#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179221 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/45/4314593.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_4314593
loop_
_publ_author_name
'Hyui Sul Lee'
'Mark Niemeyer'
_publ_contact_author_address
;
Institut für Anorganische und Analytische Chemie
Johannes Gutenberg-Universität Mainz
Duesbergweg 10-14
D-55099 Mainz
Germany
;
_publ_contact_author_email       niemeyer@uni-mainz.de
_publ_contact_author_name        'Mark Niemeyer'
_publ_section_title
;
 Homoleptic Heavy Alkaline Earth and Europium Triazenides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              730
_journal_page_last               735
_journal_paper_doi               10.1021/ic902055h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C90 H104 Eu N6'
_chemical_formula_weight         1421.75
_chemical_melting_point          '190-195 deg.C (dec.)'
_chemical_name_systematic
; 
Bis((1-(2',4',6'-triisopropylbiphenyl-2))
(3-(2,4,6,2'',4'',6''-hexamethyl-1,1':3';1''-terphenyl-2'))
(triazenido-N,N'))europium
;
_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                 96.046(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.348(3)
_cell_length_b                   24.251(4)
_cell_length_c                   24.394(3)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      8.7
_cell_volume                     8441(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17238
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2996
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         16557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0354P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                11251
_reflns_number_total             16557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902055h_si_001_4.cif
_cod_data_source_block           5
_cod_database_code               4314593
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
Eu Eu 0.284453(10) 0.808990(6) 0.799509(6) 0.02508(4) Uani 1 1 d . . .
N1 N 0.34970(16) 0.90361(10) 0.77372(10) 0.0259(5) Uani 1 1 d . . .
N2 N 0.34788(16) 0.92660(10) 0.82235(10) 0.0241(5) Uani 1 1 d . . .
N3 N 0.27839(16) 0.90753(9) 0.84839(9) 0.0232(5) Uani 1 1 d . . .
N4 N 0.22066(16) 0.71996(10) 0.83896(9) 0.0240(5) Uani 1 1 d . . .
N5 N 0.25433(16) 0.72865(9) 0.89059(10) 0.0235(5) Uani 1 1 d . . .
N6 N 0.33197(16) 0.75825(10) 0.89500(10) 0.0237(5) Uani 1 1 d . . .
C11 C 0.4241(2) 0.92073(12) 0.74329(11) 0.0254(6) Uani 1 1 d . . .
C12 C 0.4635(2) 0.87814(13) 0.71382(12) 0.0284(7) Uani 1 1 d . . .
C13 C 0.5330(2) 0.88840(14) 0.67987(14) 0.0405(8) Uani 1 1 d . . .
H13A H 0.5576 0.8590 0.6600 0.049 Uiso 1 1 calc R . .
C14 C 0.5668(3) 0.94138(15) 0.67473(16) 0.0487(10) Uani 1 1 d . . .
H14A H 0.6148 0.9486 0.6517 0.058 Uiso 1 1 calc R . .
C15 C 0.5296(2) 0.98381(14) 0.70380(14) 0.0411(8) Uani 1 1 d . . .
H15A H 0.5533 1.0201 0.7004 0.049 Uiso 1 1 calc R . .
C16 C 0.4583(2) 0.97537(13) 0.73804(13) 0.0294(7) Uani 1 1 d . . .
C21 C 0.4340(2) 0.81956(11) 0.72149(12) 0.0268(7) Uani 1 1 d . . .
C22 C 0.3695(2) 0.79366(13) 0.68214(13) 0.0340(8) Uani 1 1 d . . .
C23 C 0.3445(3) 0.73907(15) 0.69068(14) 0.0419(9) Uani 1 1 d . . .
H23A H 0.2992 0.7221 0.6648 0.050 Uiso 1 1 calc R . .
C24 C 0.3837(3) 0.70815(13) 0.73600(15) 0.0400(9) Uani 1 1 d . . .
C25 C 0.4485(2) 0.73434(14) 0.77376(14) 0.0377(8) Uani 1 1 d . . .
H25A H 0.4762 0.7141 0.8046 0.045 Uiso 1 1 calc R . .
C26 C 0.4741(2) 0.78927(13) 0.76776(13) 0.0315(7) Uani 1 1 d . . .
C31 C 0.28875(19) 0.92772(12) 0.90420(11) 0.0237(6) Uani 1 1 d . . .
C32 C 0.2121(2) 0.94798(11) 0.93033(11) 0.0255(6) Uani 1 1 d . . .
C33 C 0.2315(2) 0.96800(12) 0.98437(12) 0.0321(7) Uani 1 1 d . . .
H33A H 0.1816 0.9839 1.0017 0.039 Uiso 1 1 calc R . .
C34 C 0.3188(2) 0.96581(13) 1.01341(13) 0.0366(8) Uani 1 1 d . . .
H34A H 0.3283 0.9791 1.0502 0.044 Uiso 1 1 calc R . .
C35 C 0.3928(2) 0.94394(13) 0.98827(13) 0.0364(8) Uani 1 1 d . . .
H35A H 0.4535 0.9417 1.0078 0.044 Uiso 1 1 calc R . .
