#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:43:44 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/99/1559986.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_1559986
loop_
_publ_author_name
'Xiao, Yuyuan'
'Zhao, Xiao-Kun'
'Wu, Tianpin'
'Miller, Jeffrey T.'
'Hu, Han-Shi'
'Li, Jun'
'Huang, Wenliang'
'Diaconescu, Paula L.'
_publ_section_title
;
 Distinct electronic structures and bonding interactions in
 inverse-sandwich samarium and ytterbium biphenyl complexes.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              227
_journal_page_last               238
_journal_paper_doi               10.1039/d0sc03555f
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C52 H92 Fe2 N4 O2 Si4 Yb2'
_chemical_formula_weight         1375.43
_chemical_name_systematic        '[(NNTBS)Yb(THF)]2'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-25 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                112.215(5)
_cell_angle_beta                 96.684(4)
_cell_angle_gamma                113.262(4)
_cell_formula_units_Z            1
_cell_length_a                   11.5553(5)
_cell_length_b                   12.3812(6)
_cell_length_c                   12.4512(6)
_cell_measurement_reflns_used    6349
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      28.3670
_cell_measurement_theta_min      2.0150
_cell_volume                     1439.25(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10641
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.013
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.101
_refine_diff_density_max         5.960
_refine_diff_density_min         -2.083
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         10641
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9360
_reflns_number_total             10641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03555f2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 1559984--1559990.cif.'
_cod_original_cell_volume        1439.25(13)
_cod_database_code               1559986
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.49389(8) 0.59542(8) 0.65148(8) 0.0282(2) Uani 1 1 d . . . . .
Fe1 Fe 0.2859(2) 0.6578(2) 0.5197(2) 0.0285(6) Uani 1 1 d . . . . .
Si1 Si 0.6865(4) 0.7665(5) 0.4718(5) 0.0282(11) Uani 1 1 d . . . . .
Si2 Si 0.2781(5) 0.5797(5) 0.8614(5) 0.0310(11) Uani 1 1 d . . . . .
O1 O 0.6716(12) 0.7271(12) 0.8464(12) 0.041(3) Uani 1 1 d D . . . .
N1 N 0.5507(13) 0.6388(13) 0.4742(14) 0.029(3) Uani 1 1 d . U . . .
N2 N 0.3448(12) 0.6233(12) 0.7600(13) 0.026(3) Uani 1 1 d . . . . .
C1 C 0.4198(16) 0.6131(15) 0.4271(15) 0.025(4) Uani 1 1 d . . . . .
C2 C 0.3699(16) 0.6867(17) 0.3884(16) 0.028(4) Uani 1 1 d . . . . .
H2 H 0.4207 0.7691 0.3930 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2328(15) 0.6131(18) 0.3433(18) 0.036(4) Uani 1 1 d . . . . .
H3 H 0.1771 0.6370 0.3092 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1895(15) 0.4949(18) 0.3567(19) 0.037(4) Uani 1 1 d . . . . .
H4 H 0.1022 0.4302 0.3346 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3002(16) 0.4953(16) 0.4081(16) 0.028(4) Uani 1 1 d . . . . .
H5 H 0.3003 0.4303 0.4283 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2935(18) 0.6774(19) 0.6995(17) 0.035(4) Uani 1 1 d . . . . .
C7 C 0.3726(19) 0.8001(19) 0.7022(17) 0.036(4) Uani 1 1 d . . . . .
H7 H 0.4634 0.8531 0.7414 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2920(18) 0.8295(18) 0.6359(19) 0.041(5) Uani 1 1 d . . . . .
H8 H 0.3196 0.9053 0.6253 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1595(18) 0.7209(19) 0.5879(19) 0.039(5) Uani 1 1 d . . . . .
H9 H 0.0848 0.7111 0.5395 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1675(16) 0.6300(15) 0.6308(16) 0.031(4) Uani 1 1 d . U . . .
H10 H 0.0960 0.5499 0.6138 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6564(17) 0.7680(18) 0.3205(17) 0.037(5) Uani 1 1 d . . . . .
H11A H 0.7327 0.8391 0.3223 0.056 Uiso 1 1 calc R U . . .
H11B H 0.6406 0.6850 0.2567 0.056 Uiso 1 1 calc R U . . .
H11C H 0.5804 0.7805 0.3054 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8307(16) 0.7328(16) 0.4932(18) 0.033(4) Uani 1 1 d . . . . .
H12A H 0.9076 0.8012 0.4924 0.050 Uiso 1 1 calc R U . . .
H12B H 0.8484 0.7318 0.5699 0.050 Uiso 1 1 calc R U . . .
