#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:32:23 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257384 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/76/1557647.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_1557647
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 Ho Li2 O2, C16 H32 Li O4'
_chemical_formula_sum            'C54 H72 Fe3 Ho Li3 O6'
_chemical_formula_weight         1170.41
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-02-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2020-02-26 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.383(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.3991(7)
_cell_length_b                   63.596(3)
_cell_length_c                   13.7285(8)
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      24.072
_cell_measurement_theta_min      2.299
_cell_volume                     9943.7(10)
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_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  0.0638
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.900
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            50971
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_min         2.184
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  0.3299
_exptl_absorpt_correction_T_min  0.2395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1232 before and 0.0752 after correction. The Ratio of minimum to maximum transmission is 0.7260. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       block
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.152
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         11711
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0848
_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)+217.6344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9407
_reflns_number_total             11711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01197e2.cif
_cod_data_source_block           mntpl045
_cod_depositor_comments
;Adding full bibliography for 1557647--1557656.cif.

 Adding full bibliography for 1557647--1557656.cif.
;
_cod_original_cell_volume        9943.8(10)
_cod_database_code               1557647
_shelx_shelxl_version_number     2017/1
_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   0.704
_shelx_estimated_absorpt_t_min   0.658
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O4E-Li3D \\sim O4D-Li3D
 with sigma of 0.01
 O4E-C46E \\sim O4D-C46D \\sim O4E-C43E \\sim O4D-C43D
 with sigma of 0.01
 C44E-C43E \\sim C44D-C43D \\sim C46D-C45D \\sim C46E-C45E
 with sigma of 0.01
 C45E-C44E \\sim C45D-C44D
 with sigma of 0.01
 C46-C45 \\sim C46-C45A \\sim C44-C43
 with sigma of 0.01
 C45-C44 \\sim C45A-C44
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O4D \\sim C43D \\sim C44D \\sim C45D \\sim C46D \\sim O4E \\sim C43E \\sim C44E
\\sim C45E \\sim C46E: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O5D \\sim C47D \\sim C48D \\sim C49D \\sim C50D: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(C22) = Uanis(C21) = Uanis(C25)
Uanis(C27) = Uanis(C26) = Uanis(C30)
Uanis(C15) = Uanis(C11) = Uanis(C12)
Uanis(C5) = Uanis(C1) = Uanis(C2)
Uanis(C20) = Uanis(C16) = Uanis(C17)
Uanis(C17D) = Uanis(C16D) = Uanis(C20D)
Uanis(C10D) = Uanis(C6D) = Uanis(C7D)
Uanis(C3D) = Uanis(C2D) = Uanis(C1D)
Uanis(C29D) = Uanis(C28D) = Uanis(C27D)
Uanis(O2) = Uanis(Li2)
Uanis(C45) = Uanis(C45A)
4. Rigid body (RIGU) restrains
 O4D, C43D, C44D, C45D, C46D, O4E, C43E, C44E, C45E, C46E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C47D, C48D, C49D, C50D, O5D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C22, C21, C25, C24, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30, C26, C27, C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C1, C5, C4, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C7, C10, C9, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(O4E)=Sof(C43E)=Sof(H43E)=Sof(H43F)=Sof(C44E)=Sof(H44G)=Sof(H44H)=
 Sof(C45E)=Sof(H45G)=Sof(H45H)=Sof(C46E)=Sof(H46G)=Sof(H46H)=1-FVAR(1)
 Sof(O4D)=Sof(C43D)=Sof(H43A)=Sof(H43B)=Sof(C44D)=Sof(H44A)=Sof(H44B)=
 Sof(C45D)=Sof(H45A)=Sof(H45B)=Sof(C46D)=Sof(H46A)=Sof(H46B)=FVAR(1)
 Sof(H44C)=Sof(H44D)=Sof(H46C)=Sof(H46D)=Sof(C45A)=Sof(H45C)=Sof(H45D)=1-FVAR(2)
 Sof(H44E)=Sof(H44F)=Sof(C45)=Sof(H45E)=Sof(H45F)=Sof(H46E)=Sof(H46F)=FVAR(2)
6.a 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), C31D(H31C,H31D),
 C32D(H32C,H32D), C33D(H33C,H33D), C34D(H34C,H34D), C35D(H35C,H35D), C36D(H36C,
 H36D), C37D(H37C,H37D), C38D(H38C,H38D), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43C,H43D), C44(H44E,H44F), C44(H44C,H44D),
  C45(H45E,H45F), C46(H46E,H46F), C46(H46C,H46D), C47(H47A,H47B), C48(H48A,
 H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C54(H54A,H54B), C39D(H39C,H39D), C40D(H40C,H40D), C41D(H41C,
 H41D), C42D(H42C,H42D), C43D(H43A,H43B), C44D(H44A,H44B), C45D(H45A,H45B),
 C46D(H46A,H46B), C43E(H43E,H43F), C44E(H44G,H44H), C45E(H45G,H45H), C46E(H46G,
 H46H), C47D(H47C,H47D), C48D(H48C,H48D), C49D(H49C,H49D), C50D(H50C,H50D),
 C51D(H51C,H51D), C52D(H52C,H52D), C53D(H53C,H53D), C54D(H54C,H54D), C45A(H45C,
 H45D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), 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),
 C2D(H2D), C3D(H3D), C4D(H4D), C5D(H5D), C7D(H7D), C8D(H8D), C9D(H9D),
 C10D(H10D), C12D(H12D), C13D(H13D), C14D(H14D), C15D(H15D), C17D(H17D),
 C18D(H18D), C19D(H19D), C20D(H20D), C22D(H22D), C23D(H23D), C24D(H24D),
 C25D(H25D), C27D(H27D), C28D(H28D), C29D(H29D), C30D(H30D)
;
_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
Ho1 Ho 0.56993(6) 0.67852(2) 0.76063(4) 0.01713(18) Uani 1 1 d . . . . .
Fe1 Fe 0.55366(17) 0.64478(3) 0.93094(13) 0.0193(5) Uani 1 1 d . . . . .
Fe2 Fe 0.34033(17) 0.69739(3) 0.64869(14) 0.0206(5) Uani 1 1 d . . . . .
Fe3 Fe 0.82675(17) 0.69631(3) 0.70381(14) 0.0207(5) Uani 1 1 d . . . . .
O1 O 0.5977(8) 0.62977(13) 0.5121(6) 0.025(2) Uani 1 1 d . . . . .
O2 O 0.5652(8) 0.73412(13) 0.9761(6) 0.024(2) Uani 1 1 d . . . . .
C1 C 0.5570(13) 0.6392(2) 0.7794(10) 0.027(2) Uani 1 1 d . U . . .
C2 C 0.6487(13) 0.6280(2) 0.8351(10) 0.027(2) Uani 1 1 d . U . . .
H2 H 0.730380 0.629570 0.825596 0.032 Uiso 1 1 calc R . . . .
C3 C 0.6001(13) 0.6145(2) 0.9060(10) 0.026(3) Uani 1 1 d . U . . .
H3 H 0.642776 0.605644 0.950473 0.031 Uiso 1 1 calc R . . . .
C4 C 0.4766(13) 0.6167(2) 0.8977(10) 0.026(3) Uani 1 1 d . U . . .
H4 H 0.421001 0.609746 0.935992 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4515(13) 0.6312(2) 0.8225(10) 0.027(2) Uani 1 1 d . U . . .
H5 H 0.374190 0.635297 0.801986 0.032 Uiso 1 1 calc R . . . .
C6 C 0.5691(13) 0.67744(19) 0.9444(9) 0.022(3) Uani 1 1 d . U . . .
C7 C 0.6641(13) 0.6659(2) 0.9963(10) 0.026(3) Uani 1 1 d . U . . .
H7 H 0.745062 0.667604 0.984311 0.031 Uiso 1 1 calc R . . . .
C8 C 0.6196(13) 0.6519(2) 1.0671(10) 0.030(4) Uani 1 1 d . U . . .
H8 H 0.664231 0.642761 1.109199 0.036 Uiso 1 1 calc R . . . .
C9 C 0.4961(12) 0.6542(2) 1.0622(10) 0.027(3) Uani 1 1 d . U . . .
H9 H 0.442151 0.646798 1.100610 0.032 Uiso 1 1 calc R . . . .
C10 C 0.4671(13) 0.6694(2) 0.9896(9) 0.024(3) Uani 1 1 d . U . . .
H10 H 0.389145 0.673765 0.972823 0.029 Uiso 1 1 calc R . . . .
C11 C 0.4458(12) 0.6724(2) 0.6055(9) 0.024(2) Uani 1 1 d . . . . .
C12 C 0.3244(12) 0.6666(2) 0.6065(10) 0.024(2) Uani 1 1 d . . . . .
H12 H 0.294481 0.655486 0.644255 0.029 Uiso 1 1 calc R . . . .
C13 C 0.2541(14) 0.6798(2) 0.5434(10) 0.037(4) Uani 1 1 d . . . . .
H13 H 0.171627 0.678707 0.531792 0.045 Uiso 1 1 calc R . . . .
C14 C 0.3290(14) 0.6949(2) 0.5007(11) 0.037(4) Uani 1 1 d . . . . .
H14 H 0.306257 0.705864 0.456998 0.044 Uiso 1 1 calc R . . . .
C15 C 0.4462(12) 0.6901(2) 0.5373(9) 0.024(2) Uani 1 1 d . . . . .
H15 H 0.514620 0.697439 0.519590 0.029 Uiso 1 1 calc R . . . .
C16 C 0.4128(12) 0.70587(19) 0.7860(10) 0.0232(19) Uani 1 1 d . U . . .
C17 C 0.2922(12) 0.6984(2) 0.7893(10) 0.0232(19) Uani 1 1 d . U . . .
H17 H 0.268485 0.686869 0.827576 0.028 Uiso 1 1 calc R . . . .
C18 C 0.2126(13) 0.7108(2) 0.7271(9) 0.028(3) Uani 1 1 d . U . . .
H18 H 0.130756 0.708580 0.715877 0.033 Uiso 1 1 calc R . . . .
C19 C 0.2816(13) 0.7267(2) 0.6868(10) 0.029(3) Uani 1 1 d . U . . .
H19 H 0.253731 0.737529 0.644139 0.034 Uiso 1 1 calc R . . . .
C20 C 0.4004(12) 0.7238(2) 0.7210(10) 0.0232(19) Uani 1 1 d . U . . .
H20 H 0.463674 0.732503 0.703261 0.028 Uiso 1 1 calc R . . . .
C21 C 0.7379(11) 0.6694(2) 0.6504(10) 0.0220(19) Uani 1 1 d . U . . .
C22 C 0.7750(11) 0.6831(2) 0.5731(10) 0.0220(19) Uani 1 1 d . U . . .
H22 H 0.723193 0.689246 0.525136 0.026 Uiso 1 1 calc R . . . .
C23 C 0.8990(12) 0.6862(2) 0.5779(10) 0.025(3) Uani 1 1 d . U . . .
H23 H 0.942794 0.694558 0.535116 0.030 Uiso 1 1 calc R . . . .
C24 C 0.9450(13) 0.6743(2) 0.6594(11) 0.032(4) Uani 1 1 d . U . . .
H24 H 1.025052 0.673242 0.680973 0.038 Uiso 1 1 calc R . . . .
C25 C 0.8475(11) 0.6643(2) 0.7018(10) 0.0220(19) Uani 1 1 d . U . . .
H25 H 0.853799 0.655421 0.757248 0.026 Uiso 1 1 calc R . . . .
C26 C 0.7033(12) 0.7095(2) 0.7957(9) 0.0220(19) Uani 1 1 d . U . . .
C27 C 0.7313(12) 0.7231(2) 0.7162(9) 0.0220(19) Uani 1 1 d . U . . .
H27 H 0.676225 0.728248 0.668176 0.026 Uiso 1 1 calc R . . . .
C28 C 0.8546(12) 0.7277(2) 0.7201(10) 0.026(3) Uani 1 1 d . U . . .
H28 H 0.893656 0.736605 0.676252 0.032 Uiso 1 1 calc R . . . .
C29 C 0.9077(13) 0.7170(2) 0.7990(11) 0.033(4) Uani 1 1 d . U . . .
H29 H 0.988702 0.717122 0.818256 0.040 Uiso 1 1 calc R . . . .
C30 C 0.8161(12) 0.7059(2) 0.8449(9) 0.0220(19) Uani 1 1 d . U . . .
H30 H 0.827935 0.697308 0.900927 0.026 Uiso 1 1 calc R . . . .
C31 C 0.4999(14) 0.6277(2) 0.4434(11) 0.039(4) Uani 1 1 d . . . . .
H31A H 0.425597 0.631151 0.474646 0.047 Uiso 1 1 calc R . . . .
H31B H 0.494677 0.613092 0.418364 0.047 Uiso 1 1 calc R . . . .
C32 C 0.5217(14) 0.6429(3) 0.3615(11) 0.044(4) Uani 1 1 d . . . . .
H32A H 0.479406 0.656270 0.370741 0.053 Uiso 1 1 calc R . . . .
H32B H 0.496454 0.636779 0.297597 0.053 Uiso 1 1 calc R . . . .
C33 C 0.6559(15) 0.6462(3) 0.3684(11) 0.047(5) Uani 1 1 d . . . . .
H33A H 0.692135 0.641814 0.307339 0.056 Uiso 1 1 calc R . . . .
H33B H 0.675163 0.661189 0.381024 0.056 Uiso 1 1 calc R . . . .
C34 C 0.6981(13) 0.6325(3) 0.4531(12) 0.046(5) Uani 1 1 d . . . . .
H34A H 0.726206 0.618811 0.429420 0.055 Uiso 1 1 calc R . . . .
H34B H 0.762894 0.639507 0.490905 0.055 Uiso 1 1 calc R . . . .
C35 C 0.5282(12) 0.7544(2) 0.9394(11) 0.030(4) Uani 1 1 d . . . . .
H35A H 0.499295 0.763241 0.992729 0.036 Uiso 1 1 calc R . . . .
H35B H 0.464586 0.752849 0.888619 0.036 Uiso 1 1 calc R . . . .
C36 C 0.6341(12) 0.7641(2) 0.8976(11) 0.032(4) Uani 1 1 d . . . . .
H36A H 0.632239 0.779584 0.903281 0.038 Uiso 1 1 calc R . . . .
H36B H 0.640251 0.760204 0.828102 0.038 Uiso 1 1 calc R . . . .
C37 C 0.7362(12) 0.7547(2) 0.9603(11) 0.030(4) Uani 1 1 d . . . . .
H37A H 0.797726 0.749063 0.918631 0.035 Uiso 1 1 calc R . . . .
H37B H 0.771629 0.765452 1.004481 0.035 Uiso 1 1 calc R . . . .
C38 C 0.6811(13) 0.7371(2) 1.0182(10) 0.026(4) Uani 1 1 d . . . . .
H38A H 0.727567 0.724024 1.013622 0.031 Uiso 1 1 calc R . . . .
H38B H 0.677524 0.741093 1.087743 0.031 Uiso 1 1 calc R . . . .
Li1 Li 0.584(2) 0.6482(4) 0.6254(18) 0.039(7) Uani 1 1 d . . . . .
Li2 Li 0.557(2) 0.7094(3) 0.8925(15) 0.024(2) Uani 1 1 d . . . . .
Ho1D Ho 1.15223(5) 0.56391(2) 0.21749(4) 0.01613(18) Uani 1 1 d . . . . .
Fe1D Fe 1.12101(17) 0.53104(3) 0.39292(13) 0.0195(5) Uani 1 1 d . . . . .
Fe2D Fe 0.92616(16) 0.58825(3) 0.12253(14) 0.0210(5) Uani 1 1 d . . . . .
Fe3D Fe 1.41174(16) 0.57271(3) 0.14528(13) 0.0175(5) Uani 1 1 d . . . . .
O1D O 1.1052(8) 0.51629(13) -0.0339(6) 0.022(2) Uani 1 1 d . . . . .
O2D O 1.1846(8) 0.62187(13) 0.4196(6) 0.022(2) Uani 1 1 d . . . . .
C1D C 1.0997(11) 0.52598(19) 0.2422(9) 0.0195(18) Uani 1 1 d . . . . .
C2D C 1.1759(12) 0.51062(19) 0.2904(9) 0.0195(18) Uani 1 1 d . . . . .
H2D H 1.254799 0.508289 0.273326 0.023 Uiso 1 1 calc R . . . .
C3D C 1.1219(11) 0.4994(2) 0.3652(9) 0.0195(18) Uani 1 1 d . . . . .
H3D H 1.157042 0.488905 0.405843 0.023 Uiso 1 1 calc R . . . .
C4D C 1.0044(11) 0.50702(19) 0.3680(9) 0.019(3) Uani 1 1 d . . . . .
H4D H 0.945757 0.502548 0.410680 0.023 Uiso 1 1 calc R . . . .
C5D C 0.9926(12) 0.5227(2) 0.2935(10) 0.025(3) Uani 1 1 d . . . . .
H5D H 0.921865 0.530219 0.279224 0.031 Uiso 1 1 calc R . . . .
C6D C 1.1777(12) 0.56260(19) 0.4023(9) 0.0203(19) Uani 1 1 d . . . . .
C7D C 1.2623(12) 0.54781(19) 0.4456(9) 0.0203(19) Uani 1 1 d . . . . .
H7D H 1.340467 0.546163 0.425442 0.024 Uiso 1 1 calc R . . . .
