#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310131.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_4310131
loop_
_publ_author_name
'Sven-Oliver Hauber'
'Mark Niemeyer'
_publ_contact_author_address
;
Institut für Anorganische Chemie
Universität Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Germany
;
_publ_contact_author_email       niemeyer@iac.uni-stuttgart.de
_publ_contact_author_name        'Mark Niemeyer'
_publ_section_title
;
Stabilization of Unsolvated Europium and Ytterbium Pentafluorophenyls by
π-Bonding Encapsulation through a Sterically Crowded Triazenido Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8644
_journal_page_last               8646
_journal_paper_doi               10.1021/ic0514602
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C51 H52 F5 N3 Yb'
_chemical_formula_weight         975.00
_chemical_melting_point          '80-165deg.C (dec.)'
_chemical_name_systematic
;
((1-(2',4',6'-triisopropylbiphenyl-2))
(3-(2,4,6,2'',4'',6''-hexamethyl-1,1':3';1''-terphenyl-2'))
(triazenido-N,N'))(pentafluorophenyl)ytterbium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.91(3)
_cell_angle_beta                 93.71(3)
_cell_angle_gamma                106.93(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0770(18)
_cell_length_b                   11.114(2)
_cell_length_c                   23.416(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2231.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Siemens P3'
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10167
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        '< 0.5%'
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.155
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0356P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                7365
_reflns_number_total             9552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0514602si20050826_114842_2.cif
_cod_data_source_block           3
_cod_original_cell_volume        2231.0(8)
_cod_database_code               4310131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Yb Yb -0.24060(3) 0.68137(2) 0.708740(11) 0.02720(8) Uani 1 1 d . . .
N1 N -0.2383(5) 0.6347(4) 0.80813(17) 0.0234(9) Uani 1 1 d . . .
N2 N -0.1102(5) 0.7250(4) 0.83125(17) 0.0231(9) Uani 1 1 d . . .
N3 N -0.0411(5) 0.7784(4) 0.78983(17) 0.0227(9) Uani 1 1 d . . .
C1 C -0.3351(6) 0.5683(5) 0.8460(2) 0.0236(11) Uani 1 1 d . . .
C2 C -0.4837(6) 0.4994(5) 0.8181(2) 0.0270(11) Uani 1 1 d . . .
C3 C -0.5946(7) 0.4303(5) 0.8494(2) 0.0360(13) Uani 1 1 d . . .
H3A H -0.6954 0.3861 0.8309 0.06(2) Uiso 1 1 calc R . .
C4 C -0.5599(7) 0.4250(6) 0.9072(3) 0.0401(15) Uani 1 1 d . . .
H4A H -0.6366 0.3777 0.9285 0.052(19) Uiso 1 1 calc R . .
C5 C -0.4121(7) 0.4894(5) 0.9340(2) 0.0353(13) Uani 1 1 d . . .
H5A H -0.3886 0.4836 0.9735 0.048(18) Uiso 1 1 calc R . .
C6 C -0.2965(6) 0.5626(5) 0.9048(2) 0.0265(11) Uani 1 1 d . . .
C7 C -0.5182(6) 0.5085(5) 0.7555(2) 0.0270(11) Uani 1 1 d . . .
C8 C -0.4746(6) 0.4288(5) 0.7129(2) 0.0283(12) Uani 1 1 d . . .
C9 C -0.4989(6) 0.4415(5) 0.6546(2) 0.0337(13) Uani 1 1 d . . .
H9A H -0.4705 0.3871 0.6258 0.07(2) Uiso 1 1 calc R . .
C10 C -0.5642(7) 0.5327(6) 0.6381(3) 0.0385(14) Uani 1 1 d . . .
C11 C -0.6069(7) 0.6107(6) 0.6810(3) 0.0385(14) Uani 1 1 d . . .
H11A H -0.6511 0.6734 0.6702 0.05(2) Uiso 1 1 calc R . .
C12 C -0.5860(6) 0.5986(5) 0.7400(2) 0.0318(12) Uani 1 1 d . . .
C13 C -0.3970(7) 0.3328(5) 0.7299(3) 0.0350(13) Uani 1 1 d . . .
H13A H -0.3677 0.2903 0.6953 0.029(15) Uiso 1 1 calc R . .
H13B H -0.4690 0.2694 0.7488 0.044(17) Uiso 1 1 calc R . .
H13C H -0.3042 0.3764 0.7568 0.07(2) Uiso 1 1 calc R . .