H12C H 0.8095 0.6483 0.4281 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7466(16) 0.9399(18) 0.5986(18) 0.034(4) Uani 1 1 d . . . . .
C14 C 0.6426(19) 0.9915(18) 0.590(2) 0.044(5) Uani 1 1 d . . . . .
H14A H 0.5612 0.9327 0.5948 0.066 Uiso 1 1 calc R U . . .
H14B H 0.6771 1.0790 0.6565 0.066 Uiso 1 1 calc R U . . .
H14C H 0.6263 0.9941 0.5140 0.066 Uiso 1 1 calc R U . . .
C15 C 0.775(2) 0.943(2) 0.722(2) 0.051(6) Uani 1 1 d . . . . .
H15A H 0.6957 0.8815 0.7270 0.076 Uiso 1 1 calc R U . . .
H15B H 0.8429 0.9178 0.7309 0.076 Uiso 1 1 calc R U . . .
H15C H 0.8043 1.0307 0.7852 0.076 Uiso 1 1 calc R U . . .
C16 C 0.872(2) 1.037(2) 0.591(2) 0.062(7) Uani 1 1 d . . . . .
H16A H 0.8543 1.0351 0.5127 0.094 Uiso 1 1 calc R U . . .
H16B H 0.9012 1.1245 0.6544 0.094 Uiso 1 1 calc R U . . .
H16C H 0.9398 1.0116 0.6000 0.094 Uiso 1 1 calc R U . . .
C17 C 0.1149(18) 0.4212(18) 0.792(2) 0.047(5) Uani 1 1 d . . . . .
H17A H 0.0851 0.4048 0.8558 0.070 Uiso 1 1 calc R U . . .
H17B H 0.0502 0.4298 0.7449 0.070 Uiso 1 1 calc R U . . .
H17C H 0.1263 0.3485 0.7399 0.070 Uiso 1 1 calc R U . . .
C18 C 0.398(2) 0.555(2) 0.952(2) 0.051(6) Uani 1 1 d . . . . .
H18A H 0.3528 0.5044 0.9898 0.077 Uiso 1 1 calc R U . . .
H18B H 0.4679 0.6404 1.0133 0.077 Uiso 1 1 calc R U . . .
H18C H 0.4348 0.5092 0.8983 0.077 Uiso 1 1 calc R U . . .
C19 C 0.2492(17) 0.7137(18) 0.9787(16) 0.036(4) Uani 1 1 d . . . . .
C20 C 0.372(2) 0.8469(18) 1.038(2) 0.051(6) Uani 1 1 d . . . . .
H20A H 0.3957 0.8727 0.9766 0.077 Uiso 1 1 calc R U . . .
H20B H 0.3561 0.9118 1.0965 0.077 Uiso 1 1 calc R U . . .
H20C H 0.4440 0.8409 1.0784 0.077 Uiso 1 1 calc R U . . .
C21 C 0.213(2) 0.673(2) 1.077(2) 0.054(6) Uani 1 1 d . . . . .
H21A H 0.1343 0.5884 1.0392 0.081 Uiso 1 1 calc R U . . .
H21B H 0.2845 0.6674 1.1170 0.081 Uiso 1 1 calc R U . . .
H21C H 0.1966 0.7383 1.1351 0.081 Uiso 1 1 calc R U . . .
C22 C 0.136(2) 0.727(3) 0.9161(19) 0.063(7) Uani 1 1 d . . . . .
H22A H 0.0563 0.6429 0.8778 0.094 Uiso 1 1 calc R U . . .
H22B H 0.1211 0.7921 0.9761 0.094 Uiso 1 1 calc R U . . .
H22C H 0.1595 0.7539 0.8556 0.094 Uiso 1 1 calc R U . . .