C8D C 1.2124(13) 0.5361(2) 0.5223(10) 0.029(4) Uani 1 1 d . . . . .
H8D H 1.250528 0.525707 0.561615 0.035 Uiso 1 1 calc R . . . .
C9D C 1.0957(14) 0.5431(2) 0.5284(9) 0.031(4) Uani 1 1 d . . . . .
H9D H 1.040607 0.538013 0.572830 0.037 Uiso 1 1 calc R . . . .
C10D C 1.0743(12) 0.55893(19) 0.4568(9) 0.0203(19) Uani 1 1 d . . . . .
H10D H 1.001822 0.566116 0.446366 0.024 Uiso 1 1 calc R . . . .
C11D C 1.0054(12) 0.5604(2) 0.0745(9) 0.023(3) Uani 1 1 d . . . . .
C12D C 0.8812(12) 0.5581(2) 0.0893(9) 0.020(3) Uani 1 1 d . . . . .
H12D H 0.849470 0.548188 0.132941 0.024 Uiso 1 1 calc R . . . .
C13D C 0.8118(13) 0.5722(2) 0.0310(10) 0.028(4) Uani 1 1 d . . . . .
H13D H 0.728641 0.573285 0.028627 0.033 Uiso 1 1 calc R . . . .
C14D C 0.8906(12) 0.5844(2) -0.0228(10) 0.027(4) Uani 1 1 d . . . . .
H14D H 0.870142 0.595280 -0.067584 0.032 Uiso 1 1 calc R . . . .
C15D C 1.0054(13) 0.5772(2) 0.0026(10) 0.030(4) Uani 1 1 d . . . . .
H15D H 1.074455 0.582769 -0.024227 0.036 Uiso 1 1 calc R . . . .
C16D C 1.0210(11) 0.59517(19) 0.2530(10) 0.0202(19) Uani 1 1 d . . . . .
C17D C 0.8968(11) 0.59309(19) 0.2667(10) 0.0202(19) Uani 1 1 d . . . . .
H17D H 0.862554 0.583175 0.308855 0.024 Uiso 1 1 calc R . . . .
C18D C 0.8322(12) 0.6081(2) 0.2078(10) 0.029(4) Uani 1 1 d . . . . .
H18D H 0.749494 0.610047 0.205909 0.035 Uiso 1 1 calc R . . . .
C19D C 0.9129(11) 0.61935(19) 0.1534(9) 0.018(3) Uani 1 1 d . . . . .
H19D H 0.895009 0.630014 0.106668 0.022 Uiso 1 1 calc R . . . .
C20D C 1.0271(11) 0.61168(19) 0.1818(10) 0.0202(19) Uani 1 1 d . . . . .
H20D H 1.098013 0.616833 0.156784 0.024 Uiso 1 1 calc R . . . .
C21D C 1.2944(11) 0.5489(2) 0.0993(9) 0.024(4) Uani 1 1 d . . . . .
C22D C 1.3394(12) 0.5612(2) 0.0193(10) 0.027(4) Uani 1 1 d . . . . .
H22D H 1.291184 0.568775 -0.026399 0.032 Uiso 1 1 calc R . . . .
C23D C 1.4634(11) 0.5604(2) 0.0178(10) 0.021(3) Uani 1 1 d . . . . .
H23D H 1.510946 0.567106 -0.028054 0.026 Uiso 1 1 calc R . . . .
C24D C 1.5035(12) 0.5477(2) 0.0971(9) 0.023(3) Uani 1 1 d . . . . .
H24D H 1.582842 0.544502 0.115349 0.027 Uiso 1 1 calc R . . . .
C25D C 1.4014(11) 0.5406(2) 0.1444(9) 0.019(3) Uani 1 1 d . . . . .
H25D H 1.403611 0.531492 0.199313 0.023 Uiso 1 1 calc R . . . .
C26D C 1.3172(12) 0.59117(19) 0.2416(9) 0.019(3) Uani 1 1 d . . . . .
C27D C 1.3576(11) 0.6033(2) 0.1601(10) 0.0217(19) Uani 1 1 d . . . . .
H27D H 1.308256 0.610877 0.115078 0.026 Uiso 1 1 calc R . . . .
C28D C 1.4840(11) 0.60211(19) 0.1576(10) 0.0217(19) Uani 1 1 d . . . . .
H28D H 1.531079 0.608703 0.110959 0.026 Uiso 1 1 calc R . . . .
C29D C 1.5252(12) 0.58957(19) 0.2357(9) 0.0217(19) Uani 1 1 d . . . . .
H29D H 1.604627 0.586162 0.252554 0.026 Uiso 1 1 calc R . . . .
C30D C 1.4220(12) 0.5829(2) 0.2853(10) 0.024(3) Uani 1 1 d . . . . .
H30D H 1.424302 0.573932 0.340831 0.029 Uiso 1 1 calc R . . . .
C31D C 1.0118(12) 0.5217(2) -0.1009(10) 0.031(4) Uani 1 1 d . . . . .
H31C H 0.953227 0.530586 -0.068970 0.038 Uiso 1 1 calc R . . . .
H31D H 0.972169 0.508930 -0.126984 0.038 Uiso 1 1 calc R . . . .
C32D C 1.0686(14) 0.5337(3) -0.1809(11) 0.041(4) Uani 1 1 d . . . . .
H32C H 1.074518 0.548840 -0.165484 0.049 Uiso 1 1 calc R . . . .
H32D H 1.024588 0.531849 -0.244090 0.049 Uiso 1 1 calc R . . . .
C33D C 1.1917(14) 0.5233(3) -0.1825(10) 0.039(4) Uani 1 1 d . . . . .
H33C H 1.197834 0.514108 -0.240330 0.047 Uiso 1 1 calc R . . . .
H33D H 1.254131 0.534098 -0.183499 0.047 Uiso 1 1 calc R . . . .
C34D C 1.2014(14) 0.5106(2) -0.0899(10) 0.038(4) Uani 1 1 d . . . . .
H34C H 1.198856 0.495378 -0.104871 0.046 Uiso 1 1 calc R . . . .
H34D H 1.276229 0.513738 -0.053637 0.046 Uiso 1 1 calc R . . . .
C35D C 1.0894(13) 0.6270(2) 0.4806(11) 0.034(4) Uani 1 1 d . . . . .
H35C H 1.118005 0.634975 0.538697 0.041 Uiso 1 1 calc R . . . .
H35D H 1.049700 0.614055 0.502312 0.041 Uiso 1 1 calc R . . . .
C36D C 1.0054(13) 0.6405(2) 0.4158(12) 0.041(4) Uani 1 1 d . . . . .
H36C H 0.947990 0.631589 0.378561 0.049 Uiso 1 1 calc R . . . .
H36D H 0.962497 0.650748 0.455162 0.049 Uiso 1 1 calc R . . . .
C37D C 1.0893(13) 0.6516(2) 0.3478(11) 0.037(4) Uani 1 1 d . . . . .
H37C H 1.060008 0.650446 0.279080 0.044 Uiso 1 1 calc R . . . .
H37D H 1.097430 0.666611 0.365089 0.044 Uiso 1 1 calc R . . . .
C38D C 1.2065(12) 0.6402(2) 0.3627(11) 0.030(4) Uani 1 1 d . . . . .
H38C H 1.237594 0.636194 0.299021 0.037 Uiso 1 1 calc R . . . .
H38D H 1.264492 0.649429 0.397220 0.037 Uiso 1 1 calc R . . . .
Li1D Li 1.1204(19) 0.5332(4) 0.0858(15) 0.022(5) Uani 1 1 d . . . . .
Li2D Li 1.1817(19) 0.5954(3) 0.3482(16) 0.021(5) Uani 1 1 d . . . . .
O3 O 0.1293(8) 0.67384(13) 0.9971(7) 0.026(2) Uani 1 1 d . . . . .
O4 O 0.0146(8) 0.69745(15) 1.1619(7) 0.033(3) Uani 1 1 d . . . . .
O5 O 0.2915(8) 0.69977(15) 1.1530(7) 0.035(3) Uani 1 1 d . . . . .
O6 O 0.1386(8) 0.72702(14) 1.0108(7) 0.031(2) Uani 1 1 d . . . . .
C39 C 0.1605(13) 0.6539(2) 1.0414(10) 0.031(4) Uani 1 1 d . . . . .
H39A H 0.104001 0.650160 1.091486 0.037 Uiso 1 1 calc R . . . .
H39B H 0.240046 0.654642 1.072952 0.037 Uiso 1 1 calc R . . . .
C40 C 0.1573(16) 0.6380(2) 0.9628(10) 0.042(4) Uani 1 1 d . . . . .
H40A H 0.108528 0.625870 0.980891 0.051 Uiso 1 1 calc R . . . .
H40B H 0.237563 0.632953 0.951032 0.051 Uiso 1 1 calc R . . . .
C41 C 0.1052(14) 0.6486(2) 0.8730(11) 0.037(4) Uani 1 1 d . . . . .
H41A H 0.041877 0.639959 0.841744 0.045 Uiso 1 1 calc R . . . .
H41B H 0.165786 0.651402 0.825015 0.045 Uiso 1 1 calc R . . . .
C42 C 0.0571(13) 0.6689(2) 0.9136(10) 0.030(4) Uani 1 1 d . . . . .
H42A H 0.060275 0.680319 0.864701 0.036 Uiso 1 1 calc R . . . .
H42B H -0.025449 0.667032 0.931628 0.036 Uiso 1 1 calc R . . . .
C43 C -0.0925(12) 0.6864(2) 1.1362(10) 0.035(4) Uani 1 1 d D . . . .
H43C H -0.076170 0.671417 1.122738 0.042 Uiso 1 1 calc R . . . .
H43D H -0.131814 0.692722 1.077613 0.042 Uiso 1 1 calc R . . . .
C44 C -0.1677(16) 0.6885(3) 1.2220(12) 0.073(6) Uani 1 1 d D . . . .
H44E H -0.251501 0.689573 1.200769 0.087 Uiso 0.77(7) 1 calc R . P A 1
H44F H -0.157565 0.676144 1.265694 0.087 Uiso 0.77(7) 1 calc R . P A 1
H44C H -0.237401 0.697155 1.204430 0.087 Uiso 0.23(7) 1 calc R . P A 2
H44D H -0.195104 0.674394 1.242010 0.087 Uiso 0.23(7) 1 calc R . P A 2
C45 C -0.1295(18) 0.7070(6) 1.270(3) 0.055(11) Uani 0.77(7) 1 d D . P A 1
H45E H -0.143939 0.706262 1.340583 0.066 Uiso 0.77(7) 1 calc R . P A 1
H45F H -0.170695 0.719471 1.242055 0.066 Uiso 0.77(7) 1 calc R . P A 1
C46 C -0.0011(12) 0.7082(2) 1.2536(11) 0.037(4) Uani 1 1 d D . . . .
H46E H 0.024957 0.722970 1.249701 0.044 Uiso 0.77(7) 1 calc R . P A 1
H46F H 0.044417 0.701101 1.307146 0.044 Uiso 0.77(7) 1 calc R . P A 1
H46C H -0.017388 0.723265 1.242103 0.044 Uiso 0.23(7) 1 calc R . P A 2
H46D H 0.070644 0.706880 1.296301 0.044 Uiso 0.23(7) 1 calc R . P A 2
C47 C 0.3870(12) 0.7132(2) 1.1213(12) 0.039(4) Uani 1 1 d . . . . .
H47A H 0.368919 0.728222 1.133257 0.046 Uiso 1 1 calc R . . . .
H47B H 0.398908 0.711294 1.050836 0.046 Uiso 1 1 calc R . . . .
C48 C 0.4962(13) 0.7065(2) 1.1812(10) 0.032(4) Uani 1 1 d . . . . .
H48A H 0.539700 0.695365 1.147878 0.038 Uiso 1 1 calc R . . . .
H48B H 0.549227 0.718605 1.194931 0.038 Uiso 1 1 calc R . . . .
C49 C 0.4438(14) 0.6985(3) 1.2725(11) 0.045(4) Uani 1 1 d . . . . .
H49A H 0.427604 0.710188 1.317717 0.054 Uiso 1 1 calc R . . . .
H49B H 0.496820 0.688278 1.306297 0.054 Uiso 1 1 calc R . . . .
C50 C 0.3313(12) 0.6881(2) 1.2362(10) 0.032(4) Uani 1 1 d . . . . .
H50A H 0.345879 0.673234 1.218363 0.038 Uiso 1 1 calc R . . . .
H50B H 0.272172 0.688390 1.287022 0.038 Uiso 1 1 calc R . . . .
C51 C 0.0444(13) 0.7412(2) 1.0292(12) 0.036(4) Uani 1 1 d . . . . .
H51A H 0.043384 0.744657 1.099541 0.043 Uiso 1 1 calc R . . . .
H51B H -0.032036 0.734875 1.008900 0.043 Uiso 1 1 calc R . . . .
C52 C 0.0661(13) 0.7610(2) 0.9699(11) 0.036(4) Uani 1 1 d . . . . .
H52A H 0.100434 0.772358 1.011661 0.044 Uiso 1 1 calc R . . . .
H52B H -0.007543 0.766211 0.937494 0.044 Uiso 1 1 calc R . . . .
C53 C 0.1534(13) 0.7537(2) 0.8947(10) 0.031(4) Uani 1 1 d . . . . .
H53A H 0.112164 0.747377 0.836851 0.037 Uiso 1 1 calc R . . . .
H53B H 0.203451 0.765385 0.873572 0.037 Uiso 1 1 calc R . . . .
C54 C 0.2240(11) 0.7375(2) 0.9509(10) 0.027(4) Uani 1 1 d . . . . .
H54A H 0.260300 0.727401 0.906314 0.033 Uiso 1 1 calc R . . . .
H54B H 0.286595 0.744252 0.992103 0.033 Uiso 1 1 calc R . . . .
Li3 Li 0.145(2) 0.6995(4) 1.0737(18) 0.037(7) Uani 1 1 d . . . . .
O3D O 0.4661(8) 0.56906(14) 0.6574(7) 0.031(2) Uani 1 1 d . . . . .
O5D O 0.6179(8) 0.53351(14) 0.7409(7) 0.031(2) Uani 1 1 d . U . . .
O6D O 0.6306(9) 0.54411(16) 0.5148(7) 0.041(3) Uani 1 1 d . . . . .
C39D C 0.4155(14) 0.5727(2) 0.7488(11) 0.040(4) Uani 1 1 d . . . . .
H39C H 0.461624 0.583312 0.786831 0.048 Uiso 1 1 calc R . . . .
H39D H 0.413469 0.559536 0.787158 0.048 Uiso 1 1 calc R . . . .
C40D C 0.2932(14) 0.5806(3) 0.7261(13) 0.047(5) Uani 1 1 d . . . . .
H40C H 0.236514 0.568793 0.721285 0.057 Uiso 1 1 calc R . . . .
H40D H 0.268204 0.590530 0.776762 0.057 Uiso 1 1 calc R . . . .
C41D C 0.3023(16) 0.5913(3) 0.6313(13) 0.058(5) Uani 1 1 d . . . . .
H41C H 0.297297 0.606687 0.639554 0.070 Uiso 1 1 calc R . . . .
H41D H 0.237960 0.586686 0.585463 0.070 Uiso 1 1 calc R . . . .
C42D C 0.4208(14) 0.5852(2) 0.5924(11) 0.043(4) Uani 1 1 d . . . . .
H42C H 0.411450 0.579764 0.524933 0.051 Uiso 1 1 calc R . . . .
H42D H 0.474297 0.597459 0.592790 0.051 Uiso 1 1 calc R . . . .
O4D O 0.745(2) 0.5740(5) 0.657(7) 0.047(4) Uani 0.34(2) 1 d D U P B 1
C43D C 0.731(3) 0.5949(7) 0.624(4) 0.047(4) Uani 0.34(2) 1 d D U P B 1
H43A H 0.687527 0.603275 0.671554 0.056 Uiso 0.34(2) 1 calc R . P B 1
H43B H 0.687948 0.595210 0.560461 0.056 Uiso 0.34(2) 1 calc R . P B 1
C44D C 0.849(3) 0.6030(7) 0.616(5) 0.049(4) Uani 0.34(2) 1 d D U P B 1
H44A H 0.866467 0.605919 0.547297 0.059 Uiso 0.34(2) 1 calc R . P B 1
H44B H 0.861046 0.616057 0.654722 0.059 Uiso 0.34(2) 1 calc R . P B 1
C45D C 0.920(4) 0.5866(6) 0.654(5) 0.050(4) Uani 0.34(2) 1 d D U P B 1
H45A H 0.935910 0.588695 0.725040 0.060 Uiso 0.34(2) 1 calc R . P B 1
H45B H 0.996121 0.586356 0.621937 0.060 Uiso 0.34(2) 1 calc R . P B 1
C46D C 0.859(3) 0.5668(7) 0.637(5) 0.048(4) Uani 0.34(2) 1 d D U P B 1
H46A H 0.863864 0.561863 0.569322 0.058 Uiso 0.34(2) 1 calc R . P B 1
H46B H 0.886427 0.555672 0.683065 0.058 Uiso 0.34(2) 1 calc R . P B 1
O4E O 0.7467(14) 0.5730(3) 0.670(4) 0.046(4) Uani 0.66(2) 1 d D U P B 2
C43E C 0.7513(19) 0.5950(4) 0.679(2) 0.050(4) Uani 0.66(2) 1 d D U P B 2
H43E H 0.707872 0.599462 0.736724 0.060 Uiso 0.66(2) 1 calc R . P B 2
H43F H 0.713277 0.601593 0.620640 0.060 Uiso 0.66(2) 1 calc R . P B 2
C44E C 0.8725(18) 0.6021(4) 0.690(2) 0.048(4) Uani 0.66(2) 1 d D U P B 2
H44G H 0.891096 0.611232 0.634514 0.057 Uiso 0.66(2) 1 calc R . P B 2
H44H H 0.883402 0.610355 0.750778 0.057 Uiso 0.66(2) 1 calc R . P B 2
C45E C 0.949(2) 0.5846(4) 0.693(2) 0.051(4) Uani 0.66(2) 1 d D U P B 2
H45G H 1.004875 0.585167 0.750628 0.061 Uiso 0.66(2) 1 calc R . P B 2
H45H H 0.993213 0.583308 0.633017 0.061 Uiso 0.66(2) 1 calc R . P B 2
C46E C 0.8628(18) 0.5681(4) 0.702(2) 0.048(4) Uani 0.66(2) 1 d D U P B 2
H46G H 0.888846 0.555789 0.664232 0.057 Uiso 0.66(2) 1 calc R . P B 2
H46H H 0.862093 0.563771 0.771204 0.057 Uiso 0.66(2) 1 calc R . P B 2
C47D C 0.5259(13) 0.5183(2) 0.7538(10) 0.033(3) Uani 1 1 d . U . . .