C36 C 0.3772(2) 0.92547(13) 0.93458(12) 0.0304(7) Uani 1 1 d . . .
H36A H 0.4284 0.9107 0.9176 0.036 Uiso 1 1 calc R . .
C41 C 0.1123(2) 0.95028(12) 0.90503(11) 0.0242(6) Uani 1 1 d . . .
C42 C 0.0868(2) 0.98296(13) 0.85771(13) 0.0297(7) Uani 1 1 d . . .
C43 C -0.0059(2) 0.98617(15) 0.83626(14) 0.0394(8) Uani 1 1 d . . .
H43A H -0.0217 1.0075 0.8040 0.047 Uiso 1 1 calc R . .
C44 C -0.0771(2) 0.95929(16) 0.86017(15) 0.0434(9) Uani 1 1 d . . .
C45 C -0.0520(2) 0.92883(14) 0.90787(13) 0.0363(8) Uani 1 1 d . . .
H45A H -0.0999 0.9110 0.9253 0.044 Uiso 1 1 calc R . .
C46 C 0.0407(2) 0.92354(12) 0.93092(12) 0.0274(6) Uani 1 1 d . . .
C51 C 0.4226(2) 1.02721(12) 0.76228(12) 0.0280(7) Uani 1 1 d . . .
C52 C 0.3625(2) 1.06173(13) 0.72819(13) 0.0327(7) Uani 1 1 d . . .
C53 C 0.3428(2) 1.11451(14) 0.74640(13) 0.0373(8) Uani 1 1 d . . .
H53A H 0.3030 1.1379 0.7230 0.045 Uiso 1 1 calc R . .
C54 C 0.3795(2) 1.13395(13) 0.79760(14) 0.0376(8) Uani 1 1 d . . .
C55 C 0.4364(2) 1.09886(14) 0.83133(13) 0.0380(8) Uani 1 1 d . . .
H55A H 0.4602 1.1111 0.8671 0.046 Uiso 1 1 calc R . .
C56 C 0.4596(2) 1.04626(13) 0.81442(13) 0.0324(7) Uani 1 1 d . . .
C61 C 0.13618(18) 0.68873(12) 0.83265(11) 0.0237(6) Uani 1 1 d . . .
C62 C 0.0717(2) 0.70481(11) 0.78763(12) 0.0255(6) Uani 1 1 d . . .
C63 C -0.0112(2) 0.67517(12) 0.77512(13) 0.0306(7) Uani 1 1 d . . .
H63A H -0.0536 0.6859 0.7444 0.037 Uiso 1 1 calc R . .
C64 C -0.0326(2) 0.63044(14) 0.80663(14) 0.0366(8) Uani 1 1 d . . .
H64A H -0.0896 0.6108 0.7981 0.044 Uiso 1 1 calc R . .
C65 C 0.0303(2) 0.61488(13) 0.85067(13) 0.0322(7) Uani 1 1 d . . .
H65A H 0.0155 0.5843 0.8724 0.039 Uiso 1 1 calc R . .
C66 C 0.1147(2) 0.64233(12) 0.86434(12) 0.0268(7) Uani 1 1 d . . .
C71 C 0.0864(2) 0.75500(13) 0.75411(12) 0.0270(7) Uani 1 1 d . . .
C72 C 0.1000(2) 0.75013(15) 0.69759(13) 0.0375(8) Uani 1 1 d . . .
C73 C 0.1066(3) 0.79832(16) 0.66662(14) 0.0487(10) Uani 1 1 d . . .
H73A H 0.1147 0.7950 0.6286 0.058 Uiso 1 1 calc R . .
C74 C 0.1017(3) 0.85068(15) 0.68891(14) 0.0428(9) Uani 1 1 d . . .
C75 C 0.0872(2) 0.85464(13) 0.74424(14) 0.0345(8) Uani 1 1 d . . .
H75A H 0.0830 0.8901 0.7603 0.041 Uiso 1 1 calc R . .
C76 C 0.07860(19) 0.80809(14) 0.77699(12) 0.0291(6) Uani 1 1 d . . .
C81 C 0.1784(2) 0.61623(12) 0.91016(12) 0.0287(7) Uani 1 1 d . . .
C82 C 0.2291(2) 0.56877(13) 0.89826(13) 0.0341(7) Uani 1 1 d . . .
C83 C 0.2803(3) 0.54060(15) 0.94088(15) 0.0462(9) Uani 1 1 d . . .
H83A H 0.3151 0.5090 0.9324 0.055 Uiso 1 1 calc R . .
C84 C 0.2822(3) 0.55700(17) 0.99535(16) 0.0523(10) Uani 1 1 d . . .
C85 C 0.2309(3) 0.60311(17) 1.00642(14) 0.0482(10) Uani 1 1 d . . .
H85A H 0.2314 0.6149 1.0436 0.058 Uiso 1 1 calc R . .
C86 C 0.1783(2) 0.63305(13) 0.96531(13) 0.0338(7) Uani 1 1 d . . .
