?
C30 C29 C28 111.3(5) . . ?
C30 C29 C31 111.4(5) . . ?
C28 C29 C31 111.9(4) . . ?
C33 C32 C24 111.1(7) . . ?
C33 C32 C34 110.7(6) . . ?
C24 C32 C34 111.7(6) . . ?
N3 C35 N4 119.1(5) . . ?
N3 C35 C36 122.1(5) . . ?
N4 C35 C36 118.9(5) . . ?
N3 C35 Eu1 63.1(3) . . ?
N4 C35 Eu1 56.0(3) . . ?
C36 C35 Eu1 174.7(4) . . ?
C37 C36 C41 118.8(6) . . ?
C37 C36 C35 119.5(6) . . ?
C41 C36 C35 121.7(6) . . ?
C36 C37 C38 120.1(8) . . ?
C39 C38 C37 120.0(11) . . ?
C40 C39 C38 121.0(11) . . ?
C39 C40 C41 120.4(10) . . ?
C36 C41 C40 119.7(8) . . ?
C46 C45 O1 106.8(7) . . ?
C47 C46 C45 109.9(7) . . ?
C46 C47 C48 106.6(7) . . ?
O1 C48 C47 106.7(6) . . ?
O2 C49 C50 105.9(7) . . ?
C49 C50 C51 105.4(7) . . ?
C50 C51 C52 104.8(7) . . ?
O2 C52 C51 105.8(6) . . ?
C26' O1' C23' 109.2(5) . . ?
C26' O1' Eu1' 128.0(4) . . ?
C23' O1' Eu1' 122.8(4) . . ?
C48 O1 C45 108.9(5) . . ?
C48 O1 Eu1 131.7(4) . . ?
C45 O1 Eu1 119.4(4) . . ?
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' N2' 2.570(4) . ?
Eu1' N2' 2.570(4) 3_666 ?
Eu1' O1' 2.604(4) . ?
Eu1' O1' 2.604(4) 3_666 ?
Eu1' N1' 2.614(4) 3_666 ?
Eu1' N1' 2.614(4) . ?
Eu1' C13' 3.004(5) . ?
Eu1' C13' 3.004(5) 3_666 ?
Eu1 N2 2.526(4) . ?
Eu1 O1 2.527(4) . ?
Eu1 N4 2.534(4) . ?
Eu1 O2 2.570(4) . ?
Eu1 N3 2.699(4) . ?
Eu1 N1 2.768(4) . ?
Eu1 C35 3.026(5) . ?
Eu1 C13 3.061(5) . ?
Si1 N2 1.704(4) . ?
Si1 C20 1.843(7) . ?
Si1 C22 1.859(6) . ?
Si1 C21 1.864(7) . ?
Si1' N2' 1.700(5) . ?
Si1' C21' 1.852(6) . ?
Si1' C22' 1.856(7) . ?
Si1' C20' 1.871(8) . ?
Si2 N4 1.712(4) . ?
Si2 C42 1.854(7) . ?
Si2 C44 1.858(6) . ?
Si2 C43 1.869(6) . ?
N1' C13' 1.329(6) . ?
N1' C1' 1.412(6) . ?
N1 C13 1.309(6) . ?
N1 C1 1.431(6) . ?
N2 C13 1.343(5) . ?
N2' C13' 1.334(6) . ?
N3 C35 1.315(6) . ?
N3 C23 1.418(6) . ?
N4 C35 1.334(6) . ?
O2 C52 1.431(8) . ?
O2 C49 1.435(8) . ?
C1' C2' 1.401(7) . ?
C1' C6' 1.407(7) . ?
C1 C2 1.392(7) . ?
C1 C6 1.419(8) . ?
C2' C3' 1.372(8) . ?
C2' C10' 1.535(8) . ?
C2 C3 1.393(8) . ?
C2 C10 1.515(9) . ?
C3 C4 1.365(9) . ?
C3' C4' 1.376(9) . ?
C4 C5 1.346(9) . ?
C4' C5' 1.365(9) . ?
C5 C6 1.392(8) . ?
C5' C6' 1.386(7) . ?
C6' C7' 1.492(7) . ?
C6 C7 1.495(8) . ?
C7' C8' 1.522(9) . ?
C7' C9' 1.529(8) . ?
C7 C9 1.528(9) . ?
C7 C8 1.553(9) . ?
C10' C12' 1.499(9) . ?
C10' C11' 1.525(10) . ?
C10 C12 1.524(9) . ?
C10 C11 1.542(9) . ?
C13 C14 1.510(6) . ?
C13' C14' 1.510(7) . ?
C14 C15 1.373(7) . ?
C14 C19 1.380(8) . ?
C14' C19' 1.372(8) . ?
C14' C15' 1.389(8) . ?
C15' C16' 1.393(10) . ?
C15 C16 1.386(8) . ?
C16' C17' 1.341(12) . ?
C16 C17 1.365(10) . ?
C17 C18 1.365(10) . ?
C17' C18' 1.360(12) . ?
C18 C19 1.384(8) . ?
C18' C19' 1.391(9) . ?
C23 C28 1.403(7) . ?
C23 C24 1.408(7) . ?
C23' O1' 1.435(7) . ?
C23' C24' 1.463(10) . ?
C24 C25 1.396(7) . ?
C24 C32 1.512(8) . ?
C24' C25' 1.440(11) . ?
C25 C26 1.358(8) . ?
C25' C26' 1.477(10) . ?
C26' O1' 1.416(8) . ?
C26 C27 1.377(8) . ?
C27 C28 1.376(7) . ?
C28 C29 1.522(7) . ?
C29 C30 1.510(8) . ?
C29 C31 1.522(8) . ?
C32 C33 1.503(10) . ?
C32 C34 1.528(10) . ?
C35 C36 1.517(7) . ?
C36 C37 1.367(8) . ?
C36 C41 1.369(8) . ?
C37 C38 1.391(10) . ?
C38 C39 1.337(14) . ?
C39 C40 1.327(14) . ?
C40 C41 1.396(10) . ?
C45 C46 1.426(9) . ?
C45 O1 1.440(8) . ?
C46 C47 1.409(10) . ?
C47 C48 1.481(9) . ?
C48 O1 1.427(7) . ?
C49 C50 1.470(10) . ?
C50 C51 1.471(11) . ?
C51 C52 1.481(11) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127167