H47C H 0.544393 0.504859 0.721322 0.040 Uiso 1 1 calc R . . . .
H47D H 0.449864 0.523595 0.726258 0.040 Uiso 1 1 calc R . . . .
C48D C 0.5209(14) 0.5153(2) 0.8614(10) 0.037(3) Uani 1 1 d . U . . .
H48C H 0.471060 0.526117 0.890894 0.045 Uiso 1 1 calc R . . . .
H48D H 0.490436 0.501180 0.877312 0.045 Uiso 1 1 calc R . . . .
C49D C 0.6463(14) 0.5176(2) 0.8956(11) 0.039(3) Uani 1 1 d . U . . .
H49C H 0.689538 0.504240 0.888735 0.046 Uiso 1 1 calc R . . . .
H49D H 0.652506 0.522181 0.964533 0.046 Uiso 1 1 calc R . . . .
C50D C 0.6922(14) 0.5342(2) 0.8294(11) 0.039(3) Uani 1 1 d . U . . .
H50C H 0.688063 0.548250 0.860346 0.047 Uiso 1 1 calc R . . . .
H50D H 0.774925 0.531291 0.814706 0.047 Uiso 1 1 calc R . . . .
C51D C 0.6800(17) 0.5564(2) 0.4386(11) 0.051(5) Uani 1 1 d . . . . .
H51C H 0.763801 0.559542 0.454357 0.062 Uiso 1 1 calc R . . . .
H51D H 0.637150 0.569891 0.429829 0.062 Uiso 1 1 calc R . . . .
C52D C 0.6674(14) 0.5434(2) 0.3492(11) 0.041(4) Uani 1 1 d . . . . .
H52C H 0.732621 0.545994 0.305377 0.049 Uiso 1 1 calc R . . . .
H52D H 0.591917 0.546291 0.313396 0.049 Uiso 1 1 calc R . . . .
C53D C 0.6710(14) 0.5212(2) 0.3877(11) 0.040(4) Uani 1 1 d . . . . .
H53C H 0.630505 0.511375 0.341786 0.048 Uiso 1 1 calc R . . . .
H53D H 0.752791 0.516431 0.400631 0.048 Uiso 1 1 calc R . . . .
C54D C 0.6074(14) 0.5232(2) 0.4796(11) 0.038(4) Uani 1 1 d . . . . .
H54C H 0.522039 0.521138 0.466988 0.045 Uiso 1 1 calc R . . . .
H54D H 0.636100 0.512686 0.527909 0.045 Uiso 1 1 calc R . . . .
Li3D Li 0.612(2) 0.5552(4) 0.6431(18) 0.035(7) Uani 1 1 d D . . . .
C45A C -0.103(8) 0.698(2) 1.300(2) 0.055(11) Uani 0.23(7) 1 d D . P A 2
H45C H -0.075060 0.687247 1.348085 0.066 Uiso 0.23(7) 1 calc R . P A 2
H45D H -0.150611 0.708488 1.333158 0.066 Uiso 0.23(7) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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'
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 Ho1 Fe2 122.13(5) . . ?
Fe1 Ho1 Fe3 119.30(5) . . ?
Fe2 Ho1 Fe3 118.50(5) . . ?
C1 Ho1 Fe1 41.5(3) . . ?
C1 Ho1 Fe2 111.7(3) . . ?
C1 Ho1 Fe3 115.2(3) . . ?
C1 Ho1 C6 82.4(4) . . ?
C1 Ho1 C11 84.3(4) . . ?
C1 Ho1 C16 128.6(4) . . ?
C1 Ho1 C21 83.4(4) . . ?
C1 Ho1 C26 142.5(5) . . ?
C1 Ho1 Li1 50.4(7) . . ?
C1 Ho1 Li2 130.9(5) . . ?
C6 Ho1 Fe1 41.0(3) . . ?
C6 Ho1 Fe2 116.8(3) . . ?
C6 Ho1 Fe3 106.8(3) . . ?
C6 Ho1 C11 144.0(5) . . ?
C6 Ho1 C16 81.3(4) . . ?
C6 Ho1 C21 128.3(4) . . ?
C6 Ho1 Li1 132.4(7) . . ?
C6 Ho1 Li2 48.9(5) . . ?
C11 Ho1 Fe1 117.7(3) . . ?
C11 Ho1 Fe2 40.6(3) . . ?
C11 Ho1 Fe3 109.1(3) . . ?
C11 Ho1 C21 82.8(4) . . ?
C11 Ho1 Li1 49.9(6) . . ?
C11 Ho1 Li2 129.5(6) . . ?
C16 Ho1 Fe1 107.4(3) . . ?
C16 Ho1 Fe2 40.7(3) . . ?
C16 Ho1 Fe3 116.2(3) . . ?
C16 Ho1 C11 81.3(4) . . ?
C16 Ho1 C21 142.1(4) . . ?
C16 Ho1 Li1 130.6(7) . . ?
C16 Ho1 Li2 49.0(6) . . ?
C21 Ho1 Fe1 110.5(3) . . ?
C21 Ho1 Fe2 114.6(3) . . ?
C21 Ho1 Fe3 40.1(3) . . ?
C21 Ho1 Li1 50.4(6) . . ?
C21 Ho1 Li2 128.9(6) . . ?
C26 Ho1 Fe1 116.0(3) . . ?
C26 Ho1 Fe2 105.8(3) . . ?
C26 Ho1 Fe3 40.1(3) . . ?
C26 Ho1 C6 81.8(4) . . ?
C26 Ho1 C11 126.2(4) . . ?
C26 Ho1 C16 82.0(4) . . ?
C26 Ho1 C21 80.2(4) . . ?
C26 Ho1 Li1 129.8(6) . . ?
C26 Ho1 Li2 49.2(5) . . ?
Li1 Ho1 Fe1 91.8(6) . . ?
Li1 Ho1 Fe2 90.4(6) . . ?
Li1 Ho1 Fe3 90.3(5) . . ?
Li2 Ho1 Fe1 89.5(5) . . ?
Li2 Ho1 Fe2 89.0(5) . . ?
Li2 Ho1 Fe3 88.9(5) . . ?
Li2 Ho1 Li1 178.7(8) . . ?
C1 Fe1 Ho1 52.2(4) . . ?
C2 Fe1 Ho1 80.2(4) . . ?
C2 Fe1 C1 40.9(5) . . ?
C2 Fe1 C5 67.1(6) . . ?
C2 Fe1 C6 122.0(5) . . ?
C3 Fe1 Ho1 119.5(4) . . ?
C3 Fe1 C1 70.0(5) . . ?
C3 Fe1 C2 41.1(5) . . ?
C3 Fe1 C4 40.8(5) . . ?
C3 Fe1 C5 67.7(6) . . ?
C3 Fe1 C6 159.2(6) . . ?
C3 Fe1 C8 106.0(6) . . ?
C3 Fe1 C9 121.6(5) . . ?
C3 Fe1 C10 158.6(6) . . ?
C4 Fe1 Ho1 117.7(4) . . ?
C4 Fe1 C1 69.9(5) . . ?
C4 Fe1 C2 68.5(5) . . ?
C4 Fe1 C5 40.3(5) . . ?
C4 Fe1 C6 157.7(6) . . ?
C4 Fe1 C8 122.7(6) . . ?
C4 Fe1 C9 107.7(6) . . ?
C4 Fe1 C10 123.5(6) . . ?
C5 Fe1 Ho1 78.4(4) . . ?
C5 Fe1 C1 40.9(5) . . ?
C5 Fe1 C6 121.8(5) . . ?
C6 Fe1 Ho1 52.3(3) . . ?
C6 Fe1 C1 104.4(5) . . ?
C7 Fe1 Ho1 79.8(4) . . ?
C7 Fe1 C1 120.8(5) . . ?
C7 Fe1 C2 107.2(6) . . ?
C7 Fe1 C3 122.9(6) . . ?
C7 Fe1 C4 159.6(6) . . ?
C7 Fe1 C5 158.1(5) . . ?
C7 Fe1 C6 41.7(5) . . ?
C7 Fe1 C8 41.2(5) . . ?
C7 Fe1 C9 68.3(6) . . ?
C7 Fe1 C10 67.5(6) . . ?
C8 Fe1 Ho1 119.6(4) . . ?
C8 Fe1 C1 157.0(6) . . ?
C8 Fe1 C2 121.5(6) . . ?
C8 Fe1 C5 160.1(6) . . ?
C8 Fe1 C6 70.9(5) . . ?
C9 Fe1 Ho1 118.9(4) . . ?
C9 Fe1 C1 160.4(6) . . ?
C9 Fe1 C2 157.7(6) . . ?
C9 Fe1 C5 125.1(6) . . ?
C9 Fe1 C6 70.1(5) . . ?
C9 Fe1 C8 40.7(5) . . ?
C9 Fe1 C10 40.9(5) . . ?
C10 Fe1 Ho1 79.4(4) . . ?
C10 Fe1 C1 123.2(5) . . ?
C10 Fe1 C2 159.5(5) . . ?
C10 Fe1 C5 110.0(6) . . ?
C10 Fe1 C6 40.7(5) . . ?
C10 Fe1 C8 68.5(6) . . ?
C11 Fe2 Ho1 52.1(4) . . ?
C11 Fe2 C16 103.9(5) . . ?
C12 Fe2 Ho1 80.8(4) . . ?
C12 Fe2 C11 40.4(5) . . ?
C12 Fe2 C13 40.8(6) . . ?
C12 Fe2 C16 121.8(5) . . ?
C12 Fe2 C19 155.9(6) . . ?
C12 Fe2 C20 160.5(6) . . ?
C13 Fe2 Ho1 119.4(5) . . ?
C13 Fe2 C11 69.4(6) . . ?
C13 Fe2 C16 159.2(6) . . ?
C13 Fe2 C19 121.6(6) . . ?
C13 Fe2 C20 158.3(6) . . ?
C14 Fe2 Ho1 117.7(4) . . ?
C14 Fe2 C11 70.8(6) . . ?
C14 Fe2 C12 69.0(6) . . ?
C14 Fe2 C13 40.9(6) . . ?
C14 Fe2 C15 41.3(6) . . ?
C14 Fe2 C16 157.4(6) . . ?
C14 Fe2 C19 108.5(6) . . ?
C14 Fe2 C20 123.5(6) . . ?
C15 Fe2 Ho1 77.2(4) . . ?
C15 Fe2 C11 41.5(5) . . ?
C15 Fe2 C12 67.6(5) . . ?
C15 Fe2 C13 68.1(6) . . ?
C15 Fe2 C16 120.6(5) . . ?
C15 Fe2 C19 127.3(6) . . ?
C15 Fe2 C20 110.7(5) . . ?
C16 Fe2 Ho1 51.9(4) . . ?
C17 Fe2 Ho1 78.7(4) . . ?
C17 Fe2 C11 118.4(5) . . ?
C17 Fe2 C12 106.0(5) . . ?
C17 Fe2 C13 123.3(6) . . ?
C17 Fe2 C14 160.5(6) . . ?
C17 Fe2 C15 155.8(6) . . ?
C17 Fe2 C16 41.3(5) . . ?
C17 Fe2 C18 41.8(5) . . ?
C17 Fe2 C19 67.9(5) . . ?
C17 Fe2 C20 67.1(5) . . ?
C18 Fe2 Ho1 119.4(4) . . ?
C18 Fe2 C11 154.2(6) . . ?
C18 Fe2 C12 119.5(6) . . ?
C18 Fe2 C13 105.6(6) . . ?
C18 Fe2 C14 123.0(6) . . ?
C18 Fe2 C15 162.0(6) . . ?
C18 Fe2 C16 71.3(5) . . ?
C18 Fe2 C19 40.3(5) . . ?
C18 Fe2 C20 68.5(6) . . ?
C19 Fe2 Ho1 119.0(4) . . ?
C19 Fe2 C11 163.3(6) . . ?
C19 Fe2 C16 70.0(5) . . ?
C20 Fe2 Ho1 80.0(4) . . ?
C20 Fe2 C11 125.1(5) . . ?
C20 Fe2 C16 40.9(5) . . ?
C20 Fe2 C19 40.6(5) . . ?
C21 Fe3 Ho1 51.5(3) . . ?
C21 Fe3 C26 102.0(5) . . ?
C22 Fe3 Ho1 80.7(4) . . ?
C22 Fe3 C21 40.9(5) . . ?
C22 Fe3 C23 40.7(5) . . ?
C22 Fe3 C24 68.2(6) . . ?
C22 Fe3 C25 67.0(5) . . ?
C22 Fe3 C26 120.9(5) . . ?
C22 Fe3 C29 158.3(6) . . ?
C23 Fe3 Ho1 119.2(4) . . ?
C23 Fe3 C21 69.8(5) . . ?
C23 Fe3 C24 40.9(5) . . ?
C23 Fe3 C26 159.0(6) . . ?
C24 Fe3 Ho1 116.2(4) . . ?
C24 Fe3 C21 69.8(5) . . ?
C24 Fe3 C26 156.0(5) . . ?
C25 Fe3 Ho1 76.4(4) . . ?
C25 Fe3 C21 40.8(5) . . ?
C25 Fe3 C23 68.0(5) . . ?
C25 Fe3 C24 40.6(5) . . ?
C25 Fe3 C26 119.0(5) . . ?
C25 Fe3 C29 126.8(6) . . ?
C26 Fe3 Ho1 50.6(4) . . ?
C27 Fe3 Ho1 77.4(4) . . ?
C27 Fe3 C21 117.3(5) . . ?
C27 Fe3 C22 106.4(5) . . ?
C27 Fe3 C23 124.7(5) . . ?
C27 Fe3 C24 163.1(5) . . ?
C27 Fe3 C25 153.7(5) . . ?
C27 Fe3 C26 40.7(5) . . ?
C27 Fe3 C28 41.3(5) . . ?
C27 Fe3 C29 68.6(6) . . ?
C27 Fe3 C30 67.4(5) . . ?
C28 Fe3 Ho1 116.9(4) . . ?
C28 Fe3 C21 155.1(6) . . ?
C28 Fe3 C22 122.5(6) . . ?
C28 Fe3 C23 109.6(6) . . ?
C28 Fe3 C24 126.9(6) . . ?
C28 Fe3 C25 163.6(6) . . ?
C28 Fe3 C26 69.4(5) . . ?
C28 Fe3 C29 39.9(6) . . ?
C28 Fe3 C30 67.4(5) . . ?
C29 Fe3 Ho1 117.1(4) . . ?
C29 Fe3 C21 160.6(6) . . ?
C29 Fe3 C23 123.6(5) . . ?
C29 Fe3 C24 110.1(6) . . ?
C29 Fe3 C26 69.9(5) . . ?
C30 Fe3 Ho1 77.8(4) . . ?
C30 Fe3 C21 121.9(5) . . ?
C30 Fe3 C22 158.4(5) . . ?
C30 Fe3 C23 159.6(6) . . ?
C30 Fe3 C24 123.5(6) . . ?
C30 Fe3 C25 108.8(5) . . ?
C30 Fe3 C26 40.8(5) . . ?
C30 Fe3 C29 40.9(5) . . ?
C31 O1 C34 104.7(11) . . ?
C31 O1 Li1 119.4(11) . . ?
C34 O1 Li1 117.8(11) . . ?
C35 O2 Li2 120.7(10) . . ?
C38 O2 C35 105.9(10) . . ?
C38 O2 Li2 111.5(10) . . ?
Fe1 C1 Ho1 86.4(4) . . ?
Fe1 C1 Li1 154.4(9) . . ?
C2 C1 Ho1 119.6(9) . . ?
C2 C1 Fe1 66.8(7) . . ?
C2 C1 C5 101.8(12) . . ?
C2 C1 Li1 120.2(12) . . ?
C5 C1 Ho1 116.2(9) . . ?
C5 C1 Fe1 67.0(7) . . ?
C5 C1 Li1 128.7(12) . . ?
Li1 C1 Ho1 68.7(8) . . ?
Fe1 C2 H2 125.8 . . ?
C1 C2 Fe1 72.3(8) . . ?