C23A C 0.659(10) 0.821(10) 0.950(7) 0.045(10) Uani 0.28(4) 1 d D U P A 1
H23A H 0.5990 0.7748 0.9848 0.054 Uiso 0.28(4) 1 calc R U P A 1
H23B H 0.6237 0.8699 0.9249 0.054 Uiso 0.28(4) 1 calc R U P A 1
C24A C 0.795(9) 0.917(11) 1.045(9) 0.079(12) Uani 0.28(4) 1 d D U P A 1
H24A H 0.8276 1.0028 1.0466 0.095 Uiso 0.28(4) 1 calc R U P A 1
H24B H 0.7884 0.9286 1.1255 0.095 Uiso 0.28(4) 1 calc R U P A 1
C25A C 0.890(9) 0.863(10) 1.015(8) 0.068(10) Uani 0.28(4) 1 d D U P A 1
H25A H 0.9183 0.8399 1.0760 0.081 Uiso 0.28(4) 1 calc R U P A 1
H25B H 0.9667 0.9243 1.0057 0.081 Uiso 0.28(4) 1 calc R U P A 1
C26A C 0.799(9) 0.741(14) 0.895(11) 0.072(13) Uani 0.28(4) 1 d D U P A 1
H26A H 0.8455 0.7414 0.8346 0.086 Uiso 0.28(4) 1 calc R U P A 1
H26B H 0.7848 0.6632 0.9048 0.086 Uiso 0.28(4) 1 calc R U P A 1
C23B C 0.681(4) 0.845(3) 0.941(3) 0.045(10) Uani 0.72(4) 1 d D . P A 2
H23C H 0.5932 0.8353 0.9390 0.054 Uiso 0.72(4) 1 calc R U P A 2
H23D H 0.7310 0.9214 0.9297 0.054 Uiso 0.72(4) 1 calc R U P A 2
C24B C 0.751(4) 0.861(5) 1.061(3) 0.079(12) Uani 0.72(4) 1 d D . P A 2
H24C H 0.8069 0.9546 1.1188 0.095 Uiso 0.72(4) 1 calc R U P A 2
H24D H 0.6871 0.8209 1.0969 0.095 Uiso 0.72(4) 1 calc R U P A 2
C25B C 0.831(4) 0.792(4) 1.028(3) 0.068(10) Uani 0.72(4) 1 d D . P A 2
H25C H 0.8234 0.7373 1.0685 0.081 Uiso 0.72(4) 1 calc R U P A 2
H25D H 0.9240 0.8561 1.0523 0.081 Uiso 0.72(4) 1 calc R U P A 2
C26B C 0.778(4) 0.708(5) 0.892(4) 0.072(13) Uani 0.72(4) 1 d D . P A 2
H26C H 0.8470 0.7327 0.8554 0.086 Uiso 0.72(4) 1 calc R U P A 2
H26D H 0.7452 0.6148 0.8715 0.086 Uiso 0.72(4) 1 calc R U P A 2
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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 '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
N2 Yb1 O1 88.5(4) . . ?
N2 Yb1 N1 116.8(4) . 2_666 ?
O1 Yb1 N1 116.7(4) . 2_666 ?
N2 Yb1 N1 133.9(4) . . ?
O1 Yb1 N1 116.4(4) . . ?
N1 Yb1 N1 87.3(4) 2_666 . ?
N2 Yb1 C6 28.4(5) . . ?
O1 Yb1 C6 104.4(5) . . ?
N1 Yb1 C6 125.6(5) 2_666 . ?
N1 Yb1 C6 105.4(4) . . ?
N2 Yb1 C1 107.9(5) . . ?
O1 Yb1 C1 138.5(4) . . ?
N1 Yb1 C1 90.1(5) 2_666 . ?
N1 Yb1 C1 28.8(4) . . ?
C6 Yb1 C1 80.5(5) . . ?
N2 Yb1 C1 132.0(4) . 2_666 ?
O1 Yb1 C1 91.3(4) . 2_666 ?
N1 Yb1 C1 28.1(4) 2_666 2_666 ?
N1 Yb1 C1 88.1(4) . 2_666 ?
C6 Yb1 C1 151.4(5) . 2_666 ?
C1 Yb1 C1 103.6(4) . 2_666 ?
N2 Yb1 C5 93.5(5) . . ?
O1 Yb1 C5 166.2(4) . . ?
N1 Yb1 C5 74.5(5) 2_666 . ?
N1 Yb1 C5 53.6(4) . . ?
C6 Yb1 C5 72.4(5) . . ?
C1 Yb1 C5 28.6(4) . . ?
C1 Yb1 C5 97.5(5) 2_666 . ?
N2 Yb1 C5 152.9(4) . 2_666 ?
O1 Yb1 C5 77.4(4) . 2_666 ?
N1 Yb1 C5 53.3(4) 2_666 2_666 ?
N1 Yb1 C5 73.2(4) . 2_666 ?
C6 Yb1 C5 178.1(5) . 2_666 ?
C1 Yb1 C5 97.8(4) . 2_666 ?
C1 Yb1 C5 28.1(4) 2_666 2_666 ?
C5 Yb1 C5 105.7(4) . 2_666 ?
N2 Yb1 Fe1 67.7(3) . . ?
O1 Yb1 Fe1 132.5(3) . . ?
N1 Yb1 Fe1 110.8(3) 2_666 . ?
N1 Yb1 Fe1 67.0(3) . . ?
