#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:43:44 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/99/1559989.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_1559989
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            'C64 H106 Fe2 K2 N4 O2 Si4 Yb2'
_chemical_formula_weight         1611.86
_chemical_name_systematic        Yb2-K2-biph
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Pyrophoric
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-06-25 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.5790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2467(16)
_cell_length_b                   18.780(2)
_cell_length_c                   14.5436(17)
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      4.69
_cell_volume                     3556.6(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40803
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.710
_diffrn_reflns_theta_min         3.611
_exptl_absorpt_coefficient_mu    3.231
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.765
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         10446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0247P)²+5.1178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9218
_reflns_number_total             10446
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03555f2.cif
_cod_data_source_block           pld1339sm
_cod_depositor_comments
'Adding full bibliography for 1559984--1559990.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559989
_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.
;
_shelx_estimated_absorpt_t_min   0.358
_shelx_estimated_absorpt_t_max   0.564
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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 0.59234(2) 0.88036(2) 0.87287(2) 0.01945(4) Uani 1 1 d . . . . .
Fe1 Fe 0.56113(3) 0.91859(2) 0.66235(2) 0.01532(7) Uani 1 1 d . . . . .
Si1 Si 0.35856(6) 0.77497(4) 0.78455(5) 0.02269(15) Uani 1 1 d . . . . .
Si2 Si 0.75858(6) 0.72868(4) 0.81093(5) 0.02453(15) Uani 1 1 d . . . . .
K1 K 0.27469(5) 0.96655(4) 0.82794(4) 0.02701(13) Uani 1 1 d . . . . .
N1 N 0.41784(17) 0.85616(12) 0.80182(14) 0.0191(4) Uani 1 1 d . . . . .
N2 N 0.68757(17) 0.80414(12) 0.79758(15) 0.0211(4) Uani 1 1 d . . . . .
O1 O 0.08302(15) 0.98137(12) 0.71870(15) 0.0297(4) Uani 1 1 d . . . . .
C1 C 0.5480(2) 0.98370(14) 1.00437(17) 0.0207(5) Uani 1 1 d . . . . .
C2 C 0.6325(2) 1.01262(15) 0.96287(18) 0.0246(5) Uani 1 1 d . . . . .
H2A H 0.6218 1.0556 0.9280 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7266(2) 0.97951(18) 0.9728(2) 0.0318(7) Uani 1 1 d . . . . .
H3A H 0.7791 1.0012 0.9459 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7481(2) 0.91443(19) 1.0213(2) 0.0367(8) Uani 1 1 d . . . . .
H4A H 0.8125 0.8913 1.0253 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6695(3) 0.88542(17) 1.06358(19) 0.0332(7) Uani 1 1 d . . . . .
H5A H 0.6829 0.8428 1.0988 0.040 Uiso 1 1 calc R U . . .
C6 C 0.5741(2) 0.91666(15) 1.05566(18) 0.0257(6) Uani 1 1 d . . . . .
H6A H 0.5235 0.8942 1.0843 0.031 Uiso 1 1 calc R U . . .
C7 C 0.42935(18) 0.89867(13) 0.72634(16) 0.0167(4) Uani 1 1 d . . . . .
C8 C 0.46423(19) 0.97216(13) 0.73460(17) 0.0180(5) Uani 1 1 d . . . . .
H8A H 0.4860 0.9969 0.7918 0.022 Uiso 1 1 calc R U . . .
C9 C 0.4607(2) 1.00147(14) 0.64330(17) 0.0205(5) Uani 1 1 d . . . . .
H9A H 0.4774 1.0490 0.6294 0.025 Uiso 1 1 calc R U . . .
C10 C 0.42771(19) 0.94671(14) 0.57723(17) 0.0200(5) Uani 1 1 d . . . . .
H10A H 0.4178 0.9513 0.5111 0.024 Uiso 1 1 calc R U . . .
C11 C 0.41214(19) 0.88382(14) 0.62722(17) 0.0193(5) Uani 1 1 d . . . . .
H11A H 0.3933 0.8388 0.5996 0.023 Uiso 1 1 calc R U . . .
C12 C 0.71356(19) 0.92343(14) 0.72715(18) 0.0216(5) Uani 1 1 d . . . . .
H12A H 0.7389 0.9486 0.7833 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6991(2) 0.95319(16) 0.63566(19) 0.0251(5) Uani 1 1 d . . . . .