C1 C2 H2 124.4 . . ?
C3 C2 Fe1 69.1(8) . . ?
C3 C2 C1 111.2(13) . . ?
C3 C2 H2 124.4 . . ?
Fe1 C3 H3 125.8 . . ?
C2 C3 Fe1 69.8(7) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 Fe1 69.7(8) . . ?
C4 C3 C2 107.3(12) . . ?
C4 C3 H3 126.3 . . ?
Fe1 C4 H4 125.4 . . ?
C3 C4 Fe1 69.5(8) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 Fe1 70.3(8) . . ?
C5 C4 C3 107.2(12) . . ?
C5 C4 H4 126.4 . . ?
Fe1 C5 H5 126.4 . . ?
C1 C5 Fe1 72.1(8) . . ?
C1 C5 H5 123.8 . . ?
C4 C5 Fe1 69.4(8) . . ?
C4 C5 C1 112.4(13) . . ?
C4 C5 H5 123.8 . . ?
Fe1 C6 Ho1 86.7(4) . . ?
Fe1 C6 Li2 154.6(9) . . ?
C7 C6 Ho1 117.7(9) . . ?
C7 C6 Fe1 66.7(7) . . ?
C7 C6 Li2 131.7(12) . . ?
C10 C6 Ho1 118.6(9) . . ?
C10 C6 Fe1 67.5(7) . . ?
C10 C6 C7 102.0(11) . . ?
C10 C6 Li2 116.0(11) . . ?
Li2 C6 Ho1 69.4(7) . . ?
Fe1 C7 H7 126.0 . . ?
C6 C7 Fe1 71.6(8) . . ?
C6 C7 H7 124.2 . . ?
C8 C7 Fe1 69.8(8) . . ?
C8 C7 C6 111.5(12) . . ?
C8 C7 H7 124.2 . . ?
Fe1 C8 H8 126.3 . . ?
C7 C8 Fe1 69.0(8) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 Fe1 69.5(8) . . ?
C9 C8 C7 106.5(13) . . ?
C9 C8 H8 126.8 . . ?
Fe1 C9 H9 126.0 . . ?
C8 C9 Fe1 69.8(8) . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.9(13) . . ?
C10 C9 Fe1 69.7(8) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 126.4 . . ?
C6 C10 Fe1 71.8(7) . . ?
C6 C10 H10 123.9 . . ?
C9 C10 Fe1 69.5(8) . . ?
C9 C10 C6 112.2(13) . . ?
C9 C10 H10 123.9 . . ?
Fe2 C11 Ho1 87.2(4) . . ?
Fe2 C11 Li1 155.2(9) . . ?
C12 C11 Ho1 122.5(9) . . ?
C12 C11 Fe2 68.0(8) . . ?
C12 C11 C15 103.4(12) . . ?
C12 C11 Li1 120.3(12) . . ?
C15 C11 Ho1 113.7(9) . . ?
C15 C11 Fe2 67.3(7) . . ?
C15 C11 Li1 126.4(12) . . ?
Li1 C11 Ho1 68.5(7) . . ?
Fe2 C12 H12 126.0 . . ?
C11 C12 Fe2 71.6(8) . . ?
C11 C12 H12 124.4 . . ?
C13 C12 Fe2 69.6(8) . . ?
C13 C12 C11 111.3(13) . . ?
C13 C12 H12 124.4 . . ?
Fe2 C13 H13 127.0 . . ?
C12 C13 Fe2 69.6(8) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 Fe2 69.2(8) . . ?
C14 C13 C12 108.3(13) . . ?
C14 C13 H13 125.9 . . ?
Fe2 C14 H14 125.2 . . ?
C13 C14 Fe2 69.9(8) . . ?
C13 C14 H14 127.0 . . ?
C13 C14 C15 106.1(13) . . ?
C15 C14 Fe2 69.5(8) . . ?
C15 C14 H14 127.0 . . ?
Fe2 C15 H15 126.7 . . ?
C11 C15 Fe2 71.2(7) . . ?
C11 C15 H15 124.5 . . ?
C14 C15 Fe2 69.2(8) . . ?
C14 C15 C11 111.0(13) . . ?
C14 C15 H15 124.5 . . ?
Fe2 C16 Ho1 87.4(4) . . ?
Fe2 C16 Li2 153.3(9) . . ?
C17 C16 Ho1 117.1(8) . . ?
C17 C16 Fe2 66.9(8) . . ?
C17 C16 Li2 134.8(11) . . ?
C20 C16 Ho1 120.4(9) . . ?
C20 C16 Fe2 67.9(8) . . ?
C20 C16 C17 101.9(12) . . ?
C20 C16 Li2 112.7(11) . . ?
Li2 C16 Ho1 69.1(7) . . ?
Fe2 C17 H17 126.6 . . ?
C16 C17 Fe2 71.9(7) . . ?
C16 C17 H17 124.0 . . ?
C18 C17 Fe2 69.2(7) . . ?
C18 C17 C16 112.0(12) . . ?
C18 C17 H17 124.0 . . ?
Fe2 C18 H18 124.9 . . ?
C17 C18 Fe2 69.0(7) . . ?
C17 C18 H18 127.0 . . ?
C19 C18 Fe2 70.7(8) . . ?
C19 C18 C17 105.9(13) . . ?
C19 C18 H18 127.0 . . ?
Fe2 C19 H19 127.2 . . ?
C18 C19 Fe2 69.0(8) . . ?
C18 C19 H19 125.8 . . ?
C18 C19 C20 108.3(13) . . ?
C20 C19 Fe2 69.6(8) . . ?
C20 C19 H19 125.8 . . ?
Fe2 C20 H20 126.5 . . ?
C16 C20 Fe2 71.2(8) . . ?
C16 C20 H20 124.1 . . ?
C19 C20 Fe2 69.8(8) . . ?
C19 C20 C16 111.8(12) . . ?
C19 C20 H20 124.1 . . ?
Fe3 C21 Ho1 88.4(4) . . ?
Fe3 C21 Li1 155.6(9) . . ?
C22 C21 Ho1 123.2(9) . . ?
C22 C21 Fe3 67.5(7) . . ?
C22 C21 Li1 120.1(12) . . ?
C25 C21 Ho1 114.6(9) . . ?
C25 C21 Fe3 67.5(7) . . ?
C25 C21 C22 102.6(11) . . ?
C25 C21 Li1 126.8(12) . . ?
Li1 C21 Ho1 67.9(7) . . ?
Fe3 C22 H22 126.0 . . ?
C21 C22 Fe3 71.7(8) . . ?
C21 C22 H22 124.2 . . ?
C23 C22 Fe3 69.7(8) . . ?
C23 C22 C21 111.6(12) . . ?
C23 C22 H22 124.2 . . ?
Fe3 C23 H23 125.9 . . ?
C22 C23 Fe3 69.5(7) . . ?
C22 C23 H23 126.5 . . ?
C22 C23 C24 107.1(12) . . ?
C24 C23 Fe3 69.8(8) . . ?
C24 C23 H23 126.5 . . ?
Fe3 C24 H24 126.1 . . ?
C23 C24 Fe3 69.4(7) . . ?
C23 C24 H24 126.7 . . ?
C25 C24 Fe3 69.4(7) . . ?
C25 C24 C23 106.7(12) . . ?
C25 C24 H24 126.7 . . ?
Fe3 C25 H25 126.0 . . ?
C21 C25 Fe3 71.7(7) . . ?
C21 C25 H25 124.0 . . ?
C24 C25 Fe3 69.9(8) . . ?
C24 C25 C21 112.0(12) . . ?
C24 C25 H25 124.0 . . ?
Fe3 C26 Ho1 89.3(4) . . ?
Fe3 C26 Li2 156.2(9) . . ?
C27 C26 Ho1 118.4(9) . . ?
C27 C26 Fe3 67.0(7) . . ?
C27 C26 C30 103.1(12) . . ?
C27 C26 Li2 131.7(11) . . ?
C30 C26 Ho1 119.0(9) . . ?
C30 C26 Fe3 67.3(7) . . ?
C30 C26 Li2 113.8(11) . . ?
Li2 C26 Ho1 69.2(7) . . ?
Fe3 C27 H27 124.9 . . ?
C26 C27 Fe3 72.3(8) . . ?
C26 C27 H27 125.0 . . ?
C28 C27 Fe3 69.4(7) . . ?
C28 C27 C26 110.1(13) . . ?
C28 C27 H27 125.0 . . ?
Fe3 C28 H28 126.1 . . ?
C27 C28 Fe3 69.3(7) . . ?
C27 C28 H28 125.6 . . ?
C29 C28 Fe3 70.6(8) . . ?
C29 C28 C27 108.8(12) . . ?
C29 C28 H28 125.6 . . ?
Fe3 C29 H29 126.0 . . ?
C28 C29 Fe3 69.5(8) . . ?
C28 C29 H29 126.8 . . ?
C28 C29 C30 106.4(13) . . ?
C30 C29 Fe3 69.3(7) . . ?
C30 C29 H29 126.8 . . ?
Fe3 C30 H30 125.6 . . ?
C26 C30 Fe3 71.9(7) . . ?
C26 C30 H30 124.2 . . ?
C29 C30 Fe3 69.8(8) . . ?
C29 C30 C26 111.6(12) . . ?
C29 C30 H30 124.2 . . ?
O1 C31 H31A 110.4 . . ?
O1 C31 H31B 110.4 . . ?
O1 C31 C32 106.4(12) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C31 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
C31 C32 C33 103.6(13) . . ?
H32A C32 H32B 109.0 . . ?
C33 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 C32 104.4(12) . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
O1 C34 C33 105.6(12) . . ?
O1 C34 H34A 110.6 . . ?
O1 C34 H34B 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.8 . . ?
O2 C35 H35A 110.6 . . ?
O2 C35 H35B 110.6 . . ?
O2 C35 C36 105.9(11) . . ?
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(11) . . ?
H36A C36 H36B 109.1 . . ?
C37 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C36 C37 H37A 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 C36 105.0(11) . . ?
C38 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
O2 C38 C37 106.3(11) . . ?
O2 C38 H38A 110.5 . . ?
O2 C38 H38B 110.5 . . ?
C37 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
O1 Li1 Ho1 170.8(14) . . ?
O1 Li1 C1 128.3(14) . . ?
O1 Li1 C11 113.6(13) . . ?
O1 Li1 C21 113.3(12) . . ?
C1 Li1 Ho1 60.9(6) . . ?
C1 Li1 C21 98.5(11) . . ?
C11 Li1 Ho1 61.6(7) . . ?
C11 Li1 C1 99.9(10) . . ?
C11 Li1 C21 98.6(12) . . ?
C21 Li1 Ho1 61.8(7) . . ?
O2 Li2 Ho1 171.2(11) . . ?
O2 Li2 C6 124.5(11) . . ?
O2 Li2 C16 119.9(12) . . ?
O2 Li2 C26 110.0(11) . . ?
C6 Li2 Ho1 61.7(6) . . ?
C6 Li2 C16 99.2(10) . . ?
C6 Li2 C26 99.4(10) . . ?
C16 Li2 Ho1 61.9(6) . . ?
C16 Li2 C26 99.6(10) . . ?
C26 Li2 Ho1 61.6(6) . . ?
Fe1D Ho1D Fe2D 120.09(5) . . ?
Fe3D Ho1D Fe1D 118.45(5) . . ?
Fe3D Ho1D Fe2D 121.44(5) . . ?
C1D Ho1D Fe1D 40.6(3) . . ?
C1D Ho1D Fe2D 108.9(3) . . ?
C1D Ho1D Fe3D 115.9(3) . . ?
C1D Ho1D C6D 81.5(4) . . ?
C1D Ho1D C11D 82.3(4) . . ?
C1D Ho1D C16D 125.3(4) . . ?
C1D Ho1D C21D 83.5(4) . . ?
C1D Ho1D C26D 143.9(4) . . ?
C1D Ho1D Li1D 50.5(5) . . ?
C1D Ho1D Li2D 130.2(5) . . ?
C6D Ho1D Fe1D 40.9(3) . . ?
C6D Ho1D Fe2D 118.3(3) . . ?
C6D Ho1D Fe3D 104.2(3) . . ?
C6D Ho1D C16D 83.0(4) . . ?
C6D Ho1D C26D 80.9(4) . . ?
C6D Ho1D Li1D 131.0(5) . . ?
C6D Ho1D Li2D 49.8(5) . . ?
C11D Ho1D Fe1D 115.6(3) . . ?
C11D Ho1D Fe2D 40.6(3) . . ?
C11D Ho1D Fe3D 111.3(3) . . ?
C11D Ho1D C6D 144.4(4) . . ?
C11D Ho1D C16D 81.0(4) . . ?
C11D Ho1D C26D 128.0(4) . . ?
C11D Ho1D Li1D 49.2(5) . . ?
C11D Ho1D Li2D 129.8(5) . . ?
C16D Ho1D Fe1D 106.2(3) . . ?
C16D Ho1D Fe2D 40.4(3) . . ?
C16D Ho1D Fe3D 118.7(3) . . ?
C16D Ho1D C26D 83.2(4) . . ?
C16D Ho1D Li1D 129.4(6) . . ?
C16D Ho1D Li2D 49.6(5) . . ?
C21D Ho1D Fe1D 109.2(3) . . ?
C21D Ho1D Fe2D 116.3(3) . . ?
C21D Ho1D Fe3D 40.8(3) . . ?
C21D Ho1D C6D 125.3(4) . . ?
C21D Ho1D C11D 83.7(4) . . ?
C21D Ho1D C16D 144.6(4) . . ?
C21D Ho1D C26D 81.5(4) . . ?
C21D Ho1D Li1D 50.4(5) . . ?
C21D Ho1D Li2D 129.9(5) . . ?
C26D Ho1D Fe1D 116.4(3) . . ?
C26D Ho1D Fe2D 107.2(3) . . ?
C26D Ho1D Fe3D 40.8(3) . . ?
C26D Ho1D Li1D 131.1(5) . . ?
C26D Ho1D Li2D 49.0(5) . . ?
Li1D Ho1D Fe1D 90.8(5) . . ?
Li1D Ho1D Fe2D 89.7(5) . . ?
Li1D Ho1D Fe3D 91.1(5) . . ?
Li1D Ho1D Li2D 178.9(7) . . ?
Li2D Ho1D Fe1D 89.9(5) . . ?
Li2D Ho1D Fe2D 89.3(5) . . ?
Li2D Ho1D Fe3D 89.2(5) . . ?
C1D Fe1D Ho1D 51.2(3) . . ?
C1D Fe1D C6D 103.2(5) . . ?
C2D Fe1D Ho1D 81.4(4) . . ?
C2D Fe1D C1D 41.0(5) . . ?
C2D Fe1D C3D 40.5(5) . . ?
C2D Fe1D C4D 67.9(5) . . ?
C2D Fe1D C6D 123.2(5) . . ?
C2D Fe1D C7D 108.6(5) . . ?
C2D Fe1D C8D 122.8(6) . . ?
C2D Fe1D C9D 158.3(6) . . ?
C2D Fe1D C10D 159.7(5) . . ?
C3D Fe1D Ho1D 119.8(4) . . ?
C3D Fe1D C1D 70.6(5) . . ?
C3D Fe1D C6D 160.4(5) . . ?
C3D Fe1D C8D 108.1(6) . . ?
C3D Fe1D C10D 158.3(5) . . ?
C4D Fe1D Ho1D 116.8(4) . . ?
C4D Fe1D C1D 70.9(5) . . ?
C4D Fe1D C3D 40.8(5) . . ?
C4D Fe1D C6D 156.3(5) . . ?
C4D Fe1D C8D 124.6(5) . . ?
C4D Fe1D C10D 122.5(5) . . ?
C5D Fe1D Ho1D 76.4(4) . . ?
C5D Fe1D C1D 41.1(5) . . ?
C5D Fe1D C2D 66.6(5) . . ?
C5D Fe1D C3D 68.1(5) . . ?
C5D Fe1D C4D 41.1(5) . . ?
C5D Fe1D C6D 120.0(5) . . ?
C5D Fe1D C7D 155.8(5) . . ?
C5D Fe1D C8D 162.1(6) . . ?
C5D Fe1D C9D 125.8(6) . . ?
C5D Fe1D C10D 108.6(6) . . ?
C6D Fe1D Ho1D 52.1(3) . . ?
C7D Fe1D Ho1D 79.4(3) . . ?
C7D Fe1D C1D 119.2(5) . . ?
C7D Fe1D C3D 124.8(5) . . ?
C7D Fe1D C4D 161.6(5) . . ?
C7D Fe1D C6D 41.0(5) . . ?
C7D Fe1D C8D 40.8(5) . . ?
C7D Fe1D C9D 67.7(6) . . ?
C7D Fe1D C10D 67.2(5) . . ?
C8D Fe1D Ho1D 118.5(4) . . ?
C8D Fe1D C1D 156.0(6) . . ?
C8D Fe1D C6D 69.7(5) . . ?
C8D Fe1D C10D 68.0(5) . . ?
C9D Fe1D Ho1D 117.5(4) . . ?
C9D Fe1D C1D 160.1(6) . . ?
C9D Fe1D C3D 122.7(5) . . ?
C9D Fe1D C4D 108.5(5) . . ?
C9D Fe1D C6D 69.0(5) . . ?
C9D Fe1D C8D 40.2(6) . . ?
C9D Fe1D C10D 40.6(5) . . ?
C10D Fe1D Ho1D 78.3(3) . . ?