C6 Yb1 Fe1 40.3(4) . . ?
C1 Yb1 Fe1 40.3(3) . . ?
C1 Yb1 Fe1 135.5(3) 2_666 . ?
C5 Yb1 Fe1 38.0(3) . . ?
C5 Yb1 Fe1 138.0(3) 2_666 . ?
N2 Yb1 Yb1 142.3(3) . 2_666 ?
O1 Yb1 Yb1 128.1(3) . 2_666 ?
N1 Yb1 Yb1 44.1(3) 2_666 2_666 ?
N1 Yb1 Yb1 43.2(3) . 2_666 ?
C6 Yb1 Yb1 125.8(4) . 2_666 ?
C1 Yb1 Yb1 52.5(3) . 2_666 ?
C1 Yb1 Yb1 51.1(3) 2_666 2_666 ?
C5 Yb1 Yb1 53.4(3) . 2_666 ?
C5 Yb1 Yb1 52.4(3) 2_666 2_666 ?
Fe1 Yb1 Yb1 88.34(5) . 2_666 ?
C3 Fe1 C4 41.8(7) . . ?
C3 Fe1 C8 114.2(8) . . ?
C4 Fe1 C8 145.5(7) . . ?
C3 Fe1 C9 104.4(7) . . ?
C4 Fe1 C9 111.2(7) . . ?
C8 Fe1 C9 41.3(7) . . ?
C3 Fe1 C5 67.1(7) . . ?
C4 Fe1 C5 39.1(6) . . ?
C8 Fe1 C5 174.2(7) . . ?
C9 Fe1 C5 144.4(7) . . ?
C3 Fe1 C2 39.8(6) . . ?
C4 Fe1 C2 69.0(7) . . ?
C8 Fe1 C2 109.3(7) . . ?
C9 Fe1 C2 128.5(7) . . ?
C5 Fe1 C2 68.0(6) . . ?
C3 Fe1 C10 129.3(6) . . ?
C4 Fe1 C10 106.4(6) . . ?
C8 Fe1 C10 67.4(7) . . ?
C9 Fe1 C10 41.0(6) . . ?
C5 Fe1 C10 116.4(6) . . ?
C2 Fe1 C10 167.4(6) . . ?
C3 Fe1 C7 149.3(7) . . ?
C4 Fe1 C7 168.7(7) . . ?
C8 Fe1 C7 40.2(7) . . ?
C9 Fe1 C7 67.8(8) . . ?
C5 Fe1 C7 136.3(7) . . ?
C2 Fe1 C7 121.0(7) . . ?
C10 Fe1 C7 65.0(7) . . ?
C3 Fe1 C6 166.4(7) . . ?
C4 Fe1 C6 129.7(7) . . ?
C8 Fe1 C6 66.9(7) . . ?
C9 Fe1 C6 67.0(7) . . ?
C5 Fe1 C6 113.1(7) . . ?
C2 Fe1 C6 153.8(7) . . ?
C10 Fe1 C6 37.6(6) . . ?
C7 Fe1 C6 39.1(7) . . ?
C3 Fe1 C1 66.7(6) . . ?
C4 Fe1 C1 67.8(6) . . ?
C8 Fe1 C1 133.8(7) . . ?
C9 Fe1 C1 168.3(7) . . ?
C5 Fe1 C1 40.9(6) . . ?
C2 Fe1 C1 39.8(6) . . ?
C10 Fe1 C1 150.6(6) . . ?
C7 Fe1 C1 115.6(7) . . ?
C6 Fe1 C1 123.1(6) . . ?
C3 Fe1 Yb1 126.6(5) . . ?
C4 Fe1 Yb1 102.7(5) . . ?
C8 Fe1 Yb1 111.4(6) . . ?
C9 Fe1 Yb1 128.3(6) . . ?
C5 Fe1 Yb1 64.9(5) . . ?
C2 Fe1 Yb1 99.4(4) . . ?
C10 Fe1 Yb1 93.0(5) . . ?
C7 Fe1 Yb1 71.4(5) . . ?
C6 Fe1 Yb1 61.3(4) . . ?
C1 Fe1 Yb1 62.0(4) . . ?
N1 Si1 C11 111.6(8) . . ?
N1 Si1 C12 106.9(7) . . ?
C11 Si1 C12 107.7(8) . . ?
N1 Si1 C13 116.3(7) . . ?
C11 Si1 C13 108.8(8) . . ?
C12 Si1 C13 104.8(8) . . ?
N2 Si2 C18 108.1(8) . . ?
N2 Si2 C17 115.4(9) . . ?
C18 Si2 C17 106.9(9) . . ?