H13A H 0.7140 1.0007 0.6201 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6582(2) 0.89875(16) 0.57194(18) 0.0245(5) Uani 1 1 d . . . . .
H14A H 0.6417 0.9034 0.5058 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6461(2) 0.83601(15) 0.62383(17) 0.0219(5) Uani 1 1 d . . . . .
H15A H 0.6176 0.7923 0.5982 0.026 Uiso 1 1 calc R U . . .
C16 C 0.68410(19) 0.84953(14) 0.72174(17) 0.0192(5) Uani 1 1 d . . . . .
C17 C 0.4254(2) 0.70896(16) 0.7192(2) 0.0309(6) Uani 1 1 d . . . . .
H17A H 0.3868 0.6642 0.7122 0.046 Uiso 1 1 calc R U . . .
H17B H 0.4949 0.7003 0.7540 0.046 Uiso 1 1 calc R U . . .
H17C H 0.4292 0.7280 0.6572 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2224(2) 0.78387(17) 0.7190(2) 0.0318(6) Uani 1 1 d . . . . .
H18A H 0.1852 0.7394 0.7241 0.048 Uiso 1 1 calc R U . . .
H18B H 0.2230 0.7939 0.6530 0.048 Uiso 1 1 calc R U . . .
H18C H 0.1883 0.8229 0.7458 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3533(2) 0.73610(16) 0.9039(2) 0.0313(6) Uani 1 1 d . . . . .
C20 C 0.2860(3) 0.78277(19) 0.9557(2) 0.0403(8) Uani 1 1 d . . . . .
H20A H 0.2801 0.7602 1.0152 0.060 Uiso 1 1 calc R U . . .
H20B H 0.2176 0.7879 0.9170 0.060 Uiso 1 1 calc R U . . .
H20C H 0.3176 0.8298 0.9676 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3074(3) 0.66087(19) 0.8932(3) 0.0498(10) Uani 1 1 d . . . . .
H21A H 0.3097 0.6398 0.9553 0.075 Uiso 1 1 calc R U . . .
H21B H 0.3472 0.6313 0.8573 0.075 Uiso 1 1 calc R U . . .
H21C H 0.2360 0.6634 0.8604 0.075 Uiso 1 1 calc R U . . .
C22 C 0.4609(3) 0.7309(2) 0.9618(3) 0.0490(10) Uani 1 1 d . . . . .
H22A H 0.4582 0.7059 1.0204 0.073 Uiso 1 1 calc R U . . .
H22B H 0.4886 0.7789 0.9758 0.073 Uiso 1 1 calc R U . . .
H22C H 0.5052 0.7046 0.9266 0.073 Uiso 1 1 calc R U . . .
C23 C 0.7248(3) 0.66102(17) 0.7145(2) 0.0375(7) Uani 1 1 d . . . . .
H23A H 0.6513 0.6502 0.7055 0.056 Uiso 1 1 calc R U . . .
H23B H 0.7644 0.6174 0.7315 0.056 Uiso 1 1 calc R U . . .
H23C H 0.7412 0.6803 0.6563 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7351(3) 0.68420(19) 0.9207(2) 0.0401(8) Uani 1 1 d . . . . .
H24A H 0.6645 0.6663 0.9110 0.060 Uiso 1 1 calc R U . . .
H24B H 0.7455 0.7187 0.9721 0.060 Uiso 1 1 calc R U . . .
H24C H 0.7831 0.6444 0.9362 0.060 Uiso 1 1 calc R U . . .
C25 C 0.9018(2) 0.74914(18) 0.8225(2) 0.0362(7) Uani 1 1 d . . . . .
C26 C 0.9216(3) 0.7819(2) 0.7314(3) 0.0524(10) Uani 1 1 d . . . . .
H26A H 0.9940 0.7958 0.7387 0.079 Uiso 1 1 calc R U . . .
H26B H 0.8781 0.8241 0.7162 0.079 Uiso 1 1 calc R U . . .
H26C H 0.9055 0.7470 0.6808 0.079 Uiso 1 1 calc R U . . .
C27 C 0.9672(3) 0.6823(2) 0.8437(3) 0.0493(9) Uani 1 1 d . . . . .
H27A H 1.0399 0.6947 0.8485 0.074 Uiso 1 1 calc R U . . .