C10D Fe1D C1D 122.1(5) . . ?
C10D Fe1D C6D 40.4(5) . . ?
C11D Fe2D Ho1D 51.6(3) . . ?
C12D Fe2D Ho1D 80.1(4) . . ?
C12D Fe2D C11D 40.9(5) . . ?
C12D Fe2D C13D 40.8(5) . . ?
C12D Fe2D C14D 68.1(5) . . ?
C12D Fe2D C15D 67.0(6) . . ?
C12D Fe2D C16D 120.4(5) . . ?
C12D Fe2D C17D 108.0(5) . . ?
C12D Fe2D C18D 125.1(5) . . ?
C13D Fe2D Ho1D 119.1(4) . . ?
C13D Fe2D C11D 70.1(5) . . ?
C13D Fe2D C16D 157.1(5) . . ?
C13D Fe2D C18D 108.8(6) . . ?
C14D Fe2D Ho1D 117.4(4) . . ?
C14D Fe2D C11D 70.2(5) . . ?
C14D Fe2D C13D 40.6(5) . . ?
C14D Fe2D C15D 40.7(5) . . ?
C14D Fe2D C16D 159.5(5) . . ?
C14D Fe2D C17D 159.0(5) . . ?
C14D Fe2D C18D 123.1(6) . . ?
C15D Fe2D Ho1D 77.8(4) . . ?
C15D Fe2D C11D 41.1(5) . . ?
C15D Fe2D C13D 67.9(6) . . ?
C15D Fe2D C16D 122.2(5) . . ?
C15D Fe2D C17D 158.6(6) . . ?
C15D Fe2D C18D 158.9(6) . . ?
C16D Fe2D Ho1D 51.9(3) . . ?
C16D Fe2D C11D 103.3(5) . . ?
C17D Fe2D Ho1D 80.9(4) . . ?
C17D Fe2D C11D 121.3(5) . . ?
C17D Fe2D C13D 123.0(5) . . ?
C17D Fe2D C16D 40.7(5) . . ?
C17D Fe2D C18D 41.0(5) . . ?
C18D Fe2D Ho1D 119.3(4) . . ?
C18D Fe2D C11D 159.4(5) . . ?
C18D Fe2D C16D 69.3(5) . . ?
C19D Fe2D Ho1D 116.6(4) . . ?
C19D Fe2D C11D 157.1(5) . . ?
C19D Fe2D C12D 161.1(5) . . ?
C19D Fe2D C13D 124.3(6) . . ?
C19D Fe2D C14D 108.0(5) . . ?
C19D Fe2D C15D 122.9(6) . . ?
C19D Fe2D C16D 70.0(5) . . ?
C19D Fe2D C17D 68.6(5) . . ?
C19D Fe2D C18D 40.3(5) . . ?
C19D Fe2D C20D 41.2(5) . . ?
C20D Fe2D Ho1D 76.2(4) . . ?
C20D Fe2D C11D 119.9(5) . . ?
C20D Fe2D C12D 156.3(5) . . ?
C20D Fe2D C13D 161.4(5) . . ?
C20D Fe2D C14D 124.6(5) . . ?
C20D Fe2D C15D 108.3(6) . . ?
C20D Fe2D C16D 40.7(5) . . ?
C20D Fe2D C17D 67.3(5) . . ?
C20D Fe2D C18D 67.7(5) . . ?
C21D Fe3D Ho1D 51.9(3) . . ?
C22D Fe3D Ho1D 81.5(4) . . ?
C22D Fe3D C21D 41.4(5) . . ?
C22D Fe3D C23D 40.9(5) . . ?
C22D Fe3D C24D 68.5(5) . . ?
C22D Fe3D C25D 67.1(5) . . ?
C22D Fe3D C26D 122.7(5) . . ?
C22D Fe3D C27D 108.4(6) . . ?
C22D Fe3D C28D 123.4(5) . . ?
C22D Fe3D C29D 158.3(5) . . ?
C22D Fe3D C30D 158.8(5) . . ?
C23D Fe3D Ho1D 120.3(4) . . ?
C23D Fe3D C21D 70.5(5) . . ?
C23D Fe3D C24D 40.8(5) . . ?
C23D Fe3D C25D 68.1(5) . . ?
C23D Fe3D C26D 159.3(5) . . ?
C23D Fe3D C27D 123.5(5) . . ?
C23D Fe3D C28D 107.1(5) . . ?
C23D Fe3D C29D 121.6(5) . . ?
C24D Fe3D Ho1D 117.3(4) . . ?
C24D Fe3D C21D 70.5(5) . . ?
C24D Fe3D C25D 41.1(5) . . ?
C24D Fe3D C26D 158.2(5) . . ?
C24D Fe3D C27D 159.4(5) . . ?
C24D Fe3D C28D 122.1(5) . . ?
C24D Fe3D C29D 106.6(5) . . ?
C25D Fe3D Ho1D 76.9(4) . . ?
C25D Fe3D C21D 40.7(5) . . ?
C25D Fe3D C26D 122.1(5) . . ?
C25D Fe3D C27D 158.2(5) . . ?
C25D Fe3D C28D 159.3(5) . . ?
C25D Fe3D C29D 124.0(5) . . ?
C26D Fe3D Ho1D 53.0(3) . . ?
C26D Fe3D C21D 104.8(5) . . ?
C27D Fe3D Ho1D 81.3(4) . . ?
C27D Fe3D C21D 121.5(5) . . ?
C27D Fe3D C26D 40.8(5) . . ?
C27D Fe3D C29D 68.3(5) . . ?
C28D Fe3D Ho1D 120.4(4) . . ?
C28D Fe3D C21D 158.8(5) . . ?
C28D Fe3D C26D 69.7(5) . . ?
C28D Fe3D C27D 41.3(5) . . ?
C28D Fe3D C29D 39.9(5) . . ?
C29D Fe3D Ho1D 118.0(4) . . ?
C29D Fe3D C21D 159.1(5) . . ?
C29D Fe3D C26D 69.8(5) . . ?
C30D Fe3D Ho1D 77.3(4) . . ?
C30D Fe3D C21D 121.7(5) . . ?
C30D Fe3D C23D 159.2(5) . . ?
C30D Fe3D C24D 123.3(5) . . ?
C30D Fe3D C25D 108.9(5) . . ?
C30D Fe3D C26D 40.1(5) . . ?
C30D Fe3D C27D 67.0(5) . . ?
C30D Fe3D C28D 67.9(5) . . ?
C30D Fe3D C29D 41.5(5) . . ?
C31D O1D Li1D 116.5(10) . . ?
C34D O1D C31D 106.7(10) . . ?
C34D O1D Li1D 123.5(11) . . ?
C35D O2D Li2D 119.4(10) . . ?
C38D O2D C35D 106.7(10) . . ?
C38D O2D Li2D 115.4(10) . . ?
Fe1D C1D Ho1D 88.1(4) . . ?
Fe1D C1D Li1D 155.6(9) . . ?
C2D C1D Ho1D 124.6(9) . . ?
C2D C1D Fe1D 67.1(7) . . ?
C2D C1D C5D 100.5(11) . . ?
C2D C1D Li1D 119.7(10) . . ?
C5D C1D Ho1D 114.4(9) . . ?
C5D C1D Fe1D 66.9(7) . . ?
C5D C1D Li1D 128.7(11) . . ?
Li1D C1D Ho1D 68.7(7) . . ?
Fe1D C2D H2D 126.3 . . ?
C1D C2D Fe1D 71.9(7) . . ?
C1D C2D H2D 123.2 . . ?
C3D C2D Fe1D 70.2(7) . . ?
C3D C2D C1D 113.6(12) . . ?
C3D C2D H2D 123.2 . . ?
Fe1D C3D H3D 126.1 . . ?
C2D C3D Fe1D 69.3(7) . . ?
C2D C3D H3D 126.6 . . ?
C2D C3D C4D 106.8(12) . . ?
C4D C3D Fe1D 69.6(7) . . ?
C4D C3D H3D 126.6 . . ?
Fe1D C4D H4D 126.1 . . ?
C3D C4D Fe1D 69.6(7) . . ?
C3D C4D H4D 127.0 . . ?
C3D C4D C5D 106.1(11) . . ?
C5D C4D Fe1D 68.9(7) . . ?
C5D C4D H4D 127.0 . . ?
Fe1D C5D H5D 126.2 . . ?
C1D C5D Fe1D 72.0(7) . . ?
C1D C5D H5D 123.5 . . ?
C4D C5D Fe1D 70.0(8) . . ?
C4D C5D C1D 113.0(12) . . ?
C4D C5D H5D 123.5 . . ?
Fe1D C6D Ho1D 87.0(4) . . ?
Fe1D C6D Li2D 152.3(9) . . ?
C7D C6D Ho1D 118.3(8) . . ?
C7D C6D Fe1D 66.8(7) . . ?
C7D C6D Li2D 136.2(11) . . ?
C10D C6D Ho1D 117.5(9) . . ?
C10D C6D Fe1D 67.9(7) . . ?
C10D C6D C7D 103.0(11) . . ?
C10D C6D Li2D 110.8(10) . . ?
Li2D C6D Ho1D 68.7(7) . . ?
Fe1D C7D H7D 125.1 . . ?
C6D C7D Fe1D 72.1(8) . . ?
C6D C7D H7D 124.5 . . ?
C8D C7D Fe1D 69.9(8) . . ?
C8D C7D C6D 111.1(12) . . ?
C8D C7D H7D 124.5 . . ?
Fe1D C8D H8D 125.9 . . ?
C7D C8D Fe1D 69.3(8) . . ?
C7D C8D H8D 126.6 . . ?
C9D C8D Fe1D 69.7(8) . . ?
C9D C8D C7D 106.8(12) . . ?
C9D C8D H8D 126.6 . . ?
Fe1D C9D H9D 125.4 . . ?
C8D C9D Fe1D 70.0(8) . . ?
C8D C9D H9D 125.8 . . ?
C8D C9D C10D 108.4(12) . . ?
C10D C9D Fe1D 70.3(7) . . ?
C10D C9D H9D 125.8 . . ?
Fe1D C10D H10D 126.1 . . ?
C6D C10D Fe1D 71.8(7) . . ?
C6D C10D H10D 124.7 . . ?
C9D C10D Fe1D 69.1(7) . . ?
C9D C10D C6D 110.7(12) . . ?
C9D C10D H10D 124.7 . . ?
Fe2D C11D Ho1D 87.8(4) . . ?
Fe2D C11D Li1D 155.9(9) . . ?
C12D C11D Ho1D 121.3(9) . . ?
C12D C11D Fe2D 66.9(7) . . ?
C12D C11D C15D 101.4(11) . . ?
C12D C11D Li1D 119.9(11) . . ?
C15D C11D Ho1D 116.2(9) . . ?
C15D C11D Fe2D 66.8(7) . . ?
C15D C11D Li1D 128.1(11) . . ?
Li1D C11D Ho1D 68.8(7) . . ?
Fe2D C12D H12D 125.5 . . ?
C11D C12D Fe2D 72.2(7) . . ?
C11D C12D H12D 123.8 . . ?
C13D C12D Fe2D 70.0(8) . . ?
C13D C12D C11D 112.4(12) . . ?
C13D C12D H12D 123.8 . . ?
Fe2D C13D H13D 126.5 . . ?
C12D C13D Fe2D 69.2(7) . . ?
C12D C13D H13D 126.6 . . ?
C14D C13D Fe2D 69.3(8) . . ?
C14D C13D C12D 106.8(12) . . ?
C14D C13D H13D 126.6 . . ?
Fe2D C14D H14D 125.4 . . ?
C13D C14D Fe2D 70.1(8) . . ?
C13D C14D H14D 126.4 . . ?
C15D C14D Fe2D 69.7(8) . . ?
C15D C14D C13D 107.3(12) . . ?
C15D C14D H14D 126.4 . . ?
Fe2D C15D H15D 126.0 . . ?
C11D C15D Fe2D 72.0(8) . . ?
C11D C15D H15D 123.9 . . ?
C14D C15D Fe2D 69.6(8) . . ?
C14D C15D C11D 112.1(13) . . ?
C14D C15D H15D 123.9 . . ?
Fe2D C16D Ho1D 87.6(4) . . ?
Fe2D C16D Li2D 153.1(9) . . ?
C17D C16D Ho1D 122.7(8) . . ?
C17D C16D Fe2D 67.6(8) . . ?
C17D C16D Li2D 136.0(11) . . ?
C20D C16D Ho1D 113.2(8) . . ?
C20D C16D Fe2D 67.1(8) . . ?
C20D C16D C17D 103.4(11) . . ?
C20D C16D Li2D 109.6(10) . . ?
Li2D C16D Ho1D 68.8(6) . . ?
Fe2D C17D H17D 125.3 . . ?
C16D C17D Fe2D 71.7(8) . . ?
C16D C17D H17D 124.8 . . ?
C18D C17D Fe2D 69.8(8) . . ?
C18D C17D C16D 110.4(11) . . ?
C18D C17D H17D 124.8 . . ?
Fe2D C18D H18D 127.3 . . ?
C17D C18D Fe2D 69.2(7) . . ?
C17D C18D H18D 126.1 . . ?
C19D C18D Fe2D 69.0(7) . . ?
C19D C18D C17D 107.9(12) . . ?
C19D C18D H18D 126.1 . . ?
Fe2D C19D H19D 124.8 . . ?
C18D C19D Fe2D 70.7(7) . . ?
C18D C19D H19D 126.6 . . ?
C18D C19D C20D 106.9(11) . . ?
C20D C19D Fe2D 69.5(7) . . ?
C20D C19D H19D 126.6 . . ?
Fe2D C20D H20D 125.8 . . ?
C16D C20D Fe2D 72.2(7) . . ?
C16D C20D H20D 124.3 . . ?
C19D C20D Fe2D 69.3(7) . . ?
C19D C20D C16D 111.4(11) . . ?
C19D C20D H20D 124.3 . . ?
Fe3D C21D Ho1D 87.2(4) . . ?
Fe3D C21D Li1D 154.8(8) . . ?
C22D C21D Ho1D 122.4(9) . . ?
C22D C21D Fe3D 66.5(8) . . ?
C22D C21D Li1D 121.2(11) . . ?
C25D C21D Ho1D 114.5(9) . . ?
C25D C21D Fe3D 67.6(7) . . ?
C25D C21D C22D 101.6(11) . . ?
C25D C21D Li1D 127.4(11) . . ?
Li1D C21D Ho1D 68.3(6) . . ?
Fe3D C22D H22D 125.7 . . ?
C21D C22D Fe3D 72.2(8) . . ?
C21D C22D H22D 124.0 . . ?
C23D C22D Fe3D 69.7(8) . . ?
C23D C22D C21D 112.0(12) . . ?
C23D C22D H22D 124.0 . . ?
Fe3D C23D H23D 126.2 . . ?
C22D C23D Fe3D 69.4(7) . . ?
C22D C23D H23D 126.3 . . ?
C22D C23D C24D 107.4(11) . . ?
C24D C23D Fe3D 69.7(7) . . ?
C24D C23D H23D 126.3 . . ?
Fe3D C24D H24D 125.4 . . ?
C23D C24D Fe3D 69.5(7) . . ?
C23D C24D H24D 126.7 . . ?
C23D C24D C25D 106.6(12) . . ?
C25D C24D Fe3D 70.0(7) . . ?
C25D C24D H24D 126.7 . . ?
Fe3D C25D H25D 127.2 . . ?
C21D C25D Fe3D 71.7(7) . . ?
C21D C25D H25D 123.9 . . ?
C24D C25D Fe3D 68.9(7) . . ?
C24D C25D C21D 112.3(12) . . ?
C24D C25D H25D 123.9 . . ?
Fe3D C26D Ho1D 86.2(4) . . ?
Fe3D C26D Li2D 152.2(8) . . ?
C27D C26D Ho1D 120.9(9) . . ?
C27D C26D Fe3D 67.9(7) . . ?
C27D C26D Li2D 135.0(11) . . ?
C30D C26D Ho1D 113.8(9) . . ?
C30D C26D Fe3D 67.2(7) . . ?
C30D C26D C27D 103.6(11) . . ?
C30D C26D Li2D 111.6(11) . . ?
Li2D C26D Ho1D 68.6(7) . . ?
Fe3D C27D H27D 126.1 . . ?
C26D C27D Fe3D 71.3(7) . . ?
C26D C27D H27D 125.0 . . ?
C28D C27D Fe3D 69.1(7) . . ?
C28D C27D C26D 109.9(12) . . ?
C28D C27D H27D 125.0 . . ?
Fe3D C28D H28D 125.8 . . ?
C27D C28D Fe3D 69.6(7) . . ?
C27D C28D H28D 125.8 . . ?
C29D C28D Fe3D 70.4(7) . . ?
C29D C28D C27D 108.3(12) . . ?
C29D C28D H28D 125.8 . . ?
Fe3D C29D H29D 126.7 . . ?
C28D C29D Fe3D 69.7(8) . . ?
C28D C29D H29D 127.0 . . ?
C28D C29D C30D 105.9(12) . . ?
C30D C29D Fe3D 68.1(7) . . ?
C30D C29D H29D 127.0 . . ?
Fe3D C30D H30D 124.7 . . ?
C26D C30D Fe3D 72.7(8) . . ?
C26D C30D C29D 112.2(12) . . ?
C26D C30D H30D 123.9 . . ?
C29D C30D Fe3D 70.3(8) . . ?
