#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:32:23 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257384 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/76/1557649.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_1557649
loop_
_publ_author_name
'Latendresse, Trevor P.'
'Vieru, Veacheslav'
'Upadhyay, Apoorva'
'Bhuvanesh, Nattamai S.'
'Chibotaru, Liviu F.'
'Nippe, Michael'
_publ_section_title
;
 Trends in trigonal prismatic Ln-[1]ferrocenophane complexes and discovery
 of a Ho3+ single-molecule magnet
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              3936
_journal_page_last               3951
_journal_paper_doi               10.1039/D0SC01197E
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C38 H40 Fe3 Li2 O2 Yb, C16 H32 Li O4'
_chemical_formula_sum            'C54 H72 Fe3 Li3 O6 Yb'
_chemical_formula_weight         1178.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.170(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4155(6)
_cell_length_b                   63.489(3)
_cell_length_c                   13.7300(7)
_cell_measurement_reflns_used    9211
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.466
_cell_measurement_theta_min      2.400
_cell_volume                     9943.8(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            60904
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        20.000
_diffrn_reflns_theta_max         20.000
_diffrn_reflns_theta_min         2.199
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.771
_exptl_absorpt_correction_T_max  0.2617
_exptl_absorpt_correction_T_min  0.1609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1421 before and 0.0789 after correction. The Ratio of minimum to maximum transmission is 0.6148. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       plate
_exptl_crystal_F_000             4808
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.891
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         8938
_refine_ls_number_restraints     2722
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+342.0445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8128
_reflns_number_total             8938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01197e2.cif
_cod_data_source_block           tl059
_cod_depositor_comments
;Adding full bibliography for 1557647--1557656.cif.

 Adding full bibliography for 1557647--1557656.cif.
;
_cod_original_cell_volume        9943.9(9)
_cod_database_code               1557649
_shelx_shelxl_version_number     2018/3
_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_max   0.885
_shelx_estimated_absorpt_t_min   0.407
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C15) = Uanis(C14) = Uanis(C11)
Uanis(C5B) = Uanis(C1B) = Uanis(C2B)
Uanis(C5) = Uanis(C1) = Uanis(C2)
Uanis(O1) = Uanis(Li1)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Ternary CH refined with riding coordinates:
 C10(H10), C2B(H2B)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C31B(H31C,H31D),
 C32B(H32C,H32D), C33B(H33C,H33D), C34B(H34C,H34D), C35B(H35C,H35D), C36B(H36C,
 H36D), C37B(H37C,H37D), C38B(H38C,H38D), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
  C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,
 H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B),
 C39B(H39C,H39D), C40B(H40C,H40D), C41B(H41C,H41D), C42B(H42C,H42D), C43B(H43C,
 H43D), C44B(H44C,H44D), C45B(H45C,H45D), C46B(H46C,H46D), C47B(H47C,H47D),
 C48B(H48C,H48D), C49B(H49C,H49D), C50B(H50C,H50D), C51B(H51C,H51D), C52B(H52C,
 H52D), C53B(H53C,H53D), C54B(H54C,H54D)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C3B(H3B),
 C4B(H4B), C5B(H5B), C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C12B(H12B),
 C13B(H13B), C14B(H14B), C15B(H15B), C17B(H17B), C18B(H18B), C19B(H19B),
 C20B(H20B), C22B(H22B), C23B(H23B), C24B(H24B), C25B(H25B), C27B(H27B),
 C28B(H28B), C29B(H29B), C30B(H30B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 -0.06945(6) 0.67838(2) 0.23753(5) 0.0146(2) Uani 1 1 d . U . . .
Fe1 Fe -0.0521(2) 0.64455(4) 0.06817(17) 0.0186(6) Uani 1 1 d . U . . .
Fe2 Fe 0.1592(2) 0.69750(4) 0.34816(17) 0.0197(6) Uani 1 1 d . U . . .
Fe3 Fe -0.3252(2) 0.69605(4) 0.29511(17) 0.0186(6) Uani 1 1 d . U . . .
O1 O -0.0949(10) 0.62984(18) 0.4849(8) 0.027(2) Uani 1 1 d . U . . .
O2 O -0.0658(9) 0.73354(17) 0.0220(8) 0.023(2) Uani 1 1 d . U . . .
C1 C -0.0728(14) 0.6767(3) 0.0574(12) 0.0194(19) Uani 1 1 d . U . . .
C2 C 0.0296(15) 0.6694(3) 0.0079(12) 0.0194(19) Uani 1 1 d . U . . .
H2 H 0.107242 0.674259 0.021789 0.023 Uiso 1 1 calc R . . . .
C3 C -0.0006(15) 0.6544(3) -0.0631(13) 0.024(3) Uani 1 1 d . U . . .
H3 H 0.052921 0.647381 -0.103483 0.029 Uiso 1 1 calc R . . . .
C4 C -0.1233(15) 0.6511(3) -0.0655(13) 0.025(3) Uani 1 1 d . U . . .
H4 H -0.167326 0.641696 -0.106272 0.030 Uiso 1 1 calc R . . . .
C5 C -0.1662(15) 0.6648(2) 0.0050(12) 0.0194(19) Uani 1 1 d . U . . .
H5 H -0.247035 0.666217 0.017724 0.023 Uiso 1 1 calc R . . . .
C6 C -0.0516(15) 0.6402(3) 0.2186(12) 0.022(3) Uani 1 1 d . U . . .
C7 C 0.0544(15) 0.6319(2) 0.1754(12) 0.019(3) Uani 1 1 d . U . . .
H7 H 0.131689 0.636037 0.194992 0.023 Uiso 1 1 calc R . . . .
C8 C 0.0288(15) 0.6173(2) 0.1025(12) 0.019(3) Uani 1 1 d . U . . .
H8 H 0.084855 0.610482 0.063971 0.022 Uiso 1 1 calc R . . . .
C9 C -0.0920(15) 0.6141(3) 0.0947(13) 0.024(3) Uani 1 1 d . U . . .
H9 H -0.133689 0.604927 0.051299 0.029 Uiso 1 1 calc R . . . .
C10 C -0.1400(15) 0.6278(3) 0.1660(12) 0.021(3) Uani 1 1 d . U . . .
H10 H -0.225989 0.629331 0.175298 0.026 Uiso 1 1 calc R . . . .
C11 C 0.0879(14) 0.7055(3) 0.2121(12) 0.0175(19) Uani 1 1 d . U . . .
C12 C 0.1024(14) 0.7237(3) 0.2742(12) 0.018(3) Uani 1 1 d . U . . .
H12 H 0.040736 0.732961 0.290641 0.022 Uiso 1 1 calc R . . . .
C13 C 0.2190(14) 0.7260(3) 0.3070(12) 0.021(3) Uani 1 1 d . U . . .
H13 H 0.247816 0.736828 0.349339 0.026 Uiso 1 1 calc R . . . .
C14 C 0.2861(15) 0.7102(2) 0.2686(12) 0.0175(19) Uani 1 1 d . U . . .
H14 H 0.367721 0.708001 0.280075 0.021 Uiso 1 1 calc R . . . .
C15 C 0.2083(13) 0.6979(3) 0.2084(12) 0.0175(19) Uani 1 1 d . U . . .
H15 H 0.231954 0.686278 0.170454 0.021 Uiso 1 1 calc R . . . .
C16 C 0.0487(14) 0.6732(3) 0.3930(12) 0.022(3) Uani 1 1 d . U . . .
C17 C 0.0509(15) 0.6908(3) 0.4585(12) 0.024(3) Uani 1 1 d . U . . .
H17 H -0.016704 0.698536 0.475313 0.029 Uiso 1 1 calc R . . . .
C18 C 0.1678(15) 0.6955(3) 0.4958(13) 0.028(3) Uani 1 1 d . U . . .
H18 H 0.190053 0.706384 0.540070 0.033 Uiso 1 1 calc R . . . .
C19 C 0.2424(16) 0.6807(3) 0.4539(13) 0.030(3) Uani 1 1 d . U . . .
H19 H 0.325092 0.680092 0.463983 0.037 Uiso 1 1 calc R . . . .
C20 C 0.1735(15) 0.6669(3) 0.3940(13) 0.026(3) Uani 1 1 d . U . . .
H20 H 0.203456 0.655297 0.359218 0.032 Uiso 1 1 calc R . . . .
C21 C -0.2011(14) 0.7092(3) 0.2029(11) 0.019(3) Uani 1 1 d . U . . .
C22 C -0.3126(14) 0.7061(3) 0.1549(12) 0.023(3) Uani 1 1 d . U . . .
H22 H -0.325047 0.697728 0.098252 0.027 Uiso 1 1 calc R . . . .
C23 C -0.4034(15) 0.7172(3) 0.2018(13) 0.026(3) Uani 1 1 d . U . . .
H23 H -0.484345 0.717227 0.183104 0.031 Uiso 1 1 calc R . . . .
C24 C -0.3513(14) 0.7278(3) 0.2793(13) 0.022(3) Uani 1 1 d . U . . .
H24 H -0.389513 0.736986 0.322453 0.026 Uiso 1 1 calc R . . . .
C25 C -0.2310(15) 0.7226(3) 0.2834(12) 0.021(3) Uani 1 1 d . U . . .
H25 H -0.176676 0.727236 0.332925 0.025 Uiso 1 1 calc R . . . .
C26 C -0.2384(15) 0.6687(3) 0.3451(12) 0.022(3) Uani 1 1 d . U . . .
C27 C -0.3474(14) 0.6636(3) 0.2928(13) 0.026(3) Uani 1 1 d . U . . .
H27 H -0.354561 0.654671 0.237339 0.031 Uiso 1 1 calc R . . . .
C28 C -0.4425(16) 0.6741(3) 0.3374(13) 0.026(3) Uani 1 1 d . U . . .
H28 H -0.522253 0.673703 0.314993 0.032 Uiso 1 1 calc R . . . .
C29 C -0.3986(15) 0.6850(3) 0.4198(13) 0.027(3) Uani 1 1 d . U . . .
H29 H -0.442875 0.692923 0.464235 0.032 Uiso 1 1 calc R . . . .
C30 C -0.2724(15) 0.6819(3) 0.4240(13) 0.028(3) Uani 1 1 d . U . . .
H30 H -0.220019 0.687775 0.472084 0.034 Uiso 1 1 calc R . . . .
C31 C -0.1959(17) 0.6315(3) 0.5440(14) 0.039(4) Uani 1 1 d . U . . .
H31A H -0.220070 0.617505 0.567518 0.047 Uiso 1 1 calc R . . . .
H31B H -0.262577 0.637991 0.506649 0.047 Uiso 1 1 calc R . . . .
C32 C -0.1563(17) 0.6454(3) 0.6281(14) 0.045(4) Uani 1 1 d . U . . .
H32A H -0.191855 0.640841 0.689200 0.054 Uiso 1 1 calc R . . . .
H32B H -0.178224 0.660303 0.615244 0.054 Uiso 1 1 calc R . . . .
C33 C -0.0219(18) 0.6429(3) 0.6351(14) 0.045(4) Uani 1 1 d . U . . .
H33A H 0.017637 0.656636 0.627033 0.054 Uiso 1 1 calc R . . . .
H33B H 0.003828 0.636749 0.698602 0.054 Uiso 1 1 calc R . . . .
C34 C 0.0043(16) 0.6283(3) 0.5534(13) 0.037(4) Uani 1 1 d . U . . .
H34A H 0.077353 0.632627 0.522123 0.044 Uiso 1 1 calc R . . . .
H34B H 0.013705 0.613719 0.577508 0.044 Uiso 1 1 calc R . . . .
C35 C -0.0277(14) 0.7542(3) 0.0573(13) 0.023(3) Uani 1 1 d . U . . .
H35A H -0.000048 0.762950 0.002977 0.028 Uiso 1 1 calc R . . . .
H35B H 0.036888 0.752809 0.107092 0.028 Uiso 1 1 calc R . . . .
C36 C -0.1327(14) 0.7639(3) 0.1005(13) 0.024(3) Uani 1 1 d . U . . .
H36A H -0.130671 0.779477 0.094950 0.029 Uiso 1 1 calc R . . . .
H36B H -0.138171 0.760017 0.169931 0.029 Uiso 1 1 calc R . . . .
C37 C -0.2337(14) 0.7548(3) 0.0397(12) 0.020(3) Uani 1 1 d . U . . .
H37A H -0.269608 0.765725 -0.003256 0.024 Uiso 1 1 calc R . . . .
H37B H -0.294530 0.749203 0.082305 0.024 Uiso 1 1 calc R . . . .
C38 C -0.1825(14) 0.7371(3) -0.0208(12) 0.023(3) Uani 1 1 d . U . . .
H38A H -0.230844 0.724196 -0.017061 0.027 Uiso 1 1 calc R . . . .
H38B H -0.178403 0.741354 -0.089993 0.027 Uiso 1 1 calc R . . . .
Li1 Li -0.079(2) 0.6483(5) 0.374(2) 0.027(2) Uani 1 1 d . U . . .
Li2 Li -0.059(2) 0.7091(5) 0.106(2) 0.024(4) Uani 1 1 d . U . . .
Yb1B Yb 0.34738(6) 0.56405(2) 0.78257(5) 0.0151(2) Uani 1 1 d . U . . .
Fe1B Fe 0.3793(2) 0.53089(4) 0.60810(17) 0.0179(6) Uani 1 1 d . U . . .
Fe2B Fe 0.5710(2) 0.58846(4) 0.87625(18) 0.0198(6) Uani 1 1 d . U . . .
Fe3B Fe 0.08813(19) 0.57271(4) 0.85295(17) 0.0159(6) Uani 1 1 d . U . . .
O1B O 0.3891(10) 0.51631(19) 1.0336(8) 0.031(3) Uani 1 1 d . U . . .
O2B O 0.3156(10) 0.62127(18) 0.5784(8) 0.028(2) Uani 1 1 d . U . . .
C1B C 0.3195(14) 0.5626(3) 0.6012(12) 0.0189(19) Uani 1 1 d . U . . .
C2B C 0.4175(15) 0.5587(3) 0.5414(11) 0.0189(19) Uani 1 1 d . U . . .
H2B H 0.494573 0.565986 0.551295 0.023 Uiso 1 1 calc R . . . .
C3B C 0.3976(16) 0.5426(3) 0.4705(13) 0.028(3) Uani 1 1 d . U . . .
H3B H 0.450983 0.537694 0.424225 0.033 Uiso 1 1 calc R . . . .
C4B C 0.2818(15) 0.5356(3) 0.4830(12) 0.024(3) Uani 1 1 d . U . . .
H4B H 0.242766 0.525020 0.445274 0.028 Uiso 1 1 calc R . . . .
C5B C 0.2324(15) 0.5470(2) 0.5616(12) 0.0189(19) Uani 1 1 d . U . . .
H5B H 0.155928 0.544933 0.584946 0.023 Uiso 1 1 calc R . . . .
C6B C 0.4071(14) 0.5270(3) 0.7583(12) 0.018(3) Uani 1 1 d . U . . .
C7B C 0.5120(15) 0.5234(3) 0.7048(12) 0.019(3) Uani 1 1 d . U . . .
H7B H 0.582671 0.531034 0.717603 0.023 Uiso 1 1 calc R . . . .
C8B C 0.5008(15) 0.5077(3) 0.6318(12) 0.021(3) Uani 1 1 d . U . . .
H8B H 0.558214 0.503507 0.587450 0.025 Uiso 1 1 calc R . . . .
C9B C 0.3867(15) 0.4997(3) 0.6389(12) 0.021(3) Uani 1 1 d . U . . .
H9B H 0.352126 0.488778 0.600367 0.025 Uiso 1 1 calc R . . . .
C10B C 0.3324(15) 0.5111(2) 0.7143(12) 0.019(3) Uani 1 1 d . U . . .
H10B H 0.254736 0.508415 0.733668 0.023 Uiso 1 1 calc R . . . .
