# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mntpl045
_database_code_depnum_ccdc_archive 'CCDC 1986530'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;TAMU
United States of America
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_mntpl045            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: One of the unit cell constant is very large compared to 
the rest two. Accordingly, a crystal to detector distance of
200 mm was used to collect the data in order to resolve the peaks
clearly.

;
_vrf_PLAT029_mntpl045            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.900 Why?  
RESPONSE: One of the unit cell constant is very large compared to 
the rest two. Accordingly, a crystal to detector distance of
200 mm was used to collect the data in order to resolve the peaks
clearly, and hence the lower completeness.
;
_vrf_PLAT213_mntpl045            
;
PROBLEM: Atom C12D            has ADP max/min Ratio .....        5.4 oblate
RESPONSE: Several atoms showed unusual thermal ellipsoids and
non-linear thermal ellipsoids. Several restraints were used to 
keep the thermal ellipsoids meaningful. No further efforts
were made to make this thermal ellipsoids better.
;
_vrf_PLAT910_mntpl045            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: One of the unit cell constant is very large compared to 
the rest two. Accordingly, a crystal to detector distance of
200 mm was used to collect the data in order to resolve the peaks
clearly. No efforts were made to collect the missing reflections
;
_vrf_PLAT911_mntpl045            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.538       1291 Report
RESPONSE: One of the unit cell constant is very large compared to 
the rest two. Accordingly, a crystal to detector distance of
200 mm was used to collect the data in order to resolve the peaks
clearly. No efforts were made to collect the missing reflections.
;
# end Validation Reply Form


_audit_creation_date             2018-02-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.3991(7)
_cell_length_b                   63.596(3)
_cell_length_c                   13.7285(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.383(2)
_cell_angle_gamma                90
_cell_volume                     9943.8(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      24.072
_cell_measurement_theta_min      2.299
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.658
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9407
_reflns_number_total             11711
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0848
_refine_ls_restrained_S_all      1.201
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mntpl042
_database_code_depnum_ccdc_archive 'CCDC 1986607'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;TAMU
United States of America
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_mntpl042            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.894 Why?  
RESPONSE: One of the unit cell constant is very large compared to 
the rest two. Accordingly, a crystal to detector distance of
200 mm was used to collect the data in order to resolve the peaks
clearly, and hence the lower completeness.
;
_vrf_PLAT910_mntpl042            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: One of the unit cell constant is very large compared to 
the rest two. Accordingly, a crystal to detector distance of
200 mm was used to collect the data in order to resolve the peaks
clearly. No efforts were made to collect the missing reflections
;
_vrf_PLAT911_mntpl042            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=  0.595       1852 Report  
RESPONSE: One of the unit cell constant is very large compared to 
the rest two. Accordingly, a crystal to detector distance of
200 mm was used to collect the data in order to resolve the peaks
clearly. No efforts were made to collect the missing reflections
;
# end Validation Reply Form





_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H40 Fe3 Gd Li2 O2, C16 H32 Li O4'
_chemical_formula_sum            'C54 H72 Fe3 Gd Li3 O6'
_chemical_formula_weight         1162.73
_chemical_melting_point          ?
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'
Gd Gd -0.1653 3.9035 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.3774(12)
_cell_length_b                   63.872(7)
_cell_length_c                   13.7293(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.491(4)
_cell_angle_gamma                90
_cell_volume                     9967.6(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.417
_cell_measurement_theta_min      2.562
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    2.218
_exptl_absorpt_correction_T_max  0.3335
_exptl_absorpt_correction_T_min  0.2368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1326 before and 0.0742 after correction. The Ratio of minimum to maximum transmission is 0.7100. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4760
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       75
_diffrn_reflns_limit_k_min       -75
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            80125
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_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_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13660
_reflns_number_total             15704
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_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    ?
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1248
_refine_ls_number_reflns         15704
_refine_ls_number_restraints     490
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.256
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+113.9354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1323
_refine_special_details          ?
_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
 C52E-C51D \\sim C52D-C51D \\sim C54D-C53D \\sim C54D-C53E
 with sigma of 0.005
 C53D-C52D \\sim C53E-C52E
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
O6 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim O6A \\sim C51A \\sim C52A
\\sim C53A \\sim C54A: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
O6D \\sim C51D \\sim C52D \\sim C53D \\sim C54D \\sim C53E \\sim C52E: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01
C21 \\sim C25 \\sim C24 \\sim C23 \\sim C22: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C22 \\sim C23 \\sim C24 \\sim C25 \\sim C21: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C1D \\sim C2D \\sim C3D \\sim C4D \\sim C5D: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C53D) = Uanis(C53E)
Uanis(C52D) = Uanis(C52E)
Uanis(C1) = Uanis(C5) = Uanis(C2)
4. Rigid body (RIGU) restrains
 O6, C51, C52, C53, C54, O6A, C51A, C52A, C53A, C54A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O6D, C51D, C52D, C53D, C54D, C53E, C52E
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C21, C25, C24, C23, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21, C22, C23, C24, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1D, C2D, C3D, C4D, C5D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Same fragment restrains
{O1, C31, C32, C33, C34} sigma for 1-2: 0.005, 1-3: 0.04
as
{O6, C51, C52, C53, C54}
{O1, C31, C32, C33, C34} sigma for 1-2: 0.005, 1-3: 0.04
as
{O6A, C51A, C52A, C53A, C54A}
6. Others
 Sof(O6A)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=
 Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=1-FVAR(1)
 Sof(O6)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=
 Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=FVAR(1)
 Sof(H51G)=Sof(H51H)=Sof(H54G)=Sof(H54H)=Sof(C53E)=Sof(H53G)=Sof(H53H)=
 Sof(C52E)=Sof(H52G)=Sof(H52H)=1-FVAR(2)
 Sof(H51E)=Sof(H51F)=Sof(C52D)=Sof(H52E)=Sof(H52F)=Sof(C53D)=Sof(H53E)=
 Sof(H53F)=Sof(H54E)=Sof(H54F)=FVAR(2)
7.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(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),
 C51A(H51C,H51D), C52A(H52C,H52D), C53A(H53C,H53D), C54A(H54C,H54D), C39D(H39C,
 H39D), C40D(H40C,H40D), C41D(H41C,H41D), C42D(H42C,H42D), C43D(H43C,H43D),
 C44D(H44C,H44D), C45D(H45C,H45D), C46D(H46C,H46D), C47D(H47C,H47D), C48D(H48C,
 H48D), C49D(H49C,H49D), C50D(H50C,H50D), C51D(H51E,H51F), C51D(H51G,H51H),
 C52D(H52E,H52F), C53D(H53E,H53F), C54D(H54E,H54F), C54D(H54G,H54H), C53E(H53G,
 H53H), C52E(H52G,H52H)
7.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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Gd1 Gd 0.84681(3) 0.56389(2) 0.78209(3) 0.01439(10) Uani 1 1 d . . . . .
Fe1 Fe 0.58684(9) 0.57282(2) 0.85587(8) 0.0159(3) Uani 1 1 d . . . . .
Fe2 Fe 0.87824(10) 0.53111(2) 0.60590(8) 0.0173(3) Uani 1 1 d . . . . .
Fe3 Fe 1.07424(10) 0.58803(2) 0.87774(8) 0.0186(3) Uani 1 1 d . . . . .
O2 O 0.8135(5) 0.62207(9) 0.5802(4) 0.0246(13) Uani 1 1 d . . . . .
C1 C 0.7052(7) 0.54924(13) 0.9059(6) 0.0208(11) Uani 1 1 d . . . . .
C2 C 0.5970(7) 0.54103(13) 0.8609(6) 0.0208(11) Uani 1 1 d . . . . .
H2 H 0.594315 0.531919 0.806160 0.025 Uiso 1 1 calc R . . . .
C3 C 0.4955(7) 0.54812(13) 0.9077(6) 0.0222(19) Uani 1 1 d . . . . .
H3 H 0.416019 0.544754 0.890243 0.027 Uiso 1 1 calc R . . . .
C4 C 0.5363(7) 0.56126(13) 0.9858(5) 0.0205(18) Uani 1 1 d . . . . .
H4 H 0.488627 0.568283 1.030581 0.025 Uiso 1 1 calc R . . . .
C5 C 0.6607(7) 0.56197(13) 0.9846(6) 0.0208(11) Uani 1 1 d . . . . .
H5 H 0.709165 0.569761 1.029553 0.025 Uiso 1 1 calc R . . . .
C6 C 0.6804(7) 0.59115(12) 0.7578(5) 0.0162(17) Uani 1 1 d . . . . .
C7 C 0.5729(7) 0.58251(13) 0.7139(5) 0.0182(18) Uani 1 1 d . . . . .
H7 H 0.569978 0.573674 0.658216 0.022 Uiso 1 1 calc R . . . .
C8 C 0.4717(7) 0.58886(14) 0.7645(6) 0.0217(19) Uani 1 1 d . . . . .
H8 H 0.392436 0.585006 0.749171 0.026 Uiso 1 1 calc R . . . .
C9 C 0.5125(7) 0.60200(13) 0.8419(6) 0.0206(18) Uani 1 1 d . . . . .
H9 H 0.465517 0.608692 0.888221 0.025 Uiso 1 1 calc R . . . .
C10 C 0.6371(7) 0.60329(13) 0.8372(6) 0.0190(18) Uani 1 1 d . . . . .
H10 H 0.685998 0.611215 0.881321 0.023 Uiso 1 1 calc R . . . .
C11 C 0.8924(7) 0.52513(13) 0.7572(5) 0.0198(18) Uani 1 1 d . . . . .
C12 C 1.0025(7) 0.52196(13) 0.7088(6) 0.0228(19) Uani 1 1 d . . . . .
H12 H 1.073310 0.529179 0.726196 0.027 Uiso 1 1 calc R . . . .
C13 C 0.9925(7) 0.50693(13) 0.6329(6) 0.0201(18) Uani 1 1 d . . . . .
H13 H 1.052918 0.502697 0.591568 0.024 Uiso 1 1 calc R . . . .
C14 C 0.8734(7) 0.49932(13) 0.6304(6) 0.0232(19) Uani 1 1 d . . . . .
H14 H 0.840089 0.488952 0.588025 0.028 Uiso 1 1 calc R . . . .
C15 C 0.8152(7) 0.51053(13) 0.7048(6) 0.0225(19) Uani 1 1 d . . . . .
H15 H 0.734784 0.508600 0.718342 0.027 Uiso 1 1 calc R . . . .
C16 C 0.8251(8) 0.56275(14) 0.5943(6) 0.0237(19) Uani 1 1 d . . . . .
C17 C 0.9301(8) 0.55826(13) 0.5419(6) 0.025(2) Uani 1 1 d . . . . .
H17 H 1.003213 0.565140 0.554313 0.030 Uiso 1 1 calc R . . . .
C18 C 0.9121(9) 0.54270(14) 0.4709(6) 0.030(2) Uani 1 1 d . . . . .
H18 H 0.968906 0.537507 0.428298 0.036 Uiso 1 1 calc R . . . .
C19 C 0.7924(8) 0.53608(14) 0.4745(6) 0.029(2) Uani 1 1 d . . . . .
H19 H 0.754617 0.525588 0.435459 0.034 Uiso 1 1 calc R . . . .
C20 C 0.7412(7) 0.54824(13) 0.5478(6) 0.0234(19) Uani 1 1 d . . . . .
H20 H 0.661408 0.547074 0.564758 0.028 Uiso 1 1 calc R . . . .
C21 C 0.9996(7) 0.56008(13) 0.9236(6) 0.0235(17) Uani 1 1 d . U . . .
C22 C 0.9968(7) 0.57627(14) 0.9982(6) 0.0247(18) Uani 1 1 d . U . . .
H22 H 0.927355 0.581169 1.026670 0.030 Uiso 1 1 calc R . . . .
C23 C 1.1129(8) 0.58381(15) 1.0229(6) 0.0277(18) Uani 1 1 d . U . . .
H23 H 1.132905 0.594643 1.068102 0.033 Uiso 1 1 calc R . . . .
C24 C 1.1924(7) 0.57217(14) 0.9677(6) 0.0265(18) Uani 1 1 d . U . . .
H24 H 1.275551 0.573662 0.969661 0.032 Uiso 1 1 calc R . . . .
C25 C 1.1256(7) 0.55794(14) 0.9091(6) 0.0256(18) Uani 1 1 d . U . . .
H25 H 1.158488 0.548189 0.865656 0.031 Uiso 1 1 calc R . . . .
C26 C 0.9788(7) 0.59542(14) 0.7491(6) 0.025(2) Uani 1 1 d . . . . .
C27 C 0.9716(7) 0.61170(13) 0.8217(6) 0.0222(19) Uani 1 1 d . . . . .
H27 H 0.900306 0.616669 0.846813 0.027 Uiso 1 1 calc R . . . .
C28 C 1.0857(7) 0.61933(14) 0.8507(6) 0.0222(19) Uani 1 1 d . . . . .
H28 H 1.103159 0.629839 0.898155 0.027 Uiso 1 1 calc R . . . .
C29 C 1.1686(7) 0.60825(13) 0.7954(6) 0.0218(19) Uani 1 1 d . . . . .
H29 H 1.251609 0.609985 0.798674 0.026 Uiso 1 1 calc R . . . .
C30 C 1.1032(7) 0.59414(14) 0.7346(6) 0.0227(19) Uani 1 1 d . . . . .
H30 H 1.137363 0.584918 0.689518 0.027 Uiso 1 1 calc R . . . .
O1 O 0.8979(5) 0.51621(9) 1.0341(4) 0.0279(14) Uani 1 1 d D . . . .
C31 C 0.8020(8) 0.51042(15) 1.0924(6) 0.035(2) Uani 1 1 d D . . . .
H31A H 0.806004 0.495328 1.108669 0.041 Uiso 1 1 calc R . . . .
H31B H 0.725997 0.513270 1.057070 0.041 Uiso 1 1 calc R . . . .
C32 C 0.8139(8) 0.52348(17) 1.1835(7) 0.041(3) Uani 1 1 d D . . . .
H32A H 0.752275 0.534415 1.183494 0.049 Uiso 1 1 calc R . . . .
H32B H 0.807029 0.514630 1.242197 0.049 Uiso 1 1 calc R . . . .
C33 C 0.9319(8) 0.53304(15) 1.1820(6) 0.038(2) Uani 1 1 d D . . . .
H33A H 0.975061 0.531157 1.245501 0.045 Uiso 1 1 calc R . . . .
H33B H 0.925925 0.548201 1.167501 0.045 Uiso 1 1 calc R . . . .
C34 C 0.9919(7) 0.52192(15) 1.1038(6) 0.032(2) Uani 1 1 d D . . . .
H34A H 1.049712 0.531167 1.073305 0.038 Uiso 1 1 calc R . . . .
H34B H 1.033095 0.509313 1.129665 0.038 Uiso 1 1 calc R . . . .
C35 C 0.7906(7) 0.63993(14) 0.6399(6) 0.026(2) Uani 1 1 d . . . . .
H35A H 0.762021 0.635402 0.703661 0.032 Uiso 1 1 calc R . . . .
H35B H 0.729997 0.648975 0.607534 0.032 Uiso 1 1 calc R . . . .
C36 C 0.9067(8) 0.65187(15) 0.6542(7) 0.033(2) Uani 1 1 d . . . . .
H36A H 0.896684 0.666739 0.635218 0.039 Uiso 1 1 calc R . . . .
H36B H 0.936177 0.651200 0.723041 0.039 Uiso 1 1 calc R . . . .
C37 C 0.9906(8) 0.64090(16) 0.5882(7) 0.038(2) Uani 1 1 d . . . . .
H37A H 1.046811 0.631967 0.626429 0.046 Uiso 1 1 calc R . . . .
H37B H 1.035273 0.651155 0.550352 0.046 Uiso 1 1 calc R . . . .
C38 C 0.9103(8) 0.62775(15) 0.5215(7) 0.033(2) Uani 1 1 d . . . . .