C29D C30D H30D 123.9 . . ?
O1D C31D H31C 110.7 . . ?
O1D C31D H31D 110.7 . . ?
O1D C31D C32D 105.2(11) . . ?
H31C C31D H31D 108.8 . . ?
C32D C31D H31C 110.7 . . ?
C32D C31D H31D 110.7 . . ?
C31D C32D H32C 111.3 . . ?
C31D C32D H32D 111.3 . . ?
C31D C32D C33D 102.3(12) . . ?
H32C C32D H32D 109.2 . . ?
C33D C32D H32C 111.3 . . ?
C33D C32D H32D 111.3 . . ?
C32D C33D H33C 110.9 . . ?
C32D C33D H33D 110.9 . . ?
H33C C33D H33D 108.9 . . ?
C34D C33D C32D 104.5(12) . . ?
C34D C33D H33C 110.9 . . ?
C34D C33D H33D 110.9 . . ?
O1D C34D C33D 106.9(12) . . ?
O1D C34D H34C 110.3 . . ?
O1D C34D H34D 110.3 . . ?
C33D C34D H34C 110.3 . . ?
C33D C34D H34D 110.3 . . ?
H34C C34D H34D 108.6 . . ?
O2D C35D H35C 110.8 . . ?
O2D C35D H35D 110.8 . . ?
O2D C35D C36D 104.9(11) . . ?
H35C C35D H35D 108.9 . . ?
C36D C35D H35C 110.8 . . ?
C36D C35D H35D 110.8 . . ?
C35D C36D H36C 111.2 . . ?
C35D C36D H36D 111.2 . . ?
H36C C36D H36D 109.2 . . ?
C37D C36D C35D 102.6(11) . . ?
C37D C36D H36C 111.2 . . ?
C37D C36D H36D 111.2 . . ?
C36D C37D H37C 110.7 . . ?
C36D C37D H37D 110.7 . . ?
H37C C37D H37D 108.8 . . ?
C38D C37D C36D 105.4(12) . . ?
C38D C37D H37C 110.7 . . ?
C38D C37D H37D 110.7 . . ?
O2D C38D C37D 106.7(11) . . ?
O2D C38D H38C 110.4 . . ?
O2D C38D H38D 110.4 . . ?
C37D C38D H38C 110.4 . . ?
C37D C38D H38D 110.4 . . ?
H38C C38D H38D 108.6 . . ?
O1D Li1D Ho1D 165.6(11) . . ?
O1D Li1D C1D 133.5(12) . . ?
O1D Li1D C11D 110.1(10) . . ?
O1D Li1D C21D 111.3(10) . . ?
C1D Li1D Ho1D 60.9(6) . . ?
C1D Li1D C21D 98.2(10) . . ?
C11D Li1D Ho1D 62.0(6) . . ?
C11D Li1D C1D 98.3(9) . . ?
C11D Li1D C21D 100.4(11) . . ?
C21D Li1D Ho1D 61.3(6) . . ?
O2D Li2D Ho1D 167.0(11) . . ?
O2D Li2D C6D 130.2(12) . . ?
O2D Li2D C16D 107.4(10) . . ?
O2D Li2D C26D 116.4(11) . . ?
C6D Li2D Ho1D 61.4(6) . . ?
C16D Li2D Ho1D 61.6(6) . . ?
C16D Li2D C6D 99.5(10) . . ?
C26D Li2D Ho1D 62.4(6) . . ?
C26D Li2D C6D 97.7(9) . . ?
C26D Li2D C16D 101.2(10) . . ?
C39 O3 Li3 119.6(11) . . ?
C42 O3 C39 105.7(10) . . ?
C42 O3 Li3 131.2(11) . . ?
C43 O4 C46 107.9(10) . . ?
C43 O4 Li3 122.5(11) . . ?
C46 O4 Li3 129.1(11) . . ?
C47 O5 Li3 117.9(11) . . ?
C50 O5 C47 109.2(10) . . ?
C50 O5 Li3 132.8(11) . . ?
C51 O6 C54 109.4(10) . . ?
C51 O6 Li3 120.1(11) . . ?
C54 O6 Li3 130.2(11) . . ?
O3 C39 H39A 110.3 . . ?
O3 C39 H39B 110.3 . . ?
O3 C39 C40 107.1(11) . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 H39A 110.3 . . ?
C40 C39 H39B 110.3 . . ?
C39 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
C39 C40 C41 106.9(12) . . ?
H40A C40 H40B 108.6 . . ?
C41 C40 H40A 110.3 . . ?
C41 C40 H40B 110.3 . . ?
C40 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
C40 C41 C42 102.4(11) . . ?
H41A C41 H41B 109.2 . . ?
C42 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
O3 C42 C41 106.2(11) . . ?
O3 C42 H42A 110.5 . . ?
O3 C42 H42B 110.5 . . ?
C41 C42 H42A 110.5 . . ?
C41 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
O4 C43 H43C 110.6 . . ?
O4 C43 H43D 110.6 . . ?
O4 C43 C44 105.9(12) . . ?
H43C C43 H43D 108.7 . . ?
C44 C43 H43C 110.6 . . ?
C44 C43 H43D 110.6 . . ?
C43 C44 H44E 110.7 . . ?
C43 C44 H44F 110.7 . . ?
C43 C44 H44C 109.8 . . ?
C43 C44 H44D 109.8 . . ?
H44E C44 H44F 108.8 . . ?
H44C C44 H44D 108.2 . . ?
C45 C44 C43 105.4(18) . . ?
C45 C44 H44E 110.7 . . ?
C45 C44 H44F 110.7 . . ?
C45A C44 C43 110(3) . . ?
C45A C44 H44C 109.8 . . ?
C45A C44 H44D 109.8 . . ?
C44 C45 H45E 110.8 . . ?
C44 C45 H45F 110.8 . . ?
C44 C45 C46 104.8(15) . . ?
H45E C45 H45F 108.9 . . ?
C46 C45 H45E 110.8 . . ?
C46 C45 H45F 110.8 . . ?
O4 C46 C45 105.5(14) . . ?
O4 C46 H46E 110.6 . . ?
O4 C46 H46F 110.6 . . ?
O4 C46 H46C 110.3 . . ?
O4 C46 H46D 110.3 . . ?
O4 C46 C45A 107(3) . . ?
C45 C46 H46E 110.6 . . ?
C45 C46 H46F 110.6 . . ?
H46E C46 H46F 108.8 . . ?
H46C C46 H46D 108.6 . . ?
C45A C46 H46C 110.3 . . ?
C45A C46 H46D 110.3 . . ?
O5 C47 H47A 110.5 . . ?
O5 C47 H47B 110.5 . . ?
O5 C47 C48 106.1(11) . . ?
H47A C47 H47B 108.7 . . ?
C48 C47 H47A 110.5 . . ?
C48 C47 H47B 110.5 . . ?
C47 C48 H48A 111.4 . . ?
C47 C48 H48B 111.4 . . ?
H48A C48 H48B 109.3 . . ?
C49 C48 C47 101.7(12) . . ?
C49 C48 H48A 111.4 . . ?
C49 C48 H48B 111.4 . . ?
C48 C49 H49A 111.0 . . ?
C48 C49 H49B 111.0 . . ?
C48 C49 C50 103.6(12) . . ?
H49A C49 H49B 109.0 . . ?
C50 C49 H49A 111.0 . . ?
C50 C49 H49B 111.0 . . ?
O5 C50 C49 105.8(11) . . ?
O5 C50 H50A 110.6 . . ?
O5 C50 H50B 110.6 . . ?
C49 C50 H50A 110.6 . . ?
C49 C50 H50B 110.6 . . ?
H50A C50 H50B 108.7 . . ?
O6 C51 H51A 110.4 . . ?
O6 C51 H51B 110.4 . . ?
O6 C51 C52 106.7(11) . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 H51A 110.4 . . ?
C52 C51 H51B 110.4 . . ?
C51 C52 H52A 111.1 . . ?
C51 C52 H52B 111.1 . . ?
C51 C52 C53 103.3(11) . . ?
H52A C52 H52B 109.1 . . ?
C53 C52 H52A 111.1 . . ?
C53 C52 H52B 111.1 . . ?
C52 C53 H53A 111.3 . . ?
C52 C53 H53B 111.3 . . ?
H53A C53 H53B 109.2 . . ?
C54 C53 C52 102.3(11) . . ?
C54 C53 H53A 111.3 . . ?
C54 C53 H53B 111.3 . . ?
O6 C54 C53 104.3(10) . . ?
O6 C54 H54A 110.9 . . ?
O6 C54 H54B 110.9 . . ?
C53 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
O3 Li3 O4 102.9(12) . . ?
O3 Li3 O5 111.4(13) . . ?
O3 Li3 O6 120.8(14) . . ?
O5 Li3 O4 108.0(13) . . ?
O6 Li3 O4 108.5(13) . . ?
O6 Li3 O5 104.6(12) . . ?
C39D O3D C42D 106.4(11) . . ?
C39D O3D Li3D 123.8(12) . . ?
C42D O3D Li3D 123.9(11) . . ?
C47D O5D C50D 108.6(10) . . ?
C47D O5D Li3D 124.1(11) . . ?
C50D O5D Li3D 124.3(11) . . ?
C51D O6D Li3D 121.9(11) . . ?
C54D O6D C51D 109.4(11) . . ?
C54D O6D Li3D 128.7(11) . . ?
O3D C39D H39C 110.5 . . ?
O3D C39D H39D 110.5 . . ?
O3D C39D C40D 106.1(13) . . ?
H39C C39D H39D 108.7 . . ?
C40D C39D H39C 110.5 . . ?
C40D C39D H39D 110.5 . . ?
C39D C40D H40C 111.0 . . ?
C39D C40D H40D 111.0 . . ?
H40C C40D H40D 109.0 . . ?
C41D C40D C39D 103.7(14) . . ?
C41D C40D H40C 111.0 . . ?
C41D C40D H40D 111.0 . . ?
C40D C41D H41C 110.4 . . ?
C40D C41D H41D 110.4 . . ?
C40D C41D C42D 106.8(14) . . ?
H41C C41D H41D 108.6 . . ?
C42D C41D H41C 110.4 . . ?
C42D C41D H41D 110.4 . . ?
O3D C42D C41D 105.2(12) . . ?
O3D C42D H42C 110.7 . . ?
O3D C42D H42D 110.7 . . ?
C41D C42D H42C 110.7 . . ?
C41D C42D H42D 110.7 . . ?
H42C C42D H42D 108.8 . . ?
C43D O4D C46D 109(4) . . ?
C43D O4D Li3D 118(3) . . ?
C46D O4D Li3D 120(3) . . ?
O4D C43D H43A 110.6 . . ?
O4D C43D H43B 110.6 . . ?
O4D C43D C44D 106(3) . . ?
H43A C43D H43B 108.7 . . ?
C44D C43D H43A 110.6 . . ?
C44D C43D H43B 110.6 . . ?
C43D C44D H44A 111.2 . . ?
C43D C44D H44B 111.2 . . ?
H44A C44D H44B 109.1 . . ?
C45D C44D C43D 103(4) . . ?
C45D C44D H44A 111.2 . . ?
C45D C44D H44B 111.2 . . ?
C44D C45D H45A 110.0 . . ?
C44D C45D H45B 110.0 . . ?
C44D C45D C46D 109(4) . . ?
H45A C45D H45B 108.4 . . ?
C46D C45D H45A 110.0 . . ?
C46D C45D H45B 110.0 . . ?
O4D C46D C45D 97(3) . . ?
O4D C46D H46A 112.3 . . ?
O4D C46D H46B 112.3 . . ?
C45D C46D H46A 112.3 . . ?
C45D C46D H46B 112.3 . . ?
H46A C46D H46B 109.9 . . ?
C43E O4E C46E 99.4(18) . . ?
C43E O4E Li3D 128.7(16) . . ?
C46E O4E Li3D 131.2(17) . . ?
O4E C43E H43E 109.6 . . ?
O4E C43E H43F 109.6 . . ?
O4E C43E C44E 110.3(17) . . ?
H43E C43E H43F 108.1 . . ?
C44E C43E H43E 109.6 . . ?
C44E C43E H43F 109.6 . . ?
C43E C44E H44G 109.6 . . ?
C43E C44E H44H 109.6 . . ?
H44G C44E H44H 108.1 . . ?
C45E C44E C43E 110.3(19) . . ?
C45E C44E H44G 109.6 . . ?
C45E C44E H44H 109.6 . . ?
C44E C45E H45G 112.0 . . ?
C44E C45E H45H 112.0 . . ?
C44E C45E C46E 98.7(19) . . ?
H45G C45E H45H 109.7 . . ?
C46E C45E H45G 112.0 . . ?
C46E C45E H45H 112.0 . . ?
O4E C46E C45E 116.4(19) . . ?
O4E C46E H46G 108.2 . . ?
O4E C46E H46H 108.2 . . ?
C45E C46E H46G 108.2 . . ?
C45E C46E H46H 108.2 . . ?
H46G C46E H46H 107.3 . . ?
O5D C47D H47C 110.7 . . ?
O5D C47D H47D 110.7 . . ?
O5D C47D C48D 105.3(12) . . ?
H47C C47D H47D 108.8 . . ?
C48D C47D H47C 110.7 . . ?
C48D C47D H47D 110.7 . . ?
C47D C48D H48C 111.2 . . ?
C47D C48D H48D 111.2 . . ?
H48C C48D H48D 109.1 . . ?
C49D C48D C47D 102.9(12) . . ?
C49D C48D H48C 111.2 . . ?
C49D C48D H48D 111.2 . . ?
C48D C49D H49C 111.1 . . ?
C48D C49D H49D 111.1 . . ?
C48D C49D C50D 103.5(13) . . ?
H49C C49D H49D 109.0 . . ?
C50D C49D H49C 111.1 . . ?
C50D C49D H49D 111.1 . . ?
O5D C50D C49D 106.1(12) . . ?
O5D C50D H50C 110.5 . . ?
O5D C50D H50D 110.5 . . ?
C49D C50D H50C 110.5 . . ?
C49D C50D H50D 110.5 . . ?
H50C C50D H50D 108.7 . . ?
O6D C51D H51C 110.6 . . ?
O6D C51D H51D 110.6 . . ?
O6D C51D C52D 105.6(13) . . ?
H51C C51D H51D 108.8 . . ?
C52D C51D H51C 110.6 . . ?
C52D C51D H51D 110.6 . . ?
C51D C52D H52C 111.1 . . ?
C51D C52D H52D 111.1 . . ?
C51D C52D C53D 103.5(12) . . ?
H52C C52D H52D 109.0 . . ?
C53D C52D H52C 111.1 . . ?
C53D C52D H52D 111.1 . . ?
C52D C53D H53C 111.3 . . ?
C52D C53D H53D 111.3 . . ?
H53C C53D H53D 109.2 . . ?
C54D C53D C52D 102.1(12) . . ?
C54D C53D H53C 111.3 . . ?
C54D C53D H53D 111.3 . . ?
O6D C54D C53D 106.0(12) . . ?
O6D C54D H54C 110.5 . . ?
O6D C54D H54D 110.5 . . ?
C53D C54D H54C 110.5 . . ?
C53D C54D H54D 110.5 . . ?
H54C C54D H54D 108.7 . . ?
O3D Li3D O5D 105.6(11) . . ?
O3D Li3D O6D 113.5(15) . . ?
O3D Li3D O4D 113.1(18) . . ?
O3D Li3D O4E 113.7(14) . . ?
O5D Li3D O4D 111(3) . . ?
O5D Li3D O4E 106.2(18) . . ?
O6D Li3D O5D 111.8(12) . . ?
O6D Li3D O4D 102(3) . . ?
O6D Li3D O4E 105.8(18) . . ?
C44 C45A C46 104.8(15) . . ?
C44 C45A H45C 110.8 . . ?
C44 C45A H45D 110.8 . . ?
C46 C45A H45C 110.8 . . ?
C46 C45A H45D 110.8 . . ?
H45C C45A H45D 108.9 . . ?
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
Ho1 Fe1 3.1846(19) . ?
Ho1 Fe2 3.212(2) . ?
Ho1 Fe3 3.263(2) . ?
Ho1 C1 2.520(13) . ?
Ho1 C6 2.524(12) . ?
Ho1 C11 2.538(14) . ?
Ho1 C16 2.531(13) . ?
Ho1 C21 2.555(13) . ?
Ho1 C26 2.523(13) . ?
Ho1 Li1 2.69(2) . ?
Ho1 Li2 2.68(2) . ?
Fe1 C1 2.113(13) . ?
Fe1 C2 2.039(13) . ?
Fe1 C3 2.029(13) . ?
Fe1 C4 2.032(13) . ?
Fe1 C5 2.044(14) . ?
Fe1 C6 2.092(12) . ?
Fe1 C7 2.026(14) . ?
Fe1 C8 2.036(15) . ?
Fe1 C9 2.032(14) . ?
Fe1 C10 2.034(13) . ?
Fe2 C11 2.094(13) . ?
Fe2 C12 2.046(14) . ?
Fe2 C13 2.047(14) . ?
Fe2 C14 2.036(14) . ?
Fe2 C15 2.040(13) . ?
Fe2 C16 2.097(14) . ?
Fe2 C17 2.029(13) . ?
Fe2 C18 2.033(13) . ?
Fe2 C19 2.056(13) . ?
Fe2 C20 2.052(13) . ?
Fe3 C21 2.102(13) . ?