H27B H 0.9476 0.6476 0.7933 0.074 Uiso 1 1 calc R U . . .
H27C H 0.9563 0.6617 0.9030 0.074 Uiso 1 1 calc R U . . .
C28 C 0.9338(3) 0.8023(2) 0.9024(3) 0.0617(12) Uani 1 1 d . . . . .
H28A H 1.0060 0.8153 0.9058 0.093 Uiso 1 1 calc R U . . .
H28B H 0.9248 0.7806 0.9616 0.093 Uiso 1 1 calc R U . . .
H28C H 0.8910 0.8451 0.8908 0.093 Uiso 1 1 calc R U . . .
C29 C 0.1666(3) 0.96642(19) 0.5875(2) 0.0381(7) Uani 1 1 d . . . . .
H29A H 0.1969 0.9209 0.6113 0.057 Uiso 1 1 calc R U . . .
H29B H 0.2135 1.0053 0.6113 0.057 Uiso 1 1 calc R U . . .
H29C H 0.1550 0.9662 0.5190 0.057 Uiso 1 1 calc R U . . .
C30 C 0.0655(2) 0.97695(19) 0.6197(2) 0.0371(7) Uani 1 1 d . . . . .
H30A H 0.0323 1.0212 0.5922 0.045 Uiso 1 1 calc R U . . .
H30B H 0.0191 0.9366 0.5984 0.045 Uiso 1 1 calc R U . . .
C31 C -0.0113(2) 0.9936(2) 0.7510(3) 0.0407(8) Uani 1 1 d . . . . .
H31A H -0.0604 0.9547 0.7296 0.049 Uiso 1 1 calc R U . . .
H31B H -0.0424 1.0390 0.7252 0.049 Uiso 1 1 calc R U . . .
C32 C 0.0104(3) 0.9967(3) 0.8556(3) 0.0564(11) Uani 1 1 d . . . . .
H32A H -0.0537 1.0056 0.8784 0.085 Uiso 1 1 calc R U . . .
H32B H 0.0592 1.0352 0.8763 0.085 Uiso 1 1 calc R U . . .
H32C H 0.0398 0.9513 0.8807 0.085 Uiso 1 1 calc R U . . .
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'
K K 0.2009 0.2494 '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 N1 104.20(8) . . ?
N2 Yb1 C16 30.13(7) . . ?
N1 Yb1 C16 98.50(7) . . ?
N2 Yb1 C7 97.40(7) . . ?
N1 Yb1 C7 30.17(7) . . ?
C16 Yb1 C7 78.93(7) . . ?
N2 Yb1 C4 96.84(8) . . ?
N1 Yb1 C4 154.21(9) . . ?
C16 Yb1 C4 107.15(9) . . ?
C7 Yb1 C4 159.41(9) . . ?
N2 Yb1 C5 111.20(8) . . ?
N1 Yb1 C5 125.91(9) . . ?
C16 Yb1 C5 131.87(9) . . ?
C7 Yb1 C5 149.18(9) . . ?
C4 Yb1 C5 29.47(11) . . ?
N2 Yb1 C3 107.97(9) . . ?
N1 Yb1 C3 145.39(8) . . ?
C16 Yb1 C3 102.86(8) . . ?
C7 Yb1 C3 130.65(9) . . ?
C4 Yb1 C3 29.44(10) . . ?
C5 Yb1 C3 51.29(10) . . ?
N2 Yb1 C6 138.65(7) . . ?
N1 Yb1 C6 102.20(8) . . ?
C16 Yb1 C6 159.22(8) . . ?
C7 Yb1 C6 120.74(8) . . ?
C4 Yb1 C6 52.10(9) . . ?
C5 Yb1 C6 28.64(8) . . ?
C3 Yb1 C6 60.06(9) . . ?
N2 Yb1 C2 133.96(8) . . ?
N1 Yb1 C2 116.96(8) . . ?
C16 Yb1 C2 118.84(8) . . ?
C7 Yb1 C2 107.66(8) . . ?
C4 Yb1 C2 51.96(9) . . ?
C5 Yb1 C2 60.08(9) . . ?
C3 Yb1 C2 28.44(8) . . ?
C6 Yb1 C2 52.01(8) . . ?
N2 Yb1 C1 158.98(8) . . ?
N1 Yb1 C1 96.72(7) . . ?