H38A H 0.882385 0.635924 0.463785 0.040 Uiso 1 1 calc R . . . .
H38B H 0.951769 0.615114 0.499236 0.040 Uiso 1 1 calc R . . . .
Li1 Li 0.8785(13) 0.5331(2) 0.9176(10) 0.029(3) Uani 1 1 d . . . . .
Li2 Li 0.8161(12) 0.5953(2) 0.6492(9) 0.021(3) Uani 1 1 d . . . . .
Gd1D Gd 0.42602(3) 0.67862(2) 0.24124(3) 0.01528(11) Uani 1 1 d . . . . .
Fe1D Fe 0.44195(10) 0.64497(2) 0.07008(8) 0.0175(3) Uani 1 1 d . . . . .
Fe2D Fe 0.65646(10) 0.69729(2) 0.35472(8) 0.0191(3) Uani 1 1 d . . . . .
Fe3D Fe 0.16824(10) 0.69646(2) 0.29713(8) 0.0192(3) Uani 1 1 d . . . . .
O1D O 0.3968(5) 0.62975(9) 0.4902(4) 0.0253(14) Uani 1 1 d . . . . .
O2D O 0.4329(5) 0.73437(9) 0.0252(4) 0.0250(13) Uani 1 1 d . . . . .
C1D C 0.4322(8) 0.63872(14) 0.2200(6) 0.0259(18) Uani 1 1 d . U . . .
C2D C 0.5402(8) 0.63094(14) 0.1804(6) 0.0258(18) Uani 1 1 d . U . . .
H2D H 0.616907 0.634877 0.203558 0.031 Uiso 1 1 calc R . . . .
C3D C 0.5164(8) 0.61670(13) 0.1024(6) 0.0240(18) Uani 1 1 d . U . . .
H3D H 0.573074 0.609879 0.064714 0.029 Uiso 1 1 calc R . . . .
C4D C 0.3927(8) 0.61456(13) 0.0913(6) 0.0250(18) Uani 1 1 d . U . . .
H4D H 0.350929 0.605787 0.045952 0.030 Uiso 1 1 calc R . . . .
C5D C 0.3427(8) 0.62805(13) 0.1612(6) 0.0258(18) Uani 1 1 d . U . . .
H5D H 0.260543 0.629795 0.168214 0.031 Uiso 1 1 calc R . . . .
C6D C 0.4312(7) 0.67768(14) 0.0539(6) 0.0229(19) Uani 1 1 d . . . . .
C7D C 0.5339(7) 0.66878(13) 0.0105(5) 0.0197(18) Uani 1 1 d . . . . .
H7D H 0.612369 0.672747 0.028464 0.024 Uiso 1 1 calc R . . . .
C8D C 0.5050(7) 0.65369(13) -0.0609(6) 0.0214(19) Uani 1 1 d . . . . .
H8D H 0.558540 0.645908 -0.097863 0.026 Uiso 1 1 calc R . . . .
C9D C 0.3795(7) 0.65228(14) -0.0672(6) 0.025(2) Uani 1 1 d . . . . .
H9D H 0.333857 0.643406 -0.109615 0.030 Uiso 1 1 calc R . . . .
C10D C 0.3359(7) 0.66648(14) 0.0010(6) 0.0236(19) Uani 1 1 d . . . . .
H10D H 0.254742 0.668530 0.011364 0.028 Uiso 1 1 calc R . . . .
C11D C 0.5515(7) 0.67209(13) 0.3979(6) 0.0223(19) Uani 1 1 d . . . . .
C12D C 0.5514(7) 0.68914(15) 0.4656(5) 0.026(2) Uani 1 1 d . . . . .
H12D H 0.482219 0.696204 0.483710 0.032 Uiso 1 1 calc R . . . .
C13D C 0.6671(8) 0.69435(16) 0.5030(6) 0.030(2) Uani 1 1 d . . . . .
H13D H 0.686960 0.705085 0.548623 0.036 Uiso 1 1 calc R . . . .
C14D C 0.7469(8) 0.68039(16) 0.4588(6) 0.032(2) Uani 1 1 d . . . . .
H14D H 0.830065 0.680140 0.468469 0.038 Uiso 1 1 calc R . . . .
C15D C 0.6764(7) 0.66680(14) 0.3967(6) 0.027(2) Uani 1 1 d . . . . .
H15D H 0.707230 0.655713 0.359372 0.032 Uiso 1 1 calc R . . . .
C16D C 0.5866(7) 0.70647(13) 0.2183(5) 0.0201(18) Uani 1 1 d . . . . .
C17D C 0.5977(7) 0.72397(14) 0.2848(6) 0.0235(19) Uani 1 1 d . . . . .
H17D H 0.534170 0.732669 0.302203 0.028 Uiso 1 1 calc R . . . .
C18D C 0.7150(8) 0.72647(14) 0.3205(6) 0.028(2) Uani 1 1 d . . . . .
H18D H 0.742978 0.736746 0.365873 0.033 Uiso 1 1 calc R . . . .
C19D C 0.7824(7) 0.71113(15) 0.2773(6) 0.028(2) Uani 1 1 d . . . . .
H19D H 0.864683 0.709120 0.287873 0.033 Uiso 1 1 calc R . . . .
C20D C 0.7067(7) 0.69904(14) 0.2148(6) 0.0218(19) Uani 1 1 d . . . . .
H20D H 0.731311 0.687664 0.176032 0.026 Uiso 1 1 calc R . . . .
C21D C 0.2565(7) 0.67022(13) 0.3541(6) 0.0204(19) Uani 1 1 d . . . . .
C22D C 0.1450(7) 0.66441(13) 0.3029(6) 0.0238(19) Uani 1 1 d . . . . .
H22D H 0.138066 0.654908 0.249753 0.029 Uiso 1 1 calc R . . . .
C23D C 0.0494(7) 0.67492(14) 0.3438(6) 0.024(2) Uani 1 1 d . . . . .
H23D H -0.030726 0.673964 0.321681 0.029 Uiso 1 1 calc R . . . .
C24D C 0.0935(7) 0.68709(14) 0.4233(6) 0.023(2) Uani 1 1 d . . . . .
H24D H 0.048854 0.695697 0.464296 0.028 Uiso 1 1 calc R . . . .
C25D C 0.2188(7) 0.68396(14) 0.4303(5) 0.0210(19) Uani 1 1 d . . . . .
H25D H 0.270123 0.690117 0.478622 0.025 Uiso 1 1 calc R . . . .
C26D C 0.2892(7) 0.70969(13) 0.2028(6) 0.0199(18) Uani 1 1 d . . . . .
C27D C 0.1765(7) 0.70582(14) 0.1553(6) 0.0236(19) Uani 1 1 d . . . . .
H27D H 0.164972 0.697035 0.099840 0.028 Uiso 1 1 calc R . . . .
C28D C 0.0845(8) 0.71651(15) 0.1999(6) 0.030(2) Uani 1 1 d . . . . .
H28D H 0.003321 0.716178 0.180703 0.036 Uiso 1 1 calc R . . . .
C29D C 0.1372(8) 0.72785(14) 0.2791(7) 0.029(2) Uani 1 1 d . . . . .
H29D H 0.097717 0.736664 0.322765 0.035 Uiso 1 1 calc R . . . .
C30D C 0.2599(7) 0.72363(14) 0.2812(6) 0.024(2) Uani 1 1 d . . . . .
H30D H 0.315380 0.729221 0.327974 0.029 Uiso 1 1 calc R . . . .
C31D C 0.2969(9) 0.63256(18) 0.5497(7) 0.044(3) Uani 1 1 d . . . . .
H31C H 0.269728 0.618947 0.574832 0.053 Uiso 1 1 calc R . . . .
H31D H 0.231105 0.639270 0.511834 0.053 Uiso 1 1 calc R . . . .
C32D C 0.3403(10) 0.64649(18) 0.6320(7) 0.049(3) Uani 1 1 d . . . . .
H32C H 0.303012 0.642716 0.693479 0.059 Uiso 1 1 calc R . . . .
H32D H 0.323478 0.661380 0.617058 0.059 Uiso 1 1 calc R . . . .
C33D C 0.4746(10) 0.64237(17) 0.6398(7) 0.045(3) Uani 1 1 d . . . . .
H33C H 0.519042 0.655555 0.632167 0.054 Uiso 1 1 calc R . . . .
H33D H 0.497888 0.636013 0.703466 0.054 Uiso 1 1 calc R . . . .
C34D C 0.4967(8) 0.62751(15) 0.5578(6) 0.032(2) Uani 1 1 d . . . . .
H34C H 0.570422 0.631183 0.526063 0.038 Uiso 1 1 calc R . . . .
H34D H 0.502884 0.612947 0.582127 0.038 Uiso 1 1 calc R . . . .
C35D C 0.3161(8) 0.73741(14) -0.0172(6) 0.029(2) Uani 1 1 d . . . . .
H35C H 0.269946 0.724310 -0.013788 0.035 Uiso 1 1 calc R . . . .
H35D H 0.319634 0.741643 -0.086366 0.035 Uiso 1 1 calc R . . . .
C36D C 0.2599(7) 0.75470(15) 0.0423(7) 0.029(2) Uani 1 1 d . . . . .
H36C H 0.222947 0.765433 -0.001145 0.034 Uiso 1 1 calc R . . . .
H36D H 0.199303 0.748846 0.084158 0.034 Uiso 1 1 calc R . . . .
C37D C 0.3613(8) 0.76405(15) 0.1040(7) 0.032(2) Uani 1 1 d . . . . .
H37C H 0.362111 0.779509 0.098588 0.039 Uiso 1 1 calc R . . . .
H37D H 0.355882 0.760129 0.173397 0.039 Uiso 1 1 calc R . . . .
C38D C 0.4691(8) 0.75464(14) 0.0614(7) 0.030(2) Uani 1 1 d . . . . .
H38C H 0.496972 0.763484 0.007823 0.036 Uiso 1 1 calc R . . . .
H38D H 0.533399 0.753244 0.111927 0.036 Uiso 1 1 calc R . . . .
Li1D Li 0.4101(12) 0.6479(2) 0.3783(10) 0.022(3) Uani 1 1 d . . . . .
Li2D Li 0.4410(11) 0.7095(2) 0.1087(9) 0.019(3) Uani 1 1 d . . . . .
Li3 Li 0.6097(14) 0.4451(3) 0.6437(12) 0.037(4) Uani 1 1 d . . . . .
O3 O 0.6250(6) 0.45542(10) 0.5131(5) 0.0383(16) Uani 1 1 d . . . . .
O4 O 0.6117(5) 0.46660(10) 0.7404(4) 0.0316(15) Uani 1 1 d . . . . .
O5 O 0.4617(5) 0.43051(10) 0.6576(4) 0.0294(15) Uani 1 1 d . . . . .
C39 C 0.6794(10) 0.44319(17) 0.4391(7) 0.046(3) Uani 1 1 d . . . . .
H39A H 0.636842 0.429827 0.428136 0.055 Uiso 1 1 calc R . . . .
H39B H 0.762358 0.440056 0.458704 0.055 Uiso 1 1 calc R . . . .
C40 C 0.6727(10) 0.45649(18) 0.3483(8) 0.050(3) Uani 1 1 d . . . . .
H40A H 0.740035 0.453687 0.306928 0.060 Uiso 1 1 calc R . . . .
H40B H 0.598507 0.453900 0.309771 0.060 Uiso 1 1 calc R . . . .
C41 C 0.6768(10) 0.47821(19) 0.3869(8) 0.050(3) Uani 1 1 d . . . . .
H41A H 0.641058 0.488252 0.339294 0.060 Uiso 1 1 calc R . . . .
H41B H 0.758588 0.482593 0.404050 0.060 Uiso 1 1 calc R . . . .
C42 C 0.6035(8) 0.47639(16) 0.4781(7) 0.038(2) Uani 1 1 d . . . . .
H42A H 0.629283 0.486828 0.527876 0.045 Uiso 1 1 calc R . . . .
H42B H 0.518864 0.478529 0.461302 0.045 Uiso 1 1 calc R . . . .
C43 C 0.5207(8) 0.48177(15) 0.7548(7) 0.033(2) Uani 1 1 d . . . . .
H43A H 0.444184 0.476566 0.727606 0.039 Uiso 1 1 calc R . . . .
H43B H 0.539274 0.495112 0.722212 0.039 Uiso 1 1 calc R . . . .
C44 C 0.5159(9) 0.48493(16) 0.8627(7) 0.041(3) Uani 1 1 d . . . . .
H44A H 0.466899 0.474120 0.893008 0.049 Uiso 1 1 calc R . . . .
H44B H 0.485322 0.498985 0.878485 0.049 Uiso 1 1 calc R . . . .
C45 C 0.6457(10) 0.48266(16) 0.8947(7) 0.041(3) Uani 1 1 d . . . . .
H45A H 0.688596 0.495966 0.886181 0.049 Uiso 1 1 calc R . . . .
H45B H 0.654554 0.478276 0.963845 0.049 Uiso 1 1 calc R . . . .
C46 C 0.6892(8) 0.46600(16) 0.8284(7) 0.036(2) Uani 1 1 d . . . . .
H46A H 0.771605 0.468834 0.811997 0.043 Uiso 1 1 calc R . . . .
H46B H 0.685702 0.452096 0.859951 0.043 Uiso 1 1 calc R . . . .
C47 C 0.4135(9) 0.42713(16) 0.7508(6) 0.034(2) Uani 1 1 d . . . . .
H47A H 0.412045 0.440317 0.788580 0.041 Uiso 1 1 calc R . . . .
H47B H 0.460007 0.416588 0.788684 0.041 Uiso 1 1 calc R . . . .
C48 C 0.2900(9) 0.41928(19) 0.7277(8) 0.050(3) Uani 1 1 d . . . . .
H48A H 0.265457 0.409380 0.778450 0.060 Uiso 1 1 calc R . . . .
H48B H 0.233648 0.431091 0.723936 0.060 Uiso 1 1 calc R . . . .
C49 C 0.2949(9) 0.40855(17) 0.6314(7) 0.044(3) Uani 1 1 d . . . . .
H49A H 0.232554 0.413850 0.585260 0.053 Uiso 1 1 calc R . . . .
H49B H 0.285425 0.393228 0.638644 0.053 Uiso 1 1 calc R . . . .
C50 C 0.4179(8) 0.41392(16) 0.5958(7) 0.038(2) Uani 1 1 d . . . . .
H50A H 0.470354 0.401567 0.601274 0.046 Uiso 1 1 calc R . . . .
H50B H 0.412637 0.418522 0.526875 0.046 Uiso 1 1 calc R . . . .