C91 C 0.3554(2) 0.77472(12) 0.95149(12) 0.0248(6) Uani 1 1 d . . .
C92 C 0.4479(2) 0.77253(12) 0.97801(12) 0.0266(6) Uani 1 1 d . . .
C93 C 0.4609(2) 0.78770(14) 1.03358(13) 0.0358(8) Uani 1 1 d . . .
H93A H 0.5219 0.7845 1.0526 0.043 Uiso 1 1 calc R . .
C94 C 0.3894(2) 0.80720(15) 1.06246(12) 0.0385(7) Uani 1 1 d . . .
H94A H 0.4015 0.8178 1.1000 0.046 Uiso 1 1 calc R . .
C95 C 0.2997(2) 0.81094(15) 1.03516(13) 0.0381(7) Uani 1 1 d . . .
H95A H 0.2496 0.8246 1.0538 0.046 Uiso 1 1 calc R . .
C96 C 0.2837(2) 0.79470(12) 0.98087(12) 0.0299(7) Uani 1 1 d . . .
H96A H 0.2219 0.7971 0.9627 0.036 Uiso 1 1 calc R . .
C101 C 0.5342(2) 0.75694(13) 0.95191(12) 0.0275(7) Uani 1 1 d . . .
C102 C 0.5468(2) 0.70324(13) 0.93134(13) 0.0325(7) Uani 1 1 d . . .
C103 C 0.6287(2) 0.69113(15) 0.90706(13) 0.0357(7) Uani 1 1 d . . .
H10A H 0.6351 0.6557 0.8914 0.043 Uiso 1 1 calc R . .
C104 C 0.7004(2) 0.72865(14) 0.90509(14) 0.0360(8) Uani 1 1 d . . .
C105 C 0.6906(2) 0.77941(14) 0.92898(13) 0.0334(7) Uani 1 1 d . . .
H10B H 0.7412 0.8048 0.9300 0.040 Uiso 1 1 calc R . .
C106 C 0.6089(2) 0.79517(12) 0.95186(12) 0.0297(7) Uani 1 1 d . . .
C107 C 0.4783(2) 0.65672(13) 0.94030(15) 0.0382(8) Uani 1 1 d . . .
H10C H 0.4159 0.6739 0.9442 0.046 Uiso 1 1 calc R . .
C108 C 0.4651(4) 0.6162(2) 0.8936(2) 0.114(2) Uani 1 1 d . . .
H10D H 0.4480 0.6360 0.8590 0.171 Uiso 1 1 calc R . .
H10E H 0.4151 0.5903 0.9001 0.171 Uiso 1 1 calc R . .
H10F H 0.5236 0.5959 0.8913 0.171 Uiso 1 1 calc R . .
C109 C 0.5113(4) 0.6285(2) 0.9948(3) 0.122(3) Uani 1 1 d . . .
H10G H 0.4617 0.6042 1.0055 0.182 Uiso 1 1 calc R . .
H10H H 0.5260 0.6564 1.0234 0.182 Uiso 1 1 calc R . .
H10I H 0.5675 0.6066 0.9905 0.182 Uiso 1 1 calc R . .
C110 C 0.7873(2) 0.71526(16) 0.87638(16) 0.0433(9) Uani 1 1 d . . .
H11A H 0.7804 0.6766 0.8622 0.052 Uiso 1 1 calc R . .
C111 C 0.8757(2) 0.7180(2) 0.91418(19) 0.0698(14) Uani 1 1 d . . .
H11B H 0.8711 0.6934 0.9456 0.105 Uiso 1 1 calc R . .
H11C H 0.8858 0.7559 0.9275 0.105 Uiso 1 1 calc R . .
H11D H 0.9285 0.7066 0.8943 0.105 Uiso 1 1 calc R . .
C112 C 0.7930(3) 0.7535(2) 0.8266(2) 0.0844(16) Uani 1 1 d . . .
H11E H 0.7347 0.7509 0.8019 0.127 Uiso 1 1 calc R . .
H11F H 0.8459 0.7424 0.8068 0.127 Uiso 1 1 calc R . .
H11G H 0.8021 0.7916 0.8395 0.127 Uiso 1 1 calc R . .
C113 C 0.6065(2) 0.85406(13) 0.97465(13) 0.0328(7) Uani 1 1 d . . .
H11H H 0.5419 0.8612 0.9849 0.039 Uiso 1 1 calc R . .
C114 C 0.6281(3) 0.89736(14) 0.93250(15) 0.0457(9) Uani 1 1 d . . .
H11I H 0.5879 0.8913 0.8980 0.069 Uiso 1 1 calc R . .
H11J H 0.6940 0.8944 0.9256 0.069 Uiso 1 1 calc R . .
H11K H 0.6163 0.9342 0.9468 0.069 Uiso 1 1 calc R . .
C115 C 0.6756(3) 0.86070(16) 1.02670(15) 0.0519(10) Uani 1 1 d . . .
H11L H 0.6687 0.8975 1.0423 0.078 Uiso 1 1 calc R . .
H11M H 0.7398 0.8560 1.0172 0.078 Uiso 1 1 calc R . .