C16 Yb1 C1 148.09(8) . . ?
C7 Yb1 C1 101.78(7) . . ?
C4 Yb1 C1 62.45(8) . . ?
C5 Yb1 C1 52.54(8) . . ?
C3 Yb1 C1 52.32(8) . . ?
C6 Yb1 C1 30.13(7) . . ?
C2 Yb1 C1 30.01(8) . . ?
N2 Yb1 C8 109.61(7) . . ?
N1 Yb1 C8 54.98(7) . . ?
C16 Yb1 C8 82.05(7) . . ?
C7 Yb1 C8 29.32(7) . . ?
C4 Yb1 C8 130.59(9) . . ?
C5 Yb1 C8 136.37(8) . . ?
C3 Yb1 C8 101.38(8) . . ?
C6 Yb1 C8 111.56(7) . . ?
C2 Yb1 C8 80.59(7) . . ?
C1 Yb1 C8 84.03(7) . . ?
N2 Yb1 C12 54.71(8) . . ?
N1 Yb1 C12 110.25(7) . . ?
C16 Yb1 C12 28.60(8) . . ?
C7 Yb1 C12 82.25(7) . . ?
C4 Yb1 C12 94.00(9) . . ?
C5 Yb1 C12 123.42(9) . . ?
C3 Yb1 C12 79.34(8) . . ?
C6 Yb1 C12 139.25(8) . . ?
C2 Yb1 C12 90.61(8) . . ?
C1 Yb1 C12 119.49(8) . . ?
C8 Yb1 C12 71.02(7) . . ?
C10 Fe1 C9 40.89(10) . . ?
C10 Fe1 C14 103.64(11) . . ?
C9 Fe1 C14 121.83(11) . . ?
C10 Fe1 C13 120.65(11) . . ?
C9 Fe1 C13 108.45(11) . . ?
C14 Fe1 C13 40.72(12) . . ?
C10 Fe1 C11 40.73(10) . . ?
C9 Fe1 C11 68.55(11) . . ?
C14 Fe1 C11 118.27(11) . . ?
C13 Fe1 C11 155.07(10) . . ?
C10 Fe1 C15 119.26(10) . . ?
C9 Fe1 C15 156.72(10) . . ?
C14 Fe1 C15 40.76(11) . . ?
C13 Fe1 C15 68.55(12) . . ?
C11 Fe1 C15 103.99(11) . . ?
C10 Fe1 C8 68.34(10) . . ?
C9 Fe1 C8 40.85(10) . . ?
C14 Fe1 C8 160.73(11) . . ?
C13 Fe1 C8 127.12(11) . . ?
C11 Fe1 C8 67.81(10) . . ?
C15 Fe1 C8 158.48(10) . . ?
C10 Fe1 C12 158.97(11) . . ?
C9 Fe1 C12 126.04(11) . . ?
C14 Fe1 C12 67.83(11) . . ?
C13 Fe1 C12 40.51(10) . . ?
C11 Fe1 C12 160.30(10) . . ?
C15 Fe1 C12 67.63(11) . . ?
C8 Fe1 C12 113.15(10) . . ?
C10 Fe1 C16 156.49(11) . . ?
C9 Fe1 C16 162.00(10) . . ?
C14 Fe1 C16 67.96(10) . . ?
C13 Fe1 C16 68.14(10) . . ?
C11 Fe1 C16 122.30(10) . . ?
C15 Fe1 C16 40.23(9) . . ?
C8 Fe1 C16 126.12(10) . . ?
C12 Fe1 C16 40.02(10) . . ?
C10 Fe1 C7 68.02(10) . . ?
C9 Fe1 C7 68.30(10) . . ?
C14 Fe1 C7 154.77(11) . . ?
C13 Fe1 C7 163.85(11) . . ?
C11 Fe1 C7 40.05(9) . . ?
C15 Fe1 C7 120.95(10) . . ?
C8 Fe1 C7 40.22(9) . . ?
C12 Fe1 C7 127.67(10) . . ?
C16 Fe1 C7 109.74(9) . . ?
C10 Fe1 Yb1 127.27(7) . . ?
C9 Fe1 Yb1 106.10(7) . . ?
C14 Fe1 Yb1 127.64(7) . . ?
C13 Fe1 Yb1 107.44(8) . . ?