C14 C -0.5999(8) 0.5398(8) 0.5746(3) 0.0557(19) Uani 1 1 d . . .
H14A H -0.5377 0.4980 0.5514 0.08(3) Uiso 1 1 calc R . .
H14B H -0.5749 0.6290 0.5687 0.116 Uiso 1 1 calc R . .
H14C H -0.7101 0.4969 0.5626 0.116 Uiso 1 1 calc R . .
C15 C -0.6458(7) 0.6778(6) 0.7844(3) 0.0418(15) Uani 1 1 d . . .
H15A H -0.5671 0.7130 0.8177 0.046(18) Uiso 1 1 calc R . .
H15B H -0.7405 0.6244 0.7973 0.06(2) Uiso 1 1 calc R . .
H15C H -0.6685 0.7474 0.7672 0.05(2) Uiso 1 1 calc R . .
C16 C -0.1414(6) 0.6325(5) 0.9374(2) 0.0274(12) Uani 1 1 d . . .
C17 C -0.0178(6) 0.5816(5) 0.9324(2) 0.0283(12) Uani 1 1 d . . .
C18 C 0.1264(7) 0.6474(6) 0.9632(2) 0.0360(13) Uani 1 1 d . . .
H18A H 0.2108 0.6138 0.9592 0.035(16) Uiso 1 1 calc R . .
C19 C 0.1480(7) 0.7613(6) 0.9996(2) 0.0394(15) Uani 1 1 d . . .
C20 C 0.0246(7) 0.8093(5) 1.0047(2) 0.0381(14) Uani 1 1 d . . .
H20A H 0.0382 0.8862 1.0300 0.046(18) Uiso 1 1 calc R . .
C21 C -0.1204(7) 0.7473(5) 0.9736(2) 0.0332(13) Uani 1 1 d . . .
C22 C -0.0355(8) 0.4592(6) 0.8934(3) 0.0428(15) Uani 1 1 d . . .
H22A H 0.0568 0.4320 0.9002 0.06(2) Uiso 1 1 calc R . .
H22B H -0.0479 0.4723 0.8529 0.09(3) Uiso 1 1 calc R . .
H22C H -0.1270 0.3935 0.9016 0.11(3) Uiso 1 1 calc R . .
C23 C 0.3058(8) 0.8327(7) 1.0322(3) 0.060(2) Uani 1 1 d . . .
H23A H 0.2948 0.8974 1.0626 0.090 Uiso 1 1 calc R . .
H23B H 0.3755 0.8739 1.0052 0.090 Uiso 1 1 calc R . .
H23C H 0.3489 0.7729 1.0497 0.090 Uiso 1 1 calc R . .
C24 C -0.2477(8) 0.8080(6) 0.9769(3) 0.0464(16) Uani 1 1 d . . .
H24A H -0.3443 0.7444 0.9824 0.044(18) Uiso 1 1 calc R . .
H24B H -0.2615 0.8421 0.9409 0.10(3) Uiso 1 1 calc R . .
H24C H -0.2206 0.8772 1.0095 0.11(3) Uiso 1 1 calc R . .
C25 C 0.0912(6) 0.8826(5) 0.8089(2) 0.0229(10) Uani 1 1 d . . .
C26 C 0.1229(6) 0.9779(5) 0.7725(2) 0.0249(11) Uani 1 1 d . . .
C27 C 0.2502(6) 1.0842(5) 0.7881(2) 0.0308(12) Uani 1 1 d . . .
H27A H 0.2722 1.1491 0.7642 0.022(13) Uiso 1 1 calc R . .
C28 C 0.3470(7) 1.0970(6) 0.8389(3) 0.0385(14) Uani 1 1 d . . .
H28A H 0.4352 1.1696 0.8491 0.021(13) Uiso 1 1 calc R . .
C29 C 0.3136(7) 1.0035(6) 0.8743(2) 0.0353(13) Uani 1 1 d . . .
H29A H 0.3785 1.0132 0.9091 0.023(13) Uiso 1 1 calc R . .
C30 C 0.1877(6) 0.8965(5) 0.8598(2) 0.0266(11) Uani 1 1 d . . .
H30A H 0.1666 0.8325 0.8842 0.019(13) Uiso 1 1 calc R . .
C31 C 0.0092(6) 0.9608(5) 0.7204(2) 0.0237(11) Uani 1 1 d . . .