H11N H 0.6624 0.8328 1.0539 0.078 Uiso 1 1 calc R . .
C221 C 0.3314(3) 0.82403(16) 0.63101(14) 0.0533(11) Uani 1 1 d . . .
H22A H 0.2834 0.8014 0.6101 0.080 Uiso 1 1 calc R . .
H22B H 0.3823 0.8315 0.6083 0.080 Uiso 1 1 calc R . .
H22C H 0.3035 0.8589 0.6413 0.080 Uiso 1 1 calc R . .
C241 C 0.3575(3) 0.64840(15) 0.74278(18) 0.0587(11) Uani 1 1 d . . .
H24A H 0.3263 0.6344 0.7079 0.088 Uiso 1 1 calc R . .
H24B H 0.3150 0.6453 0.7715 0.088 Uiso 1 1 calc R . .
H24C H 0.4142 0.6267 0.7533 0.088 Uiso 1 1 calc R . .
C261 C 0.5428(3) 0.81674(16) 0.80966(15) 0.0526(10) Uani 1 1 d . . .
H26A H 0.5660 0.7899 0.8378 0.079 Uiso 1 1 calc R . .
H26B H 0.5117 0.8471 0.8270 0.079 Uiso 1 1 calc R . .
H26C H 0.5954 0.8312 0.7915 0.079 Uiso 1 1 calc R . .
C421 C 0.1574(2) 1.01980(13) 0.83171(13) 0.0319(7) Uani 1 1 d . . .
H42A H 0.2214 1.0108 0.8497 0.038 Uiso 1 1 calc R . .
C422 C 0.1568(2) 1.00894(14) 0.77009(13) 0.0393(8) Uani 1 1 d . . .
H42B H 0.1787 0.9713 0.7643 0.059 Uiso 1 1 calc R . .
H42C H 0.1983 1.0353 0.7543 0.059 Uiso 1 1 calc R . .
H42D H 0.0928 1.0132 0.7520 0.059 Uiso 1 1 calc R . .
C423 C 0.1380(3) 1.08112(14) 0.84326(15) 0.0449(9) Uani 1 1 d . . .
H42E H 0.1413 1.0871 0.8831 0.067 Uiso 1 1 calc R . .
H42F H 0.0754 1.0911 0.8261 0.067 Uiso 1 1 calc R . .
H42G H 0.1850 1.1041 0.8278 0.067 Uiso 1 1 calc R . .
C441 C -0.1796(3) 0.9630(2) 0.8354(2) 0.0790(17) Uani 1 1 d . . .
H44A H -0.2198 0.9477 0.8629 0.095 Uiso 1 1 calc R . .
C442 C -0.1933(4) 0.9264(3) 0.7828(3) 0.131(3) Uani 1 1 d . . .
H44B H -0.2600 0.9248 0.7693 0.196 Uiso 1 1 calc R . .
H44C H -0.1702 0.8891 0.7917 0.196 Uiso 1 1 calc R . .
H44D H -0.1582 0.9423 0.7543 0.196 Uiso 1 1 calc R . .
C443 C -0.2101(3) 1.0226(2) 0.8228(2) 0.0945(19) Uani 1 1 d . . .
H44E H -0.2013 1.0445 0.8567 0.142 Uiso 1 1 calc R . .
H44F H -0.2764 1.0232 0.8081 0.142 Uiso 1 1 calc R . .
H44G H -0.1721 1.0382 0.7955 0.142 Uiso 1 1 calc R . .
C461 C 0.0590(2) 0.89038(12) 0.98451(12) 0.0300(7) Uani 1 1 d . . .
H46A H 0.1284 0.8871 0.9936 0.036 Uiso 1 1 calc R . .
C462 C 0.0181(3) 0.83215(14) 0.98013(14) 0.0403(8) Uani 1 1 d . . .
H46B H 0.0418 0.8128 0.9491 0.060 Uiso 1 1 calc R . .
H46C H -0.0504 0.8343 0.9741 0.060 Uiso 1 1 calc R . .
H46D H 0.0367 0.8120 1.0143 0.060 Uiso 1 1 calc R . .
C463 C 0.0193(3) 0.92000(14) 1.03274(13) 0.0467(9) Uani 1 1 d . . .
H46E H 0.0344 0.8987 1.0667 0.070 Uiso 1 1 calc R . .
H46F H -0.0489 0.9233 1.0250 0.070 Uiso 1 1 calc R . .
H46G H 0.0471 0.9568 1.0373 0.070 Uiso 1 1 calc R . .
C521 C 0.3210(3) 1.04259(15) 0.67199(13) 0.0421(8) Uani 1 1 d . . .
H52A H 0.2725 1.0687 0.6572 0.063 Uiso 1 1 calc R . .
H52B H 0.2930 1.0060 0.6751 0.063 Uiso 1 1 calc R . .
H52C H 0.3703 1.0407 0.6472 0.063 Uiso 1 1 calc R . .
C541 C 0.3590(3) 1.19214(15) 0.81657(16) 0.0580(10) Uani 1 1 d . . .