N2 Si2 C19 113.9(7) . . ?
C18 Si2 C19 106.1(9) . . ?
C17 Si2 C19 105.9(8) . . ?
C26B O1 C23B 108(2) . . ?
C23A O1 C26A 103(6) . . ?
C26B O1 Yb1 130.9(17) . . ?
C23B O1 Yb1 121.4(17) . . ?
C23A O1 Yb1 120(4) . . ?
C26A O1 Yb1 137(4) . . ?
C1 N1 Si1 120.8(10) . . ?
C1 N1 Yb1 95.1(9) . 2_666 ?
Si1 N1 Yb1 117.7(6) . 2_666 ?
C1 N1 Yb1 90.7(9) . . ?
Si1 N1 Yb1 131.0(8) . . ?
Yb1 N1 Yb1 92.7(4) 2_666 . ?
C6 N2 Si2 121.2(11) . . ?
C6 N2 Yb1 98.2(10) . . ?
Si2 N2 Yb1 139.9(7) . . ?
N1 C1 C2 131.7(14) . . ?
N1 C1 C5 123.8(14) . . ?
C2 C1 C5 104.5(14) . . ?
N1 C1 Fe1 130.5(12) . . ?
C2 C1 Fe1 66.9(9) . . ?
C5 C1 Fe1 65.8(9) . . ?
N1 C1 Yb1 60.5(8) . . ?
C2 C1 Yb1 138.3(11) . . ?
C5 C1 Yb1 78.7(9) . . ?
Fe1 C1 Yb1 77.6(5) . . ?
N1 C1 Yb1 56.8(8) . 2_666 ?
C2 C1 Yb1 145.3(11) . 2_666 ?
C5 C1 Yb1 78.4(9) . 2_666 ?
Fe1 C1 Yb1 139.1(6) . 2_666 ?
Yb1 C1 Yb1 76.4(4) . 2_666 ?
C3 C2 C1 108.0(15) . . ?
C3 C2 Fe1 67.5(10) . . ?
C1 C2 Fe1 73.3(9) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 124.8 . . ?
C2 C3 C4 110.1(15) . . ?
C2 C3 Fe1 72.7(11) . . ?
C4 C3 Fe1 69.3(11) . . ?
C2 C3 H3 124.9 . . ?
C4 C3 H3 124.9 . . ?
Fe1 C3 H3 124.6 . . ?
C5 C4 C3 106.9(14) . . ?
C5 C4 Fe1 72.2(11) . . ?
C3 C4 Fe1 68.9(11) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
Fe1 C4 H4 124.0 . . ?
C4 C5 C1 110.3(15) . . ?
C4 C5 Fe1 68.7(11) . . ?
C1 C5 Fe1 73.3(9) . . ?
C4 C5 Yb1 142.4(13) . . ?
C1 C5 Yb1 72.7(9) . . ?
Fe1 C5 Yb1 77.1(5) . . ?
C4 C5 Yb1 143.3(13) . 2_666 ?
C1 C5 Yb1 73.5(9) . 2_666 ?
Fe1 C5 Yb1 141.2(7) . 2_666 ?
Yb1 C5 Yb1 74.3(4) . 2_666 ?
C4 C5 H5 124.8 . . ?
C1 C5 H5 124.8 . . ?
Fe1 C5 H5 124.7 . . ?
Yb1 C5 H5 64.3 . . ?
Yb1 C5 H5 63.1 2_666 . ?
C10 C6 N2 130.1(17) . . ?
C10 C6 C7 107.2(15) . . ?
N2 C6 C7 122.8(16) . . ?
C10 C6 Fe1 68.7(11) . . ?
N2 C6 Fe1 128.7(12) . . ?
C7 C6 Fe1 67.9(10) . . ?
C10 C6 Yb1 131.9(13) . . ?
N2 C6 Yb1 53.4(8) . . ?
C7 C6 Yb1 90.8(10) . . ?
Fe1 C6 Yb1 78.4(5) . . ?
C8 C7 C6 109.4(16) . . ?
C8 C7 Fe1 68.4(11) . . ?
C6 C7 Fe1 73.0(11) . . ?
C8 C7 H7 125.3 . . ?
C6 C7 H7 125.3 . . ?
Fe1 C7 H7 124.9 . . ?
C7 C8 C9 107.3(15) . . ?
C7 C8 Fe1 71.5(10) . . ?
C9 C8 Fe1 69.4(10) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
Fe1 C8 H8 124.5 . . ?
C8 C9 C10 105.2(15) . . ?
C8 C9 Fe1 69.4(10) . . ?
C10 C9 Fe1 71.1(10) . . ?