C11B C 0.4770(13) 0.5945(3) 0.7453(12) 0.018(3) Uani 1 1 d . U . . .
C12B C 0.4731(15) 0.6115(3) 0.8118(12) 0.022(3) Uani 1 1 d . U . . .
H12B H 0.401949 0.617100 0.834274 0.026 Uiso 1 1 calc R . . . .
C13B C 0.5857(14) 0.6194(3) 0.8422(13) 0.023(3) Uani 1 1 d . U . . .
H13B H 0.602777 0.630365 0.887663 0.027 Uiso 1 1 calc R . . . .
C14B C 0.6661(15) 0.6074(3) 0.7899(13) 0.025(3) Uani 1 1 d . U . . .
H14B H 0.748807 0.609172 0.792700 0.030 Uiso 1 1 calc R . . . .
C15B C 0.6039(14) 0.5921(3) 0.7323(12) 0.019(3) Uani 1 1 d . U . . .
H15B H 0.638720 0.581925 0.691719 0.023 Uiso 1 1 calc R . . . .
C16B C 0.4886(15) 0.5624(3) 0.9276(12) 0.025(3) Uani 1 1 d . U . . .
C17B C 0.4889(15) 0.5786(3) 0.9975(13) 0.027(3) Uani 1 1 d . U . . .
H17B H 0.420359 0.584287 1.024472 0.032 Uiso 1 1 calc R . . . .
C18B C 0.6041(15) 0.5852(3) 1.0222(13) 0.030(3) Uani 1 1 d . U . . .
H18B H 0.625269 0.596368 1.065666 0.036 Uiso 1 1 calc R . . . .
C19B C 0.6813(16) 0.5727(3) 0.9719(13) 0.028(3) Uani 1 1 d . U . . .
H19B H 0.764479 0.573389 0.974822 0.033 Uiso 1 1 calc R . . . .
C20B C 0.6098(14) 0.5584(3) 0.9149(12) 0.024(3) Uani 1 1 d . U . . .
H20B H 0.639382 0.547757 0.873921 0.029 Uiso 1 1 calc R . . . .
C21B C 0.1874(14) 0.5913(3) 0.7605(12) 0.019(3) Uani 1 1 d . U . . .
C22B C 0.0819(14) 0.5843(3) 0.7140(13) 0.023(3) Uani 1 1 d . U . . .
H22B H 0.080436 0.576371 0.655220 0.028 Uiso 1 1 calc R . . . .
C23B C -0.0216(15) 0.5899(3) 0.7617(12) 0.021(3) Uani 1 1 d . U . . .
H23B H -0.100145 0.586416 0.743156 0.025 Uiso 1 1 calc R . . . .
C24B C 0.0178(14) 0.6019(3) 0.8422(13) 0.021(3) Uani 1 1 d . U . . .
H24B H -0.030415 0.608096 0.889186 0.026 Uiso 1 1 calc R . . . .
C25B C 0.1430(14) 0.6031(3) 0.8418(12) 0.021(3) Uani 1 1 d . U . . .
H25B H 0.190461 0.610673 0.888176 0.025 Uiso 1 1 calc R . . . .
C26B C 0.2033(14) 0.5486(2) 0.8945(12) 0.018(3) Uani 1 1 d . U . . .
C27B C 0.0959(14) 0.5408(3) 0.8488(13) 0.019(3) Uani 1 1 d . U . . .
H27B H 0.091900 0.532245 0.791972 0.023 Uiso 1 1 calc R . . . .
C28B C -0.0033(15) 0.5477(3) 0.9002(12) 0.021(3) Uani 1 1 d . U . . .
H28B H -0.082906 0.544724 0.882529 0.026 Uiso 1 1 calc R . . . .
C29B C 0.0364(14) 0.5595(3) 0.9815(12) 0.021(3) Uani 1 1 d . U . . .
H29B H -0.010736 0.565544 1.029685 0.026 Uiso 1 1 calc R . . . .
C30B C 0.1610(14) 0.5606(3) 0.9779(12) 0.019(3) Uani 1 1 d . U . . .
H30B H 0.210085 0.568118 1.023211 0.022 Uiso 1 1 calc R . . . .
C31B C 0.2912(17) 0.5107(3) 1.0916(13) 0.037(4) Uani 1 1 d . U . . .
H31C H 0.293254 0.495499 1.107948 0.044 Uiso 1 1 calc R . . . .
H31D H 0.216069 0.513859 1.056235 0.044 Uiso 1 1 calc R . . . .
C32B C 0.3045(17) 0.5237(3) 1.1815(14) 0.040(4) Uani 1 1 d . U . . .
H32C H 0.297634 0.514864 1.240335 0.048 Uiso 1 1 calc R . . . .
H32D H 0.243626 0.534824 1.181981 0.048 Uiso 1 1 calc R . . . .
C33B C 0.4285(17) 0.5336(3) 1.1784(14) 0.041(4) Uani 1 1 d . U . . .
H33C H 0.424157 0.548757 1.161143 0.049 Uiso 1 1 calc R . . . .
H33D H 0.471938 0.532049 1.241792 0.049 Uiso 1 1 calc R . . . .
C34B C 0.4845(17) 0.5211(3) 1.1004(13) 0.035(4) Uani 1 1 d . U . . .
H34C H 0.545239 0.529512 1.068357 0.043 Uiso 1 1 calc R . . . .
H34D H 0.520766 0.508113 1.127424 0.043 Uiso 1 1 calc R . . . .
C35B C 0.2991(16) 0.6400(3) 0.6352(14) 0.032(3) Uani 1 1 d . U . . .
H35C H 0.271529 0.636159 0.700337 0.038 Uiso 1 1 calc R . . . .
H35D H 0.238865 0.649057 0.602595 0.038 Uiso 1 1 calc R . . . .
C36B C 0.4121(15) 0.6518(3) 0.6459(15) 0.037(4) Uani 1 1 d . U . . .
H36C H 0.443083 0.651520 0.714265 0.044 Uiso 1 1 calc R . . . .
H36D H 0.402698 0.666579 0.624503 0.044 Uiso 1 1 calc R . . . .
C37B C 0.4916(16) 0.6397(3) 0.5795(14) 0.038(4) Uani 1 1 d . U . . .
H37C H 0.546544 0.630597 0.617901 0.046 Uiso 1 1 calc R . . . .
H37D H 0.537440 0.649484 0.539676 0.046 Uiso 1 1 calc R . . . .
C38B C 0.4088(16) 0.6265(3) 0.5150(14) 0.037(4) Uani 1 1 d . U . . .
H38C H 0.378906 0.634621 0.457819 0.045 Uiso 1 1 calc R . . . .
H38D H 0.448240 0.613600 0.492026 0.045 Uiso 1 1 calc R . . . .
Li1B Li 0.378(3) 0.5329(5) 0.917(2) 0.031(5) Uani 1 1 d . U . . .
Li2B Li 0.315(2) 0.5953(5) 0.651(2) 0.025(4) Uani 1 1 d . U . . .
O3 O 0.3641(10) 0.72685(18) -0.0138(9) 0.030(2) Uani 1 1 d . U . . .
O4 O 0.2111(10) 0.70019(19) -0.1577(9) 0.032(3) Uani 1 1 d . U . . .
O5 O 0.4882(10) 0.69747(19) -0.1655(9) 0.034(3) Uani 1 1 d . U . . .
O6 O 0.3715(9) 0.67390(17) -0.0019(8) 0.026(2) Uani 1 1 d . U . . .
C39 C 0.4557(15) 0.7413(3) -0.0345(14) 0.029(3) Uani 1 1 d . U . . .
H39A H 0.453348 0.744836 -0.104835 0.035 Uiso 1 1 calc R . . . .
H39B H 0.533028 0.735077 -0.017009 0.035 Uiso 1 1 calc R . . . .
C40 C 0.4365(16) 0.7609(3) 0.0250(13) 0.029(3) Uani 1 1 d . U . . .
H40A H 0.403064 0.772400 -0.015941 0.035 Uiso 1 1 calc R . . . .
H40B H 0.510718 0.765773 0.057151 0.035 Uiso 1 1 calc R . . . .
C41 C 0.3496(15) 0.7536(3) 0.1001(13) 0.029(3) Uani 1 1 d . U . . .
H41A H 0.390606 0.747411 0.158151 0.035 Uiso 1 1 calc R . . . .
H41B H 0.299299 0.765349 0.120838 0.035 Uiso 1 1 calc R . . . .
C42 C 0.2815(15) 0.7377(3) 0.0457(14) 0.029(3) Uani 1 1 d . U . . .
H42A H 0.244574 0.727769 0.090798 0.035 Uiso 1 1 calc R . . . .
H42B H 0.219275 0.744457 0.004334 0.035 Uiso 1 1 calc R . . . .
C43 C 0.1148(15) 0.7134(3) -0.1248(14) 0.035(3) Uani 1 1 d . U . . .
H43A H 0.132777 0.728497 -0.135076 0.041 Uiso 1 1 calc R . . . .
H43B H 0.102729 0.711110 -0.054610 0.041 Uiso 1 1 calc R . . . .
C44 C 0.0078(16) 0.7072(3) -0.1839(14) 0.037(4) Uani 1 1 d . U . . .
H44A H -0.038073 0.696432 -0.149692 0.045 Uiso 1 1 calc R . . . .
H44B H -0.042873 0.719520 -0.198705 0.045 Uiso 1 1 calc R . . . .
C45 C 0.0569(16) 0.6984(3) -0.2740(14) 0.039(4) Uani 1 1 d . U . . .
H45A H 0.072538 0.709790 -0.321256 0.047 Uiso 1 1 calc R . . . .
H45B H 0.002452 0.688111 -0.305176 0.047 Uiso 1 1 calc R . . . .
C46 C 0.1700(16) 0.6879(3) -0.2389(13) 0.034(3) Uani 1 1 d . U . . .
H46A H 0.155303 0.673172 -0.218957 0.041 Uiso 1 1 calc R . . . .
H46B H 0.227813 0.687883 -0.290832 0.041 Uiso 1 1 calc R . . . .
C47 C 0.3363(16) 0.6539(3) -0.0442(13) 0.029(3) Uani 1 1 d . U . . .
H47A H 0.386414 0.650244 -0.099029 0.035 Uiso 1 1 calc R . . . .
H47B H 0.253676 0.654456 -0.068721 0.035 Uiso 1 1 calc R . . . .
C48 C 0.3504(17) 0.6382(3) 0.0346(13) 0.035(4) Uani 1 1 d . U . . .
H48A H 0.404836 0.626999 0.015037 0.042 Uiso 1 1 calc R . . . .
H48B H 0.273748 0.631693 0.047246 0.042 Uiso 1 1 calc R . . . .
C49 C 0.3977(17) 0.6488(3) 0.1247(13) 0.035(4) Uani 1 1 d . U . . .
H49A H 0.460584 0.640329 0.157253 0.042 Uiso 1 1 calc R . . . .
H49B H 0.335151 0.651464 0.171145 0.042 Uiso 1 1 calc R . . . .
C50 C 0.4453(16) 0.6692(3) 0.0842(13) 0.030(3) Uani 1 1 d . U . . .
H50A H 0.440557 0.680712 0.132727 0.035 Uiso 1 1 calc R . . . .
H50B H 0.528037 0.667529 0.066590 0.035 Uiso 1 1 calc R . . . .
C51 C 0.5941(15) 0.6864(3) -0.1381(14) 0.039(4) Uani 1 1 d . U . . .
H51A H 0.577529 0.671312 -0.126734 0.047 Uiso 1 1 calc R . . . .
H51B H 0.630380 0.692457 -0.077739 0.047 Uiso 1 1 calc R . . . .
C52 C 0.6739(17) 0.6889(4) -0.2213(16) 0.053(4) Uani 1 1 d . U . . .
H52A H 0.753753 0.692717 -0.196710 0.064 Uiso 1 1 calc R . . . .
H52B H 0.678384 0.675601 -0.258320 0.064 Uiso 1 1 calc R . . . .
C53 C 0.6282(18) 0.7048(4) -0.2808(17) 0.059(4) Uani 1 1 d . U . . .
H53A H 0.632907 0.700738 -0.350147 0.071 Uiso 1 1 calc R . . . .
H53B H 0.673605 0.717967 -0.270174 0.071 Uiso 1 1 calc R . . . .
C54 C 0.5033(16) 0.7082(3) -0.2560(14) 0.043(4) Uani 1 1 d . U . . .
H54A H 0.486696 0.723433 -0.249033 0.052 Uiso 1 1 calc R . . . .
H54B H 0.449845 0.702362 -0.307640 0.052 Uiso 1 1 calc R . . . .
Li3 Li 0.358(3) 0.6995(5) -0.079(2) 0.030(3) Uani 1 1 d . U . . .
O3B O 0.0228(11) 0.5688(2) 0.3422(9) 0.041(3) Uani 1 1 d . U . . .
O4B O -0.2529(12) 0.5736(2) 0.3354(12) 0.056(3) Uani 1 1 d . U . . .
O5B O -0.1274(10) 0.53364(19) 0.2564(9) 0.036(3) Uani 1 1 d . U . . .
O6B O -0.1428(12) 0.5435(2) 0.4821(10) 0.047(3) Uani 1 1 d . U . . .
C39B C 0.0683(19) 0.5837(3) 0.4134(16) 0.052(4) Uani 1 1 d . U . . .
H39C H 0.087487 0.576627 0.476140 0.063 Uiso 1 1 calc R . . . .
H39D H 0.010086 0.594945 0.424490 0.063 Uiso 1 1 calc R . . . .
C40B C 0.179(2) 0.5930(4) 0.3705(16) 0.059(4) Uani 1 1 d . U . . .
H40C H 0.168261 0.608159 0.354924 0.071 Uiso 1 1 calc R . . . .
H40D H 0.247414 0.591531 0.416783 0.071 Uiso 1 1 calc R . . . .
C41B C 0.1969(19) 0.5807(4) 0.2808(16) 0.054(4) Uani 1 1 d . U . . .
H41C H 0.252569 0.568967 0.293723 0.064 Uiso 1 1 calc R . . . .
H41D H 0.227311 0.589713 0.228718 0.064 Uiso 1 1 calc R . . . .
C42B C 0.0782(17) 0.5725(3) 0.2527(15) 0.045(4) Uani 1 1 d . U . . .
H42C H 0.033557 0.582959 0.212842 0.054 Uiso 1 1 calc R . . . .
H42D H 0.084031 0.559280 0.214908 0.054 Uiso 1 1 calc R . . . .
C43B C -0.254(2) 0.5947(4) 0.331(2) 0.071(4) Uani 1 1 d . U . . .
H43C H -0.205946 0.599398 0.276547 0.085 Uiso 1 1 calc R . . . .
H43D H -0.219806 0.600560 0.392076 0.085 Uiso 1 1 calc R . . . .
C44B C -0.376(2) 0.6028(4) 0.315(2) 0.073(5) Uani 1 1 d . U . . .
H44C H -0.397413 0.612097 0.369707 0.087 Uiso 1 1 calc R . . . .
H44D H -0.383375 0.610983 0.253645 0.087 Uiso 1 1 calc R . . . .
C45B C -0.450(2) 0.5846(4) 0.310(2) 0.074(5) Uani 1 1 d . U . . .
H45C H -0.502997 0.584252 0.365976 0.089 Uiso 1 1 calc R . . . .
H45D H -0.498488 0.584398 0.248762 0.089 Uiso 1 1 calc R . . . .
C46B C -0.371(2) 0.5678(4) 0.314(2) 0.076(4) Uani 1 1 d . U . . .
H46C H -0.375672 0.560294 0.251100 0.091 Uiso 1 1 calc R . . . .
H46D H -0.395976 0.557743 0.364971 0.091 Uiso 1 1 calc R . . . .
C47B C -0.1966(17) 0.5350(3) 0.1651(14) 0.039(4) Uani 1 1 d . U . . .