H54A H 0.3865 1.2190 0.7929 0.087 Uiso 1 1 calc R . .
H54B H 0.3863 1.1972 0.8548 0.087 Uiso 1 1 calc R . .
H54C H 0.2911 1.1977 0.8143 0.087 Uiso 1 1 calc R . .
C561 C 0.5262(2) 1.01137(15) 0.85215(14) 0.0433(9) Uani 1 1 d . . .
H56A H 0.5783 1.0343 0.8683 0.065 Uiso 1 1 calc R . .
H56B H 0.5507 0.9813 0.8310 0.065 Uiso 1 1 calc R . .
H56C H 0.4927 0.9959 0.8816 0.065 Uiso 1 1 calc R . .
C721 C 0.1023(3) 0.69455(16) 0.67010(15) 0.0530(10) Uani 1 1 d . . .
H72A H 0.1323 0.6980 0.6360 0.079 Uiso 1 1 calc R . .
H72B H 0.0381 0.6809 0.6615 0.079 Uiso 1 1 calc R . .
H72C H 0.1379 0.6686 0.6950 0.079 Uiso 1 1 calc R . .
C741 C 0.1092(3) 0.90239(18) 0.65428(18) 0.0678(13) Uani 1 1 d . . .
H74A H 0.0964 0.8930 0.6151 0.102 Uiso 1 1 calc R . .
H74B H 0.1725 0.9177 0.6613 0.102 Uiso 1 1 calc R . .
H74C H 0.0635 0.9297 0.6641 0.102 Uiso 1 1 calc R . .
C761 C 0.0592(2) 0.81590(13) 0.83604(12) 0.0340(7) Uani 1 1 d . . .
H76A H 0.0294 0.8518 0.8400 0.051 Uiso 1 1 calc R . .
H76B H 0.1183 0.8144 0.8601 0.051 Uiso 1 1 calc R . .
H76C H 0.0174 0.7866 0.8463 0.051 Uiso 1 1 calc R . .
C821 C 0.2286(3) 0.54791(15) 0.83951(15) 0.0468(9) Uani 1 1 d . . .
H82A H 0.2340 0.5792 0.8146 0.070 Uiso 1 1 calc R . .
H82B H 0.1698 0.5283 0.8288 0.070 Uiso 1 1 calc R . .
H82C H 0.2815 0.5228 0.8372 0.070 Uiso 1 1 calc R . .
C841 C 0.3371(4) 0.5251(2) 1.0416(2) 0.0868(17) Uani 1 1 d . . .
H84A H 0.3501 0.5492 1.0738 0.130 Uiso 1 1 calc R . .
H84B H 0.3964 0.5124 1.0294 0.130 Uiso 1 1 calc R . .
H84C H 0.3003 0.4933 1.0515 0.130 Uiso 1 1 calc R . .
C861 C 0.1188(2) 0.68091(14) 0.98104(14) 0.0420(9) Uani 1 1 d . . .
H86A H 0.1510 0.7000 1.0130 0.063 Uiso 1 1 calc R . .
H86B H 0.0582 0.6671 0.9903 0.063 Uiso 1 1 calc R . .
H86C H 0.1088 0.7067 0.9500 0.063 Uiso 1 1 calc R . .
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'
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
N4 Eu N1 172.03(7) . . ?
N4 Eu N6 49.61(7) . . ?
N1 Eu N6 123.98(7) . . ?
N4 Eu N3 123.61(7) . . ?
N1 Eu N3 49.03(7) . . ?
N6 Eu N3 92.31(7) . . ?
N4 Eu C26 109.71(8) . . ?
N1 Eu C26 73.23(8) . . ?
N6 Eu C26 89.80(8) . . ?
N3 Eu C26 109.66(8) . . ?
N4 Eu C76 70.99(8) . . ?
N1 Eu C76 110.07(8) . . ?
N6 Eu C76 108.62(8) . . ?
N3 Eu C76 90.61(8) . . ?
C26 Eu C76 152.29(9) . . ?
N4 Eu N5 25.68(7) . . ?
N1 Eu N5 146.78(7) . . ?
N6 Eu N5 25.89(6) . . ?
N3 Eu N5 103.56(7) . . ?
C26 Eu N5 107.25(8) . . ?
C76 Eu N5 85.07(8) . . ?
N4 Eu C21 127.64(7) . . ?
N1 Eu C21 58.12(7) . . ?
N6 Eu C21 117.19(8) . . ?
N3 Eu C21 105.26(7) . . ?
C26 Eu C21 27.41(8) . . ?
C76 Eu C21 130.30(8) . . ?
N5 Eu C21 133.11(7) . . ?
N4 Eu N2 146.52(7) . . ?
N1 Eu N2 25.53(6) . . ?
N6 Eu N2 103.32(7) . . ?
N3 Eu N2 25.85(6) . . ?
C26 Eu N2 86.17(8) . . ?
C76 Eu N2 108.49(8) . . ?
N5 Eu N2 122.40(6) . . ?
C21 Eu N2 79.43(7) . . ?
N4 Eu C25 83.85(8) . . ?