C8 C9 H9 127.4 . . ?
C10 C9 H9 127.4 . . ?
Fe1 C9 H9 123.8 . . ?
C6 C10 C9 111.0(16) . . ?
C6 C10 Fe1 73.8(11) . . ?
C9 C10 Fe1 67.9(10) . . ?
C6 C10 H10 124.5 . . ?
C9 C10 H10 124.5 . . ?
Fe1 C10 H10 125.4 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 C15 109.2(18) . . ?
C16 C13 C14 106.7(15) . . ?
C15 C13 C14 108.3(15) . . ?
C16 C13 Si1 109.8(13) . . ?
C15 C13 Si1 110.1(12) . . ?
C14 C13 Si1 112.6(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 109.2(17) . . ?
C20 C19 C22 108.2(17) . . ?
C21 C19 C22 109.5(16) . . ?
C20 C19 Si2 110.9(12) . . ?
C21 C19 Si2 108.4(13) . . ?
C22 C19 Si2 110.5(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23A C24A 109(7) . . ?
O1 C23A H23A 109.9 . . ?
C24A C23A H23A 109.9 . . ?
O1 C23A H23B 109.9 . . ?
C24A C23A H23B 109.9 . . ?
H23A C23A H23B 108.3 . . ?
C25A C24A C23A 110(8) . . ?
C25A C24A H24A 109.7 . . ?
C23A C24A H24A 109.7 . . ?
C25A C24A H24B 109.7 . . ?
C23A C24A H24B 109.7 . . ?
H24A C24A H24B 108.2 . . ?
C24A C25A C26A 99(7) . . ?
C24A C25A H25A 112.0 . . ?
C26A C25A H25A 112.0 . . ?
C24A C25A H25B 112.0 . . ?
C26A C25A H25B 112.0 . . ?
H25A C25A H25B 109.7 . . ?
O1 C26A C25A 117(6) . . ?
O1 C26A H26A 108.1 . . ?
C25A C26A H26A 108.1 . . ?
O1 C26A H26B 108.1 . . ?
C25A C26A H26B 108.1 . . ?
H26A C26A H26B 107.3 . . ?
O1 C23B C24B 107(3) . . ?
O1 C23B H23C 110.3 . . ?
C24B C23B H23C 110.3 . . ?
O1 C23B H23D 110.3 . . ?
C24B C23B H23D 110.3 . . ?
H23C C23B H23D 108.6 . . ?
C25B C24B C23B 104(3) . . ?
C25B C24B H24C 111.0 . . ?
C23B C24B H24C 111.0 . . ?
C25B C24B H24D 111.0 . . ?
C23B C24B H24D 111.0 . . ?
H24C C24B H24D 109.0 . . ?
C24B C25B C26B 107(3) . . ?
C24B C25B H25C 110.4 . . ?
C26B C25B H25C 110.4 . . ?
C24B C25B H25D 110.4 . . ?
C26B C25B H25D 110.4 . . ?
H25C C25B H25D 108.6 . . ?
O1 C26B C25B 108(3) . . ?
O1 C26B H26C 110.1 . . ?
C25B C26B H26C 110.1 . . ?
O1 C26B H26D 110.1 . . ?
C25B C26B H26D 110.1 . . ?
H26C C26B H26D 108.4 . . ?
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
Yb1 N2 2.360(13) . ?
Yb1 O1 2.443(13) . ?
Yb1 N1 2.515(13) 2_666 ?
Yb1 N1 2.559(14) . ?
Yb1 C6 2.909(17) . ?
Yb1 C1 2.940(16) . ?
Yb1 C1 2.995(16) 2_666 ?
Yb1 C5 3.020(17) . ?
Yb1 C5 3.060(16) 2_666 ?
Yb1 Fe1 3.251(2) . ?
Yb1 Yb1 3.6715(18) 2_666 ?
Fe1 C3 2.00(2) . ?
Fe1 C4 2.01(2) . ?
Fe1 C8 2.038(18) . ?
Fe1 C9 2.037(17) . ?
Fe1 C5 2.051(17) . ?
Fe1 C2 2.069(16) . ?
Fe1 C10 2.081(18) . ?
Fe1 C7 2.078(19) . ?
Fe1 C6 2.146(18) . ?
Fe1 C1 2.154(16) . ?
Si1 N1 1.746(13) . ?
Si1 C11 1.884(19) . ?
Si1 C12 1.884(17) . ?
Si1 C13 1.894(19) . ?
Si2 N2 1.702(13) . ?
Si2 C18 1.87(2) . ?
Si2 C17 1.890(19) . ?
Si2 C19 1.927(18) . ?