C11 Fe1 Yb1 96.89(7) . . ?
C15 Fe1 Yb1 96.56(7) . . ?
C8 Fe1 Yb1 65.95(7) . . ?
C12 Fe1 Yb1 67.53(7) . . ?
C16 Fe1 Yb1 60.41(7) . . ?
C7 Fe1 Yb1 60.33(6) . . ?
N1 Si1 C17 114.56(12) . . ?
N1 Si1 C18 111.43(13) . . ?
C17 Si1 C18 107.34(14) . . ?
N1 Si1 C19 107.54(13) . . ?
C17 Si1 C19 107.99(14) . . ?
C18 Si1 C19 107.74(14) . . ?
N1 Si1 K1 44.15(8) . . ?
C17 Si1 K1 151.13(10) . . ?
C18 Si1 K1 73.88(10) . . ?
C19 Si1 K1 98.60(10) . . ?
N2 Si2 C24 107.15(13) . . ?
N2 Si2 C23 115.36(13) . . ?
C24 Si2 C23 106.20(17) . . ?
N2 Si2 C25 111.30(13) . . ?
C24 Si2 C25 109.34(16) . . ?
C23 Si2 C25 107.27(16) . . ?
O1 K1 N1 123.82(6) . . ?
O1 K1 C7 113.41(7) . . ?
N1 K1 C7 27.09(6) . . ?
O1 K1 C8 118.99(7) . . ?
N1 K1 C8 49.79(6) . . ?
C7 K1 C8 27.61(7) . . ?
O1 K1 C3 110.31(7) . 3_677 ?
N1 K1 C3 118.63(7) . 3_677 ?
C7 K1 C3 136.25(7) . 3_677 ?
C8 K1 C3 123.55(8) . 3_677 ?
O1 K1 C2 135.57(7) . 3_677 ?
N1 K1 C2 93.92(7) . 3_677 ?
C7 K1 C2 110.62(7) . 3_677 ?
C8 K1 C2 102.79(7) . 3_677 ?
C3 K1 C2 25.81(7) 3_677 3_677 ?
O1 K1 C4 97.62(7) . 3_677 ?
N1 K1 C4 138.05(7) . 3_677 ?
C7 K1 C4 142.36(8) . 3_677 ?
C8 K1 C4 117.99(8) . 3_677 ?
C3 K1 C4 26.05(9) 3_677 3_677 ?
C2 K1 C4 45.89(8) 3_677 3_677 ?
O1 K1 C1 151.80(7) . 3_677 ?
N1 K1 C1 84.37(6) . 3_677 ?
C7 K1 C1 91.57(7) . 3_677 ?
C8 K1 C1 77.37(7) . 3_677 ?
C3 K1 C1 46.77(7) 3_677 3_677 ?
C2 K1 C1 26.95(7) 3_677 3_677 ?
C4 K1 C1 54.48(7) 3_677 3_677 ?
O1 K1 C5 107.50(7) . 3_677 ?
N1 K1 C5 126.10(7) . 3_677 ?
C7 K1 C5 119.32(8) . 3_677 ?
C8 K1 C5 93.11(8) . 3_677 ?
C3 K1 C5 44.99(9) 3_677 3_677 ?
C2 K1 C5 52.64(7) 3_677 3_677 ?
C4 K1 C5 25.48(9) 3_677 3_677 ?
C1 K1 C5 45.80(7) 3_677 3_677 ?
O1 K1 C6 130.65(7) . 3_677 ?
N1 K1 C6 101.41(7) . 3_677 ?
C7 K1 C6 97.58(7) . 3_677 ?
C8 K1 C6 74.31(7) . 3_677 ?
C3 K1 C6 52.59(8) 3_677 3_677 ?
C2 K1 C6 45.73(7) 3_677 3_677 ?
C4 K1 C6 44.82(8) 3_677 3_677 ?
C1 K1 C6 26.46(6) 3_677 3_677 ?
C5 K1 C6 24.70(7) 3_677 3_677 ?
O1 K1 Si1 105.27(5) . . ?
N1 K1 Si1 24.45(5) . . ?
C7 K1 Si1 44.23(5) . . ?
C8 K1 Si1 71.06(5) . . ?
C3 K1 Si1 120.94(7) 3_677 . ?
C2 K1 Si1 101.83(6) 3_677 . ?