Fe3 C22 2.046(13) . ?
Fe3 C23 2.049(12) . ?
Fe3 C24 2.054(14) . ?
Fe3 C25 2.047(13) . ?
Fe3 C26 2.103(12) . ?
Fe3 C27 2.032(13) . ?
Fe3 C28 2.034(13) . ?
Fe3 C29 2.048(14) . ?
Fe3 C30 2.040(12) . ?
O1 C31 1.436(17) . ?
O1 C34 1.441(17) . ?
O1 Li1 1.96(2) . ?
O2 C35 1.442(15) . ?
O2 C38 1.432(16) . ?
O2 Li2 1.94(2) . ?
C1 C2 1.45(2) . ?
C1 C5 1.454(19) . ?
C1 Li1 2.22(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.429(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.404(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.467(19) . ?
C6 C10 1.435(19) . ?
C6 Li2 2.16(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.430(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.414(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.420(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.432(19) . ?
C11 C15 1.464(18) . ?
C11 Li1 2.21(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.43(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.43(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.44(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.456(18) . ?
C16 C20 1.450(18) . ?
C16 Li2 2.17(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.450(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.409(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.427(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.449(18) . ?
C21 C25 1.446(18) . ?
C21 Li1 2.23(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.425(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.43(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.424(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.438(18) . ?
C26 C30 1.446(19) . ?
C26 Li2 2.17(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.435(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.39(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.428(18) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.51(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.54(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.51(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.490(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.539(19) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(18) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Ho1D Fe1D 3.2202(19) . ?
Ho1D Fe2D 3.234(2) . ?
Ho1D Fe3D 3.2078(19) . ?
Ho1D C1D 2.512(12) . ?
Ho1D C6D 2.543(13) . ?
Ho1D C11D 2.536(13) . ?
Ho1D C16D 2.547(12) . ?
Ho1D C21D 2.528(12) . ?
Ho1D C26D 2.569(12) . ?
Ho1D Li1D 2.68(2) . ?
Ho1D Li2D 2.70(2) . ?
Fe1D C1D 2.098(13) . ?
Fe1D C2D 2.033(12) . ?
Fe1D C3D 2.045(12) . ?
Fe1D C4D 2.045(13) . ?
Fe1D C5D 2.030(14) . ?
Fe1D C6D 2.111(13) . ?
Fe1D C7D 2.039(14) . ?
Fe1D C8D 2.047(14) . ?
Fe1D C9D 2.043(12) . ?
Fe1D C10D 2.059(12) . ?
Fe2D C11D 2.106(13) . ?
Fe2D C12D 2.034(12) . ?
Fe2D C13D 2.045(14) . ?
Fe2D C14D 2.034(14) . ?
Fe2D C15D 2.036(13) . ?
Fe2D C16D 2.100(14) . ?
Fe2D C17D 2.045(13) . ?
Fe2D C18D 2.053(13) . ?
Fe2D C19D 2.029(12) . ?
Fe2D C20D 2.031(13) . ?
Fe3D C21D 2.100(13) . ?
Fe3D C22D 2.023(14) . ?
Fe3D C23D 2.028(12) . ?
Fe3D C24D 2.030(13) . ?
Fe3D C25D 2.045(13) . ?
Fe3D C26D 2.100(13) . ?
Fe3D C27D 2.053(13) . ?
Fe3D C28D 2.047(13) . ?
Fe3D C29D 2.057(13) . ?
Fe3D C30D 2.027(13) . ?
O1D C31D 1.420(16) . ?
O1D C34D 1.411(16) . ?
O1D Li1D 1.96(2) . ?
O2D C35D 1.435(16) . ?
O2D C38D 1.432(15) . ?
O2D Li2D 1.95(2) . ?
C1D C2D 1.449(18) . ?
C1D C5D 1.451(18) . ?
C1D Li1D 2.22(2) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.411(17) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.426(17) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.431(18) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.456(18) . ?
C6D C10D 1.440(18) . ?
C6D Li2D 2.21(2) . ?
C7D H7D 0.9500 . ?
C7D C8D 1.425(18) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.41(2) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.422(18) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.447(18) . ?
C11D C15D 1.456(19) . ?
C11D Li1D 2.17(3) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.421(19) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.416(19) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.415(19) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.442(17) . ?
C16D C20D 1.438(18) . ?
C16D Li2D 2.21(3) . ?
C17D H17D 0.9500 . ?
C17D C18D 1.434(19) . ?
C18D H18D 0.9500 . ?
C18D C19D 1.406(18) . ?
C19D H19D 0.9500 . ?
C19D C20D 1.428(18) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.458(19) . ?
C21D C25D 1.444(18) . ?
C21D Li1D 2.22(3) . ?
C22D H22D 0.9500 . ?
C22D C23D 1.415(18) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.416(18) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.429(18) . ?
C25D H25D 0.9500 . ?
C26D C27D 1.449(18) . ?
C26D C30D 1.417(18) . ?
C26D Li2D 2.19(2) . ?
C27D H27D 0.9500 . ?
C27D C28D 1.445(18) . ?
C28D H28D 0.9500 . ?
C28D C29D 1.401(18) . ?
C29D H29D 0.9500 . ?
C29D C30D 1.449(18) . ?
C30D H30D 0.9500 . ?
C31D H31C 0.9900 . ?
C31D H31D 0.9900 . ?
C31D C32D 1.50(2) . ?
C32D H32C 0.9900 . ?
C32D H32D 0.9900 . ?
C32D C33D 1.55(2) . ?
C33D H33C 0.9900 . ?
C33D H33D 0.9900 . ?
C33D C34D 1.507(19) . ?
C34D H34C 0.9900 . ?
C34D H34D 0.9900 . ?
C35D H35C 0.9900 . ?
C35D H35D 0.9900 . ?
C35D C36D 1.54(2) . ?
C36D H36C 0.9900 . ?
C36D H36D 0.9900 . ?
C36D C37D 1.54(2) . ?
C37D H37C 0.9900 . ?
C37D H37D 0.9900 . ?
C37D C38D 1.524(19) . ?
C38D H38C 0.9900 . ?
C38D H38D 0.9900 . ?
O3 C39 1.445(15) . ?
O3 C42 1.418(16) . ?
O3 Li3 1.94(3) . ?
O4 C43 1.440(16) . ?
O4 C46 1.448(17) . ?
O4 Li3 1.96(3) . ?
O5 C47 1.466(16) . ?
O5 C50 1.422(17) . ?
O5 Li3 1.96(3) . ?
O6 C51 1.435(16) . ?
O6 C54 1.462(16) . ?
O6 Li3 1.95(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.476(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.50(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.519(18) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C44 1.491(16) . ?
C44 H44E 0.9900 . ?
C44 H44F 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C45 1.41(3) . ?
C44 C45A 1.41(3) . ?
C45 H45E 0.9900 . ?
C45 H45F 0.9900 . ?
C45 C46 1.492(16) . ?
C46 H46E 0.9900 . ?
C46 H46F 0.9900 . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
C46 C45A 1.492(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.52(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.501(19) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.51(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.525(19) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.537(19) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.498(19) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O3D C39D 1.422(16) . ?
O3D C42D 1.441(17) . ?
O3D Li3D 1.89(3) . ?
O5D C47D 1.444(16) . ?
O5D C50D 1.453(17) . ?
O5D Li3D 1.93(3) . ?
O6D C51D 1.441(17) . ?
O6D C54D 1.433(16) . ?
O6D Li3D 1.92(2) . ?
C39D H39C 0.9900 . ?
C39D H39D 0.9900 . ?
C39D C40D 1.50(2) . ?
C40D H40C 0.9900 . ?
C40D H40D 0.9900 . ?
C40D C41D 1.48(2) . ?
C41D H41C 0.9900 . ?
C41D H41D 0.9900 . ?
C41D C42D 1.52(2) . ?
C42D H42C 0.9900 . ?
C42D H42D 0.9900 . ?
O4D C43D 1.41(2) . ?
O4D C46D 1.41(2) . ?
O4D Li3D 1.94(3) . ?
C43D H43A 0.9900 . ?
C43D H43B 0.9900 . ?
C43D C44D 1.45(2) . ?
C44D H44A 0.9900 . ?
C44D H44B 0.9900 . ?
C44D C45D 1.41(3) . ?
C45D H45A 0.9900 . ?
C45D H45B 0.9900 . ?
C45D C46D 1.452(19) . ?
C46D H46A 0.9900 . ?
C46D H46B 0.9900 . ?
O4E C43E 1.405(19) . ?
O4E C46E 1.41(2) . ?
O4E Li3D 1.93(3) . ?
C43E H43E 0.9900 . ?
C43E H43F 0.9900 . ?
C43E C44E 1.454(19) . ?
C44E H44G 0.9900 . ?
C44E H44H 0.9900 . ?
C44E C45E 1.41(3) . ?
C45E H45G 0.9900 . ?
C45E H45H 0.9900 . ?
C45E C46E 1.450(19) . ?
C46E H46G 0.9900 . ?
C46E H46H 0.9900 . ?
C47D H47C 0.9900 . ?
C47D H47D 0.9900 . ?
C47D C48D 1.493(19) . ?
C48D H48C 0.9900 . ?
C48D H48D 0.9900 . ?
C48D C49D 1.49(2) . ?
C49D H49C 0.9900 . ?
C49D H49D 0.9900 . ?
C49D C50D 1.50(2) . ?
C50D H50C 0.9900 . ?
C50D H50D 0.9900 . ?
C51D H51C 0.9900 . ?
C51D H51D 0.9900 . ?
C51D C52D 1.48(2) . ?
C52D H52C 0.9900 . ?
C52D H52D 0.9900 . ?
C52D C53D 1.51(2) . ?
C53D H53C 0.9900 . ?
C53D H53D 0.9900 . ?
C53D C54D 1.49(2) . ?
C54D H54C 0.9900 . ?
C54D H54D 0.9900 . ?
C45A H45C 0.9900 . ?
C45A H45D 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
Ho1 C1 C2 Fe1 71.2(8) . . . . ?
Ho1 C1 C2 C3 129.5(10) . . . . ?
Ho1 C1 C5 Fe1 -73.4(7) . . . . ?
Ho1 C1 C5 C4 -131.2(10) . . . . ?
Ho1 C6 C7 Fe1 -72.7(7) . . . . ?
Ho1 C6 C7 C8 -131.2(10) . . . . ?
Ho1 C6 C10 Fe1 72.7(7) . . . . ?
Ho1 C6 C10 C9 130.6(10) . . . . ?
Ho1 C11 C12 Fe2 71.4(8) . . . . ?
Ho1 C11 C12 C13 129.9(10) . . . . ?
Ho1 C11 C15 Fe2 -76.1(6) . . . . ?
Ho1 C11 C15 C14 -133.9(10) . . . . ?
Ho1 C16 C17 Fe2 -74.1(7) . . . . ?
Ho1 C16 C17 C18 -131.7(9) . . . . ?
Ho1 C16 C20 Fe2 72.8(8) . . . . ?
Ho1 C16 C20 C19 130.8(10) . . . . ?
Ho1 C21 C22 Fe3 72.1(8) . . . . ?
Ho1 C21 C22 C23 130.6(10) . . . . ?
Ho1 C21 C25 Fe3 -77.2(7) . . . . ?
Ho1 C21 C25 C24 -135.6(9) . . . . ?
Ho1 C26 C27 Fe3 -75.8(7) . . . . ?
Ho1 C26 C27 C28 -135.2(9) . . . . ?
Ho1 C26 C30 Fe3 75.6(7) . . . . ?
Ho1 C26 C30 C29 134.3(10) . . . . ?
Fe1 C1 C2 C3 58.3(9) . . . . ?
Fe1 C1 C5 C4 -57.8(10) . . . . ?
Fe1 C2 C3 C4 59.8(9) . . . . ?
Fe1 C3 C4 C5 60.5(9) . . . . ?
Fe1 C4 C5 C1 59.3(9) . . . . ?
Fe1 C6 C7 C8 -58.4(10) . . . . ?
Fe1 C6 C10 C9 57.8(9) . . . . ?
Fe1 C7 C8 C9 -59.7(10) . . . . ?
Fe1 C8 C9 C10 -59.5(9) . . . . ?
Fe1 C9 C10 C6 -59.2(9) . . . . ?
Fe2 C11 C12 C13 58.4(10) . . . . ?
Fe2 C11 C15 C14 -57.8(10) . . . . ?
Fe2 C12 C13 C14 58.5(10) . . . . ?
Fe2 C13 C14 C15 60.4(9) . . . . ?
Fe2 C14 C15 C11 59.1(9) . . . . ?
Fe2 C16 C17 C18 -57.7(9) . . . . ?
Fe2 C16 C20 C19 58.0(9) . . . . ?
Fe2 C17 C18 C19 -61.4(9) . . . . ?
Fe2 C18 C19 C20 -58.6(9) . . . . ?
Fe2 C19 C20 C16 -58.9(9) . . . . ?
Fe3 C21 C22 C23 58.5(9) . . . . ?
Fe3 C21 C25 C24 -58.4(10) . . . . ?
Fe3 C22 C23 C24 59.9(9) . . . . ?
Fe3 C23 C24 C25 59.7(9) . . . . ?
Fe3 C24 C25 C21 59.4(9) . . . . ?
Fe3 C26 C27 C28 -59.4(9) . . . . ?
Fe3 C26 C30 C29 58.7(9) . . . . ?
Fe3 C27 C28 C29 -59.7(9) . . . . ?
Fe3 C28 C29 C30 -59.7(9) . . . . ?
Fe3 C29 C30 C26 -59.9(9) . . . . ?
O1 C31 C32 C33 22.7(16) . . . . ?
O2 C35 C36 C37 -30.2(14) . . . . ?
C1 C2 C3 Fe1 -60.2(9) . . . . ?
C1 C2 C3 C4 -0.3(15) . . . . ?
C2 C1 C5 Fe1 58.2(8) . . . . ?
C2 C1 C5 C4 0.5(14) . . . . ?
C2 C3 C4 Fe1 -59.9(9) . . . . ?
C2 C3 C4 C5 0.6(15) . . . . ?
C3 C4 C5 Fe1 -60.0(9) . . . . ?
C3 C4 C5 C1 -0.7(15) . . . . ?
C5 C1 C2 Fe1 -58.4(8) . . . . ?
C5 C1 C2 C3 -0.1(14) . . . . ?
C6 C7 C8 Fe1 59.5(9) . . . . ?
C6 C7 C8 C9 -0.2(16) . . . . ?
C7 C6 C10 Fe1 -58.3(8) . . . . ?
C7 C6 C10 C9 -0.5(14) . . . . ?
C7 C8 C9 Fe1 59.4(9) . . . . ?
C7 C8 C9 C10 -0.1(15) . . . . ?
C8 C9 C10 Fe1 59.6(10) . . . . ?
C8 C9 C10 C6 0.4(16) . . . . ?
C10 C6 C7 Fe1 58.9(8) . . . . ?
C10 C6 C7 C8 0.4(14) . . . . ?
C11 C12 C13 Fe2 -59.6(10) . . . . ?
C11 C12 C13 C14 -1.1(16) . . . . ?
C12 C11 C15 Fe2 58.9(9) . . . . ?
C12 C11 C15 C14 1.0(15) . . . . ?
C12 C13 C14 Fe2 -58.8(9) . . . . ?
C12 C13 C14 C15 1.7(15) . . . . ?
C13 C14 C15 Fe2 -60.7(9) . . . . ?
C13 C14 C15 C11 -1.7(15) . . . . ?
C15 C11 C12 Fe2 -58.4(8) . . . . ?
C15 C11 C12 C13 0.1(15) . . . . ?
C16 C17 C18 Fe2 59.2(9) . . . . ?
C16 C17 C18 C19 -2.2(15) . . . . ?
C17 C16 C20 Fe2 -58.7(8) . . . . ?
C17 C16 C20 C19 -0.7(14) . . . . ?
C17 C18 C19 Fe2 60.3(8) . . . . ?
C17 C18 C19 C20 1.7(14) . . . . ?
C18 C19 C20 Fe2 58.2(9) . . . . ?
C18 C19 C20 C16 -0.6(15) . . . . ?
C20 C16 C17 Fe2 59.5(8) . . . . ?
C20 C16 C17 C18 1.8(14) . . . . ?
C21 C22 C23 Fe3 -59.6(9) . . . . ?
C21 C22 C23 C24 0.3(15) . . . . ?
C22 C21 C25 Fe3 58.8(8) . . . . ?
C22 C21 C25 C24 0.4(14) . . . . ?
C22 C23 C24 Fe3 -59.8(9) . . . . ?
C22 C23 C24 C25 -0.1(14) . . . . ?
C23 C24 C25 Fe3 -59.7(9) . . . . ?
C23 C24 C25 C21 -0.2(15) . . . . ?
C25 C21 C22 Fe3 -58.9(8) . . . . ?
C25 C21 C22 C23 -0.4(14) . . . . ?
C26 C27 C28 Fe3 61.2(9) . . . . ?
C26 C27 C28 C29 1.4(15) . . . . ?
C27 C26 C30 Fe3 -57.8(8) . . . . ?
C27 C26 C30 C29 0.9(14) . . . . ?
C27 C28 C29 Fe3 58.9(9) . . . . ?
C27 C28 C29 C30 -0.8(15) . . . . ?
C28 C29 C30 Fe3 59.8(9) . . . . ?
C28 C29 C30 C26 -0.1(15) . . . . ?