O6 O 0.7426(12) 0.4273(2) 0.667(2) 0.0443(17) Uani 0.618(15) 1 d D U P A 1
C51 C 0.7394(12) 0.4051(2) 0.6762(16) 0.0481(19) Uani 0.618(15) 1 d D U P A 1
H51A H 0.699456 0.398902 0.617523 0.058 Uiso 0.618(15) 1 calc R . P A 1
H51B H 0.694790 0.401166 0.733714 0.058 Uiso 0.618(15) 1 calc R . P A 1
C52 C 0.8633(12) 0.3970(2) 0.6875(15) 0.048(2) Uani 0.618(15) 1 d D U P A 1
H52A H 0.873404 0.388680 0.748103 0.057 Uiso 0.618(15) 1 calc R . P A 1
H52B H 0.881211 0.387915 0.631562 0.057 Uiso 0.618(15) 1 calc R . P A 1
C53 C 0.9421(12) 0.4152(2) 0.6913(15) 0.049(2) Uani 0.618(15) 1 d D U P A 1
H53A H 0.983761 0.416783 0.629912 0.059 Uiso 0.618(15) 1 calc R . P A 1
H53B H 1.000618 0.414174 0.746603 0.059 Uiso 0.618(15) 1 calc R . P A 1
C54 C 0.8596(13) 0.4327(2) 0.7051(16) 0.0465(19) Uani 0.618(15) 1 d D U P A 1
H54A H 0.856840 0.436011 0.775364 0.056 Uiso 0.618(15) 1 calc R . P A 1
H54B H 0.887844 0.445297 0.671124 0.056 Uiso 0.618(15) 1 calc R . P A 1
O6A O 0.7383(19) 0.4260(4) 0.668(4) 0.0451(18) Uani 0.382(15) 1 d D U P A 2
C51A C 0.7316(17) 0.4050(4) 0.632(2) 0.0462(19) Uani 0.382(15) 1 d D U P A 2
H51C H 0.681291 0.404504 0.571559 0.055 Uiso 0.382(15) 1 calc R . P A 2
H51D H 0.696266 0.395815 0.681071 0.055 Uiso 0.382(15) 1 calc R . P A 2
C52A C 0.8535(18) 0.3975(4) 0.612(2) 0.048(2) Uani 0.382(15) 1 d D U P A 2
H52C H 0.869705 0.383812 0.643866 0.057 Uiso 0.382(15) 1 calc R . P A 2
H52D H 0.863575 0.396065 0.541176 0.057 Uiso 0.382(15) 1 calc R . P A 2
C53A C 0.9311(18) 0.4138(4) 0.654(2) 0.049(2) Uani 0.382(15) 1 d D U P A 2
H53C H 1.001470 0.415691 0.614951 0.058 Uiso 0.382(15) 1 calc R . P A 2
H53D H 0.956805 0.410392 0.722008 0.058 Uiso 0.382(15) 1 calc R . P A 2
C54A C 0.857(2) 0.4329(3) 0.651(3) 0.0467(19) Uani 0.382(15) 1 d D U P A 2
H54C H 0.884508 0.442952 0.701331 0.056 Uiso 0.382(15) 1 calc R . P A 2
H54D H 0.860022 0.439699 0.586049 0.056 Uiso 0.382(15) 1 calc R . P A 2
O3D O 0.8572(5) 0.72661(10) 0.9926(4) 0.0302(15) Uani 1 1 d . . . . .
O4D O 0.7033(5) 0.69974(10) 0.8480(4) 0.0309(15) Uani 1 1 d . . . . .
O5D O 0.8679(5) 0.67364(9) 1.0041(4) 0.0260(14) Uani 1 1 d . . . . .
O6D O 0.9801(5) 0.69738(10) 0.8386(4) 0.0318(12) Uani 1 1 d . U . . .
C39D C 0.9514(7) 0.74092(15) 0.9747(7) 0.032(2) Uani 1 1 d . . . . .
H39C H 0.951261 0.744594 0.904633 0.039 Uiso 1 1 calc R . . . .
H39D H 1.028201 0.734486 0.993648 0.039 Uiso 1 1 calc R . . . .
C40D C 0.9313(8) 0.76043(16) 1.0357(7) 0.035(2) Uani 1 1 d . . . . .
H40C H 1.005369 0.765102 1.069519 0.042 Uiso 1 1 calc R . . . .
H40D H 0.899261 0.772020 0.994744 0.042 Uiso 1 1 calc R . . . .
C41D C 0.8424(8) 0.75328(15) 1.1086(7) 0.032(2) Uani 1 1 d . . . . .
H41C H 0.881989 0.746989 1.167176 0.038 Uiso 1 1 calc R . . . .
H41D H 0.792145 0.765032 1.128649 0.038 Uiso 1 1 calc R . . . .
C42D C 0.7728(7) 0.73733(15) 1.0511(6) 0.028(2) Uani 1 1 d . . . . .
H42C H 0.734583 0.727375 1.095024 0.034 Uiso 1 1 calc R . . . .
H42D H 0.711298 0.744171 1.008924 0.034 Uiso 1 1 calc R . . . .
C43D C 0.6075(8) 0.71264(16) 0.8805(7) 0.035(2) Uani 1 1 d . . . . .
H43C H 0.624452 0.727643 0.869712 0.042 Uiso 1 1 calc R . . . .
H43D H 0.596236 0.710415 0.950890 0.042 Uiso 1 1 calc R . . . .
C44D C 0.4992(8) 0.70603(16) 0.8212(6) 0.034(2) Uani 1 1 d . . . . .
H44C H 0.456050 0.694837 0.854401 0.040 Uiso 1 1 calc R . . . .
H44D H 0.445739 0.718021 0.808041 0.040 Uiso 1 1 calc R . . . .
C45D C 0.5500(8) 0.69821(17) 0.7299(7) 0.040(3) Uani 1 1 d . . . . .
H45C H 0.566683 0.709918 0.685304 0.047 Uiso 1 1 calc R . . . .
H45D H 0.495931 0.688222 0.695760 0.047 Uiso 1 1 calc R . . . .
C46D C 0.6624(8) 0.68747(16) 0.7653(6) 0.033(2) Uani 1 1 d . . . . .
H46C H 0.646957 0.672829 0.784661 0.040 Uiso 1 1 calc R . . . .
H46D H 0.720956 0.687472 0.713975 0.040 Uiso 1 1 calc R . . . .
C47D C 0.8375(8) 0.65387(15) 0.9586(6) 0.031(2) Uani 1 1 d . . . . .
H47C H 0.897071 0.649880 0.911481 0.037 Uiso 1 1 calc R . . . .
H47D H 0.759795 0.654798 0.923538 0.037 Uiso 1 1 calc R . . . .
C48D C 0.8344(10) 0.63805(16) 1.0400(7) 0.044(3) Uani 1 1 d . . . . .
H48C H 0.881405 0.625541 1.024409 0.053 Uiso 1 1 calc R . . . .
H48D H 0.752447 0.633598 1.050183 0.053 Uiso 1 1 calc R . . . .
C49D C 0.8863(9) 0.64891(15) 1.1304(7) 0.037(2) Uani 1 1 d . . . . .
H49C H 0.946422 0.640031 1.164423 0.044 Uiso 1 1 calc R . . . .
H49D H 0.824339 0.652408 1.176215 0.044 Uiso 1 1 calc R . . . .
C50D C 0.9413(8) 0.66867(15) 1.0900(6) 0.030(2) Uani 1 1 d . . . . .
H50C H 0.940366 0.680206 1.138073 0.036 Uiso 1 1 calc R . . . .
H50D H 1.023537 0.666062 1.072499 0.036 Uiso 1 1 calc R . . . .
C51D C 1.0888(8) 0.68675(16) 0.8656(6) 0.0341(15) Uani 1 1 d D U . . .
H51E H 1.073352 0.672239 0.886945 0.041 Uiso 0.706(19) 1 calc R . P B 1
H51F H 1.131997 0.694259 0.919143 0.041 Uiso 0.706(19) 1 calc R . P B 1
H51G H 1.078995 0.671387 0.860134 0.041 Uiso 0.294(19) 1 calc R . P B 2
H51H H 1.114830 0.690229 0.933436 0.041 Uiso 0.294(19) 1 calc R . P B 2
C52D C 1.1586(13) 0.6868(2) 0.7739(9) 0.0349(14) Uani 0.706(19) 1 d D U P B 1
H52E H 1.244213 0.685789 0.789206 0.042 Uiso 0.706(19) 1 calc R . P B 1
H52F H 1.133897 0.675329 0.729111 0.042 Uiso 0.706(19) 1 calc R . P B 1
C53D C 1.1252(9) 0.7079(2) 0.7325(12) 0.0352(14) Uani 0.706(19) 1 d D U P B 1
H53E H 1.141979 0.708936 0.662455 0.042 Uiso 0.706(19) 1 calc R . P B 1
H53F H 1.166242 0.719410 0.768551 0.042 Uiso 0.706(19) 1 calc R . P B 1
C54D C 0.9940(7) 0.70821(16) 0.7479(7) 0.0347(15) Uani 1 1 d D U . . .
H54E H 0.964747 0.722768 0.751872 0.042 Uiso 0.706(19) 1 calc R . P B 1
H54F H 0.950446 0.700954 0.693793 0.042 Uiso 0.706(19) 1 calc R . P B 1
H54G H 1.002658 0.723439 0.759539 0.042 Uiso 0.294(19) 1 calc R . P B 2
H54H H 0.924399 0.705891 0.703417 0.042 Uiso 0.294(19) 1 calc R . P B 2
Li3D Li 0.8508(12) 0.6989(2) 0.9256(10) 0.028(3) Uani 1 1 d . . . . .
C53E C 1.104(2) 0.6995(6) 0.7033(17) 0.0352(14) Uani 0.294(19) 1 d D U P B 2
H53G H 1.086292 0.686806 0.664075 0.042 Uiso 0.294(19) 1 calc R . P B 2
H53H H 1.142122 0.710074 0.662485 0.042 Uiso 0.294(19) 1 calc R . P B 2
C52E C 1.1772(19) 0.6946(7) 0.7943(16) 0.0349(14) Uani 0.294(19) 1 d D U P B 2
H52G H 1.218207 0.707242 0.819762 0.042 Uiso 0.294(19) 1 calc R . P B 2
H52H H 1.236331 0.683660 0.781506 0.042 Uiso 0.294(19) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Gd1 Fe1 3.2187(12) . ?
Gd1 Fe2 3.2306(12) . ?
Gd1 Fe3 3.2408(12) . ?
Gd1 C1 2.568(8) . ?
Gd1 C6 2.583(8) . ?
Gd1 C11 2.555(8) . ?
Gd1 C16 2.581(8) . ?
Gd1 C21 2.561(8) . ?
Gd1 C26 2.564(9) . ?
Gd1 Li1 2.719(14) . ?
Gd1 Li2 2.725(14) . ?
Fe1 C1 2.115(8) . ?
Fe1 C2 2.034(9) . ?
Fe1 C3 2.034(8) . ?
Fe1 C4 2.036(8) . ?
Fe1 C5 2.045(8) . ?
Fe1 C6 2.108(8) . ?
Fe1 C7 2.044(7) . ?
Fe1 C8 2.048(8) . ?
Fe1 C9 2.052(8) . ?
Fe1 C10 2.048(8) . ?
Fe2 C11 2.111(7) . ?
Fe2 C12 2.040(8) . ?
Fe2 C13 2.042(8) . ?
Fe2 C14 2.059(9) . ?
Fe2 C15 2.042(8) . ?
Fe2 C16 2.113(9) . ?
Fe2 C17 2.043(8) . ?
Fe2 C18 2.048(8) . ?
Fe2 C19 2.038(8) . ?
Fe2 C20 2.038(8) . ?
Fe3 C21 2.086(8) . ?
Fe3 C22 2.050(8) . ?
Fe3 C23 2.040(8) . ?
Fe3 C24 2.053(8) . ?
Fe3 C25 2.049(9) . ?
Fe3 C26 2.087(8) . ?
Fe3 C27 2.040(8) . ?
Fe3 C28 2.038(9) . ?
Fe3 C29 2.050(8) . ?
Fe3 C30 2.044(8) . ?
O2 C35 1.435(10) . ?
O2 C38 1.439(10) . ?
O2 Li2 1.954(15) . ?
C1 C2 1.452(12) . ?
C1 C5 1.461(11) . ?
C1 Li1 2.224(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.419(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.449(11) . ?
C6 C10 1.443(11) . ?
C6 Li2 2.208(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.428(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.416(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.425(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.457(11) . ?
C11 C15 1.450(12) . ?
C11 Li1 2.272(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.417(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.438(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.432(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.450(12) . ?
C16 C20 1.457(12) . ?
C16 Li2 2.216(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.428(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.416(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.457(13) . ?
C21 C25 1.463(12) . ?
C21 Li1 2.205(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.433(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.416(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.414(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.444(12) . ?
C26 C30 1.440(11) . ?
C26 Li2 2.256(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.427(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.424(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.418(12) . ?
C30 H30 0.9500 . ?
O1 C31 1.428(9) . ?
O1 C34 1.450(9) . ?
O1 Li1 1.935(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.505(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.475(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.479(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.531(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.516(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Gd1D Fe1D 3.1953(12) . ?
Gd1D Fe2D 3.2201(12) . ?
Gd1D Fe3D 3.2688(12) . ?
Gd1D C1D 2.566(9) . ?
Gd1D C6D 2.576(8) . ?
Gd1D C11D 2.564(8) . ?
Gd1D C16D 2.579(8) . ?
Gd1D C21D 2.582(8) . ?
Gd1D C26D 2.563(8) . ?
Gd1D Li1D 2.731(13) . ?
Gd1D Li2D 2.696(14) . ?
Fe1D C1D 2.105(8) . ?
Fe1D C2D 2.049(8) . ?
Fe1D C3D 2.036(8) . ?
Fe1D C4D 2.046(8) . ?
Fe1D C5D 2.033(8) . ?
Fe1D C6D 2.104(9) . ?
Fe1D C7D 2.037(8) . ?
Fe1D C8D 2.042(8) . ?
Fe1D C9D 2.040(8) . ?
Fe1D C10D 2.035(8) . ?
Fe2D C11D 2.105(8) . ?
Fe2D C12D 2.043(8) . ?
Fe2D C13D 2.042(8) . ?
Fe2D C14D 2.034(8) . ?
Fe2D C15D 2.041(9) . ?
Fe2D C16D 2.087(8) . ?
Fe2D C17D 2.053(9) . ?
Fe2D C18D 2.040(9) . ?
Fe2D C19D 2.024(8) . ?
Fe2D C20D 2.031(7) . ?
Fe3D C21D 2.088(8) . ?
Fe3D C22D 2.066(9) . ?
Fe3D C23D 2.051(8) . ?
Fe3D C24D 2.052(7) . ?
Fe3D C25D 2.054(8) . ?
Fe3D C26D 2.107(8) . ?
Fe3D C27D 2.043(8) . ?
Fe3D C28D 2.054(8) . ?
Fe3D C29D 2.049(9) . ?
Fe3D C30D 2.041(8) . ?
O1D C31D 1.439(11) . ?
O1D C34D 1.442(10) . ?
O1D Li1D 1.935(14) . ?
O2D C35D 1.440(10) . ?
O2D C38D 1.441(10) . ?
O2D Li2D 1.957(15) . ?
C1D C2D 1.453(12) . ?
C1D C5D 1.443(13) . ?
C1D Li1D 2.274(15) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.422(12) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.415(12) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.427(12) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.451(11) . ?
C6D C10D 1.465(12) . ?
C6D Li2D 2.171(16) . ?
C7D H7D 0.9500 . ?
C7D C8D 1.403(11) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.430(12) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.409(12) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.432(12) . ?
C11D C15D 1.461(12) . ?
C11D Li1D 2.240(16) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.430(12) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.427(13) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.437(13) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.446(12) . ?
C16D C20D 1.449(11) . ?
C16D Li2D 2.198(15) . ?
C17D H17D 0.9500 . ?
C17D C18D 1.411(12) . ?
C18D H18D 0.9500 . ?
C18D C19D 1.392(13) . ?
C19D H19D 0.9500 . ?
C19D C20D 1.418(12) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.471(11) . ?
C21D C25D 1.444(12) . ?
C21D Li1D 2.271(17) . ?
C22D H22D 0.9500 . ?
C22D C23D 1.415(12) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.414(12) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.439(11) . ?
C25D H25D 0.9500 . ?
C26D C27D 1.435(12) . ?
C26D C30D 1.448(12) . ?
C26D Li2D 2.202(15) . ?
C27D H27D 0.9500 . ?
C27D C28D 1.411(12) . ?
C28D H28D 0.9500 . ?
C28D C29D 1.417(13) . ?
C29D H29D 0.9500 . ?
C29D C30D 1.420(12) . ?
C30D H30D 0.9500 . ?
C31D H31C 0.9900 . ?
C31D H31D 0.9900 . ?
C31D C32D 1.505(15) . ?
C32D H32C 0.9900 . ?
C32D H32D 0.9900 . ?
C32D C33D 1.550(15) . ?
C33D H33C 0.9900 . ?
C33D H33D 0.9900 . ?
C33D C34D 1.502(13) . ?