C32 C -0.1389(6) 0.9732(5) 0.7290(2) 0.0284(12) Uani 1 1 d . . .
C33 C -0.2488(6) 0.9487(5) 0.6812(3) 0.0338(13) Uani 1 1 d . . .
H33A H -0.3493 0.9542 0.6872 0.054(19) Uiso 1 1 calc R . .
C34 C -0.2175(6) 0.9165(5) 0.6248(2) 0.0320(12) Uani 1 1 d . . .
C35 C -0.0713(6) 0.9039(5) 0.6178(2) 0.0309(12) Uani 1 1 d . . .
H35A H -0.0482 0.8793 0.5799 0.019(13) Uiso 1 1 calc R . .
C36 C 0.0434(6) 0.9262(5) 0.6643(2) 0.0261(11) Uani 1 1 d . . .
C37 C -0.1752(7) 1.0232(5) 0.7888(3) 0.0379(14) Uani 1 1 d . . .
H37A H -0.1020 1.0062 0.8183 0.047(18) Uiso 1 1 calc R . .
C38 C -0.3370(9) 0.9563(9) 0.8011(4) 0.077(3) Uani 1 1 d . . .
H38A H -0.3478 0.9789 0.8421 0.116 Uiso 1 1 calc R . .
H38B H -0.3572 0.8642 0.7923 0.09(3) Uiso 1 1 calc R . .
H38C H -0.4115 0.9824 0.7772 0.06(2) Uiso 1 1 calc R . .
C39 C -0.1432(14) 1.1647(7) 0.7943(4) 0.082(3) Uani 1 1 d . . .
H39A H -0.1645 1.1969 0.8327 0.09(3) Uiso 1 1 calc R . .
H39B H -0.2099 1.1848 0.7646 0.09(3) Uiso 1 1 calc R . .
H39C H -0.0344 1.2047 0.7891 0.10(4) Uiso 1 1 calc R . .
C40 C -0.3306(7) 0.9098(6) 0.5730(3) 0.0413(15) Uani 1 1 d . . .
H40A H -0.4374 0.8788 0.5849 0.035(16) Uiso 1 1 calc R . .
C41 C -0.3218(9) 0.8202(8) 0.5198(3) 0.0564(19) Uani 1 1 d . . .
H41A H -0.3250 0.7372 0.5308 0.11(4) Uiso 1 1 calc R . .
H41B H -0.2250 0.8555 0.5031 0.09(3) Uiso 1 1 calc R . .
H41C H -0.4099 0.8100 0.4912 0.06(2) Uiso 1 1 calc R . .
C42 C -0.3079(10) 1.0439(7) 0.5586(4) 0.068(2) Uani 1 1 d . . .
H42A H -0.3140 1.1001 0.5934 0.05(2) Uiso 1 1 calc R . .
H42B H -0.3889 1.0422 0.5285 0.09(3) Uiso 1 1 calc R . .
H42C H -0.2061 1.0754 0.5446 0.10(3) Uiso 1 1 calc R . .
C43 C 0.2036(6) 0.9216(6) 0.6516(2) 0.0315(12) Uani 1 1 d . . .
H43A H 0.2573 0.9085 0.6880 0.031(15) Uiso 1 1 calc R . .
C44 C 0.1996(7) 0.8128(6) 0.6049(3) 0.0429(15) Uani 1 1 d . . .
H44A H 0.1300 0.7334 0.6140 0.07(2) Uiso 1 1 calc R . .
H44B H 0.3041 0.8050 0.6032 0.043(17) Uiso 1 1 calc R . .
H44C H 0.1620 0.8298 0.5674 0.049(19) Uiso 1 1 calc R . .
C45 C 0.2979(7) 1.0493(7) 0.6352(3) 0.0496(17) Uani 1 1 d . . .
H45A H 0.2911 1.1189 0.6639 0.10(3) Uiso 1 1 calc R . .
H45B H 0.2564 1.0590 0.5969 0.08(3) Uiso 1 1 calc R . .
H45C H 0.4065 1.0515 0.6344 0.06(2) Uiso 1 1 calc R . .
C51 C -0.1089(6) 0.5335(5) 0.6583(2) 0.0342(13) Uani 1 1 d . . .
C52 C -0.0243(7) 0.4675(6) 0.6855(3) 0.0381(14) Uani 1 1 d . . .
F52 F 0.0024(5) 0.4906(4) 0.74483(16) 0.0613(11) Uani 1 1 d . . .