C4 K1 Si1 146.65(6) 3_677 . ?
C1 K1 Si1 101.79(5) 3_677 . ?
C5 K1 Si1 147.24(6) 3_677 . ?
C6 K1 Si1 123.38(5) 3_677 . ?
O1 K1 Yb1 150.52(5) . . ?
N1 K1 Yb1 29.41(4) . . ?
C7 K1 Yb1 37.71(5) . . ?
C8 K1 Yb1 41.20(5) . . ?
C3 K1 Yb1 98.65(6) 3_677 . ?
C2 K1 Yb1 72.93(5) 3_677 . ?
C4 K1 Yb1 111.18(6) 3_677 . ?
C1 K1 Yb1 56.73(5) 3_677 . ?
C5 K1 Yb1 96.70(6) 3_677 . ?
C6 K1 Yb1 72.01(5) 3_677 . ?
Si1 K1 Yb1 52.406(14) . . ?
C7 N1 Si1 120.67(17) . . ?
C7 N1 Yb1 89.69(14) . . ?
Si1 N1 Yb1 127.76(12) . . ?
C7 N1 K1 82.01(14) . . ?
Si1 N1 K1 111.40(10) . . ?
Yb1 N1 K1 114.38(8) . . ?
C16 N2 Si2 122.82(18) . . ?
C16 N2 Yb1 93.14(15) . . ?
Si2 N2 Yb1 143.53(12) . . ?
C30 O1 C31 110.6(2) . . ?
C30 O1 K1 122.82(17) . . ?
C31 O1 K1 126.54(18) . . ?
C1 C1 C2 123.4(3) 3_677 . ?
C1 C1 C6 123.1(3) 3_677 . ?
C2 C1 C6 113.5(2) . . ?
C1 C1 Yb1 122.1(2) 3_677 . ?
C2 C1 Yb1 73.20(14) . . ?
C6 C1 Yb1 72.58(14) . . ?
C1 C1 K1 118.1(2) 3_677 3_677 ?
C2 C1 K1 72.39(14) . 3_677 ?
C6 C1 K1 78.02(15) . 3_677 ?
Yb1 C1 K1 119.73(8) . 3_677 ?
C3 C2 C1 122.2(3) . . ?
C3 C2 Yb1 74.93(17) . . ?
C1 C2 Yb1 76.79(15) . . ?
C3 C2 K1 76.44(16) . 3_677 ?
C1 C2 K1 80.66(14) . 3_677 ?
Yb1 C2 K1 125.25(10) . 3_677 ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
Yb1 C2 H2A 120.4 . . ?
K1 C2 H2A 114.3 3_677 . ?
C2 C3 C4 122.5(3) . . ?
C2 C3 Yb1 76.63(17) . . ?
C4 C3 Yb1 74.57(18) . . ?
C2 C3 K1 77.75(16) . 3_677 ?
C4 C3 K1 81.33(17) . 3_677 ?
Yb1 C3 K1 126.68(12) . 3_677 ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
Yb1 C3 H3A 121.1 . . ?
K1 C3 H3A 112.2 3_677 . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 Yb1 75.36(17) . . ?
C3 C4 Yb1 75.98(17) . . ?
C5 C4 K1 78.50(17) . 3_677 ?
C3 C4 K1 72.62(16) . 3_677 ?
Yb1 C4 K1 123.17(10) . 3_677 ?
C5 C4 H4A 121.5 . . ?
C3 C4 H4A 121.5 . . ?
Yb1 C4 H4A 118.3 . . ?
K1 C4 H4A 118.5 3_677 . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 Yb1 76.55(15) . . ?
C4 C5 Yb1 75.16(16) . . ?
C6 C5 K1 78.33(17) . 3_677 ?
C4 C5 K1 76.02(18) . 3_677 ?
Yb1 C5 K1 121.95(10) . 3_677 ?
C6 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
Yb1 C5 H5A 120.5 . . ?
K1 C5 H5A 117.5 3_677 . ?
C5 C6 C1 122.2(3) . . ?
C5 C6 Yb1 74.81(16) . . ?
C1 C6 Yb1 77.29(14) . . ?
C5 C6 K1 76.97(18) . 3_677 ?
C1 C6 K1 75.52(15) . 3_677 ?
Yb1 C6 K1 120.65(11) . 3_677 ?
C5 C6 H6A 118.9 . . ?