C34D H34C 0.9900 . ?
C34D H34D 0.9900 . ?
C35D H35C 0.9900 . ?
C35D H35D 0.9900 . ?
C35D C36D 1.530(13) . ?
C36D H36C 0.9900 . ?
C36D H36D 0.9900 . ?
C36D C37D 1.523(12) . ?
C37D H37C 0.9900 . ?
C37D H37D 0.9900 . ?
C37D C38D 1.507(12) . ?
C38D H38C 0.9900 . ?
C38D H38D 0.9900 . ?
Li3 O3 1.925(18) . ?
Li3 O4 1.908(17) . ?
Li3 O5 1.943(16) . ?
Li3 O6 1.91(2) . ?
Li3 O6A 1.93(3) . ?
O3 C39 1.441(11) . ?
O3 C42 1.440(12) . ?
O4 C43 1.438(11) . ?
O4 C46 1.464(10) . ?
O5 C47 1.430(10) . ?
O5 C50 1.434(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.508(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.485(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.540(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.498(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.530(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.499(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.512(14) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.493(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.541(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
O6 C51 1.426(10) . ?
O6 C54 1.450(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.504(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.469(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.476(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O6A C51A 1.427(10) . ?
O6A C54A 1.450(10) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.504(11) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.470(12) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.478(11) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
O3D C39D 1.438(10) . ?
O3D C42D 1.450(10) . ?
O3D Li3D 1.996(17) . ?
O4D C43D 1.452(10) . ?
O4D C46D 1.441(11) . ?
O4D Li3D 1.949(16) . ?
O5D C47D 1.444(11) . ?
O5D C50D 1.450(10) . ?
O5D Li3D 1.944(16) . ?
O6D C51D 1.446(11) . ?
O6D C54D 1.439(11) . ?
O6D Li3D 1.937(14) . ?
C39D H39C 0.9900 . ?
C39D H39D 0.9900 . ?
C39D C40D 1.524(13) . ?
C40D H40C 0.9900 . ?
C40D H40D 0.9900 . ?
C40D C41D 1.523(13) . ?
C41D H41C 0.9900 . ?
C41D H41D 0.9900 . ?
C41D C42D 1.495(13) . ?
C42D H42C 0.9900 . ?
C42D H42D 0.9900 . ?
C43D H43C 0.9900 . ?
C43D H43D 0.9900 . ?
C43D C44D 1.507(13) . ?
C44D H44C 0.9900 . ?
C44D H44D 0.9900 . ?
C44D C45D 1.489(13) . ?
C45D H45C 0.9900 . ?
C45D H45D 0.9900 . ?
C45D C46D 1.513(12) . ?
C46D H46C 0.9900 . ?
C46D H46D 0.9900 . ?
C47D H47C 0.9900 . ?
C47D H47D 0.9900 . ?
C47D C48D 1.509(13) . ?
C48D H48C 0.9900 . ?
C48D H48D 0.9900 . ?
C48D C49D 1.520(13) . ?
C49D H49C 0.9900 . ?
C49D H49D 0.9900 . ?
C49D C50D 1.524(13) . ?
C50D H50C 0.9900 . ?
C50D H50D 0.9900 . ?
C51D H51E 0.9900 . ?
C51D H51F 0.9900 . ?
C51D H51G 0.9900 . ?
C51D H51H 0.9900 . ?
C51D C52D 1.517(10) . ?
C51D C52E 1.518(10) . ?
C52D H52E 0.9900 . ?
C52D H52F 0.9900 . ?
C52D C53D 1.507(16) . ?
C53D H53E 0.9900 . ?
C53D H53F 0.9900 . ?
C53D C54D 1.516(10) . ?
C54D H54E 0.9900 . ?
C54D H54F 0.9900 . ?
C54D H54G 0.9900 . ?
C54D H54H 0.9900 . ?
C54D C53E 1.519(10) . ?
C53E H53G 0.9900 . ?
C53E H53H 0.9900 . ?
C53E C52E 1.506(16) . ?
C52E H52G 0.9900 . ?
C52E H52H 0.9900 . ?

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 Gd1 Fe2 118.92(3) . . ?
Fe1 Gd1 Fe3 121.10(3) . . ?
Fe2 Gd1 Fe3 119.96(3) . . ?
C1 Gd1 Fe1 40.96(18) . . ?
C1 Gd1 Fe2 110.64(19) . . ?
C1 Gd1 Fe3 114.70(19) . . ?
C1 Gd1 C6 81.6(2) . . ?
C1 Gd1 C16 128.0(3) . . ?
C1 Gd1 Li1 49.6(4) . . ?
C1 Gd1 Li2 130.2(3) . . ?
C6 Gd1 Fe1 40.79(17) . . ?
C6 Gd1 Fe2 116.38(17) . . ?
C6 Gd1 Fe3 107.42(18) . . ?
C6 Gd1 Li1 130.6(4) . . ?
C6 Gd1 Li2 49.1(3) . . ?
C11 Gd1 Fe1 114.11(18) . . ?
C11 Gd1 Fe2 40.74(17) . . ?
C11 Gd1 Fe3 110.61(18) . . ?
C11 Gd1 C1 82.7(3) . . ?
C11 Gd1 C6 142.0(3) . . ?
C11 Gd1 C16 81.4(3) . . ?
C11 Gd1 C21 82.8(3) . . ?
C11 Gd1 C26 127.9(3) . . ?
C11 Gd1 Li1 50.9(4) . . ?
C11 Gd1 Li2 130.2(3) . . ?
C16 Gd1 Fe1 105.7(2) . . ?
C16 Gd1 Fe2 40.76(19) . . ?
C16 Gd1 Fe3 117.3(2) . . ?
C16 Gd1 C6 81.5(3) . . ?
C16 Gd1 Li1 131.8(4) . . ?
C16 Gd1 Li2 49.3(3) . . ?
C21 Gd1 Fe1 112.37(19) . . ?
C21 Gd1 Fe2 114.4(2) . . ?
C21 Gd1 Fe3 40.03(18) . . ?
C21 Gd1 C1 83.6(3) . . ?
C21 Gd1 C6 129.1(3) . . ?
C21 Gd1 C16 142.0(3) . . ?
C21 Gd1 C26 79.9(3) . . ?
C21 Gd1 Li1 49.2(4) . . ?
C21 Gd1 Li2 129.9(3) . . ?
C26 Gd1 Fe1 118.0(2) . . ?
C26 Gd1 Fe2 107.0(2) . . ?
C26 Gd1 Fe3 40.04(18) . . ?
C26 Gd1 C1 142.3(3) . . ?
C26 Gd1 C6 83.1(3) . . ?
C26 Gd1 C16 83.0(3) . . ?
C26 Gd1 Li1 128.8(4) . . ?
C26 Gd1 Li2 50.4(3) . . ?
Li1 Gd1 Fe1 90.5(3) . . ?
Li1 Gd1 Fe2 91.6(3) . . ?
Li1 Gd1 Fe3 89.2(3) . . ?
Li1 Gd1 Li2 178.8(4) . . ?
Li2 Gd1 Fe1 89.3(3) . . ?
Li2 Gd1 Fe2 89.5(3) . . ?
Li2 Gd1 Fe3 89.9(3) . . ?
C1 Fe1 Gd1 52.8(2) . . ?
C2 Fe1 Gd1 77.4(2) . . ?
C2 Fe1 C1 40.9(3) . . ?
C2 Fe1 C3 40.8(3) . . ?
C2 Fe1 C4 68.1(3) . . ?
C2 Fe1 C5 67.2(3) . . ?
C2 Fe1 C6 123.1(3) . . ?
C2 Fe1 C7 109.7(3) . . ?
C2 Fe1 C8 123.6(3) . . ?
C2 Fe1 C9 158.7(3) . . ?
C2 Fe1 C10 159.5(3) . . ?
C3 Fe1 Gd1 117.6(2) . . ?
C3 Fe1 C1 70.3(3) . . ?
C3 Fe1 C4 40.9(3) . . ?
C3 Fe1 C5 68.4(3) . . ?
C3 Fe1 C6 159.1(3) . . ?
C3 Fe1 C7 123.2(3) . . ?
C3 Fe1 C8 106.2(3) . . ?
C3 Fe1 C9 121.5(3) . . ?
C3 Fe1 C10 158.5(3) . . ?
C4 Fe1 Gd1 120.7(2) . . ?
C4 Fe1 C1 70.0(3) . . ?
C4 Fe1 C5 40.6(3) . . ?
C4 Fe1 C6 158.6(3) . . ?
C4 Fe1 C7 158.7(3) . . ?
C4 Fe1 C8 121.3(3) . . ?
C4 Fe1 C9 106.3(3) . . ?
C4 Fe1 C10 123.0(3) . . ?
C5 Fe1 Gd1 82.1(2) . . ?
C5 Fe1 C1 41.1(3) . . ?
C5 Fe1 C6 122.7(3) . . ?
C5 Fe1 C8 157.9(3) . . ?
C5 Fe1 C9 122.7(3) . . ?
C5 Fe1 C10 108.9(3) . . ?
C6 Fe1 Gd1 53.2(2) . . ?
C6 Fe1 C1 105.7(3) . . ?
C7 Fe1 Gd1 77.8(2) . . ?
C7 Fe1 C1 123.2(3) . . ?
C7 Fe1 C5 159.8(3) . . ?
C7 Fe1 C6 40.8(3) . . ?
C7 Fe1 C8 40.9(3) . . ?
C7 Fe1 C9 67.7(3) . . ?
C7 Fe1 C10 66.7(3) . . ?
C8 Fe1 Gd1 117.9(2) . . ?
C8 Fe1 C1 159.4(3) . . ?
C8 Fe1 C6 70.0(3) . . ?
C8 Fe1 C9 40.4(3) . . ?
C9 Fe1 Gd1 120.8(2) . . ?
C9 Fe1 C1 158.6(3) . . ?
C9 Fe1 C6 69.7(3) . . ?
C10 Fe1 Gd1 82.2(2) . . ?
C10 Fe1 C1 122.7(3) . . ?
C10 Fe1 C6 40.6(3) . . ?
C10 Fe1 C8 67.8(3) . . ?
C10 Fe1 C9 40.7(3) . . ?
C11 Fe2 Gd1 52.2(2) . . ?
C11 Fe2 C16 104.9(3) . . ?
C12 Fe2 Gd1 76.3(2) . . ?
C12 Fe2 C11 41.1(3) . . ?
C12 Fe2 C13 40.6(3) . . ?
C12 Fe2 C14 68.1(3) . . ?
C12 Fe2 C15 66.9(3) . . ?
C12 Fe2 C16 120.9(3) . . ?
C12 Fe2 C17 109.7(4) . . ?
C12 Fe2 C18 125.3(4) . . ?
C13 Fe2 Gd1 116.4(2) . . ?
C13 Fe2 C11 70.4(3) . . ?
C13 Fe2 C14 41.1(3) . . ?
C13 Fe2 C15 68.4(3) . . ?
C13 Fe2 C16 156.2(3) . . ?
C13 Fe2 C17 121.8(3) . . ?
C13 Fe2 C18 107.1(3) . . ?
C14 Fe2 Gd1 120.8(2) . . ?
C14 Fe2 C11 70.3(3) . . ?
C14 Fe2 C16 161.0(3) . . ?
C15 Fe2 Gd1 82.3(2) . . ?
C15 Fe2 C11 40.8(3) . . ?
C15 Fe2 C14 40.9(3) . . ?
C15 Fe2 C16 123.9(3) . . ?
C15 Fe2 C17 161.6(3) . . ?
C15 Fe2 C18 156.9(4) . . ?
C16 Fe2 Gd1 52.9(2) . . ?
C17 Fe2 Gd1 79.4(2) . . ?
C17 Fe2 C11 124.5(3) . . ?
C17 Fe2 C14 156.6(3) . . ?
C17 Fe2 C16 40.8(3) . . ?
C17 Fe2 C18 40.0(3) . . ?
C18 Fe2 Gd1 118.3(2) . . ?
C18 Fe2 C11 161.2(4) . . ?
C18 Fe2 C14 120.8(3) . . ?
C18 Fe2 C16 69.5(3) . . ?
C19 Fe2 Gd1 119.8(3) . . ?
C19 Fe2 C11 155.8(4) . . ?
C19 Fe2 C12 161.5(4) . . ?
C19 Fe2 C13 123.7(3) . . ?
C19 Fe2 C14 106.5(3) . . ?
C19 Fe2 C15 121.4(4) . . ?
C19 Fe2 C16 70.1(3) . . ?
C19 Fe2 C17 67.8(4) . . ?
C19 Fe2 C18 40.9(4) . . ?
C19 Fe2 C20 40.7(3) . . ?
C20 Fe2 Gd1 80.6(2) . . ?
C20 Fe2 C11 120.4(3) . . ?
C20 Fe2 C12 156.9(3) . . ?
C20 Fe2 C13 161.3(3) . . ?
C20 Fe2 C14 124.6(3) . . ?
C20 Fe2 C15 108.7(4) . . ?
C20 Fe2 C16 41.0(3) . . ?
C20 Fe2 C17 66.8(4) . . ?
C20 Fe2 C18 67.8(4) . . ?
C21 Fe3 Gd1 52.2(2) . . ?
C21 Fe3 C26 104.2(3) . . ?
C22 Fe3 Gd1 77.8(2) . . ?
C22 Fe3 C21 41.2(3) . . ?
C22 Fe3 C24 68.1(3) . . ?
C22 Fe3 C26 122.7(3) . . ?
C22 Fe3 C29 158.3(3) . . ?
C23 Fe3 Gd1 117.9(3) . . ?
C23 Fe3 C21 70.5(3) . . ?
C23 Fe3 C22 41.0(3) . . ?
C23 Fe3 C24 40.5(4) . . ?
C23 Fe3 C25 67.9(4) . . ?
C23 Fe3 C26 159.9(4) . . ?
C23 Fe3 C29 121.7(3) . . ?
C23 Fe3 C30 158.0(3) . . ?
C24 Fe3 Gd1 120.0(3) . . ?
C24 Fe3 C21 70.2(3) . . ?
C24 Fe3 C26 157.5(4) . . ?
C25 Fe3 Gd1 81.6(2) . . ?
C25 Fe3 C21 41.4(3) . . ?
C25 Fe3 C22 67.4(4) . . ?
C25 Fe3 C24 40.3(3) . . ?
C25 Fe3 C26 121.5(3) . . ?
C25 Fe3 C29 123.7(3) . . ?
C26 Fe3 Gd1 52.2(2) . . ?
C27 Fe3 Gd1 76.5(2) . . ?
C27 Fe3 C21 120.9(3) . . ?
C27 Fe3 C22 108.5(3) . . ?
C27 Fe3 C23 124.2(4) . . ?
C27 Fe3 C24 160.3(4) . . ?
C27 Fe3 C25 158.1(3) . . ?
C27 Fe3 C26 41.0(3) . . ?
C27 Fe3 C29 68.3(3) . . ?
C27 Fe3 C30 67.0(3) . . ?
C28 Fe3 Gd1 116.7(2) . . ?
C28 Fe3 C21 157.6(3) . . ?
C28 Fe3 C22 122.6(4) . . ?
C28 Fe3 C23 107.1(4) . . ?
C28 Fe3 C24 123.2(3) . . ?
C28 Fe3 C25 159.7(3) . . ?
C28 Fe3 C26 70.1(3) . . ?
C28 Fe3 C27 41.0(3) . . ?
C28 Fe3 C29 40.8(3) . . ?
C28 Fe3 C30 67.9(3) . . ?
C29 Fe3 Gd1 120.3(2) . . ?
C29 Fe3 C21 159.3(3) . . ?
C29 Fe3 C24 107.3(3) . . ?
C29 Fe3 C26 69.9(3) . . ?
C30 Fe3 Gd1 82.0(2) . . ?
C30 Fe3 C21 122.6(3) . . ?
C30 Fe3 C22 159.8(3) . . ?