H47C H -0.187336 0.549010 0.134658 0.047 Uiso 1 1 calc R . . . .
H47D H -0.280691 0.532637 0.176391 0.047 Uiso 1 1 calc R . . . .
C48B C -0.1492(17) 0.5179(3) 0.1005(14) 0.042(4) Uani 1 1 d . U . . .
H48C H -0.194104 0.504621 0.106980 0.051 Uiso 1 1 calc R . . . .
H48D H -0.152067 0.522245 0.031284 0.051 Uiso 1 1 calc R . . . .
C49B C -0.0258(17) 0.5152(3) 0.1381(14) 0.044(4) Uani 1 1 d . U . . .
H49C H 0.004438 0.501029 0.123273 0.053 Uiso 1 1 calc R . . . .
H49D H 0.026243 0.525965 0.110242 0.053 Uiso 1 1 calc R . . . .
C50B C -0.0361(17) 0.5183(3) 0.2445(14) 0.038(4) Uani 1 1 d . U . . .
H50C H -0.056771 0.504835 0.276111 0.046 Uiso 1 1 calc R . . . .
H50D H 0.038910 0.523408 0.274217 0.046 Uiso 1 1 calc R . . . .
C51B C -0.1098(18) 0.5230(3) 0.5151(15) 0.041(4) Uani 1 1 d . U . . .
H51C H -0.023438 0.521614 0.520299 0.050 Uiso 1 1 calc R . . . .
H51D H -0.141954 0.512082 0.470332 0.050 Uiso 1 1 calc R . . . .
C52B C -0.1622(19) 0.5213(3) 0.6137(15) 0.045(4) Uani 1 1 d . U . . .
H52C H -0.243076 0.515724 0.608055 0.054 Uiso 1 1 calc R . . . .
H52D H -0.114296 0.512046 0.657240 0.054 Uiso 1 1 calc R . . . .
C53B C -0.1616(19) 0.5431(3) 0.6505(15) 0.046(4) Uani 1 1 d . U . . .
H53C H -0.083847 0.546909 0.679599 0.056 Uiso 1 1 calc R . . . .
H53D H -0.221752 0.545086 0.699775 0.056 Uiso 1 1 calc R . . . .
C54B C -0.190(2) 0.5557(3) 0.5614(15) 0.055(4) Uani 1 1 d . U . . .
H54C H -0.275268 0.557643 0.551812 0.066 Uiso 1 1 calc R . . . .
H54D H -0.151842 0.569762 0.565886 0.066 Uiso 1 1 calc R . . . .
Li3B Li -0.127(3) 0.5549(5) 0.354(3) 0.044(3) Uani 1 1 d . 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
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
Fe1 Yb1 Fe2 122.02(7) . . ?
Fe1 Yb1 Fe3 119.50(6) . . ?
Fe2 Yb1 Fe3 118.42(6) . . ?
C1 Yb1 Fe1 40.4(4) . . ?
C1 Yb1 Fe2 118.1(4) . . ?
C1 Yb1 Fe3 106.1(4) . . ?
C1 Yb1 C11 82.8(5) . . ?
C1 Yb1 C16 146.5(6) . . ?
C1 Yb1 C21 81.8(5) . . ?
C1 Yb1 C26 125.8(6) . . ?
C1 Yb1 Li1 132.1(8) . . ?
C1 Yb1 Li2 49.7(7) . . ?
C6 Yb1 Fe1 41.0(4) . . ?
C6 Yb1 Fe2 110.8(4) . . ?
C6 Yb1 Fe3 116.5(4) . . ?
C6 Yb1 C1 81.4(5) . . ?
C6 Yb1 C11 126.7(5) . . ?
C6 Yb1 C16 85.1(6) . . ?
C6 Yb1 C21 143.8(6) . . ?
C6 Yb1 C26 83.7(6) . . ?
C6 Yb1 Li1 51.4(8) . . ?
C6 Yb1 Li2 130.3(7) . . ?
C11 Yb1 Fe1 107.2(4) . . ?
C11 Yb1 Fe2 40.2(4) . . ?
C11 Yb1 Fe3 116.7(4) . . ?
C11 Yb1 C26 143.5(6) . . ?
C11 Yb1 Li1 129.1(7) . . ?
C11 Yb1 Li2 49.8(7) . . ?
C16 Yb1 Fe1 119.2(4) . . ?
C16 Yb1 Fe2 40.9(4) . . ?
C16 Yb1 Fe3 107.3(4) . . ?
C16 Yb1 C11 81.1(5) . . ?
C16 Yb1 C26 82.5(5) . . ?
C16 Yb1 Li1 49.0(7) . . ?
C16 Yb1 Li2 129.6(7) . . ?
C21 Yb1 Fe1 116.3(4) . . ?
C21 Yb1 Fe2 105.4(4) . . ?
C21 Yb1 Fe3 40.4(4) . . ?
C21 Yb1 C11 82.3(5) . . ?
C21 Yb1 C16 124.4(5) . . ?
C21 Yb1 C26 80.6(5) . . ?
C21 Yb1 Li1 130.5(7) . . ?
C21 Yb1 Li2 48.8(7) . . ?
C26 Yb1 Fe1 109.3(4) . . ?
C26 Yb1 Fe2 115.9(4) . . ?
C26 Yb1 Fe3 40.2(4) . . ?
C26 Yb1 Li1 51.0(7) . . ?
C26 Yb1 Li2 128.7(7) . . ?
Li1 Yb1 Fe1 92.1(7) . . ?
Li1 Yb1 Fe2 89.5(6) . . ?
Li1 Yb1 Fe3 90.8(6) . . ?
Li2 Yb1 Fe1 89.6(6) . . ?
Li2 Yb1 Fe2 89.2(6) . . ?
Li2 Yb1 Fe3 88.7(6) . . ?
Li2 Yb1 Li1 178.2(9) . . ?
C1 Fe1 Yb1 51.1(5) . . ?
C1 Fe1 C6 101.4(7) . . ?
C2 Fe1 Yb1 79.3(5) . . ?
C2 Fe1 C1 41.6(6) . . ?
C2 Fe1 C6 121.6(7) . . ?
C2 Fe1 C7 109.3(7) . . ?
C3 Fe1 Yb1 118.3(5) . . ?
C3 Fe1 C1 70.5(7) . . ?
C3 Fe1 C2 40.5(7) . . ?
C3 Fe1 C4 41.0(7) . . ?
C3 Fe1 C6 159.6(7) . . ?
C3 Fe1 C7 125.6(7) . . ?
C3 Fe1 C9 122.1(7) . . ?
C4 Fe1 Yb1 119.4(5) . . ?
C4 Fe1 C1 71.9(7) . . ?
C4 Fe1 C2 69.1(7) . . ?
C4 Fe1 C6 155.9(7) . . ?
C4 Fe1 C7 160.9(7) . . ?
C5 Fe1 Yb1 79.9(5) . . ?
C5 Fe1 C1 42.5(6) . . ?
C5 Fe1 C2 68.0(7) . . ?
C5 Fe1 C3 67.8(7) . . ?
C5 Fe1 C4 40.8(7) . . ?
C5 Fe1 C6 119.4(7) . . ?
C5 Fe1 C7 157.7(7) . . ?
C5 Fe1 C8 160.0(7) . . ?
C5 Fe1 C9 123.0(7) . . ?
C5 Fe1 C10 107.2(7) . . ?
C6 Fe1 Yb1 50.3(5) . . ?
C7 Fe1 Yb1 77.9(5) . . ?
C7 Fe1 C1 120.4(7) . . ?
C7 Fe1 C6 41.6(7) . . ?
C8 Fe1 Yb1 116.8(5) . . ?
C8 Fe1 C1 157.1(7) . . ?
C8 Fe1 C2 123.5(7) . . ?
C8 Fe1 C3 109.2(7) . . ?
C8 Fe1 C4 123.8(7) . . ?
C8 Fe1 C6 70.7(7) . . ?
C8 Fe1 C7 40.1(6) . . ?
C8 Fe1 C9 40.5(7) . . ?
C8 Fe1 C10 67.9(7) . . ?
C9 Fe1 Yb1 119.6(5) . . ?
C9 Fe1 C1 159.1(7) . . ?
C9 Fe1 C2 158.3(7) . . ?
C9 Fe1 C4 106.0(7) . . ?
C9 Fe1 C6 71.8(7) . . ?
C9 Fe1 C7 68.0(7) . . ?
C10 Fe1 Yb1 79.8(5) . . ?
C10 Fe1 C1 120.9(7) . . ?
C10 Fe1 C2 159.1(7) . . ?
C10 Fe1 C3 158.5(7) . . ?
C10 Fe1 C4 121.5(7) . . ?
C10 Fe1 C6 41.5(7) . . ?
C10 Fe1 C7 66.9(7) . . ?
C10 Fe1 C9 41.6(7) . . ?
C11 Fe2 Yb1 51.7(4) . . ?
C11 Fe2 C16 102.9(6) . . ?
C12 Fe2 Yb1 80.6(5) . . ?
C12 Fe2 C11 41.1(6) . . ?
C12 Fe2 C16 124.2(6) . . ?
C12 Fe2 C20 161.2(7) . . ?
C13 Fe2 Yb1 118.9(5) . . ?
C13 Fe2 C11 69.8(7) . . ?
C13 Fe2 C12 40.2(6) . . ?
C13 Fe2 C16 162.3(7) . . ?
C13 Fe2 C17 128.0(7) . . ?
C13 Fe2 C18 109.4(7) . . ?
C13 Fe2 C20 155.7(7) . . ?
C14 Fe2 Yb1 118.9(5) . . ?
C14 Fe2 C11 71.3(6) . . ?
C14 Fe2 C12 68.0(7) . . ?
C14 Fe2 C13 39.9(6) . . ?
C14 Fe2 C15 41.3(6) . . ?
C14 Fe2 C16 154.8(7) . . ?
C14 Fe2 C17 162.8(7) . . ?
C14 Fe2 C18 123.9(7) . . ?
C14 Fe2 C20 119.8(7) . . ?
C15 Fe2 Yb1 78.8(4) . . ?
C15 Fe2 C11 41.7(6) . . ?
C15 Fe2 C12 67.1(7) . . ?
C15 Fe2 C13 67.3(7) . . ?
C15 Fe2 C16 118.7(7) . . ?
C15 Fe2 C17 155.3(7) . . ?
C15 Fe2 C18 160.9(7) . . ?
C15 Fe2 C20 106.5(7) . . ?
C16 Fe2 Yb1 51.2(4) . . ?
C17 Fe2 Yb1 76.6(5) . . ?
C17 Fe2 C11 119.5(7) . . ?
C17 Fe2 C12 110.4(7) . . ?
C17 Fe2 C16 40.6(7) . . ?
C17 Fe2 C20 67.5(7) . . ?
C18 Fe2 Yb1 117.2(5) . . ?
C18 Fe2 C11 156.7(7) . . ?
C18 Fe2 C12 123.4(7) . . ?
C18 Fe2 C16 70.6(7) . . ?
C18 Fe2 C17 41.5(7) . . ?
C18 Fe2 C20 68.4(7) . . ?
C19 Fe2 Yb1 119.7(5) . . ?
C19 Fe2 C11 160.0(7) . . ?
C19 Fe2 C12 157.4(7) . . ?
C19 Fe2 C13 121.4(7) . . ?
C19 Fe2 C14 105.9(7) . . ?
C19 Fe2 C15 123.6(7) . . ?
C19 Fe2 C16 70.8(7) . . ?
C19 Fe2 C17 68.6(7) . . ?
C19 Fe2 C18 40.6(7) . . ?
C19 Fe2 C20 41.0(7) . . ?
C20 Fe2 Yb1 80.8(5) . . ?
C20 Fe2 C11 122.2(7) . . ?
C20 Fe2 C16 41.7(7) . . ?
C21 Fe3 Yb1 50.3(5) . . ?
C22 Fe3 Yb1 77.5(5) . . ?
C22 Fe3 C21 40.2(6) . . ?
C22 Fe3 C24 66.8(7) . . ?
C22 Fe3 C26 121.3(7) . . ?
C22 Fe3 C27 108.1(7) . . ?
C22 Fe3 C29 159.7(7) . . ?
C22 Fe3 C30 157.2(7) . . ?
C23 Fe3 Yb1 116.8(5) . . ?
C23 Fe3 C21 69.5(7) . . ?
C23 Fe3 C22 40.9(7) . . ?
C23 Fe3 C24 39.3(7) . . ?
C23 Fe3 C26 159.9(7) . . ?
C23 Fe3 C27 126.4(7) . . ?
C23 Fe3 C29 124.4(7) . . ?
C23 Fe3 C30 159.5(7) . . ?
C24 Fe3 Yb1 116.3(5) . . ?
C24 Fe3 C21 69.2(7) . . ?
C24 Fe3 C26 155.9(7) . . ?
C24 Fe3 C27 163.3(7) . . ?
C24 Fe3 C29 111.2(7) . . ?
C24 Fe3 C30 123.9(7) . . ?
C25 Fe3 Yb1 77.4(5) . . ?
C25 Fe3 C21 41.0(7) . . ?
C25 Fe3 C22 66.7(7) . . ?
C25 Fe3 C23 67.7(7) . . ?
C25 Fe3 C24 40.7(7) . . ?
C25 Fe3 C26 118.2(7) . . ?
C25 Fe3 C27 153.7(7) . . ?
C25 Fe3 C28 163.4(7) . . ?
C25 Fe3 C29 126.0(7) . . ?
C25 Fe3 C30 107.2(7) . . ?
C26 Fe3 Yb1 51.5(5) . . ?
C26 Fe3 C21 101.8(6) . . ?
C27 Fe3 Yb1 76.4(5) . . ?
C27 Fe3 C21 118.0(7) . . ?
C27 Fe3 C26 40.6(6) . . ?
C28 Fe3 Yb1 116.1(5) . . ?
C28 Fe3 C21 155.3(7) . . ?
C28 Fe3 C22 123.8(7) . . ?
C28 Fe3 C23 110.7(7) . . ?
C28 Fe3 C24 127.6(7) . . ?
C28 Fe3 C26 69.4(7) . . ?
C28 Fe3 C27 40.8(7) . . ?
C28 Fe3 C29 40.1(7) . . ?
C28 Fe3 C30 68.2(7) . . ?
C29 Fe3 Yb1 118.9(5) . . ?
C29 Fe3 C21 159.9(7) . . ?
C29 Fe3 C26 69.5(7) . . ?
C29 Fe3 C27 67.8(7) . . ?
C30 Fe3 Yb1 79.8(5) . . ?
C30 Fe3 C21 120.6(7) . . ?
C30 Fe3 C26 40.4(7) . . ?
C30 Fe3 C27 67.1(7) . . ?
C30 Fe3 C29 41.4(7) . . ?
C31 O1 C34 105.2(13) . . ?
C31 O1 Li1 119.9(14) . . ?
C34 O1 Li1 117.2(13) . . ?
C35 O2 Li2 121.2(13) . . ?
C38 O2 C35 104.6(12) . . ?
C38 O2 Li2 112.6(13) . . ?
Fe1 C1 Yb1 88.5(6) . . ?
Fe1 C1 Li2 155.8(11) . . ?
C2 C1 Yb1 120.0(11) . . ?
C2 C1 Fe1 68.0(9) . . ?
C2 C1 C5 100.8(14) . . ?
C2 C1 Li2 113.3(13) . . ?
C5 C1 Yb1 119.6(11) . . ?
C5 C1 Fe1 66.7(9) . . ?
C5 C1 Li2 133.1(14) . . ?
Li2 C1 Yb1 69.7(9) . . ?
Fe1 C2 H2 127.5 . . ?
C1 C2 Fe1 70.5(9) . . ?
C1 C2 H2 124.4 . . ?
C3 C2 Fe1 69.3(10) . . ?
C3 C2 C1 111.3(15) . . ?
C3 C2 H2 124.4 . . ?