O1 C26B 1.43(2) . ?
O1 C23B 1.44(2) . ?
O1 C23A 1.44(3) . ?
O1 C26A 1.44(3) . ?
N1 C1 1.42(2) . ?
N1 Yb1 2.515(13) 2_666 ?
N2 C6 1.40(2) . ?
C1 C2 1.44(2) . ?
C1 C5 1.47(2) . ?
C1 Yb1 2.995(16) 2_666 ?
C2 C3 1.39(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.43(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 Yb1 3.060(16) 2_666 ?
C5 H5 0.9300 . ?
C6 C10 1.36(2) . ?
C6 C7 1.42(2) . ?
C7 C8 1.41(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.44(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.44(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C16 1.51(2) . ?
C13 C15 1.51(3) . ?
C13 C14 1.58(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.51(2) . ?
C19 C21 1.53(3) . ?
C19 C22 1.54(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23A C24A 1.52(3) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A C25A 1.51(3) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C25A C26A 1.51(3) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C23B C24B 1.51(3) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24B C25B 1.49(2) . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C25B C26B 1.50(3) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Si1 N1 C1 -44.4(15) . . . . ?
C12 Si1 N1 C1 -162.0(13) . . . . ?
C13 Si1 N1 C1 81.3(15) . . . . ?
C11 Si1 N1 Yb1 71.1(9) . . . 2_666 ?
C12 Si1 N1 Yb1 -46.5(10) . . . 2_666 ?
C13 Si1 N1 Yb1 -163.2(7) . . . 2_666 ?
C11 Si1 N1 Yb1 -167.0(8) . . . . ?
C12 Si1 N1 Yb1 75.4(10) . . . . ?
C13 Si1 N1 Yb1 -41.3(11) . . . . ?
C18 Si2 N2 C6 -165.1(14) . . . . ?
C17 Si2 N2 C6 75.3(15) . . . . ?
C19 Si2 N2 C6 -47.5(16) . . . . ?
C18 Si2 N2 Yb1 27.4(14) . . . . ?
C17 Si2 N2 Yb1 -92.2(13) . . . . ?
C19 Si2 N2 Yb1 145.0(11) . . . . ?
Si1 N1 C1 C2 -10(3) . . . . ?
Yb1 N1 C1 C2 -137.1(17) 2_666 . . . ?
Yb1 N1 C1 C2 130.1(18) . . . . ?
Si1 N1 C1 C5 169.9(13) . . . . ?
Yb1 N1 C1 C5 43.3(17) 2_666 . . . ?
Yb1 N1 C1 C5 -49.5(16) . . . . ?
Si1 N1 C1 Fe1 -104.4(14) . . . . ?
Yb1 N1 C1 Fe1 128.9(11) 2_666 . . . ?
Yb1 N1 C1 Fe1 36.1(13) . . . . ?
Si1 N1 C1 Yb1 -140.6(13) . . . . ?
Yb1 N1 C1 Yb1 92.8(4) 2_666 . . . ?
Si1 N1 C1 Yb1 126.7(13) . . . 2_666 ?
Yb1 N1 C1 Yb1 -92.8(4) . . . 2_666 ?
N1 C1 C2 C3 176.7(17) . . . . ?
C5 C1 C2 C3 -3.6(19) . . . . ?
Fe1 C1 C2 C3 -58.8(12) . . . . ?
Yb1 C1 C2 C3 -92.8(19) . . . . ?
Yb1 C1 C2 C3 87(2) 2_666 . . . ?
N1 C1 C2 Fe1 -124.5(19) . . . . ?
C5 C1 C2 Fe1 55.2(11) . . . . ?
Yb1 C1 C2 Fe1 -34.0(14) . . . . ?
Yb1 C1 C2 Fe1 145.7(17) 2_666 . . . ?
C1 C2 C3 C4 3(2) . . . . ?
Fe1 C2 C3 C4 -59.5(14) . . . . ?
C1 C2 C3 Fe1 62.5(12) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
Fe1 C3 C4 C5 -62.6(13) . . . . ?
C2 C3 C4 Fe1 61.5(14) . . . . ?
C3 C4 C5 C1 -1(2) . . . . ?
Fe1 C4 C5 C1 -61.7(12) . . . . ?
C3 C4 C5 Fe1 60.5(13) . . . . ?
C3 C4 C5 Yb1 87(2) . . . . ?
Fe1 C4 C5 Yb1 26.1(17) . . . . ?
C3 C4 C5 Yb1 -91(2) . . . 2_666 ?
Fe1 C4 C5 Yb1 -151.2(18) . . . 2_666 ?