C30 Fe3 C24 123.0(3) . . ?
C30 Fe3 C25 108.9(4) . . ?
C30 Fe3 C26 40.8(3) . . ?
C30 Fe3 C29 40.5(3) . . ?
C35 O2 C38 106.4(6) . . ?
C35 O2 Li2 114.7(6) . . ?
C38 O2 Li2 119.7(7) . . ?
Fe1 C1 Gd1 86.3(3) . . ?
Fe1 C1 Li1 154.6(6) . . ?
C2 C1 Gd1 113.3(5) . . ?
C2 C1 Fe1 66.6(4) . . ?
C2 C1 C5 101.6(7) . . ?
C2 C1 Li1 126.6(7) . . ?
C5 C1 Gd1 122.3(6) . . ?
C5 C1 Fe1 66.9(4) . . ?
C5 C1 Li1 122.6(7) . . ?
Li1 C1 Gd1 68.7(4) . . ?
Fe1 C2 H2 125.8 . . ?
C1 C2 Fe1 72.5(5) . . ?
C1 C2 H2 123.7 . . ?
C3 C2 Fe1 69.6(5) . . ?
C3 C2 C1 112.6(7) . . ?
C3 C2 H2 123.7 . . ?
Fe1 C3 H3 125.6 . . ?
C2 C3 Fe1 69.6(5) . . ?
C2 C3 H3 126.7 . . ?
C2 C3 C4 106.5(7) . . ?
C4 C3 Fe1 69.6(4) . . ?
C4 C3 H3 126.7 . . ?
Fe1 C4 H4 125.9 . . ?
C3 C4 Fe1 69.5(4) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 Fe1 70.0(4) . . ?
C5 C4 C3 107.7(7) . . ?
C5 C4 H4 126.2 . . ?
Fe1 C5 H5 126.1 . . ?
C1 C5 Fe1 72.0(4) . . ?
C1 C5 H5 124.2 . . ?
C4 C5 Fe1 69.3(4) . . ?
C4 C5 C1 111.6(7) . . ?
C4 C5 H5 124.2 . . ?
Fe1 C6 Gd1 86.0(3) . . ?
Fe1 C6 Li2 152.3(5) . . ?
C7 C6 Gd1 113.4(5) . . ?
C7 C6 Fe1 67.2(4) . . ?
C7 C6 Li2 111.6(6) . . ?
C10 C6 Gd1 122.5(5) . . ?
C10 C6 Fe1 67.5(4) . . ?
C10 C6 C7 102.0(7) . . ?
C10 C6 Li2 135.9(7) . . ?
Li2 C6 Gd1 68.8(4) . . ?
Fe1 C7 H7 125.9 . . ?
C6 C7 Fe1 72.0(4) . . ?
C6 C7 H7 124.0 . . ?
C8 C7 Fe1 69.7(4) . . ?
C8 C7 C6 111.9(7) . . ?
C8 C7 H7 124.0 . . ?
Fe1 C8 H8 125.6 . . ?
C7 C8 Fe1 69.4(4) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 Fe1 70.0(5) . . ?
C9 C8 C7 106.8(7) . . ?
C9 C8 H8 126.6 . . ?
Fe1 C9 H9 126.0 . . ?
C8 C9 Fe1 69.6(5) . . ?
C8 C9 H9 126.4 . . ?
C8 C9 C10 107.1(7) . . ?
C10 C9 Fe1 69.5(5) . . ?
C10 C9 H9 126.4 . . ?
Fe1 C10 H10 125.9 . . ?
C6 C10 Fe1 71.9(5) . . ?
C6 C10 H10 124.0 . . ?
C9 C10 Fe1 69.8(5) . . ?
C9 C10 C6 112.1(7) . . ?
C9 C10 H10 124.0 . . ?
Fe2 C11 Gd1 87.1(3) . . ?
Fe2 C11 Li1 155.1(6) . . ?
C12 C11 Gd1 112.3(6) . . ?
C12 C11 Fe2 66.8(4) . . ?
C12 C11 Li1 124.8(7) . . ?
C15 C11 Gd1 124.6(5) . . ?
C15 C11 Fe2 67.0(4) . . ?
C15 C11 C12 101.4(7) . . ?
C15 C11 Li1 124.0(7) . . ?
Li1 C11 Gd1 68.3(4) . . ?
Fe2 C12 H12 126.1 . . ?
C11 C12 Fe2 72.1(4) . . ?
C11 C12 H12 123.6 . . ?
C13 C12 Fe2 69.8(5) . . ?
C13 C12 C11 112.7(8) . . ?
C13 C12 H12 123.6 . . ?
Fe2 C13 H13 125.3 . . ?
C12 C13 Fe2 69.6(4) . . ?
C12 C13 H13 126.5 . . ?
C12 C13 C14 107.0(7) . . ?
C14 C13 Fe2 70.1(5) . . ?
C14 C13 H13 126.5 . . ?
Fe2 C14 H14 126.9 . . ?
C13 C14 Fe2 68.8(5) . . ?
C13 C14 H14 126.9 . . ?
C15 C14 Fe2 68.9(5) . . ?
C15 C14 C13 106.2(7) . . ?
C15 C14 H14 126.9 . . ?
Fe2 C15 H15 125.6 . . ?
C11 C15 Fe2 72.1(4) . . ?
C11 C15 H15 123.6 . . ?
C14 C15 Fe2 70.2(5) . . ?
C14 C15 C11 112.7(7) . . ?
C14 C15 H15 123.6 . . ?
Fe2 C16 Gd1 86.4(3) . . ?
Fe2 C16 Li2 152.7(5) . . ?
C17 C16 Gd1 117.1(6) . . ?
C17 C16 Fe2 67.0(5) . . ?
C17 C16 C20 101.3(7) . . ?
C17 C16 Li2 113.9(7) . . ?
C20 C16 Gd1 119.2(6) . . ?
C20 C16 Fe2 66.7(5) . . ?
C20 C16 Li2 135.0(7) . . ?
Li2 C16 Gd1 68.7(4) . . ?
Fe2 C17 H17 125.6 . . ?
C16 C17 Fe2 72.2(5) . . ?
C16 C17 H17 123.6 . . ?
C18 C17 Fe2 70.2(5) . . ?
C18 C17 C16 112.8(8) . . ?
C18 C17 H17 123.6 . . ?
Fe2 C18 H18 126.2 . . ?
C17 C18 Fe2 69.8(5) . . ?
C17 C18 H18 126.4 . . ?
C17 C18 C19 107.2(8) . . ?
C19 C18 Fe2 69.2(5) . . ?
C19 C18 H18 126.4 . . ?
Fe2 C19 H19 125.3 . . ?
C18 C19 Fe2 69.9(5) . . ?
C18 C19 H19 126.7 . . ?
C20 C19 Fe2 69.7(4) . . ?
C20 C19 C18 106.6(7) . . ?
C20 C19 H19 126.7 . . ?
Fe2 C20 H20 125.8 . . ?
C16 C20 Fe2 72.2(5) . . ?
C16 C20 H20 123.9 . . ?
C19 C20 Fe2 69.7(5) . . ?
C19 C20 C16 112.2(8) . . ?
C19 C20 H20 123.9 . . ?
Fe3 C21 Gd1 87.8(3) . . ?
Fe3 C21 Li1 156.8(6) . . ?
C22 C21 Gd1 115.6(6) . . ?
C22 C21 Fe3 68.0(5) . . ?
C22 C21 C25 102.3(7) . . ?
C22 C21 Li1 123.3(7) . . ?
C25 C21 Gd1 122.9(6) . . ?
C25 C21 Fe3 67.9(5) . . ?
C25 C21 Li1 122.4(8) . . ?
Li1 C21 Gd1 69.1(4) . . ?
Fe3 C22 H22 127.3 . . ?
C21 C22 Fe3 70.7(5) . . ?
C21 C22 H22 124.5 . . ?
C23 C22 Fe3 69.1(5) . . ?
C23 C22 C21 111.0(8) . . ?
C23 C22 H22 124.5 . . ?
Fe3 C23 H23 125.3 . . ?
C22 C23 Fe3 69.8(5) . . ?
C22 C23 H23 126.3 . . ?
C24 C23 Fe3 70.2(5) . . ?
C24 C23 C22 107.5(8) . . ?
C24 C23 H23 126.3 . . ?
Fe3 C24 H24 126.4 . . ?
C23 C24 Fe3 69.3(5) . . ?
C23 C24 H24 126.2 . . ?
C25 C24 Fe3 69.7(5) . . ?
C25 C24 C23 107.6(8) . . ?
C25 C24 H24 126.2 . . ?
Fe3 C25 H25 126.8 . . ?
C21 C25 Fe3 70.6(5) . . ?
C21 C25 H25 124.2 . . ?
C24 C25 Fe3 70.0(5) . . ?
C24 C25 C21 111.6(8) . . ?
C24 C25 H25 124.2 . . ?
Fe3 C26 Gd1 87.7(3) . . ?
Fe3 C26 Li2 153.8(6) . . ?
C27 C26 Gd1 113.1(6) . . ?
C27 C26 Fe3 67.8(5) . . ?
C27 C26 Li2 110.6(7) . . ?
C30 C26 Gd1 124.5(6) . . ?
C30 C26 Fe3 68.0(4) . . ?
C30 C26 C27 102.8(7) . . ?
C30 C26 Li2 134.5(7) . . ?
Li2 C26 Gd1 68.5(4) . . ?
Fe3 C27 H27 126.5 . . ?
C26 C27 Fe3 71.2(5) . . ?
C26 C27 H27 124.4 . . ?
C28 C27 Fe3 69.5(5) . . ?
C28 C27 C26 111.1(7) . . ?
C28 C27 H27 124.4 . . ?
Fe3 C28 H28 125.6 . . ?
C27 C28 Fe3 69.6(5) . . ?
C27 C28 H28 126.4 . . ?
C29 C28 Fe3 70.1(5) . . ?
C29 C28 C27 107.3(7) . . ?
C29 C28 H28 126.4 . . ?
Fe3 C29 H29 126.2 . . ?
C28 C29 Fe3 69.2(5) . . ?
C28 C29 H29 126.7 . . ?
C30 C29 Fe3 69.5(5) . . ?
C30 C29 C28 106.7(7) . . ?
C30 C29 H29 126.7 . . ?
Fe3 C30 H30 126.5 . . ?
C26 C30 Fe3 71.2(5) . . ?
C26 C30 H30 124.0 . . ?
C29 C30 Fe3 70.0(5) . . ?
C29 C30 C26 112.1(8) . . ?
C29 C30 H30 124.0 . . ?
C31 O1 C34 104.8(6) . . ?
C31 O1 Li1 123.0(7) . . ?
C34 O1 Li1 117.3(7) . . ?
O1 C31 H31A 110.5 . . ?
O1 C31 H31B 110.5 . . ?
O1 C31 C32 106.2(7) . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 H31A 110.5 . . ?
C32 C31 H31B 110.5 . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C33 C32 C31 105.5(7) . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C32 C33 H33A 110.7 . . ?
C32 C33 H33B 110.7 . . ?
C32 C33 C34 105.1(7) . . ?
H33A C33 H33B 108.8 . . ?
C34 C33 H33A 110.7 . . ?
C34 C33 H33B 110.7 . . ?
O1 C34 C33 104.4(7) . . ?
O1 C34 H34A 110.9 . . ?
O1 C34 H34B 110.9 . . ?
C33 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
O2 C35 H35A 110.3 . . ?
O2 C35 H35B 110.3 . . ?
O2 C35 C36 107.0(7) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
C35 C36 H36A 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C37 C36 C35 104.8(8) . . ?
C37 C36 H36A 110.8 . . ?
C37 C36 H36B 110.8 . . ?
C36 C37 H37A 111.0 . . ?
C36 C37 H37B 111.0 . . ?
C36 C37 C38 103.8(7) . . ?
H37A C37 H37B 109.0 . . ?
C38 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
O2 C38 C37 104.9(7) . . ?
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 . . ?
C1 Li1 Gd1 61.6(4) . . ?
C1 Li1 C11 97.6(6) . . ?
C11 Li1 Gd1 60.8(4) . . ?
C21 Li1 Gd1 61.6(4) . . ?
C21 Li1 C1 101.0(7) . . ?
C21 Li1 C11 98.2(6) . . ?
O1 Li1 Gd1 167.4(8) . . ?
O1 Li1 C1 112.8(7) . . ?
O1 Li1 C11 131.7(8) . . ?
O1 Li1 C21 110.9(7) . . ?
O2 Li2 Gd1 165.4(7) . . ?
O2 Li2 C6 115.9(7) . . ?
O2 Li2 C16 131.0(7) . . ?
O2 Li2 C26 106.7(7) . . ?
C6 Li2 Gd1 62.1(4) . . ?
C6 Li2 C16 99.2(6) . . ?
C6 Li2 C26 99.7(6) . . ?
C16 Li2 Gd1 62.0(4) . . ?
C16 Li2 C26 99.3(6) . . ?
C26 Li2 Gd1 61.1(4) . . ?
Fe1D Gd1D Fe2D 122.27(3) . . ?
Fe1D Gd1D Fe3D 119.16(3) . . ?
Fe2D Gd1D Fe3D 118.50(3) . . ?
C1D Gd1D Fe1D 41.06(17) . . ?
C1D Gd1D Fe2D 113.4(2) . . ?
C1D Gd1D Fe3D 113.7(2) . . ?
C1D Gd1D C6D 82.1(3) . . ?
C1D Gd1D C16D 130.4(3) . . ?
C1D Gd1D C21D 83.5(3) . . ?
C1D Gd1D Li1D 50.7(3) . . ?
C1D Gd1D Li2D 130.4(3) . . ?
C6D Gd1D Fe1D 41.03(19) . . ?
C6D Gd1D Fe2D 116.0(2) . . ?
C6D Gd1D Fe3D 107.58(19) . . ?
C6D Gd1D C16D 81.2(3) . . ?
C6D Gd1D C21D 130.1(3) . . ?
C6D Gd1D Li1D 132.5(3) . . ?
C6D Gd1D Li2D 48.6(3) . . ?
C11D Gd1D Fe1D 117.41(19) . . ?
C11D Gd1D Fe2D 40.73(18) . . ?
C11D Gd1D Fe3D 109.42(19) . . ?
C11D Gd1D C1D 85.2(3) . . ?
C11D Gd1D C6D 142.9(3) . . ?
C11D Gd1D C16D 81.0(2) . . ?
C11D Gd1D C21D 82.3(3) . . ?
C11D Gd1D Li1D 49.9(3) . . ?
C11D Gd1D Li2D 129.5(3) . . ?
C16D Gd1D Fe1D 108.11(18) . . ?
C16D Gd1D Fe2D 40.31(17) . . ?
C16D Gd1D Fe3D 115.84(19) . . ?
C16D Gd1D C21D 140.2(3) . . ?
C16D Gd1D Li1D 130.4(3) . . ?
C16D Gd1D Li2D 49.2(3) . . ?
C21D Gd1D Fe1D 111.67(19) . . ?
C21D Gd1D Fe2D 113.61(18) . . ?
C21D Gd1D Fe3D 39.67(18) . . ?
C21D Gd1D Li1D 50.5(3) . . ?
C21D Gd1D Li2D 128.9(3) . . ?
C26D Gd1D Fe1D 115.00(18) . . ?
C26D Gd1D Fe2D 106.70(19) . . ?
C26D Gd1D Fe3D 40.11(17) . . ?
C26D Gd1D C1D 139.9(3) . . ?
C26D Gd1D C6D 81.5(3) . . ?
C26D Gd1D C11D 127.6(3) . . ?
C26D Gd1D C16D 82.4(3) . . ?
C26D Gd1D C21D 79.7(2) . . ?
C26D Gd1D Li1D 129.9(3) . . ?
C26D Gd1D Li2D 49.4(3) . . ?
Li1D Gd1D Fe1D 91.7(3) . . ?
Li1D Gd1D Fe2D 90.6(3) . . ?