Fe1 C3 H3 126.4 . . ?
C2 C3 Fe1 70.2(10) . . ?
C2 C3 H3 125.3 . . ?
C2 C3 C4 109.5(16) . . ?
C4 C3 Fe1 69.8(10) . . ?
C4 C3 H3 125.3 . . ?
Fe1 C4 H4 126.1 . . ?
C3 C4 Fe1 69.2(10) . . ?
C3 C4 H4 127.3 . . ?
C5 C4 Fe1 68.9(10) . . ?
C5 C4 C3 105.4(15) . . ?
C5 C4 H4 127.3 . . ?
Fe1 C5 H5 127.0 . . ?
C1 C5 Fe1 70.9(9) . . ?
C1 C5 H5 123.5 . . ?
C4 C5 Fe1 70.3(10) . . ?
C4 C5 C1 113.0(15) . . ?
C4 C5 H5 123.5 . . ?
Fe1 C6 Yb1 88.7(6) . . ?
Fe1 C6 Li1 157.5(12) . . ?
C7 C6 Yb1 118.2(11) . . ?
C7 C6 Fe1 67.5(9) . . ?
C7 C6 Li1 128.2(14) . . ?
C10 C6 Yb1 122.2(11) . . ?
C10 C6 Fe1 66.6(9) . . ?
C10 C6 C7 99.9(14) . . ?
C10 C6 Li1 118.7(14) . . ?
Li1 C6 Yb1 69.8(9) . . ?
Fe1 C7 H7 128.2 . . ?
C6 C7 Fe1 70.8(9) . . ?
C6 C7 H7 123.9 . . ?
C8 C7 Fe1 68.8(9) . . ?
C8 C7 C6 112.2(15) . . ?
C8 C7 H7 123.9 . . ?
Fe1 C8 H8 125.1 . . ?
C7 C8 Fe1 71.1(10) . . ?
C7 C8 H8 125.3 . . ?
C7 C8 C9 109.4(16) . . ?
C9 C8 Fe1 70.1(10) . . ?
C9 C8 H8 125.3 . . ?
Fe1 C9 H9 125.9 . . ?
C8 C9 Fe1 69.4(10) . . ?
C8 C9 H9 127.4 . . ?
C8 C9 C10 105.3(15) . . ?
C10 C9 Fe1 68.9(9) . . ?
C10 C9 H9 127.4 . . ?
Fe1 C10 H10 123.4 . . ?
C6 C10 Fe1 71.9(9) . . ?
C6 C10 H10 123.4 . . ?
C9 C10 Fe1 69.5(10) . . ?
C9 C10 C6 113.1(15) . . ?
C9 C10 H10 123.4 . . ?
Fe2 C11 Yb1 88.1(6) . . ?
Fe2 C11 Li2 152.9(11) . . ?
C12 C11 Yb1 122.2(11) . . ?
C12 C11 Fe2 68.4(9) . . ?
C12 C11 C15 101.3(13) . . ?
C12 C11 Li2 112.1(14) . . ?
C15 C11 Yb1 117.3(11) . . ?
C15 C11 Fe2 67.2(9) . . ?
C15 C11 Li2 135.1(14) . . ?
Li2 C11 Yb1 68.5(9) . . ?
Fe2 C12 H12 127.6 . . ?
C11 C12 Fe2 70.5(9) . . ?
C11 C12 H12 124.4 . . ?
C13 C12 Fe2 69.2(10) . . ?
C13 C12 C11 111.1(15) . . ?
C13 C12 H12 124.4 . . ?
Fe2 C13 H13 126.0 . . ?
C12 C13 Fe2 70.7(10) . . ?
C12 C13 H13 125.1 . . ?
C14 C13 Fe2 69.8(10) . . ?
C14 C13 C12 109.7(16) . . ?
C14 C13 H13 125.1 . . ?
Fe2 C14 H14 124.8 . . ?
C13 C14 Fe2 70.4(10) . . ?
C13 C14 H14 126.9 . . ?
C13 C14 C15 106.1(15) . . ?
C15 C14 Fe2 69.5(9) . . ?
C15 C14 H14 126.9 . . ?
Fe2 C15 H15 127.2 . . ?
C11 C15 Fe2 71.0(9) . . ?
C11 C15 H15 124.2 . . ?
C14 C15 Fe2 69.2(9) . . ?
C14 C15 C11 111.6(15) . . ?
C14 C15 H15 124.2 . . ?
Fe2 C16 Yb1 87.9(6) . . ?
Fe2 C16 Li1 156.1(12) . . ?
C17 C16 Yb1 115.2(11) . . ?
C17 C16 Fe2 67.2(10) . . ?
C17 C16 C20 102.0(14) . . ?
C17 C16 Li1 129.8(15) . . ?
C20 C16 Yb1 122.1(12) . . ?
C20 C16 Fe2 67.1(9) . . ?
C20 C16 Li1 116.9(14) . . ?
Li1 C16 Yb1 69.9(9) . . ?
Fe2 C17 H17 126.5 . . ?
C16 C17 Fe2 72.2(10) . . ?
C16 C17 H17 124.0 . . ?
C16 C17 C18 112.1(16) . . ?
C18 C17 Fe2 69.0(10) . . ?
C18 C17 H17 124.0 . . ?
Fe2 C18 H18 126.5 . . ?
C17 C18 Fe2 69.5(10) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 Fe2 68.9(10) . . ?
C19 C18 C17 106.6(16) . . ?
C19 C18 H18 126.7 . . ?
Fe2 C19 H19 124.6 . . ?
C18 C19 Fe2 70.5(10) . . ?
C18 C19 H19 125.7 . . ?
C18 C19 C20 108.5(16) . . ?
C20 C19 Fe2 70.8(10) . . ?
C20 C19 H19 125.7 . . ?
Fe2 C20 H20 127.6 . . ?
C16 C20 Fe2 71.2(10) . . ?
C16 C20 H20 124.7 . . ?
C19 C20 Fe2 68.2(10) . . ?
C19 C20 C16 110.7(16) . . ?
C19 C20 H20 124.7 . . ?
Fe3 C21 Yb1 89.3(6) . . ?
Fe3 C21 Li2 156.3(12) . . ?
C22 C21 Yb1 120.0(12) . . ?
C22 C21 Fe3 67.3(9) . . ?
C22 C21 C25 101.6(14) . . ?
C22 C21 Li2 113.5(13) . . ?
C25 C21 Yb1 118.1(11) . . ?
C25 C21 Fe3 65.7(9) . . ?
C25 C21 Li2 133.3(15) . . ?
Li2 C21 Yb1 69.5(9) . . ?
Fe3 C22 H22 125.6 . . ?
C21 C22 Fe3 72.5(9) . . ?
C21 C22 H22 124.0 . . ?
C23 C22 Fe3 69.5(10) . . ?
C23 C22 C21 112.1(16) . . ?
C23 C22 H22 124.0 . . ?
Fe3 C23 H23 124.8 . . ?
C22 C23 Fe3 69.6(9) . . ?
C22 C23 H23 126.6 . . ?
C24 C23 Fe3 70.7(10) . . ?
C24 C23 C22 106.9(15) . . ?
C24 C23 H23 126.6 . . ?
Fe3 C24 H24 127.4 . . ?
C23 C24 Fe3 70.0(10) . . ?
C23 C24 H24 126.0 . . ?
C23 C24 C25 107.9(16) . . ?
C25 C24 Fe3 68.1(9) . . ?
C25 C24 H24 126.0 . . ?
Fe3 C25 H25 122.8 . . ?
C21 C25 Fe3 73.3(10) . . ?
C21 C25 H25 124.3 . . ?
C24 C25 Fe3 71.2(10) . . ?
C24 C25 C21 111.4(15) . . ?
C24 C25 H25 124.3 . . ?
Fe3 C26 Yb1 88.2(6) . . ?
Fe3 C26 Li1 154.1(11) . . ?
C27 C26 Yb1 114.9(11) . . ?
C27 C26 Fe3 68.8(10) . . ?
C27 C26 Li1 129.1(15) . . ?
C30 C26 Yb1 121.9(12) . . ?
C30 C26 Fe3 68.0(10) . . ?
C30 C26 C27 104.6(15) . . ?
C30 C26 Li1 116.1(14) . . ?
Li1 C26 Yb1 67.7(8) . . ?
Fe3 C27 H27 127.7 . . ?
C26 C27 Fe3 70.6(10) . . ?
C26 C27 H27 125.2 . . ?
C28 C27 Fe3 68.0(10) . . ?
C28 C27 C26 109.6(16) . . ?
C28 C27 H27 125.2 . . ?
Fe3 C28 H28 123.9 . . ?
C27 C28 Fe3 71.2(10) . . ?
C27 C28 H28 125.6 . . ?
C29 C28 Fe3 70.9(10) . . ?
C29 C28 C27 108.8(16) . . ?
C29 C28 H28 125.6 . . ?
Fe3 C29 H29 126.7 . . ?
C28 C29 Fe3 69.0(10) . . ?
C28 C29 H29 126.6 . . ?
C28 C29 C30 106.7(16) . . ?
C30 C29 Fe3 69.2(10) . . ?
C30 C29 H29 126.6 . . ?
Fe3 C30 H30 125.7 . . ?
C26 C30 Fe3 71.6(10) . . ?
C26 C30 C29 110.2(16) . . ?
C26 C30 H30 124.9 . . ?
C29 C30 Fe3 69.4(10) . . ?
C29 C30 H30 124.9 . . ?
O1 C31 H31A 110.8 . . ?
O1 C31 H31B 110.8 . . ?
O1 C31 C32 104.6(15) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
C31 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
C31 C32 C33 104.8(16) . . ?
H32A C32 H32B 108.9 . . ?
C33 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 C32 104.2(17) . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
O1 C34 C33 105.9(15) . . ?
O1 C34 H34A 110.6 . . ?
O1 C34 H34B 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
O2 C35 H35A 110.6 . . ?
O2 C35 H35B 110.6 . . ?
O2 C35 C36 105.6(13) . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 H35A 110.6 . . ?
C36 C35 H35B 110.6 . . ?
C35 C36 H36A 111.1 . . ?
C35 C36 H36B 111.1 . . ?
C35 C36 C37 103.3(14) . . ?
H36A C36 H36B 109.1 . . ?
C37 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C36 C37 H37A 110.4 . . ?
C36 C37 H37B 110.4 . . ?
C36 C37 C38 106.4(13) . . ?
H37A C37 H37B 108.6 . . ?
C38 C37 H37A 110.4 . . ?
C38 C37 H37B 110.4 . . ?
O2 C38 C37 104.9(13) . . ?
O2 C38 H38A 110.8 . . ?
O2 C38 H38B 110.8 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.8 . . ?
O1 Li1 Yb1 171.7(16) . . ?
O1 Li1 C6 129.3(17) . . ?
O1 Li1 C16 115.7(15) . . ?
O1 Li1 C26 113.0(14) . . ?
C6 Li1 Yb1 58.8(8) . . ?
C6 Li1 C26 95.9(12) . . ?
C16 Li1 Yb1 61.1(8) . . ?
C16 Li1 C6 99.3(13) . . ?
C16 Li1 C26 97.9(13) . . ?
C26 Li1 Yb1 61.3(8) . . ?
O2 Li2 Yb1 171.9(15) . . ?
O2 Li2 C1 125.2(15) . . ?
O2 Li2 C11 119.8(15) . . ?
O2 Li2 C21 110.6(14) . . ?
C1 Li2 Yb1 60.6(8) . . ?
C1 Li2 C11 98.7(13) . . ?
C11 Li2 Yb1 61.7(8) . . ?
C21 Li2 Yb1 61.7(8) . . ?
C21 Li2 C1 98.3(13) . . ?
C21 Li2 C11 99.6(13) . . ?
Fe2B Yb1B Fe1B 120.16(6) . . ?
Fe3B Yb1B Fe1B 118.02(6) . . ?
Fe3B Yb1B Fe2B 121.79(6) . . ?
C1B Yb1B Fe1B 41.3(4) . . ?
C1B Yb1B Fe2B 119.1(4) . . ?
C1B Yb1B Fe3B 102.9(4) . . ?
C1B Yb1B C11B 83.1(5) . . ?
C1B Yb1B C16B 147.2(6) . . ?
C1B Yb1B C21B 80.9(5) . . ?
C1B Yb1B Li1B 131.0(8) . . ?
C1B Yb1B Li2B 49.7(7) . . ?
C6B Yb1B Fe1B 40.5(4) . . ?
C6B Yb1B Fe2B 107.1(4) . . ?
C6B Yb1B Fe3B 117.8(4) . . ?
C6B Yb1B C1B 81.7(5) . . ?
C6B Yb1B C11B 122.7(5) . . ?
C6B Yb1B C16B 83.9(6) . . ?
C6B Yb1B C21B 146.8(5) . . ?
C6B Yb1B C26B 84.2(5) . . ?
C6B Yb1B Li1B 50.9(8) . . ?
C6B Yb1B Li2B 129.8(7) . . ?
C11B Yb1B Fe1B 105.6(4) . . ?
C11B Yb1B Fe2B 40.7(4) . . ?
C11B Yb1B Fe3B 119.4(4) . . ?
C11B Yb1B C16B 80.1(6) . . ?
C11B Yb1B C21B 82.9(5) . . ?
C11B Yb1B Li1B 129.8(8) . . ?
C11B Yb1B Li2B 50.3(7) . . ?
C16B Yb1B Fe1B 118.3(4) . . ?
C16B Yb1B Fe2B 39.5(4) . . ?
C16B Yb1B Fe3B 109.9(4) . . ?
C16B Yb1B C21B 124.2(6) . . ?
C16B Yb1B Li1B 51.0(8) . . ?
C16B Yb1B Li2B 128.9(7) . . ?
C21B Yb1B Fe1B 117.4(4) . . ?
C21B Yb1B Fe2B 106.1(4) . . ?
C21B Yb1B Fe3B 40.9(4) . . ?
C21B Yb1B Li1B 130.9(8) . . ?
C21B Yb1B Li2B 48.4(7) . . ?
C26B Yb1B Fe1B 107.3(4) . . ?
C26B Yb1B Fe2B 118.4(4) . . ?
C26B Yb1B Fe3B 40.7(4) . . ?
C26B Yb1B C1B 122.5(5) . . ?
C26B Yb1B C11B 147.1(5) . . ?
C26B Yb1B C16B 85.0(5) . . ?
C26B Yb1B C21B 81.5(5) . . ?
C26B Yb1B Li1B 50.7(7) . . ?
C26B Yb1B Li2B 128.7(7) . . ?
Li1B Yb1B Fe1B 90.7(7) . . ?
Li1B Yb1B Fe2B 90.0(7) . . ?
Li1B Yb1B Fe3B 91.0(6) . . ?
Li2B Yb1B Fe1B 90.0(6) . . ?
Li2B Yb1B Fe2B 90.0(6) . . ?
Li2B Yb1B Fe3B 88.4(6) . . ?
Li2B Yb1B Li1B 179.2(9) . . ?
C1B Fe1B Yb1B 50.9(4) . . ?
C2B Fe1B Yb1B 78.5(5) . . ?
C2B Fe1B C1B 40.2(6) . . ?
C2B Fe1B C3B 40.6(7) . . ?
C2B Fe1B C5B 67.4(7) . . ?
C2B Fe1B C6B 121.3(6) . . ?
C3B Fe1B Yb1B 117.8(5) . . ?
C3B Fe1B C1B 70.0(7) . . ?
C3B Fe1B C6B 159.5(7) . . ?
C4B Fe1B Yb1B 117.2(5) . . ?
C4B Fe1B C1B 70.0(7) . . ?
C4B Fe1B C2B 67.2(7) . . ?
C4B Fe1B C3B 40.5(7) . . ?
C4B Fe1B C5B 41.1(6) . . ?
C4B Fe1B C6B 155.4(7) . . ?
C4B Fe1B C8B 126.1(7) . . ?