N1 C1 C5 C4 -177.2(16) . . . . ?
C2 C1 C5 C4 3.0(19) . . . . ?
Fe1 C1 C5 C4 59.0(13) . . . . ?
Yb1 C1 C5 C4 140.3(14) . . . . ?
Yb1 C1 C5 C4 -141.4(14) 2_666 . . . ?
N1 C1 C5 Fe1 123.8(16) . . . . ?
C2 C1 C5 Fe1 -55.9(11) . . . . ?
Yb1 C1 C5 Fe1 81.4(4) . . . . ?
Yb1 C1 C5 Fe1 159.6(6) 2_666 . . . ?
N1 C1 C5 Yb1 42.4(14) . . . . ?
C2 C1 C5 Yb1 -137.3(12) . . . . ?
Fe1 C1 C5 Yb1 -81.4(4) . . . . ?
Yb1 C1 C5 Yb1 78.3(3) 2_666 . . . ?
N1 C1 C5 Yb1 -35.8(14) . . . 2_666 ?
C2 C1 C5 Yb1 144.4(12) . . . 2_666 ?
Fe1 C1 C5 Yb1 -159.6(6) . . . 2_666 ?
Yb1 C1 C5 Yb1 -78.3(3) . . . 2_666 ?
Si2 N2 C6 C10 -54(3) . . . . ?
Yb1 N2 C6 C10 117.6(19) . . . . ?
Si2 N2 C6 C7 125.3(16) . . . . ?
Yb1 N2 C6 C7 -62.8(18) . . . . ?
Si2 N2 C6 Fe1 -148.1(11) . . . . ?
Yb1 N2 C6 Fe1 23.8(16) . . . . ?
Si2 N2 C6 Yb1 -171.9(14) . . . . ?
C10 C6 C7 C8 1(2) . . . . ?
N2 C6 C7 C8 -178.3(16) . . . . ?
Fe1 C6 C7 C8 58.9(13) . . . . ?
Yb1 C6 C7 C8 136.1(13) . . . . ?
C10 C6 C7 Fe1 -57.6(13) . . . . ?
N2 C6 C7 Fe1 122.8(17) . . . . ?
Yb1 C6 C7 Fe1 77.2(5) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
Fe1 C7 C8 C9 60.4(13) . . . . ?
C6 C7 C8 Fe1 -61.8(14) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
Fe1 C8 C9 C10 62.6(12) . . . . ?
C7 C8 C9 Fe1 -61.7(13) . . . . ?
N2 C6 C10 C9 178.9(18) . . . . ?
C7 C6 C10 C9 -1(2) . . . . ?
Fe1 C6 C10 C9 -57.9(13) . . . . ?
Yb1 C6 C10 C9 -108.1(16) . . . . ?
N2 C6 C10 Fe1 -123(2) . . . . ?
C7 C6 C10 Fe1 57.1(13) . . . . ?
Yb1 C6 C10 Fe1 -50.2(14) . . . . ?
C8 C9 C10 C6 0(2) . . . . ?
Fe1 C9 C10 C6 61.4(14) . . . . ?
C8 C9 C10 Fe1 -61.4(12) . . . . ?
N1 Si1 C13 C16 174.6(13) . . . . ?
C11 Si1 C13 C16 -58.3(16) . . . . ?
C12 Si1 C13 C16 56.7(16) . . . . ?
N1 Si1 C13 C15 54.2(14) . . . . ?
C11 Si1 C13 C15 -178.6(12) . . . . ?
C12 Si1 C13 C15 -63.6(13) . . . . ?
N1 Si1 C13 C14 -66.7(14) . . . . ?
C11 Si1 C13 C14 60.5(14) . . . . ?
C12 Si1 C13 C14 175.5(12) . . . . ?
C26A O1 C23A C24A 17(14) . . . . ?
Yb1 O1 C23A C24A -163(8) . . . . ?
O1 C23A C24A C25A -14(14) . . . . ?
C23A C24A C25A C26A 4(14) . . . . ?
C23A O1 C26A C25A -15(17) . . . . ?
Yb1 O1 C26A C25A 165(7) . . . . ?
C24A C25A C26A O1 7(17) . . . . ?
C26B O1 C23B C24B -26(4) . . . . ?
Yb1 O1 C23B C24B 153(3) . . . . ?
O1 C23B C24B C25B 25(4) . . . . ?
C23B C24B C25B C26B -16(5) . . . . ?
C23B O1 C26B C25B 16(5) . . . . ?
Yb1 O1 C26B C25B -163(2) . . . . ?
C24B C25B C26B O1 1(6) . . . . ?