C53 C 0.0337(7) 0.3779(6) 0.6577(4) 0.0500(18) Uani 1 1 d . . .
F53 F 0.1140(5) 0.3173(4) 0.6883(2) 0.0791(14) Uani 1 1 d . . .
C54 C 0.0061(8) 0.3489(6) 0.5992(4) 0.0533(19) Uani 1 1 d . . .
F54 F 0.0637(6) 0.2613(4) 0.5710(2) 0.0872(16) Uani 1 1 d . . .
C55 C -0.0751(9) 0.4103(7) 0.5694(3) 0.0517(18) Uani 1 1 d . . .
F55 F -0.1066(6) 0.3797(5) 0.51085(18) 0.0877(16) Uani 1 1 d . . .
C56 C -0.1302(7) 0.5003(6) 0.5990(3) 0.0419(15) Uani 1 1 d . . .
F56 F -0.2134(5) 0.5579(4) 0.56698(17) 0.0640(11) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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
N3 Yb N1 51.65(13) . . ?
N3 Yb C51 97.82(17) . . ?
N1 Yb C51 103.81(17) . . ?
N3 Yb N2 25.61(12) . . ?
N1 Yb N2 26.28(12) . . ?
C51 Yb N2 104.48(16) . . ?
N3 Yb C8 119.93(14) . . ?
N1 Yb C8 70.54(15) . . ?
C51 Yb C8 79.61(16) . . ?
N2 Yb C8 96.32(14) . . ?
N3 Yb C7 107.77(13) . . ?
N1 Yb C7 56.54(14) . . ?
C51 Yb C7 105.20(16) . . ?
N2 Yb C7 82.18(13) . . ?
C8 Yb C7 26.86(14) . . ?
N3 Yb C9 145.63(15) . . ?
N1 Yb C9 97.17(15) . . ?
C51 Yb C9 73.69(17) . . ?
N2 Yb C9 122.96(14) . . ?
C8 Yb C9 26.67(15) . . ?
C7 Yb C9 46.75(14) . . ?
N3 Yb C32 65.60(15) . . ?
N1 Yb C32 101.18(15) . . ?
C51 Yb C32 129.05(16) . . ?
N2 Yb C32 80.97(14) . . ?
C8 Yb C32 151.13(14) . . ?
C7 Yb C32 125.61(14) . . ?
C9 Yb C32 144.86(16) . . ?
N3 Yb C33 91.58(15) . . ?
N1 Yb C33 120.88(15) . . ?
C51 Yb C33 128.56(17) . . ?
N2 Yb C33 105.23(14) . . ?
C8 Yb C33 136.29(15) . . ?
C7 Yb C33 119.67(14) . . ?
C9 Yb C33 120.09(16) . . ?
C32 Yb C33 25.98(15) . . ?
N3 Yb C10 161.03(14) . . ?
N1 Yb C10 110.35(15) . . ?
C51 Yb C10 92.35(18) . . ?
N2 Yb C10 135.79(14) . . ?
C8 Yb C10 46.40(15) . . ?
C7 Yb C10 53.83(15) . . ?
C9 Yb C10 25.82(16) . . ?
C32 Yb C10 119.04(16) . . ?
C33 Yb C10 94.54(16) . . ?
N3 Yb C12 116.09(14) . . ?
N1 Yb C12 71.76(14) . . ?
C51 Yb C12 124.84(16) . . ?
N2 Yb C12 93.06(13) . . ?
C8 Yb C12 46.29(15) . . ?
C7 Yb C12 25.80(14) . . ?
C9 Yb C12 53.46(15) . . ?
C32 Yb C12 104.93(14) . . ?
C33 Yb C12 94.27(14) . . ?
C10 Yb C12 45.58(15) . . ?
N3 Yb C11 139.13(15) . . ?
N1 Yb C11 97.29(15) . . ?
C51 Yb C11 117.14(17) . . ?
N2 Yb C11 118.22(14) . . ?
C8 Yb C11 53.30(16) . . ?
C7 Yb C11 45.39(15) . . ?
C9 Yb C11 45.05(16) . . ?
C32 Yb C11 102.60(16) . . ?
C33 Yb C11 82.99(16) . . ?
C10 Yb C11 25.40(16) . . ?
C12 Yb C11 25.63(14) . . ?
N2 N1 C1 117.8(4) . . ?
N2 N1 Yb 99.0(3) . . ?