C5B Fe1B Yb1B 77.9(5) . . ?
C5B Fe1B C1B 41.8(6) . . ?
C5B Fe1B C3B 69.0(7) . . ?
C5B Fe1B C6B 117.4(6) . . ?
C6B Fe1B Yb1B 50.3(4) . . ?
C6B Fe1B C1B 101.2(6) . . ?
C7B Fe1B Yb1B 76.6(5) . . ?
C7B Fe1B C1B 118.7(6) . . ?
C7B Fe1B C2B 109.1(7) . . ?
C7B Fe1B C3B 126.0(7) . . ?
C7B Fe1B C4B 163.2(7) . . ?
C7B Fe1B C5B 154.5(7) . . ?
C7B Fe1B C6B 41.0(6) . . ?
C7B Fe1B C8B 40.7(6) . . ?
C8B Fe1B Yb1B 116.6(5) . . ?
C8B Fe1B C1B 154.9(7) . . ?
C8B Fe1B C2B 122.6(7) . . ?
C8B Fe1B C3B 108.5(7) . . ?
C8B Fe1B C5B 162.7(7) . . ?
C8B Fe1B C6B 71.3(7) . . ?
C9B Fe1B Yb1B 119.3(5) . . ?
C9B Fe1B C1B 160.9(7) . . ?
C9B Fe1B C2B 158.4(7) . . ?
C9B Fe1B C3B 122.9(7) . . ?
C9B Fe1B C4B 109.7(7) . . ?
C9B Fe1B C5B 125.5(7) . . ?
C9B Fe1B C6B 71.0(7) . . ?
C9B Fe1B C7B 67.2(7) . . ?
C9B Fe1B C8B 40.5(7) . . ?
C10B Fe1B Yb1B 80.2(5) . . ?
C10B Fe1B C1B 122.0(7) . . ?
C10B Fe1B C2B 158.7(7) . . ?
C10B Fe1B C3B 159.1(7) . . ?
C10B Fe1B C4B 123.5(7) . . ?
C10B Fe1B C5B 107.5(7) . . ?
C10B Fe1B C6B 41.0(6) . . ?
C10B Fe1B C7B 66.0(7) . . ?
C10B Fe1B C8B 68.4(7) . . ?
C10B Fe1B C9B 41.2(6) . . ?
C11B Fe2B Yb1B 51.1(4) . . ?
C12B Fe2B Yb1B 75.9(5) . . ?
C12B Fe2B C11B 40.1(6) . . ?
C12B Fe2B C13B 41.3(6) . . ?
C12B Fe2B C14B 67.4(7) . . ?
C12B Fe2B C15B 67.2(7) . . ?
C12B Fe2B C16B 118.9(7) . . ?
C12B Fe2B C17B 108.4(7) . . ?
C12B Fe2B C18B 125.6(7) . . ?
C12B Fe2B C19B 161.9(7) . . ?
C12B Fe2B C20B 155.1(7) . . ?
C13B Fe2B Yb1B 116.5(5) . . ?
C13B Fe2B C11B 70.6(7) . . ?
C13B Fe2B C14B 40.7(7) . . ?
C13B Fe2B C15B 69.3(7) . . ?
C13B Fe2B C16B 155.3(7) . . ?
C13B Fe2B C17B 122.1(7) . . ?
C13B Fe2B C18B 108.1(7) . . ?
C13B Fe2B C19B 124.6(7) . . ?
C14B Fe2B Yb1B 119.1(5) . . ?
C14B Fe2B C11B 70.0(7) . . ?
C14B Fe2B C15B 41.0(7) . . ?
C14B Fe2B C16B 160.7(7) . . ?
C14B Fe2B C17B 158.5(7) . . ?
C14B Fe2B C18B 123.4(7) . . ?
C14B Fe2B C19B 109.5(7) . . ?
C15B Fe2B Yb1B 80.8(5) . . ?
C15B Fe2B C11B 41.8(6) . . ?
C15B Fe2B C16B 122.1(7) . . ?
C15B Fe2B C17B 158.9(7) . . ?
C15B Fe2B C19B 123.1(7) . . ?
C16B Fe2B Yb1B 51.6(5) . . ?
C16B Fe2B C11B 102.6(6) . . ?
C16B Fe2B C19B 70.2(7) . . ?
C17B Fe2B Yb1B 78.2(5) . . ?
C17B Fe2B C11B 121.4(7) . . ?
C17B Fe2B C16B 40.3(7) . . ?
C17B Fe2B C19B 67.4(7) . . ?
C18B Fe2B Yb1B 117.5(5) . . ?
C18B Fe2B C11B 159.0(7) . . ?
C18B Fe2B C15B 158.7(7) . . ?
C18B Fe2B C16B 69.5(7) . . ?
C18B Fe2B C17B 40.5(7) . . ?
C18B Fe2B C19B 39.9(7) . . ?
C19B Fe2B Yb1B 118.7(5) . . ?
C19B Fe2B C11B 157.5(7) . . ?
C20B Fe2B Yb1B 79.3(5) . . ?
C20B Fe2B C11B 119.9(7) . . ?
C20B Fe2B C13B 162.5(7) . . ?
C20B Fe2B C14B 126.4(7) . . ?
C20B Fe2B C15B 108.3(7) . . ?
C20B Fe2B C16B 41.0(7) . . ?
C20B Fe2B C17B 66.4(7) . . ?
C20B Fe2B C18B 67.5(7) . . ?
C20B Fe2B C19B 41.2(7) . . ?
C21B Fe3B Yb1B 52.1(4) . . ?
C22B Fe3B Yb1B 77.2(5) . . ?
C22B Fe3B C21B 39.9(6) . . ?
C22B Fe3B C23B 40.5(7) . . ?
C22B Fe3B C26B 121.3(7) . . ?
C22B Fe3B C29B 160.9(7) . . ?
C23B Fe3B Yb1B 117.2(5) . . ?
C23B Fe3B C21B 70.3(7) . . ?
C23B Fe3B C26B 157.3(7) . . ?
C23B Fe3B C29B 123.5(7) . . ?
C24B Fe3B Yb1B 120.3(5) . . ?
C24B Fe3B C21B 70.3(7) . . ?
C24B Fe3B C22B 66.6(7) . . ?
C24B Fe3B C23B 40.2(7) . . ?
C24B Fe3B C25B 41.3(6) . . ?
C24B Fe3B C26B 159.7(7) . . ?
C24B Fe3B C27B 158.5(7) . . ?
C24B Fe3B C28B 122.4(7) . . ?
C24B Fe3B C29B 108.1(7) . . ?
C24B Fe3B C30B 123.9(7) . . ?
C25B Fe3B Yb1B 81.3(5) . . ?
C25B Fe3B C21B 41.1(6) . . ?
C25B Fe3B C22B 65.7(7) . . ?
C25B Fe3B C23B 68.4(7) . . ?
C25B Fe3B C26B 121.7(7) . . ?
C25B Fe3B C29B 123.3(7) . . ?
C26B Fe3B Yb1B 51.3(5) . . ?
C26B Fe3B C21B 103.2(6) . . ?
C27B Fe3B Yb1B 77.2(5) . . ?
C27B Fe3B C21B 121.3(7) . . ?
C27B Fe3B C22B 109.4(7) . . ?
C27B Fe3B C23B 122.8(7) . . ?
C27B Fe3B C25B 158.5(7) . . ?
C27B Fe3B C26B 41.0(6) . . ?
C27B Fe3B C29B 68.4(7) . . ?
C27B Fe3B C30B 68.2(7) . . ?
C28B Fe3B Yb1B 117.2(5) . . ?
C28B Fe3B C21B 159.0(7) . . ?
C28B Fe3B C22B 125.6(7) . . ?
C28B Fe3B C23B 107.7(7) . . ?
C28B Fe3B C25B 158.9(7) . . ?
C28B Fe3B C26B 70.2(7) . . ?
C28B Fe3B C27B 41.2(7) . . ?
C28B Fe3B C29B 40.2(6) . . ?
C28B Fe3B C30B 68.3(7) . . ?
C29B Fe3B Yb1B 119.2(5) . . ?
C29B Fe3B C21B 157.9(6) . . ?
C29B Fe3B C26B 70.4(7) . . ?
C30B Fe3B Yb1B 80.6(5) . . ?
C30B Fe3B C21B 120.7(7) . . ?
C30B Fe3B C22B 157.6(7) . . ?
C30B Fe3B C23B 159.8(7) . . ?
C30B Fe3B C25B 107.8(7) . . ?
C30B Fe3B C26B 41.9(6) . . ?
C30B Fe3B C29B 40.8(6) . . ?
C31B O1B Li1B 124.8(14) . . ?
C34B O1B C31B 106.6(13) . . ?
C34B O1B Li1B 116.3(14) . . ?
C35B O2B C38B 104.7(13) . . ?
C35B O2B Li2B 115.1(14) . . ?
C38B O2B Li2B 121.8(14) . . ?
Fe1B C1B Yb1B 87.8(5) . . ?
Fe1B C1B Li2B 153.6(11) . . ?
C2B C1B Yb1B 120.2(11) . . ?
C2B C1B Fe1B 66.7(9) . . ?
C2B C1B C5B 101.6(14) . . ?
C2B C1B Li2B 111.8(14) . . ?
C5B C1B Yb1B 116.5(10) . . ?
C5B C1B Fe1B 66.2(9) . . ?
C5B C1B Li2B 136.1(14) . . ?
Li2B C1B Yb1B 69.9(9) . . ?
Fe1B C2B H2B 122.9 . . ?
C1B C2B Fe1B 73.1(9) . . ?
C1B C2B H2B 122.9 . . ?
C3B C2B Fe1B 70.0(10) . . ?
C3B C2B C1B 114.1(16) . . ?
C3B C2B H2B 122.9 . . ?
Fe1B C3B H3B 125.9 . . ?
C2B C3B Fe1B 69.3(10) . . ?
C2B C3B H3B 127.2 . . ?
C4B C3B Fe1B 69.2(10) . . ?
C4B C3B C2B 105.6(16) . . ?
C4B C3B H3B 127.2 . . ?
Fe1B C4B H4B 125.9 . . ?
C3B C4B Fe1B 70.4(10) . . ?
C3B C4B H4B 125.4 . . ?
C3B C4B C5B 109.3(16) . . ?
C5B C4B Fe1B 69.9(9) . . ?
C5B C4B H4B 125.4 . . ?
Fe1B C5B H5B 125.4 . . ?
C1B C5B Fe1B 71.9(9) . . ?
C1B C5B H5B 125.3 . . ?
C4B C5B Fe1B 69.0(9) . . ?
C4B C5B C1B 109.4(15) . . ?
C4B C5B H5B 125.3 . . ?
Fe1B C6B Yb1B 89.2(6) . . ?
Fe1B C6B Li1B 156.1(11) . . ?
C7B C6B Yb1B 116.9(11) . . ?
C7B C6B Fe1B 67.3(9) . . ?
C7B C6B Li1B 132.3(14) . . ?
C10B C6B Yb1B 124.1(11) . . ?
C10B C6B Fe1B 66.7(9) . . ?
C10B C6B C7B 99.7(14) . . ?
C10B C6B Li1B 114.7(14) . . ?
Li1B C6B Yb1B 70.1(9) . . ?
Fe1B C7B H7B 127.5 . . ?
C6B C7B Fe1B 71.6(9) . . ?
C6B C7B H7B 122.8 . . ?
C8B C7B Fe1B 69.9(9) . . ?
C8B C7B C6B 114.4(15) . . ?
C8B C7B H7B 122.8 . . ?
Fe1B C8B H8B 125.7 . . ?
C7B C8B Fe1B 69.4(9) . . ?
C7B C8B H8B 127.3 . . ?
C9B C8B Fe1B 69.2(9) . . ?
C9B C8B C7B 105.4(15) . . ?
C9B C8B H8B 127.3 . . ?
Fe1B C9B H9B 125.9 . . ?
C8B C9B Fe1B 70.3(10) . . ?
C8B C9B H9B 126.3 . . ?
C8B C9B C10B 107.3(15) . . ?
C10B C9B Fe1B 69.0(9) . . ?
C10B C9B H9B 126.3 . . ?
Fe1B C10B H10B 126.2 . . ?
C6B C10B Fe1B 72.3(9) . . ?
C6B C10B H10B 123.4 . . ?
C9B C10B Fe1B 69.7(9) . . ?
C9B C10B C6B 113.1(15) . . ?
C9B C10B H10B 123.4 . . ?
Fe2B C11B Yb1B 88.3(6) . . ?
Fe2B C11B Li2B 153.4(11) . . ?
C12B C11B Yb1B 115.1(11) . . ?
C12B C11B Fe2B 67.2(9) . . ?
C12B C11B C15B 102.3(14) . . ?
C12B C11B Li2B 108.3(14) . . ?
C15B C11B Yb1B 122.3(11) . . ?
C15B C11B Fe2B 67.1(9) . . ?
C15B C11B Li2B 137.1(14) . . ?
Li2B C11B Yb1B 69.5(9) . . ?
Fe2B C12B H12B 126.5 . . ?
C11B C12B Fe2B 72.7(10) . . ?
C11B C12B H12B 123.0 . . ?
C11B C12B C13B 114.1(15) . . ?
C13B C12B Fe2B 69.6(10) . . ?
C13B C12B H12B 123.0 . . ?
Fe2B C13B H13B 125.1 . . ?
C12B C13B Fe2B 69.1(10) . . ?
C12B C13B H13B 127.6 . . ?
C14B C13B Fe2B 69.8(10) . . ?
C14B C13B C12B 104.8(15) . . ?
C14B C13B H13B 127.6 . . ?
Fe2B C14B H14B 126.9 . . ?
C13B C14B Fe2B 69.5(10) . . ?
C13B C14B H14B 125.3 . . ?
C13B C14B C15B 109.3(15) . . ?
C15B C14B Fe2B 69.8(10) . . ?
C15B C14B H14B 125.3 . . ?
Fe2B C15B H15B 126.0 . . ?
C11B C15B Fe2B 71.1(9) . . ?
C11B C15B H15B 125.3 . . ?
C14B C15B Fe2B 69.2(10) . . ?
C14B C15B C11B 109.4(15) . . ?
C14B C15B H15B 125.3 . . ?
Fe2B C16B Yb1B 89.0(6) . . ?
Fe2B C16B Li1B 155.8(11) . . ?
C17B C16B Yb1B 119.6(12) . . ?
C17B C16B Fe2B 69.7(11) . . ?
C17B C16B C20B 103.6(15) . . ?
C17B C16B Li1B 129.7(15) . . ?
C20B C16B Yb1B 120.4(11) . . ?
C20B C16B Fe2B 68.8(10) . . ?
C20B C16B Li1B 112.8(15) . . ?
Li1B C16B Yb1B 69.2(9) . . ?
Fe2B C17B H17B 127.7 . . ?
C16B C17B Fe2B 70.0(10) . . ?
C16B C17B H17B 124.4 . . ?
C16B C17B C18B 111.2(17) . . ?
C18B C17B Fe2B 69.6(10) . . ?
C18B C17B H17B 124.4 . . ?
Fe2B C18B H18B 125.2 . . ?
C17B C18B Fe2B 69.9(10) . . ?
C17B C18B H18B 126.0 . . ?
C19B C18B Fe2B 70.5(10) . . ?
C19B C18B C17B 108.1(17) . . ?
C19B C18B H18B 126.0 . . ?
Fe2B C19B H19B 126.4 . . ?
C18B C19B Fe2B 69.6(10) . . ?
C18B C19B H19B 127.0 . . ?
C18B C19B C20B 106.0(16) . . ?
C20B C19B Fe2B 68.5(9) . . ?
C20B C19B H19B 127.0 . . ?
Fe2B C20B H20B 126.6 . . ?
C16B C20B Fe2B 70.2(10) . . ?
C16B C20B C19B 111.0(16) . . ?
C16B C20B H20B 124.5 . . ?