C1 C6 H6A 118.9 . . ?
Yb1 C6 H6A 119.9 . . ?
K1 C6 H6A 119.4 3_677 . ?
N1 C7 C11 131.1(2) . . ?
N1 C7 C8 124.1(2) . . ?
C11 C7 C8 104.8(2) . . ?
N1 C7 Fe1 131.01(17) . . ?
C11 C7 Fe1 66.10(14) . . ?
C8 C7 Fe1 66.46(14) . . ?
N1 C7 Yb1 60.14(12) . . ?
C11 C7 Yb1 134.71(16) . . ?
C8 C7 Yb1 82.12(14) . . ?
Fe1 C7 Yb1 76.97(7) . . ?
N1 C7 K1 70.91(13) . . ?
C11 C7 K1 124.95(16) . . ?
C8 C7 K1 78.03(14) . . ?
Fe1 C7 K1 144.46(11) . . ?
Yb1 C7 K1 100.34(7) . . ?
C9 C8 C7 109.5(2) . . ?
C9 C8 Fe1 68.44(14) . . ?
C7 C8 Fe1 73.32(14) . . ?
C9 C8 Yb1 141.01(17) . . ?
C7 C8 Yb1 68.56(13) . . ?
Fe1 C8 Yb1 74.19(7) . . ?
C9 C8 K1 122.28(16) . . ?
C7 C8 K1 74.35(14) . . ?
Fe1 C8 K1 147.64(11) . . ?
Yb1 C8 K1 95.38(7) . . ?
C9 C8 H8A 125.3 . . ?
C7 C8 H8A 125.3 . . ?
Fe1 C8 H8A 124.5 . . ?
Yb1 C8 H8A 69.1 . . ?
K1 C8 H8A 76.8 . . ?
C10 C9 C8 107.6(2) . . ?
C10 C9 Fe1 69.52(14) . . ?
C8 C9 Fe1 70.71(14) . . ?
C10 C9 H9A 126.2 . . ?
C8 C9 H9A 126.2 . . ?
Fe1 C9 H9A 125.2 . . ?
C9 C10 C11 108.1(2) . . ?
C9 C10 Fe1 69.58(14) . . ?
C11 C10 Fe1 70.38(14) . . ?
C9 C10 H10A 125.9 . . ?
C11 C10 H10A 125.9 . . ?
Fe1 C10 H10A 125.7 . . ?
C10 C11 C7 109.8(2) . . ?
C10 C11 Fe1 68.89(14) . . ?
C7 C11 Fe1 73.84(14) . . ?
C10 C11 H11A 125.1 . . ?
C7 C11 H11A 125.1 . . ?
Fe1 C11 H11A 123.7 . . ?
C13 C12 C16 109.8(2) . . ?
C13 C12 Fe1 68.81(15) . . ?
C16 C12 Fe1 72.57(14) . . ?
C13 C12 Yb1 140.33(18) . . ?
C16 C12 Yb1 66.63(14) . . ?
Fe1 C12 Yb1 72.85(8) . . ?
C13 C12 H12A 125.1 . . ?
C16 C12 H12A 125.1 . . ?
Fe1 C12 H12A 125.1 . . ?
Yb1 C12 H12A 71.1 . . ?
C14 C13 C12 107.3(2) . . ?
C14 C13 Fe1 69.35(16) . . ?
C12 C13 Fe1 70.68(15) . . ?
C14 C13 H13A 126.3 . . ?
C12 C13 H13A 126.3 . . ?
Fe1 C13 H13A 125.2 . . ?
C13 C14 C15 108.5(2) . . ?
C13 C14 Fe1 69.93(15) . . ?
C15 C14 Fe1 70.31(15) . . ?
C13 C14 H14A 125.8 . . ?
C15 C14 H14A 125.8 . . ?
Fe1 C14 H14A 125.6 . . ?
C14 C15 C16 108.9(2) . . ?
C14 C15 Fe1 68.92(15) . . ?
C16 C15 Fe1 72.98(14) . . ?
C14 C15 H15A 125.5 . . ?
C16 C15 H15A 125.5 . . ?
Fe1 C15 H15A 124.1 . . ?
N2 C16 C12 125.4(2) . . ?
N2 C16 C15 129.1(2) . . ?
C12 C16 C15 105.4(2) . . ?