C1 N1 Yb 141.5(3) . . ?
N3 N2 N1 108.4(4) . . ?
N3 N2 Yb 54.4(2) . . ?
N1 N2 Yb 54.7(2) . . ?
N2 N3 C25 114.2(4) . . ?
N2 N3 Yb 100.0(3) . . ?
C25 N3 Yb 143.4(3) . . ?
N1 C1 C6 127.3(5) . . ?
N1 C1 C2 112.1(4) . . ?
C6 C1 C2 120.6(5) . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 C7 122.0(5) . . ?
C1 C2 C7 118.3(4) . . ?
C4 C3 C2 120.7(5) . . ?
C3 C4 C5 119.5(5) . . ?
C4 C5 C6 122.3(5) . . ?
C5 C6 C1 117.3(5) . . ?
C5 C6 C16 118.9(5) . . ?
C1 C6 C16 123.8(4) . . ?
C12 C7 C8 120.4(5) . . ?
C12 C7 C2 120.3(5) . . ?
C8 C7 C2 119.2(5) . . ?
C12 C7 Yb 81.7(3) . . ?
C8 C7 Yb 74.8(3) . . ?
C2 C7 Yb 111.5(3) . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 C13 120.0(5) . . ?
C7 C8 C13 120.4(5) . . ?
C9 C8 Yb 79.0(3) . . ?
C7 C8 Yb 78.3(3) . . ?
C13 C8 Yb 111.3(3) . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 Yb 81.0(3) . . ?
C8 C9 Yb 74.3(3) . . ?
C9 C10 C11 118.5(5) . . ?
C9 C10 C14 120.6(6) . . ?
C11 C10 C14 120.7(6) . . ?
C9 C10 Yb 73.2(3) . . ?
C11 C10 Yb 78.5(3) . . ?
C14 C10 Yb 122.8(4) . . ?
C10 C11 C12 121.6(6) . . ?
C10 C11 Yb 76.1(3) . . ?
C12 C11 Yb 76.1(3) . . ?
C7 C12 C11 118.9(5) . . ?
C7 C12 C15 121.4(5) . . ?
C11 C12 C15 119.7(5) . . ?
C7 C12 Yb 72.5(3) . . ?
C11 C12 Yb 78.3(3) . . ?
C15 C12 Yb 122.8(4) . . ?
C21 C16 C17 119.9(5) . . ?
C21 C16 C6 120.2(5) . . ?
C17 C16 C6 119.9(5) . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 C22 119.2(5) . . ?
C16 C17 C22 121.4(5) . . ?
C19 C18 C17 121.1(6) . . ?
C20 C19 C18 118.8(5) . . ?
C20 C19 C23 120.7(6) . . ?
C18 C19 C23 120.5(6) . . ?
C19 C20 C21 121.6(5) . . ?
C16 C21 C20 119.2(5) . . ?
C16 C21 C24 121.0(5) . . ?
C20 C21 C24 119.8(5) . . ?
C30 C25 N3 124.8(5) . . ?
C30 C25 C26 120.1(5) . . ?
N3 C25 C26 115.1(4) . . ?
C27 C26 C25 119.0(5) . . ?
C27 C26 C31 123.5(5) . . ?
C25 C26 C31 117.4(4) . . ?
C26 C27 C28 120.6(5) . . ?
C29 C28 C27 119.7(5) . . ?
C30 C29 C28 120.9(5) . . ?
C29 C30 C25 119.6(5) . . ?
C36 C31 C32 119.7(5) . . ?
C36 C31 C26 121.7(5) . . ?
C32 C31 C26 118.5(5) . . ?
C33 C32 C31 118.8(5) . . ?
C33 C32 C37 119.9(5) . . ?
C31 C32 C37 121.1(5) . . ?
C33 C32 Yb 79.6(3) . . ?
C31 C32 Yb 83.7(3) . . ?
C37 C32 Yb 110.8(3) . . ?
C34 C33 C32 122.8(5) . . ?
C34 C33 Yb 89.5(3) . . ?
C32 C33 Yb 74.4(3) . . ?
C35 C34 C33 117.1(5) . . ?
C35 C34 C40 121.1(5) . . ?
C33 C34 C40 121.5(5) . . ?
C34 C35 C36 122.6(5) . . ?
C35 C36 C31 118.9(5) . . ?
C35 C36 C43 118.7(5) . . ?
C31 C36 C43 122.2(5) . . ?