Li1D Gd1D Fe3D 90.1(3) . . ?
Li2D Gd1D Fe1D 89.4(3) . . ?
Li2D Gd1D Fe2D 88.9(3) . . ?
Li2D Gd1D Fe3D 89.2(3) . . ?
Li2D Gd1D Li1D 178.9(4) . . ?
C1D Fe1D Gd1D 53.2(2) . . ?
C2D Fe1D Gd1D 78.3(2) . . ?
C2D Fe1D C1D 40.9(3) . . ?
C2D Fe1D C6D 122.7(3) . . ?
C3D Fe1D Gd1D 118.2(2) . . ?
C3D Fe1D C1D 70.0(3) . . ?
C3D Fe1D C2D 40.7(3) . . ?
C3D Fe1D C4D 40.6(3) . . ?
C3D Fe1D C6D 157.8(3) . . ?
C3D Fe1D C7D 122.3(3) . . ?
C3D Fe1D C8D 106.0(3) . . ?
C3D Fe1D C9D 122.0(3) . . ?
C4D Fe1D Gd1D 120.6(2) . . ?
C4D Fe1D C1D 69.7(3) . . ?
C4D Fe1D C2D 67.9(4) . . ?
C4D Fe1D C6D 160.5(3) . . ?
C5D Fe1D Gd1D 81.6(2) . . ?
C5D Fe1D C1D 40.8(3) . . ?
C5D Fe1D C2D 67.2(4) . . ?
C5D Fe1D C3D 68.3(3) . . ?
C5D Fe1D C4D 40.9(3) . . ?
C5D Fe1D C6D 124.2(3) . . ?
C5D Fe1D C7D 162.3(3) . . ?
C5D Fe1D C8D 155.9(3) . . ?
C5D Fe1D C9D 120.7(4) . . ?
C5D Fe1D C10D 108.2(4) . . ?
C6D Fe1D Gd1D 53.5(2) . . ?
C6D Fe1D C1D 106.7(3) . . ?
C7D Fe1D Gd1D 80.8(2) . . ?
C7D Fe1D C1D 125.8(3) . . ?
C7D Fe1D C2D 110.5(3) . . ?
C7D Fe1D C4D 156.1(3) . . ?
C7D Fe1D C6D 41.0(3) . . ?
C7D Fe1D C8D 40.2(3) . . ?
C7D Fe1D C9D 67.8(3) . . ?
C8D Fe1D Gd1D 119.8(2) . . ?
C8D Fe1D C1D 161.5(4) . . ?
C8D Fe1D C2D 124.7(3) . . ?
C8D Fe1D C4D 119.6(3) . . ?
C8D Fe1D C6D 70.0(3) . . ?
C9D Fe1D Gd1D 119.8(3) . . ?
C9D Fe1D C1D 156.4(4) . . ?
C9D Fe1D C2D 160.1(3) . . ?
C9D Fe1D C4D 105.2(4) . . ?
C9D Fe1D C6D 70.0(3) . . ?
C9D Fe1D C8D 41.0(3) . . ?
C10D Fe1D Gd1D 80.7(2) . . ?
C10D Fe1D C1D 121.9(3) . . ?
C10D Fe1D C2D 158.9(3) . . ?
C10D Fe1D C3D 158.9(3) . . ?
C10D Fe1D C4D 123.2(4) . . ?
C10D Fe1D C6D 41.4(3) . . ?
C10D Fe1D C7D 67.3(3) . . ?
C10D Fe1D C8D 68.2(3) . . ?
C10D Fe1D C9D 40.5(3) . . ?
C11D Fe2D Gd1D 52.6(2) . . ?
C12D Fe2D Gd1D 77.0(2) . . ?
C12D Fe2D C11D 40.3(3) . . ?
C12D Fe2D C16D 121.9(3) . . ?
C12D Fe2D C17D 111.8(4) . . ?
C13D Fe2D Gd1D 117.4(3) . . ?
C13D Fe2D C11D 70.0(3) . . ?
C13D Fe2D C12D 41.0(3) . . ?
C13D Fe2D C16D 157.5(4) . . ?
C13D Fe2D C17D 123.1(4) . . ?
C14D Fe2D Gd1D 121.3(3) . . ?
C14D Fe2D C11D 70.9(3) . . ?
C14D Fe2D C12D 68.6(3) . . ?
C14D Fe2D C13D 41.0(4) . . ?
C14D Fe2D C15D 41.3(4) . . ?
C14D Fe2D C16D 160.2(4) . . ?
C14D Fe2D C17D 156.0(4) . . ?
C14D Fe2D C18D 119.1(4) . . ?
C15D Fe2D Gd1D 82.0(2) . . ?
C15D Fe2D C11D 41.2(3) . . ?
C15D Fe2D C12D 66.9(4) . . ?
C15D Fe2D C13D 68.3(4) . . ?
C15D Fe2D C16D 123.7(3) . . ?
C15D Fe2D C17D 162.5(3) . . ?
C16D Fe2D Gd1D 53.1(2) . . ?
C16D Fe2D C11D 105.6(3) . . ?
C17D Fe2D Gd1D 80.8(2) . . ?
C17D Fe2D C11D 126.1(3) . . ?
C17D Fe2D C16D 40.9(3) . . ?
C18D Fe2D Gd1D 119.6(3) . . ?
C18D Fe2D C11D 163.4(4) . . ?
C18D Fe2D C12D 127.7(4) . . ?
C18D Fe2D C13D 107.9(4) . . ?
C18D Fe2D C15D 154.6(4) . . ?
C18D Fe2D C16D 69.7(3) . . ?
C18D Fe2D C17D 40.3(3) . . ?
C19D Fe2D Gd1D 119.2(2) . . ?
C19D Fe2D C11D 154.8(4) . . ?
C19D Fe2D C12D 162.3(4) . . ?
C19D Fe2D C13D 123.4(4) . . ?
C19D Fe2D C14D 104.6(4) . . ?
C19D Fe2D C15D 119.5(4) . . ?
C19D Fe2D C16D 69.9(3) . . ?
C19D Fe2D C17D 67.4(3) . . ?
C19D Fe2D C18D 40.1(4) . . ?
C19D Fe2D C20D 40.9(3) . . ?
C20D Fe2D Gd1D 79.6(2) . . ?
C20D Fe2D C11D 119.7(3) . . ?
C20D Fe2D C12D 156.4(3) . . ?
C20D Fe2D C13D 160.2(4) . . ?
C20D Fe2D C14D 122.6(4) . . ?
C20D Fe2D C15D 106.7(4) . . ?
C20D Fe2D C16D 41.2(3) . . ?
C20D Fe2D C17D 67.1(3) . . ?
C20D Fe2D C18D 67.9(4) . . ?
C21D Fe3D Gd1D 52.2(2) . . ?
C21D Fe3D C26D 103.6(3) . . ?
C22D Fe3D Gd1D 77.4(2) . . ?
C22D Fe3D C21D 41.5(3) . . ?
C22D Fe3D C26D 120.6(3) . . ?
C23D Fe3D Gd1D 116.7(3) . . ?
C23D Fe3D C21D 70.0(3) . . ?
C23D Fe3D C22D 40.2(3) . . ?
C23D Fe3D C24D 40.3(3) . . ?
C23D Fe3D C25D 67.9(3) . . ?
C23D Fe3D C26D 156.6(3) . . ?
C23D Fe3D C28D 109.1(4) . . ?
C24D Fe3D Gd1D 120.4(2) . . ?
C24D Fe3D C21D 70.1(3) . . ?
C24D Fe3D C22D 67.7(3) . . ?
C24D Fe3D C25D 41.0(3) . . ?
C24D Fe3D C26D 160.3(3) . . ?
C24D Fe3D C28D 122.2(3) . . ?
C25D Fe3D Gd1D 81.6(2) . . ?
C25D Fe3D C21D 40.8(3) . . ?
C25D Fe3D C22D 67.2(3) . . ?
C25D Fe3D C26D 122.5(3) . . ?
C26D Fe3D Gd1D 51.6(2) . . ?
C27D Fe3D Gd1D 78.4(2) . . ?
C27D Fe3D C21D 123.4(3) . . ?
C27D Fe3D C22D 109.7(4) . . ?
C27D Fe3D C23D 123.5(3) . . ?
C27D Fe3D C24D 158.1(3) . . ?
C27D Fe3D C25D 159.9(3) . . ?
C27D Fe3D C26D 40.4(3) . . ?
C27D Fe3D C28D 40.3(3) . . ?
C27D Fe3D C29D 67.2(4) . . ?
C28D Fe3D Gd1D 117.4(2) . . ?
C28D Fe3D C21D 161.0(4) . . ?
C28D Fe3D C22D 125.9(4) . . ?
C28D Fe3D C25D 157.7(3) . . ?
C28D Fe3D C26D 69.3(3) . . ?
C29D Fe3D Gd1D 117.7(2) . . ?
C29D Fe3D C21D 155.3(4) . . ?
C29D Fe3D C22D 162.3(4) . . ?
C29D Fe3D C23D 125.6(3) . . ?
C29D Fe3D C24D 108.2(4) . . ?
C29D Fe3D C25D 121.9(4) . . ?
C29D Fe3D C26D 69.3(3) . . ?
C29D Fe3D C28D 40.4(4) . . ?
C30D Fe3D Gd1D 78.7(2) . . ?
C30D Fe3D C21D 118.9(3) . . ?
C30D Fe3D C22D 156.0(3) . . ?
C30D Fe3D C23D 161.9(3) . . ?
C30D Fe3D C24D 124.8(3) . . ?
C30D Fe3D C25D 107.5(3) . . ?
C30D Fe3D C26D 40.8(3) . . ?
C30D Fe3D C27D 66.7(3) . . ?
C30D Fe3D C28D 68.0(4) . . ?
C30D Fe3D C29D 40.6(3) . . ?
C31D O1D C34D 105.5(7) . . ?
C31D O1D Li1D 117.8(7) . . ?
C34D O1D Li1D 118.9(7) . . ?
C35D O2D C38D 105.3(6) . . ?
C35D O2D Li2D 111.4(6) . . ?
C38D O2D Li2D 121.4(6) . . ?
Fe1D C1D Gd1D 85.7(3) . . ?
Fe1D C1D Li1D 153.9(6) . . ?
C2D C1D Gd1D 114.2(6) . . ?
C2D C1D Fe1D 67.5(4) . . ?
C2D C1D Li1D 125.2(7) . . ?
C5D C1D Gd1D 120.7(6) . . ?
C5D C1D Fe1D 66.9(4) . . ?
C5D C1D C2D 102.5(7) . . ?
C5D C1D Li1D 123.4(7) . . ?
Li1D C1D Gd1D 68.4(4) . . ?
Fe1D C2D H2D 126.6 . . ?
C1D C2D Fe1D 71.6(5) . . ?
C1D C2D H2D 124.3 . . ?
C3D C2D Fe1D 69.1(5) . . ?
C3D C2D C1D 111.4(8) . . ?
C3D C2D H2D 124.3 . . ?
Fe1D C3D H3D 125.0 . . ?
C2D C3D Fe1D 70.1(5) . . ?
C2D C3D H3D 126.3 . . ?
C4D C3D Fe1D 70.1(5) . . ?
C4D C3D C2D 107.4(7) . . ?
C4D C3D H3D 126.3 . . ?
Fe1D C4D H4D 126.8 . . ?
C3D C4D Fe1D 69.3(5) . . ?
C3D C4D H4D 126.5 . . ?
C3D C4D C5D 107.1(8) . . ?
C5D C4D Fe1D 69.0(5) . . ?
C5D C4D H4D 126.5 . . ?
Fe1D C5D H5D 125.1 . . ?
C1D C5D Fe1D 72.3(5) . . ?
C1D C5D H5D 124.2 . . ?
C4D C5D Fe1D 70.0(5) . . ?
C4D C5D C1D 111.6(8) . . ?
C4D C5D H5D 124.2 . . ?
Fe1D C6D Gd1D 85.5(3) . . ?
Fe1D C6D Li2D 153.1(5) . . ?
C7D C6D Gd1D 118.2(5) . . ?
C7D C6D Fe1D 67.0(5) . . ?
C7D C6D C10D 101.4(7) . . ?
C7D C6D Li2D 118.6(7) . . ?
C10D C6D Gd1D 117.3(6) . . ?
C10D C6D Fe1D 66.8(5) . . ?
C10D C6D Li2D 131.0(7) . . ?
Li2D C6D Gd1D 68.6(4) . . ?
Fe1D C7D H7D 126.0 . . ?
C6D C7D Fe1D 72.0(5) . . ?
C6D C7D H7D 123.6 . . ?
C8D C7D Fe1D 70.1(5) . . ?
C8D C7D C6D 112.8(7) . . ?
C8D C7D H7D 123.6 . . ?
Fe1D C8D H8D 125.9 . . ?
C7D C8D Fe1D 69.7(4) . . ?
C7D C8D H8D 126.6 . . ?
C7D C8D C9D 106.8(7) . . ?
C9D C8D Fe1D 69.4(5) . . ?
C9D C8D H8D 126.6 . . ?
Fe1D C9D H9D 126.1 . . ?
C8D C9D Fe1D 69.6(4) . . ?
C8D C9D H9D 126.3 . . ?
C10D C9D Fe1D 69.6(4) . . ?
C10D C9D C8D 107.3(7) . . ?
C10D C9D H9D 126.3 . . ?
Fe1D C10D H10D 125.7 . . ?
C6D C10D Fe1D 71.8(5) . . ?
C6D C10D H10D 124.1 . . ?
C9D C10D Fe1D 70.0(5) . . ?
C9D C10D C6D 111.7(8) . . ?
C9D C10D H10D 124.1 . . ?
Fe2D C11D Gd1D 86.6(3) . . ?
Fe2D C11D Li1D 155.2(5) . . ?
C12D C11D Gd1D 113.9(6) . . ?
C12D C11D Fe2D 67.5(5) . . ?
C12D C11D C15D 102.2(7) . . ?
C12D C11D Li1D 125.6(7) . . ?
C15D C11D Gd1D 122.3(6) . . ?
C15D C11D Fe2D 67.0(5) . . ?
C15D C11D Li1D 122.2(7) . . ?
Li1D C11D Gd1D 68.9(4) . . ?
Fe2D C12D H12D 126.3 . . ?
C11D C12D Fe2D 72.1(4) . . ?
C11D C12D H12D 123.7 . . ?
C13D C12D Fe2D 69.5(4) . . ?
C13D C12D C11D 112.5(8) . . ?
C13D C12D H12D 123.7 . . ?
Fe2D C13D H13D 126.4 . . ?
C12D C13D Fe2D 69.5(4) . . ?
C12D C13D H13D 126.4 . . ?
C14D C13D Fe2D 69.2(4) . . ?
C14D C13D C12D 107.2(8) . . ?
C14D C13D H13D 126.4 . . ?
Fe2D C14D H14D 125.3 . . ?
C13D C14D Fe2D 69.8(5) . . ?
C13D C14D H14D 126.9 . . ?
C13D C14D C15D 106.3(8) . . ?
C15D C14D Fe2D 69.6(5) . . ?
C15D C14D H14D 126.9 . . ?
Fe2D C15D H15D 126.7 . . ?
C11D C15D Fe2D 71.7(5) . . ?
C11D C15D H15D 124.1 . . ?
C14D C15D Fe2D 69.1(5) . . ?
C14D C15D C11D 111.8(8) . . ?
C14D C15D H15D 124.1 . . ?
Fe2D C16D Gd1D 86.6(3) . . ?
Fe2D C16D Li2D 152.4(5) . . ?
C17D C16D Gd1D 119.9(5) . . ?
C17D C16D Fe2D 68.3(4) . . ?
C17D C16D C20D 102.6(7) . . ?
C17D C16D Li2D 113.9(7) . . ?
C20D C16D Gd1D 116.9(6) . . ?
C20D C16D Fe2D 67.4(4) . . ?
C20D C16D Li2D 133.7(7) . . ?