N1 Eu C25 99.67(8) . . ?
N6 Eu C25 77.07(8) . . ?
N3 Eu C25 132.52(9) . . ?
C26 Eu C25 26.59(8) . . ?
C76 Eu C25 136.78(9) . . ?
N5 Eu C25 86.71(8) . . ?
C21 Eu C25 46.76(8) . . ?
N2 Eu C25 111.66(8) . . ?
N4 Eu C75 96.56(8) . . ?
N1 Eu C75 85.25(8) . . ?
N6 Eu C75 131.50(8) . . ?
N3 Eu C75 79.05(8) . . ?
C26 Eu C75 138.20(9) . . ?
C76 Eu C75 25.82(8) . . ?
N5 Eu C75 110.14(7) . . ?
C21 Eu C75 111.10(8) . . ?
N2 Eu C75 89.25(7) . . ?
C25 Eu C75 140.94(9) . . ?
N4 Eu C71 56.69(8) . . ?
N1 Eu C71 127.42(8) . . ?
N6 Eu C71 104.41(7) . . ?
N3 Eu C71 116.60(7) . . ?
C26 Eu C71 130.56(8) . . ?
C76 Eu C71 26.02(8) . . ?
N5 Eu C71 78.53(7) . . ?
C21 Eu C71 118.50(8) . . ?
N2 Eu C71 133.17(7) . . ?
C25 Eu C71 110.86(9) . . ?
C75 Eu C71 44.46(8) . . ?
N2 N1 C11 115.7(2) . . ?
N2 N1 Eu 96.60(16) . . ?
C11 N1 Eu 134.18(18) . . ?
N1 N2 N3 111.9(2) . . ?
N1 N2 Eu 57.87(14) . . ?
N3 N2 Eu 62.04(13) . . ?
N2 N3 C31 109.1(2) . . ?
N2 N3 Eu 92.11(15) . . ?
C31 N3 Eu 136.05(17) . . ?
N5 N4 C61 114.3(2) . . ?
N5 N4 Eu 96.57(16) . . ?
C61 N4 Eu 137.63(18) . . ?
N4 N5 N6 112.7(2) . . ?
N4 N5 Eu 57.75(13) . . ?
N6 N5 Eu 61.59(14) . . ?
N5 N6 C91 109.8(2) . . ?
N5 N6 Eu 92.52(15) . . ?
C91 N6 Eu 136.25(18) . . ?
C12 C11 C16 118.4(3) . . ?
C12 C11 N1 114.5(3) . . ?
C16 C11 N1 127.0(3) . . ?
C13 C12 C11 121.7(3) . . ?
C13 C12 C21 118.4(3) . . ?
C11 C12 C21 119.8(3) . . ?
C14 C13 C12 120.2(3) . . ?
C13 C14 C15 119.0(3) . . ?
C14 C15 C16 122.7(3) . . ?
C15 C16 C11 118.0(3) . . ?
C15 C16 C51 114.4(3) . . ?
C11 C16 C51 127.5(3) . . ?
C22 C21 C26 119.6(3) . . ?
C22 C21 C12 120.7(3) . . ?
C26 C21 C12 119.6(3) . . ?
C22 C21 Eu 86.11(17) . . ?
C26 C21 Eu 73.18(16) . . ?
C12 C21 Eu 112.77(17) . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 C221 120.9(3) . . ?
C21 C22 C221 120.2(3) . . ?
C23 C22 Eu 81.40(19) . . ?
C21 C22 Eu 68.26(16) . . ?
C221 C22 Eu 122.5(2) . . ?
C22 C23 C24 122.5(3) . . ?
C25 C24 C23 117.5(3) . . ?
C25 C24 C241 121.5(3) . . ?
C23 C24 C241 121.0(3) . . ?
C24 C25 C26 122.1(3) . . ?
C24 C25 Eu 86.1(2) . . ?
C26 C25 Eu 71.09(18) . . ?
C25 C26 C21 119.3(3) . . ?
C25 C26 C261 121.0(3) . . ?
C21 C26 C261 119.7(3) . . ?
C25 C26 Eu 82.32(18) . . ?
C21 C26 Eu 79.41(17) . . ?
C261 C26 Eu 107.9(2) . . ?
C36 C31 C32 118.6(3) . . ?
C36 C31 N3 119.0(3) . . ?
C32 C31 N3 122.4(2) . . ?
C33 C32 C31 117.2(3) . . ?
C33 C32 C41 117.3(3) . . ?
C31 C32 C41 125.5(2) . . ?
C34 C33 C32 123.4(3) . . ?
C33 C34 C35 119.1(3) . . ?
C36 C35 C34 119.3(3) . . ?
C35 C36 C31 122.4(3) . . ?
C42 C41 C46 118.8(3) . . ?
C42 C41 C32 120.6(3) . . ?
C46 C41 C32 120.3(3) . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 C421 117.5(3) . . ?
C41 C42 C421 122.5(3) . . ?
C42 C43 C44 122.4(3) . . ?
C43 C44 C45 117.6(3) . . ?
C43 C44 C441 121.6(3) . . ?