C39 C37 C38 112.3(7) . . ?
C39 C37 C32 109.4(5) . . ?
C38 C37 C32 112.6(5) . . ?
C34 C40 C41 115.0(5) . . ?
C34 C40 C42 108.8(5) . . ?
C41 C40 C42 110.7(6) . . ?
C36 C43 C44 112.9(5) . . ?
C36 C43 C45 110.0(5) . . ?
C44 C43 C45 110.5(5) . . ?
C56 C51 C52 112.8(6) . . ?
C56 C51 Yb 121.5(5) . . ?
C52 C51 Yb 125.4(4) . . ?
C53 C52 F52 116.8(6) . . ?
C53 C52 C51 124.8(6) . . ?
F52 C52 C51 118.4(5) . . ?
F53 C53 C54 120.5(7) . . ?
F53 C53 C52 120.5(7) . . ?
C54 C53 C52 119.0(7) . . ?
C55 C54 F54 120.6(7) . . ?
C55 C54 C53 119.6(6) . . ?
F54 C54 C53 119.8(8) . . ?
C54 C55 F55 120.1(6) . . ?
C54 C55 C56 119.4(6) . . ?
F55 C55 C56 120.5(7) . . ?
F56 C56 C51 118.6(6) . . ?
F56 C56 C55 117.1(6) . . ?
C51 C56 C55 124.3(6) . . ?
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
Yb N3 2.444(4) . ?
Yb N1 2.445(4) . ?
Yb C51 2.527(6) . ?
Yb N2 2.959(4) . ?
Yb C8 3.003(5) . ?
Yb C7 3.047(5) . ?
Yb C9 3.062(5) . ?
Yb C32 3.070(5) . ?
Yb C33 3.136(5) . ?
Yb C10 3.160(6) . ?
Yb C12 3.160(6) . ?
Yb C11 3.189(6) . ?
N1 N2 1.327(6) . ?
N1 C1 1.409(6) . ?
N2 N3 1.299(5) . ?
N3 C25 1.407(6) . ?
C1 C6 1.411(7) . ?
C1 C2 1.413(7) . ?
C2 C3 1.386(7) . ?
C2 C7 1.501(7) . ?
C3 C4 1.382(8) . ?
C4 C5 1.390(8) . ?
C5 C6 1.400(7) . ?
C6 C16 1.500(7) . ?
C7 C12 1.390(8) . ?
C7 C8 1.406(7) . ?
C8 C9 1.400(8) . ?
C8 C13 1.517(8) . ?
C9 C10 1.393(8) . ?
C10 C11 1.396(9) . ?
C10 C14 1.517(8) . ?
C11 C12 1.408(8) . ?
C12 C15 1.512(8) . ?
C16 C21 1.400(8) . ?
C16 C17 1.401(8) . ?
C17 C18 1.401(8) . ?
C17 C22 1.506(8) . ?
C18 C19 1.394(9) . ?
C19 C20 1.380(9) . ?
C19 C23 1.521(8) . ?
C20 C21 1.402(8) . ?
C21 C24 1.500(9) . ?
C25 C30 1.397(7) . ?
C25 C26 1.415(7) . ?
C26 C27 1.383(7) . ?
C26 C31 1.502(7) . ?
C27 C28 1.399(8) . ?
C28 C29 1.384(8) . ?
C29 C30 1.377(7) . ?
C31 C36 1.404(7) . ?
C31 C32 1.416(7) . ?
C32 C33 1.396(8) . ?
C32 C37 1.533(7) . ?
C33 C34 1.394(8) . ?
C34 C35 1.392(7) . ?
C34 C40 1.518(8) . ?
C35 C36 1.404(7) . ?
C36 C43 1.516(7) . ?
C37 C39 1.502(9) . ?
C37 C38 1.505(9) . ?
C40 C41 1.520(9) . ?
C40 C42 1.526(10) . ?
C43 C44 1.521(8) . ?
C43 C45 1.537(8) . ?
C51 C56 1.378(8) . ?
C51 C52 1.383(9) . ?
C52 C53 1.373(9) . ?
C52 F52 1.374(7) . ?
C53 F53 1.354(8) . ?
C53 C54 1.358(10) . ?
C54 C55 1.355(11) . ?
C54 F54 1.358(7) . ?
C55 F55 1.363(7) . ?
C55 C56 1.379(9) . ?
C56 F56 1.366(7) . ?