Li2D C16D Gd1D 68.2(4) . . ?
Fe2D C17D H17D 127.1 . . ?
C16D C17D Fe2D 70.8(5) . . ?
C16D C17D H17D 124.4 . . ?
C18D C17D Fe2D 69.3(5) . . ?
C18D C17D C16D 111.2(8) . . ?
C18D C17D H17D 124.4 . . ?
Fe2D C18D H18D 125.7 . . ?
C17D C18D Fe2D 70.3(5) . . ?
C17D C18D H18D 126.2 . . ?
C19D C18D Fe2D 69.3(5) . . ?
C19D C18D C17D 107.6(8) . . ?
C19D C18D H18D 126.2 . . ?
Fe2D C19D H19D 125.2 . . ?
C18D C19D Fe2D 70.6(5) . . ?
C18D C19D H19D 126.0 . . ?
C18D C19D C20D 108.1(8) . . ?
C20D C19D Fe2D 69.8(4) . . ?
C20D C19D H19D 126.0 . . ?
Fe2D C20D H20D 126.1 . . ?
C16D C20D Fe2D 71.5(4) . . ?
C16D C20D H20D 124.7 . . ?
C19D C20D Fe2D 69.3(4) . . ?
C19D C20D C16D 110.5(7) . . ?
C19D C20D H20D 124.7 . . ?
Fe3D C21D Gd1D 88.2(3) . . ?
Fe3D C21D Li1D 156.1(5) . . ?
C22D C21D Gd1D 114.7(5) . . ?
C22D C21D Fe3D 68.5(5) . . ?
C22D C21D Li1D 123.6(7) . . ?
C25D C21D Gd1D 124.1(5) . . ?
C25D C21D Fe3D 68.3(5) . . ?
C25D C21D C22D 102.9(7) . . ?
C25D C21D Li1D 121.8(6) . . ?
Li1D C21D Gd1D 68.2(4) . . ?
Fe3D C22D H22D 127.6 . . ?
C21D C22D Fe3D 70.1(5) . . ?
C21D C22D H22D 124.7 . . ?
C23D C22D Fe3D 69.3(5) . . ?
C23D C22D C21D 110.7(8) . . ?
C23D C22D H22D 124.7 . . ?
Fe3D C23D H23D 125.4 . . ?
C22D C23D Fe3D 70.5(5) . . ?
C22D C23D H23D 125.9 . . ?
C24D C23D Fe3D 69.9(5) . . ?
C24D C23D C22D 108.3(7) . . ?
C24D C23D H23D 125.9 . . ?
Fe3D C24D H24D 125.7 . . ?
C23D C24D Fe3D 69.8(4) . . ?
C23D C24D H24D 126.5 . . ?
C23D C24D C25D 107.0(7) . . ?
C25D C24D Fe3D 69.6(4) . . ?
C25D C24D H24D 126.5 . . ?
Fe3D C25D H25D 126.9 . . ?
C21D C25D Fe3D 70.9(4) . . ?
C21D C25D H25D 124.4 . . ?
C24D C25D Fe3D 69.4(4) . . ?
C24D C25D C21D 111.1(7) . . ?
C24D C25D H25D 124.4 . . ?
Fe3D C26D Gd1D 88.3(3) . . ?
Fe3D C26D Li2D 155.4(6) . . ?
C27D C26D Gd1D 118.9(6) . . ?
C27D C26D Fe3D 67.4(4) . . ?
C27D C26D C30D 102.4(7) . . ?
C27D C26D Li2D 116.2(6) . . ?
C30D C26D Gd1D 118.7(5) . . ?
C30D C26D Fe3D 67.2(4) . . ?
C30D C26D Li2D 130.6(7) . . ?
Li2D C26D Gd1D 68.4(4) . . ?
Fe3D C27D H27D 125.5 . . ?
C26D C27D Fe3D 72.2(4) . . ?
C26D C27D H27D 123.7 . . ?
C28D C27D Fe3D 70.2(5) . . ?
C28D C27D C26D 112.6(8) . . ?
C28D C27D H27D 123.7 . . ?
Fe3D C28D H28D 125.8 . . ?
C27D C28D Fe3D 69.5(5) . . ?
C27D C28D H28D 126.8 . . ?
C27D C28D C29D 106.5(8) . . ?
C29D C28D Fe3D 69.6(5) . . ?
C29D C28D H28D 126.8 . . ?
Fe3D C29D H29D 126.0 . . ?
C28D C29D Fe3D 70.0(5) . . ?
C28D C29D H29D 126.2 . . ?
C28D C29D C30D 107.6(8) . . ?
C30D C29D Fe3D 69.4(5) . . ?
C30D C29D H29D 126.2 . . ?
Fe3D C30D H30D 125.1 . . ?
C26D C30D Fe3D 72.0(5) . . ?
C26D C30D H30D 124.5 . . ?
C29D C30D Fe3D 70.0(5) . . ?
C29D C30D C26D 111.0(8) . . ?
C29D C30D H30D 124.5 . . ?
O1D C31D H31C 110.8 . . ?
O1D C31D H31D 110.7 . . ?
O1D C31D C32D 105.0(8) . . ?
H31C C31D H31D 108.8 . . ?
C32D C31D H31C 110.7 . . ?
C32D C31D H31D 110.8 . . ?
C31D C32D H32C 111.0 . . ?
C31D C32D H32D 111.0 . . ?
C31D C32D C33D 104.0(8) . . ?
H32C C32D H32D 109.0 . . ?
C33D C32D H32C 111.0 . . ?
C33D C32D H32D 111.0 . . ?
C32D C33D H33C 110.8 . . ?
C32D C33D H33D 110.8 . . ?
H33C C33D H33D 108.9 . . ?
C34D C33D C32D 104.6(8) . . ?
C34D C33D H33C 110.8 . . ?
C34D C33D H33D 110.8 . . ?
O1D C34D C33D 105.5(7) . . ?
O1D C34D H34C 110.7 . . ?
O1D C34D H34D 110.7 . . ?
C33D C34D H34C 110.7 . . ?
C33D C34D H34D 110.7 . . ?
H34C C34D H34D 108.8 . . ?
O2D C35D H35C 110.5 . . ?
O2D C35D H35D 110.5 . . ?
O2D C35D C36D 106.3(7) . . ?
H35C C35D H35D 108.7 . . ?
C36D C35D H35C 110.5 . . ?
C36D C35D H35D 110.5 . . ?
C35D C36D H36C 110.8 . . ?
C35D C36D H36D 110.8 . . ?
H36C C36D H36D 108.9 . . ?
C37D C36D C35D 104.8(7) . . ?
C37D C36D H36C 110.8 . . ?
C37D C36D H36D 110.8 . . ?
C36D C37D H37C 111.0 . . ?
C36D C37D H37D 111.0 . . ?
H37C C37D H37D 109.0 . . ?
C38D C37D C36D 103.7(7) . . ?
C38D C37D H37C 111.0 . . ?
C38D C37D H37D 111.0 . . ?
O2D C38D C37D 105.5(7) . . ?
O2D C38D H38C 110.6 . . ?
O2D C38D H38D 110.6 . . ?
C37D C38D H38C 110.6 . . ?
C37D C38D H38D 110.6 . . ?
H38C C38D H38D 108.8 . . ?
O1D Li1D Gd1D 170.7(7) . . ?
O1D Li1D C1D 128.4(8) . . ?
O1D Li1D C11D 113.4(7) . . ?
O1D Li1D C21D 114.0(6) . . ?
C1D Li1D Gd1D 60.9(4) . . ?
C11D Li1D Gd1D 61.1(4) . . ?
C11D Li1D C1D 100.6(6) . . ?
C11D Li1D C21D 97.3(6) . . ?
C21D Li1D Gd1D 61.3(4) . . ?
C21D Li1D C1D 97.9(6) . . ?
O2D Li2D Gd1D 170.6(7) . . ?
O2D Li2D C6D 123.8(7) . . ?
O2D Li2D C16D 119.2(7) . . ?
O2D Li2D C26D 108.8(7) . . ?
C6D Li2D Gd1D 62.8(4) . . ?
C6D Li2D C16D 100.3(6) . . ?
C6D Li2D C26D 100.2(6) . . ?
C16D Li2D Gd1D 62.6(4) . . ?
C16D Li2D C26D 100.7(6) . . ?
C26D Li2D Gd1D 62.1(4) . . ?
O3 Li3 O5 111.7(8) . . ?
O3 Li3 O6A 106.2(17) . . ?
O4 Li3 O3 113.9(9) . . ?
O4 Li3 O5 105.1(8) . . ?
O4 Li3 O6 109.0(11) . . ?
O4 Li3 O6A 110.5(15) . . ?
O6 Li3 O3 104.9(12) . . ?
O6 Li3 O5 112.4(10) . . ?
O6A Li3 O5 109.4(11) . . ?
C39 O3 Li3 122.0(8) . . ?
C42 O3 Li3 127.4(8) . . ?
C42 O3 C39 110.0(7) . . ?
C43 O4 Li3 126.4(7) . . ?
C43 O4 C46 108.4(7) . . ?
C46 O4 Li3 122.9(8) . . ?
C47 O5 Li3 121.9(7) . . ?
C47 O5 C50 106.3(7) . . ?
C50 O5 Li3 125.3(7) . . ?
O3 C39 H39A 110.6 . . ?
O3 C39 H39B 110.6 . . ?
O3 C39 C40 105.6(8) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C39 C40 H40A 111.1 . . ?
C39 C40 H40B 111.1 . . ?
H40A C40 H40B 109.0 . . ?
C41 C40 C39 103.4(9) . . ?
C41 C40 H40A 111.1 . . ?
C41 C40 H40B 111.1 . . ?
C40 C41 H41A 111.4 . . ?
C40 C41 H41B 111.4 . . ?
C40 C41 C42 102.1(9) . . ?
H41A C41 H41B 109.2 . . ?
C42 C41 H41A 111.4 . . ?
C42 C41 H41B 111.4 . . ?
O3 C42 C41 104.6(8) . . ?
O3 C42 H42A 110.8 . . ?
O3 C42 H42B 110.8 . . ?
C41 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
O4 C43 H43A 110.4 . . ?
O4 C43 H43B 110.4 . . ?
O4 C43 C44 106.5(8) . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
C43 C44 H44A 111.5 . . ?
C43 C44 H44B 111.5 . . ?
C43 C44 C45 101.2(7) . . ?
H44A C44 H44B 109.3 . . ?
C45 C44 H44A 111.5 . . ?
C45 C44 H44B 111.5 . . ?
C44 C45 H45A 111.1 . . ?
C44 C45 H45B 111.1 . . ?
H45A C45 H45B 109.0 . . ?
C46 C45 C44 103.5(8) . . ?
C46 C45 H45A 111.1 . . ?
C46 C45 H45B 111.1 . . ?
O4 C46 C45 106.2(8) . . ?
O4 C46 H46A 110.5 . . ?
O4 C46 H46B 110.5 . . ?
C45 C46 H46A 110.5 . . ?
C45 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
O5 C47 H47A 110.8 . . ?
O5 C47 H47B 110.8 . . ?
O5 C47 C48 104.6(8) . . ?
H47A C47 H47B 108.9 . . ?
C48 C47 H47A 110.8 . . ?
C48 C47 H47B 110.8 . . ?
C47 C48 H48A 110.6 . . ?
C47 C48 H48B 110.6 . . ?
H48A C48 H48B 108.8 . . ?
C49 C48 C47 105.5(8) . . ?
C49 C48 H48A 110.6 . . ?
C49 C48 H48B 110.6 . . ?
C48 C49 H49A 110.9 . . ?
C48 C49 H49B 110.9 . . ?
C48 C49 C50 104.4(8) . . ?
H49A C49 H49B 108.9 . . ?
C50 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
O5 C50 C49 105.9(7) . . ?
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 . . ?
C51 O6 Li3 125.8(11) . . ?
C51 O6 C54 103.3(13) . . ?
C54 O6 Li3 128.9(11) . . ?
O6 C51 H51A 109.9 . . ?
O6 C51 H51B 109.9 . . ?
O6 C51 C52 109.0(10) . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
C51 C52 H52A 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C53 C52 C51 107.3(11) . . ?
C53 C52 H52A 110.2 . . ?
C53 C52 H52B 110.2 . . ?
C52 C53 H53A 111.3 . . ?
C52 C53 H53B 111.3 . . ?
C52 C53 C54 102.3(10) . . ?
H53A C53 H53B 109.2 . . ?
C54 C53 H53A 111.3 . . ?
C54 C53 H53B 111.3 . . ?
O6 C54 C53 110.7(11) . . ?
O6 C54 H54A 109.5 . . ?
O6 C54 H54B 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C51A O6A Li3 121(2) . . ?
C51A O6A C54A 105.3(16) . . ?
C54A O6A Li3 119(2) . . ?
O6A C51A H51C 109.9 . . ?
O6A C51A H51D 109.9 . . ?
O6A C51A C52A 109.1(13) . . ?
H51C C51A H51D 108.3 . . ?
C52A C51A H51C 109.9 . . ?
C52A C51A H51D 109.9 . . ?
C51A C52A H52C 110.9 . . ?
C51A C52A H52D 110.9 . . ?
H52C C52A H52D 108.9 . . ?
C53A C52A C51A 104.2(13) . . ?
C53A C52A H52C 110.9 . . ?
C53A C52A H52D 110.9 . . ?
C52A C53A H53C 111.0 . . ?
C52A C53A H53D 111.0 . . ?
C52A C53A C54A 103.8(14) . . ?
H53C C53A H53D 109.0 . . ?
C54A C53A H53C 111.0 . . ?
C54A C53A H53D 111.0 . . ?
O6A C54A C53A 106.2(14) . . ?
O6A C54A H54C 110.5 . . ?
O6A C54A H54D 110.5 . . ?
C53A C54A H54C 110.5 . . ?
C53A C54A H54D 110.5 . . ?
H54C C54A H54D 108.7 . . ?
C39D O3D C42D 108.1(7) . . ?
C39D O3D Li3D 119.8(6) . . ?
C42D O3D Li3D 131.5(6) . . ?
C43D O4D Li3D 119.2(7) . . ?
C46D O4D C43D 109.3(7) . . ?
C46D O4D Li3D 131.0(7) . . ?
C47D O5D C50D 106.2(7) . . ?
C47D O5D Li3D 117.9(7) . . ?
C50D O5D Li3D 132.3(7) . . ?
C51D O6D Li3D 122.0(7) . . ?
C54D O6D C51D 108.8(6) . . ?
C54D O6D Li3D 128.7(7) . . ?
O3D C39D H39C 110.3 . . ?
O3D C39D H39D 110.3 . . ?
O3D C39D C40D 107.1(7) . . ?
H39C C39D H39D 108.5 . . ?
C40D C39D H39C 110.3 . . ?
C40D C39D H39D 110.3 . . ?
C39D C40D H40C 111.0 . . ?
C39D C40D H40D 111.0 . . ?
H40C C40D H40D 109.0 . . ?
C41D C40D C39D 103.6(8) . . ?
C41D C40D H40C 111.0 . . ?
C41D C40D H40D 111.0 . . ?
C40D C41D H41C 111.3 . . ?
C40D C41D H41D 111.3 . . ?
H41C C41D H41D 109.2 . . ?
C42D C41D C40D 102.1(7) . . ?
C42D C41D H41C 111.3 . . ?
C42D C41D H41D 111.3 . . ?
O3D C42D C41D 105.4(7) . . ?
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 . . ?
O4D C43D H43C 110.5 . . ?
O4D C43D H43D 110.5 . . ?
O4D C43D C44D 106.4(7) . . ?
H43C C43D H43D 108.6 . . ?
C44D C43D H43C 110.5 . . ?
C44D C43D H43D 110.5 . . ?
C43D C44D H44C 111.3 . . ?
C43D C44D H44D 111.3 . . ?
H44C C44D H44D 109.2 . . ?
C45D C44D C43D 102.2(8) . . ?