C19B C20B Fe2B 70.3(10) . . ?
C19B C20B H20B 124.5 . . ?
Fe3B C21B Yb1B 87.0(6) . . ?
Fe3B C21B Li2B 152.6(12) . . ?
C22B C21B Yb1B 116.0(11) . . ?
C22B C21B Fe3B 68.0(10) . . ?
C22B C21B C25B 101.2(14) . . ?
C22B C21B Li2B 108.1(14) . . ?
C25B C21B Yb1B 122.3(11) . . ?
C25B C21B Fe3B 67.3(9) . . ?
C25B C21B Li2B 137.8(15) . . ?
Li2B C21B Yb1B 70.1(9) . . ?
Fe3B C22B H22B 127.0 . . ?
C21B C22B Fe3B 72.1(10) . . ?
C21B C22B H22B 122.5 . . ?
C21B C22B C23B 114.9(16) . . ?
C23B C22B Fe3B 70.1(10) . . ?
C23B C22B H22B 122.5 . . ?
Fe3B C23B H23B 125.9 . . ?
C22B C23B Fe3B 69.3(9) . . ?
C22B C23B H23B 127.7 . . ?
C24B C23B Fe3B 68.7(9) . . ?
C24B C23B C22B 104.7(15) . . ?
C24B C23B H23B 127.7 . . ?
Fe3B C24B H24B 124.7 . . ?
C23B C24B Fe3B 71.1(10) . . ?
C23B C24B H24B 125.7 . . ?
C23B C24B C25B 108.5(15) . . ?
C25B C24B Fe3B 70.0(10) . . ?
C25B C24B H24B 125.7 . . ?
Fe3B C25B H25B 126.6 . . ?
C21B C25B Fe3B 71.6(10) . . ?
C21B C25B H25B 124.7 . . ?
C24B C25B Fe3B 68.7(9) . . ?
C24B C25B C21B 110.6(15) . . ?
C24B C25B H25B 124.7 . . ?
Fe3B C26B Yb1B 88.0(6) . . ?
Fe3B C26B Li1B 156.0(12) . . ?
C27B C26B Yb1B 115.8(11) . . ?
C27B C26B Fe3B 67.4(9) . . ?
C27B C26B C30B 102.6(14) . . ?
C27B C26B Li1B 130.1(14) . . ?
C30B C26B Yb1B 121.2(11) . . ?
C30B C26B Fe3B 67.0(9) . . ?
C30B C26B Li1B 116.2(13) . . ?
Li1B C26B Yb1B 69.8(9) . . ?
Fe3B C27B H27B 126.4 . . ?
C26B C27B Fe3B 71.5(9) . . ?
C26B C27B H27B 124.5 . . ?
C28B C27B Fe3B 69.2(9) . . ?
C28B C27B C26B 111.0(15) . . ?
C28B C27B H27B 124.5 . . ?
Fe3B C28B H28B 124.9 . . ?
C27B C28B Fe3B 69.6(9) . . ?
C27B C28B H28B 125.7 . . ?
C29B C28B Fe3B 71.3(10) . . ?
C29B C28B C27B 108.5(15) . . ?
C29B C28B H28B 125.7 . . ?
Fe3B C29B H29B 128.2 . . ?
C28B C29B Fe3B 68.4(10) . . ?
C28B C29B H29B 126.5 . . ?
C28B C29B C30B 106.9(15) . . ?
C30B C29B Fe3B 68.4(9) . . ?
C30B C29B H29B 126.5 . . ?
Fe3B C30B H30B 125.2 . . ?
C26B C30B Fe3B 71.0(9) . . ?
C26B C30B H30B 124.5 . . ?
C29B C30B Fe3B 70.8(9) . . ?
C29B C30B C26B 111.0(14) . . ?
C29B C30B H30B 124.5 . . ?
O1B C31B H31C 110.7 . . ?
O1B C31B H31D 110.7 . . ?
O1B C31B C32B 105.3(15) . . ?
H31C C31B H31D 108.8 . . ?
C32B C31B H31C 110.7 . . ?
C32B C31B H31D 110.7 . . ?
C31B C32B H32C 110.6 . . ?
C31B C32B H32D 110.6 . . ?
C31B C32B C33B 105.5(16) . . ?
H32C C32B H32D 108.8 . . ?
C33B C32B H32C 110.6 . . ?
C33B C32B H32D 110.6 . . ?
C32B C33B H33C 111.2 . . ?
C32B C33B H33D 111.2 . . ?
H33C C33B H33D 109.1 . . ?
C34B C33B C32B 102.7(16) . . ?
C34B C33B H33C 111.2 . . ?
C34B C33B H33D 111.2 . . ?
O1B C34B C33B 103.7(15) . . ?
O1B C34B H34C 111.0 . . ?
O1B C34B H34D 111.0 . . ?
C33B C34B H34C 111.0 . . ?
C33B C34B H34D 111.0 . . ?
H34C C34B H34D 109.0 . . ?
O2B C35B H35C 109.7 . . ?
O2B C35B H35D 109.7 . . ?
O2B C35B C36B 109.7(15) . . ?
H35C C35B H35D 108.2 . . ?
C36B C35B H35C 109.7 . . ?
C36B C35B H35D 109.7 . . ?
C35B C36B H36C 111.2 . . ?
C35B C36B H36D 111.2 . . ?
C35B C36B C37B 102.8(15) . . ?
H36C C36B H36D 109.1 . . ?
C37B C36B H36C 111.2 . . ?
C37B C36B H36D 111.2 . . ?
C36B C37B H37C 110.8 . . ?
C36B C37B H37D 110.8 . . ?
C36B C37B C38B 104.8(15) . . ?
H37C C37B H37D 108.9 . . ?
C38B C37B H37C 110.8 . . ?
C38B C37B H37D 110.8 . . ?
O2B C38B C37B 103.4(15) . . ?
O2B C38B H38C 111.1 . . ?
O2B C38B H38D 111.1 . . ?
C37B C38B H38C 111.1 . . ?
C37B C38B H38D 111.1 . . ?
H38C C38B H38D 109.1 . . ?
O1B Li1B Yb1B 165.6(17) . . ?
O1B Li1B C6B 135.4(17) . . ?
O1B Li1B C16B 112.4(15) . . ?
O1B Li1B C26B 112.7(15) . . ?
C6B Li1B Yb1B 59.0(8) . . ?
C6B Li1B C16B 95.8(13) . . ?
C16B Li1B Yb1B 59.9(8) . . ?
C26B Li1B Yb1B 59.5(8) . . ?
C26B Li1B C6B 96.0(12) . . ?
C26B Li1B C16B 97.6(13) . . ?
O2B Li2B Yb1B 166.6(15) . . ?
O2B Li2B C1B 130.5(15) . . ?
O2B Li2B C11B 107.7(14) . . ?
O2B Li2B C21B 118.7(15) . . ?
C1B Li2B Yb1B 60.4(8) . . ?
C1B Li2B C11B 97.6(13) . . ?
C11B Li2B Yb1B 60.2(8) . . ?
C21B Li2B Yb1B 61.5(8) . . ?
C21B Li2B C1B 97.4(13) . . ?
C21B Li2B C11B 99.3(13) . . ?
C39 O3 C42 107.6(12) . . ?
C39 O3 Li3 119.7(13) . . ?
C42 O3 Li3 132.0(13) . . ?
C43 O4 Li3 118.5(13) . . ?
C46 O4 C43 109.0(12) . . ?
C46 O4 Li3 131.9(14) . . ?
C51 O5 Li3 121.9(14) . . ?
C54 O5 C51 109.4(13) . . ?
C54 O5 Li3 128.2(14) . . ?
C47 O6 C50 106.9(12) . . ?
C47 O6 Li3 120.0(13) . . ?
C50 O6 Li3 130.2(13) . . ?
O3 C39 H39A 110.2 . . ?
O3 C39 H39B 110.2 . . ?
O3 C39 C40 107.5(14) . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 H39A 110.2 . . ?
C40 C39 H39B 110.2 . . ?
C39 C40 H40A 111.1 . . ?
C39 C40 H40B 111.1 . . ?
C39 C40 C41 103.2(14) . . ?
H40A C40 H40B 109.1 . . ?
C41 C40 H40A 111.1 . . ?
C41 C40 H40B 111.1 . . ?
C40 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C42 C41 C40 102.1(15) . . ?
C42 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
O3 C42 C41 105.8(14) . . ?
O3 C42 H42A 110.6 . . ?
O3 C42 H42B 110.6 . . ?
C41 C42 H42A 110.6 . . ?
C41 C42 H42B 110.6 . . ?
H42A C42 H42B 108.7 . . ?
O4 C43 H43A 110.4 . . ?
O4 C43 H43B 110.4 . . ?
O4 C43 C44 106.7(14) . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
C43 C44 H44A 111.2 . . ?
C43 C44 H44B 111.2 . . ?
H44A C44 H44B 109.1 . . ?
C45 C44 C43 103.0(15) . . ?
C45 C44 H44A 111.2 . . ?
C45 C44 H44B 111.2 . . ?
C44 C45 H45A 110.9 . . ?
C44 C45 H45B 110.9 . . ?
C44 C45 C46 104.1(15) . . ?
H45A C45 H45B 108.9 . . ?
C46 C45 H45A 110.9 . . ?
C46 C45 H45B 110.9 . . ?
O4 C46 C45 104.9(14) . . ?
O4 C46 H46A 110.8 . . ?
O4 C46 H46B 110.8 . . ?
C45 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
H46A C46 H46B 108.8 . . ?
O6 C47 H47A 110.5 . . ?
O6 C47 H47B 110.5 . . ?
O6 C47 C48 106.0(14) . . ?
H47A C47 H47B 108.7 . . ?
C48 C47 H47A 110.5 . . ?
C48 C47 H47B 110.5 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
C47 C48 C49 109.4(15) . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
C48 C49 H49A 111.4 . . ?
C48 C49 H49B 111.4 . . ?
C48 C49 C50 101.8(15) . . ?
H49A C49 H49B 109.3 . . ?
C50 C49 H49A 111.4 . . ?
C50 C49 H49B 111.4 . . ?
O6 C50 C49 105.4(14) . . ?
O6 C50 H50A 110.7 . . ?
O6 C50 H50B 110.7 . . ?
C49 C50 H50A 110.7 . . ?
C49 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
O5 C51 H51A 110.5 . . ?
O5 C51 H51B 110.5 . . ?
O5 C51 C52 106.1(15) . . ?
H51A C51 H51B 108.7 . . ?
C52 C51 H51A 110.5 . . ?
C52 C51 H51B 110.5 . . ?
C51 C52 H52A 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C53 C52 C51 107.6(18) . . ?
C53 C52 H52A 110.2 . . ?
C53 C52 H52B 110.2 . . ?
C52 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
C52 C53 C54 108.1(18) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
O5 C54 C53 106.0(15) . . ?
O5 C54 H54A 110.5 . . ?
O5 C54 H54B 110.5 . . ?
C53 C54 H54A 110.5 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
O3 Li3 O4 104.4(15) . . ?
O5 Li3 O3 108.8(15) . . ?
O5 Li3 O4 108.8(15) . . ?
O6 Li3 O3 119.6(16) . . ?
O6 Li3 O4 111.7(15) . . ?
O6 Li3 O5 103.3(15) . . ?
C39B O3B Li3B 122.5(16) . . ?
C42B O3B C39B 108.3(15) . . ?
C42B O3B Li3B 125.0(15) . . ?
C43B O4B C46B 103.8(17) . . ?
C43B O4B Li3B 130.2(17) . . ?
C46B O4B Li3B 125.7(17) . . ?
C47B O5B Li3B 123.6(15) . . ?
C50B O5B C47B 108.2(14) . . ?
C50B O5B Li3B 125.1(15) . . ?
C51B O6B C54B 110.4(15) . . ?
C51B O6B Li3B 127.1(15) . . ?
C54B O6B Li3B 122.4(15) . . ?
O3B C39B H39C 110.5 . . ?
O3B C39B H39D 110.5 . . ?
O3B C39B C40B 106.0(17) . . ?
H39C C39B H39D 108.7 . . ?
C40B C39B H39C 110.5 . . ?
C40B C39B H39D 110.5 . . ?
C39B C40B H40C 110.8 . . ?
C39B C40B H40D 110.8 . . ?
H40C C40B H40D 108.9 . . ?
C41B C40B C39B 104.7(18) . . ?
C41B C40B H40C 110.8 . . ?
C41B C40B H40D 110.8 . . ?
C40B C41B H41C 110.9 . . ?
C40B C41B H41D 110.9 . . ?
C40B C41B C42B 104.5(19) . . ?
H41C C41B H41D 108.9 . . ?
C42B C41B H41C 110.9 . . ?
C42B C41B H41D 110.9 . . ?
O3B C42B C41B 105.3(16) . . ?
O3B C42B H42C 110.7 . . ?
O3B C42B H42D 110.7 . . ?
C41B C42B H42C 110.7 . . ?
C41B C42B H42D 110.7 . . ?
H42C C42B H42D 108.8 . . ?
O4B C43B H43C 109.4 . . ?
O4B C43B H43D 109.4 . . ?
O4B C43B C44B 111.4(19) . . ?
H43C C43B H43D 108.0 . . ?
C44B C43B H43C 109.4 . . ?
C44B C43B H43D 109.4 . . ?
C43B C44B H44C 110.6 . . ?
C43B C44B H44D 110.6 . . ?
H44C C44B H44D 108.7 . . ?
C45B C44B C43B 106(2) . . ?
C45B C44B H44C 110.6 . . ?
C45B C44B H44D 110.6 . . ?
C44B C45B H45C 111.0 . . ?
C44B C45B H45D 111.0 . . ?
H45C C45B H45D 109.0 . . ?
C46B C45B C44B 104(2) . . ?
C46B C45B H45C 111.0 . . ?
C46B C45B H45D 111.0 . . ?
O4B C46B H46C 108.6 . . ?
O4B C46B H46D 108.6 . . ?
C45B C46B O4B 115(2) . . ?
C45B C46B H46C 108.6 . . ?
C45B C46B H46D 108.6 . . ?
H46C C46B H46D 107.6 . . ?
O5B C47B H47C 110.6 . . ?
O5B C47B H47D 110.6 . . ?
O5B C47B C48B 105.5(16) . . ?
H47C C47B H47D 108.8 . . ?
C48B C47B H47C 110.6 . . ?
C48B C47B H47D 110.6 . . ?
C47B C48B H48C 111.1 . . ?
C47B C48B H48D 111.1 . . ?
H48C C48B H48D 109.1 . . ?
C49B C48B C47B 103.4(16) . . ?
C49B C48B H48C 111.1 . . ?
C49B C48B H48D 111.1 . . ?
C48B C49B H49C 111.3 . . ?
C48B C49B H49D 111.3 . . ?
H49C C49B H49D 109.2 . . ?
C50B C49B C48B 102.5(16) . . ?
C50B C49B H49C 111.3 . . ?
C50B C49B H49D 111.3 . . ?
O5B C50B C49B 106.5(16) . . ?
O5B C50B H50C 110.4 . . ?
O5B C50B H50D 110.4 . . ?
C49B C50B H50C 110.4 . . ?
C49B C50B H50D 110.4 . . ?
H50C C50B H50D 108.6 . . ?
O6B C51B H51C 110.9 . . ?
O6B C51B H51D 110.9 . . ?
O6B C51B C52B 104.1(15) . . ?
H51C C51B H51D 109.0 . . ?
C52B C51B H51C 110.9 . . ?
C52B C51B H51D 110.9 . . ?
C51B C52B H52C 110.9 . . ?
C51B C52B H52D 110.9 . . ?
H52C C52B H52D 108.9 . . ?
C53B C52B C51B 104.2(17) . . ?
C53B C52B H52C 110.9 . . ?
C53B C52B H52D 110.9 . . ?
C52B C53B H53C 111.2 . . ?
C52B C53B H53D 111.2 . . ?