C45 C44 C441 120.8(3) . . ?
C44 C45 C46 122.4(3) . . ?
C45 C46 C41 118.9(3) . . ?
C45 C46 C461 117.6(3) . . ?
C41 C46 C461 123.5(3) . . ?
C56 C51 C52 119.3(3) . . ?
C56 C51 C16 121.3(3) . . ?
C52 C51 C16 118.5(3) . . ?
C53 C52 C51 119.3(3) . . ?
C53 C52 C521 119.9(3) . . ?
C51 C52 C521 120.8(3) . . ?
C54 C53 C52 121.9(3) . . ?
C53 C54 C55 118.0(3) . . ?
C53 C54 C541 121.4(3) . . ?
C55 C54 C541 120.5(3) . . ?
C54 C55 C56 122.0(3) . . ?
C55 C56 C51 119.4(3) . . ?
C55 C56 C561 119.2(3) . . ?
C51 C56 C561 121.4(3) . . ?
C62 C61 C66 118.7(3) . . ?
C62 C61 N4 114.6(2) . . ?
C66 C61 N4 126.5(3) . . ?
C63 C62 C61 120.0(3) . . ?
C63 C62 C71 117.8(3) . . ?
C61 C62 C71 122.1(3) . . ?
C64 C63 C62 121.1(3) . . ?
C65 C64 C63 118.8(3) . . ?
C64 C65 C66 122.5(3) . . ?
C65 C66 C61 118.9(3) . . ?
C65 C66 C81 114.9(3) . . ?
C61 C66 C81 126.0(3) . . ?
C76 C71 C72 119.0(3) . . ?
C76 C71 C62 120.3(3) . . ?
C72 C71 C62 120.4(3) . . ?
C76 C71 Eu 66.23(16) . . ?
C72 C71 Eu 99.29(19) . . ?
C62 C71 Eu 108.28(18) . . ?
C73 C72 C71 118.6(3) . . ?
C73 C72 C721 120.0(3) . . ?
C71 C72 C721 121.3(3) . . ?
C74 C73 C72 123.0(3) . . ?
C73 C74 C75 117.6(3) . . ?
C73 C74 C741 121.8(3) . . ?
C75 C74 C741 120.6(3) . . ?
C74 C75 C76 122.1(3) . . ?
C74 C75 Eu 99.7(2) . . ?
C76 C75 Eu 66.86(17) . . ?
C75 C76 C71 119.7(3) . . ?
C75 C76 C761 118.8(3) . . ?
C71 C76 C761 121.5(3) . . ?
C75 C76 Eu 87.32(18) . . ?
C71 C76 Eu 87.75(17) . . ?
C761 C76 Eu 95.90(18) . . ?
C86 C81 C82 119.2(3) . . ?
C86 C81 C66 121.7(3) . . ?
C82 C81 C66 118.5(3) . . ?
C83 C82 C81 119.5(3) . . ?
C83 C82 C821 119.5(3) . . ?
C81 C82 C821 121.0(3) . . ?
C84 C83 C82 122.2(3) . . ?
C85 C84 C83 117.6(3) . . ?
C85 C84 C841 120.8(4) . . ?
C83 C84 C841 121.6(4) . . ?
C84 C85 C86 122.7(3) . . ?
C85 C86 C81 118.8(3) . . ?
C85 C86 C861 119.6(3) . . ?
C81 C86 C861 121.5(3) . . ?
C96 C91 C92 118.9(3) . . ?
C96 C91 N6 118.4(3) . . ?
C92 C91 N6 122.7(3) . . ?
C93 C92 C91 117.1(3) . . ?
C93 C92 C101 116.5(3) . . ?
C91 C92 C101 126.3(3) . . ?
C94 C93 C92 123.5(3) . . ?
C93 C94 C95 118.4(3) . . ?
C96 C95 C94 119.7(3) . . ?
C95 C96 C91 122.3(3) . . ?
C102 C101 C106 118.5(3) . . ?
C102 C101 C92 121.7(3) . . ?
C106 C101 C92 119.6(3) . . ?
C103 C102 C101 119.2(3) . . ?
C103 C102 C107 119.1(3) . . ?
C101 C102 C107 121.4(3) . . ?
C104 C103 C102 122.6(3) . . ?
C105 C104 C103 117.8(3) . . ?
C105 C104 C110 120.6(3) . . ?
C103 C104 C110 121.6(3) . . ?
C104 C105 C106 122.6(3) . . ?
C105 C106 C101 119.1(3) . . ?
C105 C106 C113 116.7(3) . . ?
C101 C106 C113 124.2(3) . . ?
C108 C107 C109 111.7(4) . . ?
C108 C107 C102 114.0(3) . . ?
C109 C107 C102 108.1(3) . . ?
C111 C110 C104 112.9(3) . . ?
C111 C110 C112 110.4(4) . . ?
C104 C110 C112 110.4(3) . . ?
C114 C113 C106 112.5(3) . . ?
C114 C113 C115 109.0(3) . . ?
C106 C113 C115 111.1(3) . . ?
C422 C421 C42 111.7(3) . . ?