C30 C26 C27 Fe3 58.0(8) . . . . ?
C30 C26 C27 C28 -1.4(14) . . . . ?
C31 O1 C34 C33 38.2(14) . . . . ?
C31 C32 C33 C34 0.4(16) . . . . ?
C32 C33 C34 O1 -23.2(16) . . . . ?
C34 O1 C31 C32 -38.3(15) . . . . ?
C35 O2 C38 C37 -30.6(13) . . . . ?
C35 C36 C37 C38 11.4(14) . . . . ?
C36 C37 C38 O2 11.2(14) . . . . ?
C38 O2 C35 C36 38.8(14) . . . . ?
Li1 O1 C31 C32 96.3(15) . . . . ?
Li1 O1 C34 C33 -97.2(15) . . . . ?
Li1 C1 C2 Fe1 152.3(11) . . . . ?
Li1 C1 C2 C3 -149.4(12) . . . . ?
Li1 C1 C5 Fe1 -156.2(13) . . . . ?
Li1 C1 C5 C4 146.1(13) . . . . ?
Li1 C11 C12 Fe2 153.9(11) . . . . ?
Li1 C11 C12 C13 -147.7(12) . . . . ?
Li1 C11 C15 Fe2 -156.1(13) . . . . ?
Li1 C11 C15 C14 146.0(13) . . . . ?
Li1 C21 C22 Fe3 154.0(11) . . . . ?
Li1 C21 C22 C23 -147.5(12) . . . . ?
Li1 C21 C25 Fe3 -157.1(12) . . . . ?
Li1 C21 C25 C24 144.5(12) . . . . ?
Li2 O2 C35 C36 -88.9(14) . . . . ?
Li2 O2 C38 C37 102.4(12) . . . . ?
Li2 C6 C7 Fe1 -159.0(13) . . . . ?
Li2 C6 C7 C8 142.5(13) . . . . ?
Li2 C6 C10 Fe1 152.3(10) . . . . ?
Li2 C6 C10 C9 -149.8(11) . . . . ?
Li2 C16 C17 Fe2 -160.8(14) . . . . ?
Li2 C16 C17 C18 141.6(14) . . . . ?
Li2 C16 C20 Fe2 151.0(10) . . . . ?
Li2 C16 C20 C19 -150.9(11) . . . . ?
Li2 C26 C27 Fe3 -162.4(14) . . . . ?
Li2 C26 C27 C28 138.3(14) . . . . ?
Li2 C26 C30 Fe3 154.1(10) . . . . ?
Li2 C26 C30 C29 -147.2(11) . . . . ?
Ho1D C1D C2D Fe1D 70.4(8) . . . . ?
Ho1D C1D C2D C3D 128.4(10) . . . . ?
Ho1D C1D C5D Fe1D -76.6(7) . . . . ?
Ho1D C1D C5D C4D -134.6(10) . . . . ?
Ho1D C6D C7D Fe1D -72.9(7) . . . . ?
Ho1D C6D C7D C8D -132.1(10) . . . . ?
Ho1D C6D C10D Fe1D 74.1(7) . . . . ?
Ho1D C6D C10D C9D 132.3(9) . . . . ?
Ho1D C11D C12D Fe2D 72.1(8) . . . . ?
Ho1D C11D C12D C13D 130.7(10) . . . . ?
Ho1D C11D C15D Fe2D -75.1(7) . . . . ?
Ho1D C11D C15D C14D -133.3(10) . . . . ?
Ho1D C16D C17D Fe2D -71.5(8) . . . . ?
Ho1D C16D C17D C18D -130.7(10) . . . . ?
Ho1D C16D C20D Fe2D 76.7(6) . . . . ?
Ho1D C16D C20D C19D 135.1(9) . . . . ?
Ho1D C21D C22D Fe3D 70.2(8) . . . . ?
Ho1D C21D C22D C23D 128.7(10) . . . . ?
Ho1D C21D C25D Fe3D -75.8(7) . . . . ?
Ho1D C21D C25D C24D -132.7(10) . . . . ?
Ho1D C26D C27D Fe3D -70.9(7) . . . . ?
Ho1D C26D C27D C28D -129.4(10) . . . . ?
Ho1D C26D C30D Fe3D 74.7(6) . . . . ?
Ho1D C26D C30D C29D 134.1(9) . . . . ?
Fe1D C1D C2D C3D 57.9(9) . . . . ?
Fe1D C1D C5D C4D -58.1(10) . . . . ?
Fe1D C2D C3D C4D 59.8(9) . . . . ?
Fe1D C3D C4D C5D 59.5(9) . . . . ?
Fe1D C4D C5D C1D 59.2(10) . . . . ?
Fe1D C6D C7D C8D -59.2(9) . . . . ?
Fe1D C6D C10D C9D 58.3(9) . . . . ?
Fe1D C7D C8D C9D -60.0(9) . . . . ?
Fe1D C8D C9D C10D -60.1(9) . . . . ?
Fe1D C9D C10D C6D -59.8(9) . . . . ?
Fe2D C11D C12D C13D 58.7(9) . . . . ?
Fe2D C11D C15D C14D -58.2(10) . . . . ?
Fe2D C12D C13D C14D 59.3(9) . . . . ?
Fe2D C13D C14D C15D 60.1(9) . . . . ?
Fe2D C14D C15D C11D 59.6(10) . . . . ?
Fe2D C16D C17D C18D -59.3(10) . . . . ?
Fe2D C16D C20D C19D 58.4(9) . . . . ?
Fe2D C17D C18D C19D -58.3(9) . . . . ?
Fe2D C18D C19D C20D -60.4(9) . . . . ?
Fe2D C19D C20D C16D -60.1(9) . . . . ?
Fe3D C21D C22D C23D 58.5(10) . . . . ?
Fe3D C21D C25D C24D -57.0(9) . . . . ?
Fe3D C22D C23D C24D 59.5(9) . . . . ?
Fe3D C23D C24D C25D 60.5(9) . . . . ?
Fe3D C24D C25D C21D 58.5(9) . . . . ?
Fe3D C26D C27D C28D -58.5(9) . . . . ?
Fe3D C26D C30D C29D 59.5(9) . . . . ?
Fe3D C27D C28D C29D -60.0(9) . . . . ?
Fe3D C28D C29D C30D -58.8(8) . . . . ?
Fe3D C29D C30D C26D -60.8(9) . . . . ?
O1D C31D C32D C33D 31.5(15) . . . . ?
O2D C35D C36D C37D -30.6(14) . . . . ?
C1D C2D C3D Fe1D -58.9(9) . . . . ?
C1D C2D C3D C4D 0.9(15) . . . . ?
C2D C1D C5D Fe1D 59.3(8) . . . . ?
C2D C1D C5D C4D 1.3(14) . . . . ?
C2D C3D C4D Fe1D -59.6(9) . . . . ?
C2D C3D C4D C5D -0.1(14) . . . . ?
C3D C4D C5D Fe1D -60.0(9) . . . . ?
C3D C4D C5D C1D -0.8(15) . . . . ?
C5D C1D C2D Fe1D -59.2(8) . . . . ?
C5D C1D C2D C3D -1.3(14) . . . . ?
C6D C7D C8D Fe1D 60.6(9) . . . . ?
C6D C7D C8D C9D 0.6(15) . . . . ?
C7D C6D C10D Fe1D -58.0(8) . . . . ?
C7D C6D C10D C9D 0.3(14) . . . . ?
C7D C8D C9D Fe1D 59.7(9) . . . . ?
C7D C8D C9D C10D -0.4(15) . . . . ?
C8D C9D C10D Fe1D 59.9(9) . . . . ?
C8D C9D C10D C6D 0.1(15) . . . . ?
C10D C6D C7D Fe1D 58.7(8) . . . . ?
C10D C6D C7D C8D -0.5(14) . . . . ?
C11D C12D C13D Fe2D -60.0(9) . . . . ?
C11D C12D C13D C14D -0.6(15) . . . . ?
C12D C11D C15D Fe2D 58.5(8) . . . . ?
C12D C11D C15D C14D 0.3(14) . . . . ?
C12D C13D C14D Fe2D -59.3(9) . . . . ?
C12D C13D C14D C15D 0.8(15) . . . . ?
C13D C14D C15D Fe2D -60.3(10) . . . . ?
C13D C14D C15D C11D -0.7(16) . . . . ?
C15D C11D C12D Fe2D -58.5(8) . . . . ?
C15D C11D C12D C13D 0.2(14) . . . . ?
C16D C17D C18D Fe2D 60.4(9) . . . . ?
C16D C17D C18D C19D 2.1(15) . . . . ?
C17D C16D C20D Fe2D -58.3(8) . . . . ?
C17D C16D C20D C19D 0.1(14) . . . . ?
C17D C18D C19D Fe2D 58.5(9) . . . . ?
C17D C18D C19D C20D -2.0(15) . . . . ?
C18D C19D C20D Fe2D 61.2(9) . . . . ?
C18D C19D C20D C16D 1.2(15) . . . . ?
C20D C16D C17D Fe2D 57.9(8) . . . . ?
C20D C16D C17D C18D -1.3(14) . . . . ?
C21D C22D C23D Fe3D -59.9(10) . . . . ?
C21D C22D C23D C24D -0.4(16) . . . . ?
C22D C21D C25D Fe3D 58.3(8) . . . . ?
C22D C21D C25D C24D 1.3(14) . . . . ?
C22D C23D C24D Fe3D -59.3(9) . . . . ?
C22D C23D C24D C25D 1.2(15) . . . . ?
C23D C24D C25D Fe3D -60.2(9) . . . . ?
C23D C24D C25D C21D -1.6(15) . . . . ?
C25D C21D C22D Fe3D -59.0(8) . . . . ?
C25D C21D C22D C23D -0.5(15) . . . . ?
C26D C27D C28D Fe3D 59.8(9) . . . . ?
C26D C27D C28D C29D -0.1(15) . . . . ?
C27D C26D C30D Fe3D -58.5(8) . . . . ?
C27D C26D C30D C29D 1.0(14) . . . . ?
C27D C28D C29D Fe3D 59.5(9) . . . . ?
C27D C28D C29D C30D 0.7(14) . . . . ?
C28D C29D C30D Fe3D 59.8(9) . . . . ?
C28D C29D C30D C26D -1.1(15) . . . . ?
C30D C26D C27D Fe3D 58.0(8) . . . . ?
C30D C26D C27D C28D -0.5(14) . . . . ?
C31D O1D C34D C33D 30.8(15) . . . . ?
C31D C32D C33D C34D -13.0(16) . . . . ?
C32D C33D C34D O1D -9.8(16) . . . . ?
C34D O1D C31D C32D -39.7(14) . . . . ?
C35D O2D C38D C37D -30.4(14) . . . . ?
C35D C36D C37D C38D 12.3(15) . . . . ?
C36D C37D C38D O2D 10.0(15) . . . . ?
C38D O2D C35D C36D 38.5(13) . . . . ?
Li1D O1D C31D C32D 102.9(13) . . . . ?
Li1D O1D C34D C33D -108.5(14) . . . . ?
Li1D C1D C2D Fe1D 153.8(11) . . . . ?
Li1D C1D C2D C3D -148.3(11) . . . . ?
Li1D C1D C5D Fe1D -158.0(12) . . . . ?
Li1D C1D C5D C4D 143.9(12) . . . . ?
Li1D C11D C12D Fe2D 154.1(10) . . . . ?
Li1D C11D C12D C13D -147.2(11) . . . . ?
Li1D C11D C15D Fe2D -157.9(13) . . . . ?
Li1D C11D C15D C14D 143.9(13) . . . . ?
Li1D C21D C22D Fe3D 152.8(11) . . . . ?
Li1D C21D C22D C23D -148.7(12) . . . . ?
Li1D C21D C25D Fe3D -156.4(11) . . . . ?
Li1D C21D C25D C24D 146.7(12) . . . . ?
Li2D O2D C35D C36D -94.6(13) . . . . ?
Li2D O2D C38D C37D 104.9(12) . . . . ?
Li2D C6D C7D Fe1D -161.0(14) . . . . ?
Li2D C6D C7D C8D 139.8(14) . . . . ?
Li2D C6D C10D Fe1D 150.2(10) . . . . ?
Li2D C6D C10D C9D -151.5(11) . . . . ?
Li2D C16D C17D Fe2D -164.1(14) . . . . ?
Li2D C16D C17D C18D 136.7(14) . . . . ?
Li2D C16D C20D Fe2D 151.3(9) . . . . ?
Li2D C16D C20D C19D -150.3(11) . . . . ?
Li2D C26D C27D Fe3D -160.8(14) . . . . ?
Li2D C26D C27D C28D 140.7(14) . . . . ?
Li2D C26D C30D Fe3D 150.0(9) . . . . ?
Li2D C26D C30D C29D -150.6(11) . . . . ?
O3 C39 C40 C41 -8.5(17) . . . . ?
O4 C43 C44 C45 26(3) . . . . ?
O4 C43 C44 C45A -7(7) . . . . ?
O4 C46 C45A C44 -23(11) . . . . ?
O5 C47 C48 C49 -28.2(15) . . . . ?
O6 C51 C52 C53 17.8(15) . . . . ?
C39 O3 C42 C41 -35.3(14) . . . . ?
C39 C40 C41 C42 -12.0(17) . . . . ?
C40 C41 C42 O3 29.0(15) . . . . ?
C42 O3 C39 C40 27.4(15) . . . . ?
C43 O4 C46 C45 -12(3) . . . . ?
C43 O4 C46 C45A 19(6) . . . . ?
C43 C44 C45 C46 -33(4) . . . . ?
C43 C44 C45A C46 18(11) . . . . ?
C44 C45 C46 O4 28(4) . . . . ?
C46 O4 C43 C44 -7.4(17) . . . . ?
C47 O5 C50 C49 14.5(15) . . . . ?
C47 C48 C49 C50 36.4(15) . . . . ?
C48 C49 C50 O5 -32.4(16) . . . . ?
C50 O5 C47 C48 8.8(15) . . . . ?
C51 O6 C54 C53 -27.1(14) . . . . ?
C51 C52 C53 C54 -33.4(15) . . . . ?
C52 C53 C54 O6 37.0(14) . . . . ?
C54 O6 C51 C52 5.3(15) . . . . ?
Li3 O3 C39 C40 -171.4(13) . . . . ?
Li3 O3 C42 C41 166.5(13) . . . . ?
Li3 O4 C43 C44 179.8(15) . . . . ?
Li3 O4 C46 C45 160(3) . . . . ?
Li3 O4 C46 C45A -169(6) . . . . ?
Li3 O5 C47 C48 -167.2(12) . . . . ?
Li3 O5 C50 C49 -170.3(14) . . . . ?
Li3 O6 C51 C52 179.8(12) . . . . ?
Li3 O6 C54 C53 159.2(13) . . . . ?
O3D C39D C40D C41D -29.0(16) . . . . ?
O5D C47D C48D C49D -34.1(14) . . . . ?
O6D C51D C52D C53D -28.8(17) . . . . ?
C39D O3D C42D C41D -27.2(15) . . . . ?
C39D O3D Li3D O5D 36.7(18) . . . . ?
C39D O3D Li3D O6D 159.5(12) . . . . ?
C39D O3D Li3D O4D -85(3) . . . . ?
C39D O3D Li3D O4E -79(2) . . . . ?
C39D C40D C41D C42D 12.0(18) . . . . ?
C40D C41D C42D O3D 8.6(18) . . . . ?
C42D O3D C39D C40D 35.5(15) . . . . ?
C42D O3D Li3D O5D -174.0(11) . . . . ?
C42D O3D Li3D O6D -51.1(18) . . . . ?
C42D O3D Li3D O4D 64(4) . . . . ?
C42D O3D Li3D O4E 70(2) . . . . ?
O4D C43D C44D C45D -5(7) . . . . ?
C43D O4D C46D C45D 36(7) . . . . ?
C43D C44D C45D C46D 29(7) . . . . ?
C44D C45D C46D O4D -40(7) . . . . ?
C46D O4D C43D C44D -20(8) . . . . ?
O4E C43E C44E C45E -3(4) . . . . ?
C43E O4E C46E C45E -23(4) . . . . ?
C43E C44E C45E C46E -10(3) . . . . ?
C44E C45E C46E O4E 21(4) . . . . ?
C46E O4E C43E C44E 15(4) . . . . ?
C47D O5D C50D C49D 3.7(15) . . . . ?
C47D C48D C49D C50D 35.8(14) . . . . ?
C48D C49D C50D O5D -24.8(15) . . . . ?
C50D O5D C47D C48D 19.1(14) . . . . ?
C51D O6D C54D C53D 13.9(17) . . . . ?
C51D C52D C53D C54D 36.5(16) . . . . ?
C52D C53D C54D O6D -31.1(16) . . . . ?
C54D O6D C51D C52D 9.5(18) . . . . ?
Li3D O3D C39D C40D -170.6(12) . . . . ?
Li3D O3D C42D C41D 179.1(13) . . . . ?
Li3D O5D C47D C48D -142.2(12) . . . . ?
Li3D O5D C50D C49D 164.8(12) . . . . ?
Li3D O6D C51D C52D -173.7(14) . . . . ?
Li3D O6D C54D C53D -162.6(14) . . . . ?
Li3D O4D C43D C44D -163(5) . . . . ?
Li3D O4D C46D C45D 177(5) . . . . ?
Li3D O4E C43E C44E -174(3) . . . . ?
Li3D O4E C46E C45E 166(3) . . . . ?