C52B C53B C54B 103.1(17) . . ?
H53C C53B H53D 109.1 . . ?
C54B C53B H53C 111.2 . . ?
C54B C53B H53D 111.2 . . ?
O6B C54B C53B 104.8(16) . . ?
O6B C54B H54C 110.8 . . ?
O6B C54B H54D 110.8 . . ?
C53B C54B H54C 110.8 . . ?
C53B C54B H54D 110.8 . . ?
H54C C54B H54D 108.9 . . ?
O4B Li3B O3B 112.1(18) . . ?
O4B Li3B O5B 111.4(18) . . ?
O4B Li3B O6B 105.5(18) . . ?
O5B Li3B O3B 104.0(17) . . ?
O5B Li3B O6B 112.5(18) . . ?
O6B Li3B O3B 111.6(18) . . ?
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 Fe1 3.177(2) . ?
Yb1 Fe2 3.208(2) . ?
Yb1 Fe3 3.253(2) . ?
Yb1 C1 2.474(17) . ?
Yb1 C6 2.447(17) . ?
Yb1 C11 2.520(16) . ?
Yb1 C16 2.503(16) . ?
Yb1 C21 2.503(17) . ?
Yb1 C26 2.548(16) . ?
Yb1 Li1 2.69(3) . ?
Yb1 Li2 2.66(3) . ?
Fe1 C1 2.061(16) . ?
Fe1 C2 2.028(16) . ?
Fe1 C3 2.016(17) . ?
Fe1 C4 2.023(17) . ?
Fe1 C5 2.003(16) . ?
Fe1 C6 2.083(17) . ?
Fe1 C7 2.038(16) . ?
Fe1 C8 2.009(16) . ?
Fe1 C9 2.019(17) . ?
Fe1 C10 2.011(17) . ?
Fe2 C11 2.072(16) . ?
Fe2 C12 2.043(16) . ?
Fe2 C13 2.023(17) . ?
Fe2 C14 2.016(16) . ?
Fe2 C15 2.020(17) . ?
Fe2 C16 2.102(17) . ?
Fe2 C17 2.036(17) . ?
Fe2 C18 2.030(18) . ?
Fe2 C19 2.010(18) . ?
Fe2 C20 2.044(18) . ?
Fe3 C21 2.108(16) . ?
Fe3 C22 2.039(16) . ?
Fe3 C23 2.038(17) . ?
Fe3 C24 2.047(17) . ?
Fe3 C25 2.007(17) . ?
Fe3 C26 2.101(17) . ?
Fe3 C27 2.076(18) . ?
Fe3 C28 2.034(17) . ?
Fe3 C29 2.058(18) . ?
Fe3 C30 2.054(18) . ?
O1 C31 1.44(2) . ?
O1 C34 1.45(2) . ?
O1 Li1 1.93(3) . ?
O2 C35 1.46(2) . ?
O2 C38 1.453(19) . ?
O2 Li2 1.93(3) . ?
C1 C2 1.45(2) . ?
C1 C5 1.47(2) . ?
C1 Li2 2.16(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.40(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.41(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.47(2) . ?
C6 C10 1.45(2) . ?
C6 Li1 2.24(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.39(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.39(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.43(2) . ?
C10 H10 1.0000 . ?
C11 C12 1.45(2) . ?
C11 C15 1.46(2) . ?
C11 Li2 2.19(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.40(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.38(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.42(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.44(2) . ?
C16 C20 1.48(2) . ?
C16 Li1 2.16(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.44(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.40(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.42(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.43(2) . ?
C21 C25 1.44(2) . ?
C21 Li2 2.14(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.42(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.37(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.41(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.45(2) . ?
C26 C30 1.44(2) . ?
C26 Li1 2.26(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.43(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.40(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.45(2) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.51(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.54(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.49(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.49(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.51(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.53(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Yb1B Fe1B 3.220(2) . ?
Yb1B Fe2B 3.212(2) . ?
Yb1B Fe3B 3.195(2) . ?
Yb1B C1B 2.501(16) . ?
Yb1B C6B 2.478(16) . ?
Yb1B C11B 2.501(16) . ?
Yb1B C16B 2.517(16) . ?
Yb1B C21B 2.524(16) . ?
Yb1B C26B 2.495(17) . ?
Yb1B Li1B 2.72(3) . ?
Yb1B Li2B 2.70(3) . ?
Fe1B C1B 2.125(16) . ?
Fe1B C2B 2.041(16) . ?
Fe1B C3B 2.050(17) . ?
Fe1B C4B 2.034(17) . ?
Fe1B C5B 2.046(17) . ?
Fe1B C6B 2.090(16) . ?
Fe1B C7B 2.032(16) . ?
Fe1B C8B 2.038(16) . ?
Fe1B C9B 2.024(17) . ?
Fe1B C10B 2.014(16) . ?
Fe2B C11B 2.094(16) . ?
Fe2B C12B 2.023(17) . ?
Fe2B C13B 2.028(17) . ?
Fe2B C14B 2.031(18) . ?
Fe2B C15B 2.039(17) . ?
Fe2B C16B 2.043(18) . ?
Fe2B C17B 2.040(18) . ?
Fe2B C18B 2.036(18) . ?
Fe2B C19B 2.047(17) . ?
Fe2B C20B 2.024(18) . ?
Fe3B C21B 2.096(17) . ?
Fe3B C22B 2.043(17) . ?
Fe3B C23B 2.053(16) . ?
Fe3B C24B 2.021(16) . ?
Fe3B C25B 2.038(17) . ?
Fe3B C26B 2.085(16) . ?
Fe3B C27B 2.029(16) . ?
Fe3B C28B 2.023(17) . ?
Fe3B C29B 2.062(17) . ?
Fe3B C30B 2.029(16) . ?
O1B C31B 1.44(2) . ?
O1B C34B 1.43(2) . ?
O1B Li1B 1.92(3) . ?
O2B C35B 1.44(2) . ?
O2B C38B 1.44(2) . ?
O2B Li2B 1.92(3) . ?
C1B C2B 1.43(2) . ?
C1B C5B 1.49(2) . ?
C1B Li2B 2.19(3) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.42(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.41(2) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.43(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.45(2) . ?
C6B C10B 1.44(2) . ?
C6B Li1B 2.24(3) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.42(2) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.41(2) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.42(2) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.41(2) . ?
C11B C15B 1.47(2) . ?
C11B Li2B 2.22(3) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.43(2) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.41(2) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.42(2) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.41(2) . ?
C16B C20B 1.42(2) . ?
C16B Li1B 2.26(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.41(2) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.39(2) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.43(2) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.41(2) . ?
C21B C25B 1.45(2) . ?
C21B Li2B 2.15(3) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.42(2) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.40(2) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.43(2) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.44(2) . ?
C26B C30B 1.47(2) . ?
C26B Li1B 2.24(3) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.43(2) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.41(2) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.43(2) . ?
C30B H30B 0.9500 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.49(3) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.55(3) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.50(3) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.49(2) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.52(3) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.52(3) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
O3 C39 1.43(2) . ?
O3 C42 1.45(2) . ?
O3 Li3 1.95(3) . ?
O4 C43 1.47(2) . ?
O4 C46 1.43(2) . ?
O4 Li3 1.96(3) . ?
O5 C51 1.44(2) . ?
O5 C54 1.43(2) . ?
O5 Li3 1.94(3) . ?
O6 C47 1.45(2) . ?
O6 C50 1.46(2) . ?
O6 Li3 1.94(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.51(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.53(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.46(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.49(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.48(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.52(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.47(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.49(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.52(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.50(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.39(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.49(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O3B C39B 1.44(2) . ?
O3B C42B 1.42(2) . ?
O3B Li3B 1.93(4) . ?
O4B C43B 1.34(2) . ?
O4B C46B 1.42(3) . ?
O4B Li3B 1.88(4) . ?
O5B C47B 1.46(2) . ?
O5B C50B 1.44(2) . ?
O5B Li3B 1.91(4) . ?
O6B C51B 1.42(2) . ?
O6B C54B 1.45(2) . ?
O6B Li3B 1.91(4) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.54(3) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.48(3) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.49(3) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.49(3) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B C45B 1.43(3) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.40(3) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C48B 1.52(3) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B C49B 1.49(3) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C50B 1.48(3) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.50(3) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C52B C53B 1.47(3) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.49(3) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
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
Yb1 C1 C2 Fe1 74.5(9) . . . . ?
Yb1 C1 C2 C3 131.8(12) . . . . ?
Yb1 C1 C5 Fe1 -73.8(9) . . . . ?
Yb1 C1 C5 C4 -131.6(13) . . . . ?
Yb1 C6 C7 Fe1 -75.5(9) . . . . ?
Yb1 C6 C7 C8 -131.8(12) . . . . ?
Yb1 C6 C10 Fe1 72.5(10) . . . . ?
Yb1 C6 C10 C9 129.8(13) . . . . ?
Yb1 C11 C12 Fe2 73.0(10) . . . . ?
Yb1 C11 C12 C13 130.3(13) . . . . ?
Yb1 C11 C15 Fe2 -75.1(9) . . . . ?
Yb1 C11 C15 C14 -132.4(12) . . . . ?
Yb1 C16 C17 Fe2 -76.0(9) . . . . ?
Yb1 C16 C17 C18 -133.5(12) . . . . ?
Yb1 C16 C20 Fe2 71.8(10) . . . . ?
Yb1 C16 C20 C19 128.5(13) . . . . ?
Yb1 C21 C22 Fe3 75.1(10) . . . . ?
Yb1 C21 C22 C23 133.5(13) . . . . ?
Yb1 C21 C25 Fe3 -75.2(9) . . . . ?
Yb1 C21 C25 C24 -136.5(12) . . . . ?
Yb1 C26 C27 Fe3 -77.5(9) . . . . ?
Yb1 C26 C27 C28 -134.4(12) . . . . ?
Yb1 C26 C30 Fe3 73.1(10) . . . . ?
Yb1 C26 C30 C29 132.0(13) . . . . ?
Fe1 C1 C2 C3 57.3(12) . . . . ?
Fe1 C1 C5 C4 -57.7(12) . . . . ?
Fe1 C2 C3 C4 58.8(12) . . . . ?
Fe1 C3 C4 C5 59.7(11) . . . . ?
Fe1 C4 C5 C1 58.0(12) . . . . ?
Fe1 C6 C7 C8 -56.3(12) . . . . ?
Fe1 C6 C10 C9 57.4(12) . . . . ?
Fe1 C7 C8 C9 -59.9(12) . . . . ?
Fe1 C8 C9 C10 -59.9(11) . . . . ?
Fe1 C9 C10 C6 -58.7(12) . . . . ?
Fe2 C11 C12 C13 57.2(12) . . . . ?
Fe2 C11 C15 C14 -57.3(11) . . . . ?
Fe2 C12 C13 C14 59.0(12) . . . . ?
Fe2 C13 C14 C15 60.6(11) . . . . ?
Fe2 C14 C15 C11 58.4(11) . . . . ?
Fe2 C16 C17 C18 -57.5(12) . . . . ?
Fe2 C16 C20 C19 56.8(12) . . . . ?
Fe2 C17 C18 C19 -59.2(12) . . . . ?
Fe2 C18 C19 C20 -60.9(12) . . . . ?
Fe2 C19 C20 C16 -58.6(12) . . . . ?
Fe3 C21 C22 C23 58.4(12) . . . . ?
Fe3 C21 C25 C24 -61.3(12) . . . . ?
Fe3 C22 C23 C24 61.2(12) . . . . ?
Fe3 C23 C24 C25 57.7(12) . . . . ?
Fe3 C24 C25 C21 62.6(12) . . . . ?
Fe3 C26 C27 C28 -56.9(12) . . . . ?
Fe3 C26 C30 C29 58.8(12) . . . . ?
Fe3 C27 C28 C29 -61.2(12) . . . . ?
Fe3 C28 C29 C30 -59.1(12) . . . . ?
Fe3 C29 C30 C26 -60.1(12) . . . . ?
O1 C31 C32 C33 -24(2) . . . . ?
O2 C35 C36 C37 -31.2(17) . . . . ?
C1 C2 C3 Fe1 -57.9(12) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C1 C5 Fe1 60.1(10) . . . . ?
C2 C1 C5 C4 2.4(18) . . . . ?
C2 C3 C4 Fe1 -59.1(12) . . . . ?
C2 C3 C4 C5 0.6(19) . . . . ?
C3 C4 C5 Fe1 -60.0(11) . . . . ?
C3 C4 C5 C1 -2.0(19) . . . . ?
C5 C1 C2 Fe1 -59.2(10) . . . . ?
C5 C1 C2 C3 -1.9(17) . . . . ?
C6 C7 C8 Fe1 57.4(12) . . . . ?
C6 C7 C8 C9 -2.5(19) . . . . ?
C7 C6 C10 Fe1 -60.1(10) . . . . ?
C7 C6 C10 C9 -2.8(18) . . . . ?
C7 C8 C9 Fe1 60.5(12) . . . . ?
C7 C8 C9 C10 0.6(19) . . . . ?
C8 C9 C10 Fe1 60.2(11) . . . . ?
C8 C9 C10 C6 1.5(19) . . . . ?
C10 C6 C7 Fe1 59.4(10) . . . . ?
C10 C6 C7 C8 3.1(18) . . . . ?
C11 C12 C13 Fe2 -58.0(12) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C12 C11 C15 Fe2 60.5(10) . . . . ?
C12 C11 C15 C14 3.2(17) . . . . ?
C12 C13 C14 Fe2 -59.5(12) . . . . ?
C12 C13 C14 C15 1.1(19) . . . . ?
C13 C14 C15 Fe2 -61.2(11) . . . . ?
C13 C14 C15 C11 -2.8(18) . . . . ?
C15 C11 C12 Fe2 -59.7(10) . . . . ?
C15 C11 C12 C13 -2.5(18) . . . . ?
C16 C17 C18 Fe2 59.3(12) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C16 C20 Fe2 -58.6(11) . . . . ?
C17 C16 C20 C19 -1.9(19) . . . . ?
C17 C18 C19 Fe2 59.5(12) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 Fe2 60.6(12) . . . . ?
C18 C19 C20 C16 2(2) . . . . ?
C20 C16 C17 Fe2 58.5(11) . . . . ?
C20 C16 C17 C18 1.0(19) . . . . ?
C21 C22 C23 Fe3 -60.1(12) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C21 C25 Fe3 58.4(11) . . . . ?
C22 C21 C25 C24 -2.9(18) . . . . ?
C22 C23 C24 Fe3 -60.5(11) . . . . ?
C22 C23 C24 C25 -2.9(19) . . . . ?
C23 C24 C25 Fe3 -58.8(12) . . . . ?
C23 C24 C25 C21 4(2) . . . . ?
C25 C21 C22 Fe3 -57.3(10) . . . . ?
C25 C21 C22 C23 1.1(19) . . . . ?
C26 C27 C28 Fe3 58.5(12) . . . . ?
C26 C27 C28 C29 -2.7(19) . . . . ?
C27 C26 C30 Fe3 -59.4(11) . . . . ?
C27 C26 C30 C29 -0.6(19) . . . . ?
C27 C28 C29 Fe3 61.4(12) . . . . ?
C27 C28 C29 C30 2.3(19) . . . . ?
C28 C29 C30 Fe3 59.1(12) . . . . ?
C28 C29 C30 C26 -1.1(19) . . . . ?
C30 C26 C27 Fe3 58.9(11) . . . . ?
C30 C26 C27 C28 2.0(18) . . . . ?
C31 O1 C34 C33 -38.2(19) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C32 C33 C34 O1 22(2) . . . . ?
C34 O1 C31 C32 38.7(18) . . . . ?
C35 O2 C38 C37 -32.2(16) . . . . ?
C35 C36 C37 C38 11.1(18) . . . . ?
C36 C37 C38 O2 12.7(17) . . . . ?
C38 O2 C35 C36 40.4(16) . . . . ?