C422 C421 C423 111.3(3) . . ?
C42 C421 C423 110.2(3) . . ?
C443 C441 C44 112.1(4) . . ?
C443 C441 C442 111.3(4) . . ?
C44 C441 C442 108.9(4) . . ?
C462 C461 C46 113.2(3) . . ?
C462 C461 C463 108.3(3) . . ?
C46 C461 C463 111.3(3) . . ?
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 N4 2.571(2) . ?
Eu N1 2.581(2) . ?
Eu N6 2.659(2) . ?
Eu N3 2.676(2) . ?
Eu C26 2.946(3) . ?
Eu C76 2.947(3) . ?
Eu N5 3.020(2) . ?
Eu C21 3.025(3) . ?
Eu N2 3.028(2) . ?
Eu C25 3.086(3) . ?
Eu C75 3.201(3) . ?
Eu C71 3.217(3) . ?
N1 N2 1.314(3) . ?
N1 C11 1.425(3) . ?
N2 N3 1.321(3) . ?
N3 C31 1.440(3) . ?
N4 N5 1.317(3) . ?
N4 C61 1.424(3) . ?
N5 N6 1.320(3) . ?
N6 C91 1.440(4) . ?
C11 C12 1.410(4) . ?
C11 C16 1.423(4) . ?
C12 C13 1.385(4) . ?
C12 C21 1.500(4) . ?
C13 C14 1.384(5) . ?
C14 C15 1.388(5) . ?
C15 C16 1.401(4) . ?
C16 C51 1.502(4) . ?
C21 C22 1.409(4) . ?
C21 C26 1.417(4) . ?
C22 C23 1.393(4) . ?
C22 C221 1.501(5) . ?
C23 C24 1.403(5) . ?
C24 C25 1.391(5) . ?
C24 C241 1.511(5) . ?
C25 C26 1.394(4) . ?
C26 C261 1.499(5) . ?
C31 C36 1.402(4) . ?
C31 C32 1.416(4) . ?
C32 C33 1.405(4) . ?
C32 C41 1.500(4) . ?
C33 C34 1.373(4) . ?
C34 C35 1.386(5) . ?
C35 C36 1.380(4) . ?
C41 C42 1.416(4) . ?
C41 C46 1.418(4) . ?
C42 C43 1.380(4) . ?
C42 C421 1.537(4) . ?
C43 C44 1.390(4) . ?
C44 C45 1.393(4) . ?
C44 C441 1.533(5) . ?
C45 C46 1.395(4) . ?
C46 C461 1.534(4) . ?
C51 C56 1.404(4) . ?
C51 C52 1.409(4) . ?
C52 C53 1.394(4) . ?
C52 C521 1.509(4) . ?
C53 C54 1.386(5) . ?
C54 C55 1.388(5) . ?
C54 C541 1.524(5) . ?
C55 C56 1.392(5) . ?
C56 C561 1.513(4) . ?
C61 C62 1.414(4) . ?
C61 C66 1.418(4) . ?
C62 C63 1.396(4) . ?
C62 C71 1.494(4) . ?
C63 C64 1.383(4) . ?
C64 C65 1.381(4) . ?
C65 C66 1.391(4) . ?
C66 C81 1.507(4) . ?
C71 C76 1.412(4) . ?
C71 C72 1.418(4) . ?
C72 C73 1.400(5) . ?
C72 C721 1.507(5) . ?
C73 C74 1.386(5) . ?
C74 C75 1.391(5) . ?
C74 C741 1.522(5) . ?
C75 C76 1.396(4) . ?
C76 C761 1.507(4) . ?
C81 C86 1.406(4) . ?
C81 C82 1.408(4) . ?
C82 C83 1.388(5) . ?
C82 C821 1.519(4) . ?
C83 C84 1.384(5) . ?
C84 C85 1.381(5) . ?
C84 C841 1.517(5) . ?
C85 C86 1.394(5) . ?
C86 C861 1.513(5) . ?
C91 C96 1.401(4) . ?
C91 C92 1.415(4) . ?
C92 C93 1.398(4) . ?
C92 C101 1.499(4) . ?
C93 C94 1.388(4) . ?
C94 C95 1.388(4) . ?
C95 C96 1.378(4) . ?
C101 C102 1.414(4) . ?
C101 C106 1.418(4) . ?
C102 C103 1.402(4) . ?
C102 C107 1.527(4) . ?
C103 C104 1.377(4) . ?
C104 C105 1.375(4) . ?
C104 C110 1.528(4) . ?
C105 C106 1.403(4) . ?
C106 C113 1.534(4) . ?
C107 C108 1.501(5) . ?
C107 C109 1.527(6) . ?
C110 C111 1.490(5) . ?
C110 C112 1.536(6) . ?
C113 C114 1.524(5) . ?
C113 C115 1.535(5) . ?
C421 C422 1.525(4) . ?
C421 C423 1.544(4) . ?
C441 C443 1.533(7) . ?
C441 C442 1.555(8) . ?
C461 C462 1.529(4) . ?
C461 C463 1.538(4) . ?