N2 C16 Fe1 127.27(18) . . ?
C12 C16 Fe1 67.41(14) . . ?
C15 C16 Fe1 66.79(13) . . ?
N2 C16 Yb1 56.73(12) . . ?
C12 C16 Yb1 84.77(15) . . ?
C15 C16 Yb1 134.22(17) . . ?
Fe1 C16 Yb1 77.30(7) . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C21 108.1(3) . . ?
C22 C19 C20 109.5(3) . . ?
C21 C19 C20 108.6(3) . . ?
C22 C19 Si1 110.1(2) . . ?
C21 C19 Si1 110.0(2) . . ?
C20 C19 Si1 110.5(2) . . ?
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 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 109.0(3) . . ?
C27 C25 C28 108.4(3) . . ?
C26 C25 C28 109.1(4) . . ?
C27 C25 Si2 111.7(3) . . ?
C26 C25 Si2 109.3(2) . . ?
C28 C25 Si2 109.2(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C29 109.5(2) . . ?
O1 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
O1 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
O1 C31 C32 108.9(3) . . ?
O1 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O1 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 2.312(2) . ?
Yb1 N1 2.396(2) . ?
Yb1 C16 2.761(2) . ?
Yb1 C7 2.763(2) . ?
Yb1 C4 2.773(3) . ?
Yb1 C5 2.776(3) . ?
Yb1 C3 2.791(3) . ?
Yb1 C6 2.798(3) . ?
Yb1 C2 2.812(3) . ?
Yb1 C1 2.860(2) . ?
Yb1 C8 2.940(2) . ?
Yb1 C12 2.996(3) . ?
Fe1 C10 2.033(2) . ?
Fe1 C9 2.033(2) . ?
Fe1 C14 2.035(3) . ?
Fe1 C13 2.043(3) . ?
Fe1 C11 2.052(2) . ?
Fe1 C15 2.054(3) . ?
Fe1 C8 2.064(2) . ?
Fe1 C12 2.068(3) . ?
Fe1 C16 2.137(2) . ?
Fe1 C7 2.156(2) . ?
Si1 N1 1.712(2) . ?
Si1 C17 1.880(3) . ?
Si1 C18 1.886(3) . ?
Si1 C19 1.896(3) . ?
Si1 K1 3.8516(11) . ?
Si2 N2 1.692(2) . ?
Si2 C24 1.877(3) . ?
Si2 C23 1.884(3) . ?
Si2 C25 1.913(3) . ?
K1 O1 2.751(2) . ?
K1 N1 2.881(2) . ?
K1 C7 3.020(2) . ?
K1 C8 3.068(3) . ?
K1 C3 3.074(3) 3_677 ?
K1 C2 3.090(3) 3_677 ?
K1 C4 3.184(3) 3_677 ?
K1 C1 3.199(3) 3_677 ?
K1 C5 3.215(3) 3_677 ?
K1 C6 3.232(3) 3_677 ?
N1 C7 1.388(3) . ?
N2 C16 1.388(3) . ?
O1 C30 1.418(4) . ?
O1 C31 1.432(4) . ?
C1 C1 1.397(5) 3_677 ?
C1 C2 1.469(4) . ?
C1 C6 1.472(4) . ?
C1 K1 3.199(3) 3_677 ?
C2 C3 1.377(4) . ?
C2 K1 3.090(3) 3_677 ?
C2 H2A 0.9500 . ?
C3 C4 1.414(5) . ?
C3 K1 3.074(3) 3_677 ?
C3 H3A 0.9500 . ?
C4 C5 1.412(5) . ?
C4 K1 3.184(3) 3_677 ?
C4 H4A 0.9500 . ?
C5 C6 1.379(4) . ?
C5 K1 3.215(3) 3_677 ?
C5 H5A 0.9500 . ?
C6 K1 3.232(3) 3_677 ?
C6 H6A 0.9500 . ?
C7 C11 1.445(3) . ?
C7 C8 1.453(3) . ?
C8 C9 1.430(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.420(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.422(4) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.423(4) . ?
C12 C16 1.440(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.419(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.424(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.443(3) . ?
C15 H15A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.519(5) . ?
C19 C21 1.535(5) . ?
C19 C20 1.542(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.524(4) . ?
C25 C26 1.526(5) . ?
C25 C28 1.532(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.510(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.497(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