Li1 O1 C31 C32 -95.9(18) . . . . ?
Li1 O1 C34 C33 97.8(18) . . . . ?
Li1 C6 C7 Fe1 -161.2(16) . . . . ?
Li1 C6 C7 C8 142.5(16) . . . . ?
Li1 C6 C10 Fe1 155.6(14) . . . . ?
Li1 C6 C10 C9 -147.1(15) . . . . ?
Li1 C16 C17 Fe2 -160.1(16) . . . . ?
Li1 C16 C17 C18 142.3(17) . . . . ?
Li1 C16 C20 Fe2 153.9(13) . . . . ?
Li1 C16 C20 C19 -149.3(15) . . . . ?
Li1 C26 C27 Fe3 -158.1(16) . . . . ?
Li1 C26 C27 C28 144.9(16) . . . . ?
Li1 C26 C30 Fe3 151.9(13) . . . . ?
Li1 C26 C30 C29 -149.2(14) . . . . ?
Li2 O2 C35 C36 -88.1(17) . . . . ?
Li2 O2 C38 C37 101.3(15) . . . . ?
Li2 C1 C2 Fe1 153.7(12) . . . . ?
Li2 C1 C2 C3 -149.0(14) . . . . ?
Li2 C1 C5 Fe1 -163.0(18) . . . . ?
Li2 C1 C5 C4 139.3(17) . . . . ?
Li2 C11 C12 Fe2 150.8(12) . . . . ?
Li2 C11 C12 C13 -152.0(14) . . . . ?
Li2 C11 C15 Fe2 -161.3(18) . . . . ?
Li2 C11 C15 C14 141.4(18) . . . . ?
Li2 C21 C22 Fe3 154.2(13) . . . . ?
Li2 C21 C22 C23 -147.4(15) . . . . ?
Li2 C21 C25 Fe3 -162.8(17) . . . . ?
Li2 C21 C25 C24 135.9(17) . . . . ?
Yb1B C1B C2B Fe1B 72.7(9) . . . . ?
Yb1B C1B C2B C3B 130.8(13) . . . . ?
Yb1B C1B C5B Fe1B -74.6(9) . . . . ?
Yb1B C1B C5B C4B -133.6(11) . . . . ?
Yb1B C6B C7B Fe1B -76.8(9) . . . . ?
Yb1B C6B C7B C8B -133.5(12) . . . . ?
Yb1B C6B C10B Fe1B 72.0(11) . . . . ?
Yb1B C6B C10B C9B 129.9(13) . . . . ?
Yb1B C11B C12B Fe2B 76.5(8) . . . . ?
Yb1B C11B C12B C13B 133.9(13) . . . . ?
Yb1B C11B C15B Fe2B -72.2(10) . . . . ?
Yb1B C11B C15B C14B -130.9(13) . . . . ?
Yb1B C16B C17B Fe2B -76.6(10) . . . . ?
Yb1B C16B C17B C18B -133.9(13) . . . . ?
Yb1B C16B C20B Fe2B 75.5(11) . . . . ?
Yb1B C16B C20B C19B 134.0(13) . . . . ?
Yb1B C21B C22B Fe3B 74.9(9) . . . . ?
Yb1B C21B C22B C23B 131.9(13) . . . . ?
Yb1B C21B C25B Fe3B -70.6(10) . . . . ?
Yb1B C21B C25B C24B -128.4(13) . . . . ?
Yb1B C26B C27B Fe3B -75.9(8) . . . . ?
Yb1B C26B C27B C28B -134.0(12) . . . . ?
Yb1B C26B C30B Fe3B 72.5(9) . . . . ?
Yb1B C26B C30B C29B 132.3(13) . . . . ?
Fe1B C1B C2B C3B 58.2(12) . . . . ?
Fe1B C1B C5B C4B -59.0(11) . . . . ?
Fe1B C2B C3B C4B 60.0(11) . . . . ?
Fe1B C3B C4B C5B 59.3(11) . . . . ?
Fe1B C4B C5B C1B 60.8(11) . . . . ?
Fe1B C6B C7B C8B -56.7(12) . . . . ?
Fe1B C6B C10B C9B 57.9(12) . . . . ?
Fe1B C7B C8B C9B -60.2(11) . . . . ?
Fe1B C8B C9B C10B -59.3(11) . . . . ?
Fe1B C9B C10B C6B -59.3(12) . . . . ?
Fe2B C11B C12B C13B 57.3(13) . . . . ?
Fe2B C11B C15B C14B -58.8(12) . . . . ?
Fe2B C12B C13B C14B 61.1(12) . . . . ?
Fe2B C13B C14B C15B 58.6(12) . . . . ?
Fe2B C14B C15B C11B 59.9(12) . . . . ?
Fe2B C16B C17B C18B -57.4(13) . . . . ?
Fe2B C16B C20B C19B 58.6(12) . . . . ?
Fe2B C17B C18B C19B -60.4(13) . . . . ?
Fe2B C18B C19B C20B -59.2(12) . . . . ?
Fe2B C19B C20B C16B -58.5(13) . . . . ?
Fe3B C21B C22B C23B 57.0(13) . . . . ?
Fe3B C21B C25B C24B -57.7(12) . . . . ?
Fe3B C22B C23B C24B 60.0(11) . . . . ?
Fe3B C23B C24B C25B 60.3(12) . . . . ?
Fe3B C24B C25B C21B 59.4(12) . . . . ?
Fe3B C26B C27B C28B -58.1(12) . . . . ?
Fe3B C26B C30B C29B 59.8(12) . . . . ?
Fe3B C27B C28B C29B -61.0(12) . . . . ?
Fe3B C28B C29B C30B -57.7(12) . . . . ?
Fe3B C29B C30B C26B -59.9(12) . . . . ?
O1B C31B C32B C33B -11(2) . . . . ?
O2B C35B C36B C37B 7.1(19) . . . . ?
C1B C2B C3B Fe1B -59.9(12) . . . . ?
C1B C2B C3B C4B 0.1(19) . . . . ?
C2B C1B C5B Fe1B 57.9(10) . . . . ?
C2B C1B C5B C4B -1.1(17) . . . . ?
C2B C3B C4B Fe1B -60.1(11) . . . . ?
C2B C3B C4B C5B -0.8(18) . . . . ?
C3B C4B C5B Fe1B -59.6(12) . . . . ?
C3B C4B C5B C1B 1.2(18) . . . . ?
C5B C1B C2B Fe1B -57.6(10) . . . . ?
C5B C1B C2B C3B 0.6(18) . . . . ?
C6B C7B C8B Fe1B 57.6(12) . . . . ?
C6B C7B C8B C9B -2.6(19) . . . . ?
C7B C6B C10B Fe1B -60.1(10) . . . . ?
C7B C6B C10B C9B -2.2(18) . . . . ?
C7B C8B C9B Fe1B 60.3(11) . . . . ?
C7B C8B C9B C10B 1.0(18) . . . . ?
C8B C9B C10B Fe1B 60.2(11) . . . . ?
C8B C9B C10B C6B 0.8(19) . . . . ?
C10B C6B C7B Fe1B 59.6(10) . . . . ?
C10B C6B C7B C8B 2.9(18) . . . . ?
C11B C12B C13B Fe2B -59.1(13) . . . . ?
C11B C12B C13B C14B 2(2) . . . . ?
C12B C11B C15B Fe2B 58.5(11) . . . . ?
C12B C11B C15B C14B -0.2(18) . . . . ?
C12B C13B C14B Fe2B -60.7(11) . . . . ?
C12B C13B C14B C15B -2.1(19) . . . . ?
C13B C14B C15B Fe2B -58.4(12) . . . . ?
C13B C14B C15B C11B 1(2) . . . . ?
C15B C11B C12B Fe2B -58.5(10) . . . . ?
C15B C11B C12B C13B -1.1(19) . . . . ?
C16B C17B C18B Fe2B 57.6(13) . . . . ?
C16B C17B C18B C19B -3(2) . . . . ?
C17B C16B C20B Fe2B -61.5(12) . . . . ?
C17B C16B C20B C19B -2.9(19) . . . . ?
C17B C18B C19B Fe2B 60.1(12) . . . . ?
C17B C18B C19B C20B 1(2) . . . . ?
C18B C19B C20B Fe2B 59.9(12) . . . . ?
C18B C19B C20B C16B 1(2) . . . . ?
C20B C16B C17B Fe2B 60.9(11) . . . . ?
C20B C16B C17B C18B 4(2) . . . . ?
C21B C22B C23B Fe3B -58.1(13) . . . . ?
C21B C22B C23B C24B 2(2) . . . . ?
C22B C21B C25B Fe3B 60.2(11) . . . . ?
C22B C21B C25B C24B 2.5(18) . . . . ?
C22B C23B C24B Fe3B -60.4(11) . . . . ?
C22B C23B C24B C25B -0.2(18) . . . . ?
C23B C24B C25B Fe3B -61.0(12) . . . . ?
C23B C24B C25B C21B -1.5(19) . . . . ?
C25B C21B C22B Fe3B -59.7(10) . . . . ?
C25B C21B C22B C23B -2.7(19) . . . . ?
C26B C27B C28B Fe3B 59.4(12) . . . . ?
C26B C27B C28B C29B -1.6(19) . . . . ?
C27B C26B C30B Fe3B -58.5(10) . . . . ?
C27B C26B C30B C29B 1.2(18) . . . . ?
C27B C28B C29B Fe3B 59.9(11) . . . . ?
C27B C28B C29B C30B 2.3(19) . . . . ?
C28B C29B C30B Fe3B 57.7(12) . . . . ?
C28B C29B C30B C26B -2.2(19) . . . . ?
C30B C26B C27B Fe3B 58.3(10) . . . . ?
C30B C26B C27B C28B 0.2(18) . . . . ?
C31B O1B C34B C33B -41.9(18) . . . . ?
C31B C32B C33B C34B -13(2) . . . . ?
C32B C33B C34B O1B 33.0(18) . . . . ?
C34B O1B C31B C32B 32.8(19) . . . . ?
C35B O2B C38B C37B 38.3(17) . . . . ?
C35B C36B C37B C38B 16.2(19) . . . . ?
C36B C37B C38B O2B -34.0(18) . . . . ?
C38B O2B C35B C36B -29.1(18) . . . . ?
Li1B O1B C31B C32B -107.6(19) . . . . ?
Li1B O1B C34B C33B 102.4(17) . . . . ?
Li1B C6B C7B Fe1B -163.7(18) . . . . ?
Li1B C6B C7B C8B 139.6(17) . . . . ?
Li1B C6B C10B Fe1B 153.9(13) . . . . ?
Li1B C6B C10B C9B -148.2(14) . . . . ?
Li1B C16B C17B Fe2B -163.1(17) . . . . ?
Li1B C16B C17B C18B 139.6(17) . . . . ?
Li1B C16B C20B Fe2B 153.9(12) . . . . ?
Li1B C16B C20B C19B -147.5(14) . . . . ?
Li1B C26B C27B Fe3B -160.6(17) . . . . ?
Li1B C26B C27B C28B 141.4(17) . . . . ?
Li1B C26B C30B Fe3B 153.8(13) . . . . ?
Li1B C26B C30B C29B -146.5(15) . . . . ?
Li2B O2B C35B C36B 107.2(17) . . . . ?
Li2B O2B C38B C37B -94.3(18) . . . . ?
Li2B C1B C2B Fe1B 151.4(12) . . . . ?
Li2B C1B C2B C3B -150.4(14) . . . . ?
Li2B C1B C5B Fe1B -162.6(18) . . . . ?
Li2B C1B C5B C4B 138.4(18) . . . . ?
Li2B C11B C12B Fe2B 152.0(12) . . . . ?
Li2B C11B C12B C13B -150.7(14) . . . . ?
Li2B C11B C15B Fe2B -166(2) . . . . ?
Li2B C11B C15B C14B 134.9(19) . . . . ?
Li2B C21B C22B Fe3B 151.1(12) . . . . ?
Li2B C21B C22B C23B -151.9(15) . . . . ?
Li2B C21B C25B Fe3B -166.2(19) . . . . ?
Li2B C21B C25B C24B 136.0(19) . . . . ?
O3 C39 C40 C41 15.4(18) . . . . ?
O4 C43 C44 C45 -25(2) . . . . ?
O5 C51 C52 C53 14(2) . . . . ?
O6 C47 C48 C49 -2(2) . . . . ?
C39 O3 C42 C41 -28.7(18) . . . . ?
C39 C40 C41 C42 -31.9(18) . . . . ?
C40 C41 C42 O3 37.4(18) . . . . ?
C42 O3 C39 C40 7.4(18) . . . . ?
C43 O4 C46 C45 16(2) . . . . ?
C43 C44 C45 C46 34(2) . . . . ?
C44 C45 C46 O4 -32(2) . . . . ?
C46 O4 C43 C44 5(2) . . . . ?
C47 O6 C50 C49 -32.5(18) . . . . ?
C47 C48 C49 C50 -17(2) . . . . ?
C48 C49 C50 O6 30.0(19) . . . . ?
C50 O6 C47 C48 21.2(18) . . . . ?
C51 O5 C54 C53 -5(2) . . . . ?
C51 C52 C53 C54 -17(3) . . . . ?
C52 C53 C54 O5 14(3) . . . . ?
C54 O5 C51 C52 -5(2) . . . . ?
Li3 O3 C39 C40 179.3(15) . . . . ?
Li3 O3 C42 C41 160.7(16) . . . . ?
Li3 O4 C43 C44 -167.2(16) . . . . ?
Li3 O4 C46 C45 -172.5(17) . . . . ?
Li3 O5 C51 C52 -178.2(17) . . . . ?
Li3 O5 C54 C53 167.6(18) . . . . ?
Li3 O6 C47 C48 -176.3(15) . . . . ?
Li3 O6 C50 C49 167.4(16) . . . . ?
O3B C39B C40B C41B -6(2) . . . . ?
O4B C43B C44B C45B 0(3) . . . . ?
O5B C47B C48B C49B -26.5(19) . . . . ?
O6B C51B C52B C53B -30(2) . . . . ?
C39B O3B C42B C41B 31(2) . . . . ?
C39B C40B C41B C42B 24(2) . . . . ?
C40B C41B C42B O3B -34(2) . . . . ?
C42B O3B C39B C40B -15(2) . . . . ?
C43B O4B C46B C45B -9(3) . . . . ?
C43B O4B Li3B O3B -12(3) . . . . ?
C43B O4B Li3B O5B -128(2) . . . . ?
C43B O4B Li3B O6B 110(3) . . . . ?
C43B C44B C45B C46B -5(3) . . . . ?
C44B C45B C46B O4B 9(3) . . . . ?
C46B O4B C43B C44B 5(3) . . . . ?
C46B O4B Li3B O3B 163(2) . . . . ?
C46B O4B Li3B O5B 47(3) . . . . ?
C46B O4B Li3B O6B -76(3) . . . . ?
C47B O5B C50B C49B 17.7(19) . . . . ?
C47B C48B C49B C50B 37(2) . . . . ?
C48B C49B C50B O5B -34(2) . . . . ?
C50B O5B C47B C48B 5.7(19) . . . . ?
C51B O6B C54B C53B 11(2) . . . . ?
C51B C52B C53B C54B 37(2) . . . . ?
C52B C53B C54B O6B -30(2) . . . . ?
C54B O6B C51B C52B 12(2) . . . . ?
Li3B O3B C39B C40B -172.9(17) . . . . ?
Li3B O3B C42B C41B -172.2(18) . . . . ?
Li3B O4B C43B C44B -180(2) . . . . ?
Li3B O4B C46B C45B 176(2) . . . . ?
Li3B O5B C47B C48B 166.8(17) . . . . ?
Li3B O5B C50B C49B -143.0(18) . . . . ?
Li3B O6B C51B C52B -169.8(18) . . . . ?
Li3B O6B C54B C53B -167.4(18) . . . . ?