C45D C44D H44C 111.3 . . ?
C45D C44D H44D 111.3 . . ?
C44D C45D H45C 111.0 . . ?
C44D C45D H45D 111.0 . . ?
C44D C45D C46D 103.6(7) . . ?
H45C C45D H45D 109.0 . . ?
C46D C45D H45C 111.0 . . ?
C46D C45D H45D 111.0 . . ?
O4D C46D C45D 104.2(7) . . ?
O4D C46D H46C 110.9 . . ?
O4D C46D H46D 110.9 . . ?
C45D C46D H46C 110.9 . . ?
C45D C46D H46D 110.9 . . ?
H46C C46D H46D 108.9 . . ?
O5D C47D H47C 110.5 . . ?
O5D C47D H47D 110.5 . . ?
O5D C47D C48D 106.2(7) . . ?
H47C C47D H47D 108.7 . . ?
C48D C47D H47C 110.5 . . ?
C48D C47D H47D 110.5 . . ?
C47D C48D H48C 110.5 . . ?
C47D C48D H48D 110.5 . . ?
C47D C48D C49D 106.2(8) . . ?
H48C C48D H48D 108.7 . . ?
C49D C48D H48C 110.5 . . ?
C49D C48D H48D 110.5 . . ?
C48D C49D H49C 111.1 . . ?
C48D C49D H49D 111.1 . . ?
C48D C49D C50D 103.4(7) . . ?
H49C C49D H49D 109.0 . . ?
C50D C49D H49C 111.1 . . ?
C50D C49D H49D 111.1 . . ?
O5D C50D C49D 104.3(7) . . ?
O5D C50D H50C 110.9 . . ?
O5D C50D H50D 110.9 . . ?
C49D C50D H50C 110.9 . . ?
C49D C50D H50D 110.9 . . ?
H50C C50D H50D 108.9 . . ?
O6D C51D H51E 110.8 . . ?
O6D C51D H51F 110.8 . . ?
O6D C51D H51G 110.7 . . ?
O6D C51D H51H 110.7 . . ?
O6D C51D C52D 105.0(8) . . ?
O6D C51D C52E 105.3(14) . . ?
H51E C51D H51F 108.8 . . ?
H51G C51D H51H 108.8 . . ?
C52D C51D H51E 110.8 . . ?
C52D C51D H51F 110.8 . . ?
C52E C51D H51G 110.7 . . ?
C52E C51D H51H 110.7 . . ?
C51D C52D H52E 111.7 . . ?
C51D C52D H52F 111.7 . . ?
H52E C52D H52F 109.4 . . ?
C53D C52D C51D 100.6(9) . . ?
C53D C52D H52E 111.7 . . ?
C53D C52D H52F 111.7 . . ?
C52D C53D H53E 111.6 . . ?
C52D C53D H53F 111.6 . . ?
C52D C53D C54D 101.0(9) . . ?
H53E C53D H53F 109.4 . . ?
C54D C53D H53E 111.6 . . ?
C54D C53D H53F 111.6 . . ?
O6D C54D C53D 105.2(8) . . ?
O6D C54D H54E 110.7 . . ?
O6D C54D H54F 110.7 . . ?
O6D C54D H54G 110.3 . . ?
O6D C54D H54H 110.3 . . ?
O6D C54D C53E 107.2(13) . . ?
C53D C54D H54E 110.7 . . ?
C53D C54D H54F 110.7 . . ?
H54E C54D H54F 108.8 . . ?
H54G C54D H54H 108.5 . . ?
C53E C54D H54G 110.3 . . ?
C53E C54D H54H 110.3 . . ?
O4D Li3D O3D 103.9(7) . . ?
O5D Li3D O3D 118.6(8) . . ?
O5D Li3D O4D 112.9(8) . . ?
O6D Li3D O3D 108.3(7) . . ?
O6D Li3D O4D 108.9(7) . . ?
O6D Li3D O5D 103.9(7) . . ?
C54D C53E H53G 111.7 . . ?
C54D C53E H53H 111.7 . . ?
H53G C53E H53H 109.5 . . ?
C52E C53E C54D 100.3(18) . . ?
C52E C53E H53G 111.7 . . ?
C52E C53E H53H 111.7 . . ?
C51D C52E H52G 110.9 . . ?
C51D C52E H52H 110.9 . . ?
C53E C52E C51D 104.2(17) . . ?
C53E C52E H52G 110.9 . . ?
C53E C52E H52H 110.9 . . ?
H52G C52E H52H 108.9 . . ?

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
Gd1 C1 C2 Fe1 -74.7(4) . . . . ?
Gd1 C1 C2 C3 -132.9(6) . . . . ?
Gd1 C1 C5 Fe1 69.3(5) . . . . ?
Gd1 C1 C5 C4 127.4(6) . . . . ?
Gd1 C6 C7 Fe1 74.7(4) . . . . ?
Gd1 C6 C7 C8 133.1(6) . . . . ?
Gd1 C6 C10 Fe1 -69.3(5) . . . . ?
Gd1 C6 C10 C9 -127.7(6) . . . . ?
Gd1 C11 C12 Fe2 -76.4(4) . . . . ?
Gd1 C11 C12 C13 -134.4(6) . . . . ?
Gd1 C11 C15 Fe2 68.9(5) . . . . ?
Gd1 C11 C15 C14 127.6(6) . . . . ?
Gd1 C16 C17 Fe2 72.9(5) . . . . ?
Gd1 C16 C17 C18 131.5(6) . . . . ?
Gd1 C16 C20 Fe2 -71.4(5) . . . . ?
Gd1 C16 C20 C19 -129.7(7) . . . . ?
Gd1 C21 C22 Fe3 -76.2(4) . . . . ?
Gd1 C21 C22 C23 -133.7(6) . . . . ?
Gd1 C21 C25 Fe3 71.9(5) . . . . ?
Gd1 C21 C25 C24 129.9(7) . . . . ?
Gd1 C26 C27 Fe3 77.2(4) . . . . ?
Gd1 C26 C27 C28 135.3(6) . . . . ?
Gd1 C26 C30 Fe3 -70.8(5) . . . . ?
Gd1 C26 C30 C29 -128.8(7) . . . . ?
Fe1 C1 C2 C3 -58.2(6) . . . . ?
Fe1 C1 C5 C4 58.1(6) . . . . ?
Fe1 C2 C3 C4 -60.1(5) . . . . ?
Fe1 C3 C4 C5 -59.8(6) . . . . ?
Fe1 C4 C5 C1 -59.7(6) . . . . ?
Fe1 C6 C7 C8 58.4(6) . . . . ?
Fe1 C6 C10 C9 -58.4(6) . . . . ?
Fe1 C7 C8 C9 60.3(6) . . . . ?
Fe1 C8 C9 C10 59.6(6) . . . . ?
Fe1 C9 C10 C6 59.6(6) . . . . ?
Fe2 C11 C12 C13 -58.0(6) . . . . ?
Fe2 C11 C15 C14 58.6(6) . . . . ?
Fe2 C12 C13 C14 -60.5(6) . . . . ?
Fe2 C13 C14 C15 -59.1(6) . . . . ?
Fe2 C14 C15 C11 -59.7(6) . . . . ?
Fe2 C16 C17 C18 58.6(6) . . . . ?
Fe2 C16 C20 C19 -58.3(6) . . . . ?
Fe2 C17 C18 C19 59.3(6) . . . . ?
Fe2 C18 C19 C20 60.4(6) . . . . ?
Fe2 C19 C20 C16 59.8(6) . . . . ?
Fe3 C21 C22 C23 -57.4(6) . . . . ?
Fe3 C21 C25 C24 58.0(6) . . . . ?
Fe3 C22 C23 C24 -60.4(6) . . . . ?
Fe3 C23 C24 C25 -59.4(6) . . . . ?
Fe3 C24 C25 C21 -58.4(6) . . . . ?
Fe3 C26 C27 C28 58.1(6) . . . . ?
Fe3 C26 C30 C29 -58.1(6) . . . . ?
Fe3 C27 C28 C29 60.2(6) . . . . ?
Fe3 C28 C29 C30 59.7(6) . . . . ?
Fe3 C29 C30 C26 58.8(6) . . . . ?
O2 C35 C36 C37 6.8(9) . . . . ?
C1 C2 C3 Fe1 59.9(6) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C2 C1 C5 Fe1 -58.1(5) . . . . ?
C2 C1 C5 C4 0.0(9) . . . . ?
C2 C3 C4 Fe1 60.1(5) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C3 C4 C5 Fe1 59.5(6) . . . . ?
C3 C4 C5 C1 -0.2(9) . . . . ?
C5 C1 C2 Fe1 58.3(5) . . . . ?
C5 C1 C2 C3 0.1(9) . . . . ?
C6 C7 C8 Fe1 -59.7(6) . . . . ?
C6 C7 C8 C9 0.6(9) . . . . ?
C7 C6 C10 Fe1 58.9(5) . . . . ?
C7 C6 C10 C9 0.4(9) . . . . ?
C7 C8 C9 Fe1 -59.9(5) . . . . ?
C7 C8 C9 C10 -0.3(9) . . . . ?
C8 C9 C10 Fe1 -59.7(6) . . . . ?
C8 C9 C10 C6 -0.1(10) . . . . ?
C10 C6 C7 Fe1 -59.0(5) . . . . ?
C10 C6 C7 C8 -0.6(9) . . . . ?
C11 C12 C13 Fe2 59.4(6) . . . . ?
C11 C12 C13 C14 -1.1(9) . . . . ?
C12 C11 C15 Fe2 -58.6(5) . . . . ?
C12 C11 C15 C14 0.0(9) . . . . ?
C12 C13 C14 Fe2 60.2(5) . . . . ?
C12 C13 C14 C15 1.1(9) . . . . ?
C13 C14 C15 Fe2 59.0(6) . . . . ?
C13 C14 C15 C11 -0.7(9) . . . . ?
C15 C11 C12 Fe2 58.7(5) . . . . ?
C15 C11 C12 C13 0.7(9) . . . . ?
C16 C17 C18 Fe2 -59.8(6) . . . . ?
C16 C17 C18 C19 -0.5(10) . . . . ?
C17 C16 C20 Fe2 58.7(5) . . . . ?
C17 C16 C20 C19 0.4(9) . . . . ?
C17 C18 C19 Fe2 -59.7(6) . . . . ?
C17 C18 C19 C20 0.7(10) . . . . ?
C18 C19 C20 Fe2 -60.5(6) . . . . ?
C18 C19 C20 C16 -0.7(10) . . . . ?
C20 C16 C17 Fe2 -58.5(5) . . . . ?
C20 C16 C17 C18 0.1(9) . . . . ?
C21 C22 C23 Fe3 58.4(6) . . . . ?
C21 C22 C23 C24 -2.1(10) . . . . ?
C22 C21 C25 Fe3 -59.9(5) . . . . ?
C22 C21 C25 C24 -1.9(9) . . . . ?
C22 C23 C24 Fe3 60.2(6) . . . . ?
C22 C23 C24 C25 0.8(10) . . . . ?
C23 C24 C25 Fe3 59.1(6) . . . . ?
C23 C24 C25 C21 0.7(10) . . . . ?
C25 C21 C22 Fe3 59.8(5) . . . . ?
C25 C21 C22 C23 2.4(9) . . . . ?
C26 C27 C28 Fe3 -59.1(6) . . . . ?
C26 C27 C28 C29 1.1(10) . . . . ?
C27 C26 C30 Fe3 59.4(5) . . . . ?
C27 C26 C30 C29 1.3(9) . . . . ?
C27 C28 C29 Fe3 -59.9(6) . . . . ?
C27 C28 C29 C30 -0.2(9) . . . . ?
C28 C29 C30 Fe3 -59.5(6) . . . . ?
C28 C29 C30 C26 -0.7(10) . . . . ?
C30 C26 C27 Fe3 -59.5(5) . . . . ?
C30 C26 C27 C28 -1.4(9) . . . . ?
O1 C31 C32 C33 -11.7(11) . . . . ?
C31 O1 C34 C33 -38.5(9) . . . . ?
C31 C32 C33 C34 -11.6(11) . . . . ?
C32 C33 C34 O1 30.6(10) . . . . ?
C34 O1 C31 C32 31.0(9) . . . . ?
C35 O2 C38 C37 37.4(9) . . . . ?
C35 C36 C37 C38 15.0(9) . . . . ?
C36 C37 C38 O2 -32.0(9) . . . . ?
C38 O2 C35 C36 -27.5(9) . . . . ?
Li1 C1 C2 Fe1 -154.8(7) . . . . ?
Li1 C1 C2 C3 147.0(7) . . . . ?
Li1 C1 C5 Fe1 153.3(7) . . . . ?
Li1 C1 C5 C4 -148.6(7) . . . . ?
Li1 C11 C12 Fe2 -154.7(8) . . . . ?
Li1 C11 C12 C13 147.2(8) . . . . ?
Li1 C11 C15 Fe2 154.5(7) . . . . ?
Li1 C11 C15 C14 -146.9(8) . . . . ?
Li1 C21 C22 Fe3 -157.1(7) . . . . ?
Li1 C21 C22 C23 145.5(8) . . . . ?
Li1 C21 C25 Fe3 156.6(7) . . . . ?
Li1 C21 C25 C24 -145.4(7) . . . . ?
Li1 O1 C31 C32 -106.5(9) . . . . ?
Li1 O1 C34 C33 102.0(8) . . . . ?
Li2 O2 C35 C36 107.2(8) . . . . ?
Li2 O2 C38 C37 -94.7(9) . . . . ?
Li2 C6 C7 Fe1 150.1(6) . . . . ?
Li2 C6 C7 C8 -151.5(7) . . . . ?
Li2 C6 C10 Fe1 -161.7(9) . . . . ?
Li2 C6 C10 C9 139.9(9) . . . . ?
Li2 C16 C17 Fe2 150.2(6) . . . . ?
Li2 C16 C17 C18 -151.2(7) . . . . ?
Li2 C16 C20 Fe2 -159.7(9) . . . . ?
Li2 C16 C20 C19 141.9(8) . . . . ?
Li2 C26 C27 Fe3 151.9(6) . . . . ?
Li2 C26 C27 C28 -150.1(7) . . . . ?
Li2 C26 C30 Fe3 -163.7(10) . . . . ?
Li2 C26 C30 C29 138.2(9) . . . . ?
Gd1D C1D C2D Fe1D -74.0(4) . . . . ?
Gd1D C1D C2D C3D -131.8(6) . . . . ?
Gd1D C1D C5D Fe1D 69.7(5) . . . . ?
Gd1D C1D C5D C4D 128.9(6) . . . . ?
Gd1D C6D C7D Fe1D 71.1(5) . . . . ?
Gd1D C6D C7D C8D 129.4(6) . . . . ?
Gd1D C6D C10D Fe1D -71.5(5) . . . . ?
Gd1D C6D C10D C9D -130.2(6) . . . . ?
Gd1D C11D C12D Fe2D -75.4(4) . . . . ?
Gd1D C11D C12D C13D -133.2(6) . . . . ?
Gd1D C11D C15D Fe2D 69.9(5) . . . . ?
Gd1D C11D C15D C14D 127.5(6) . . . . ?
Gd1D C16D C17D Fe2D 72.4(4) . . . . ?
Gd1D C16D C17D C18D 130.0(6) . . . . ?
Gd1D C16D C20D Fe2D -73.5(4) . . . . ?
Gd1D C16D C20D C19D -131.9(6) . . . . ?
Gd1D C21D C22D Fe3D -77.4(4) . . . . ?
Gd1D C21D C22D C23D -134.8(6) . . . . ?
Gd1D C21D C25D Fe3D 71.9(5) . . . . ?
Gd1D C21D C25D C24D 129.7(6) . . . . ?
Gd1D C26D C27D Fe3D 74.5(4) . . . . ?
Gd1D C26D C27D C28D 133.3(6) . . . . ?
Gd1D C26D C30D Fe3D -74.5(4) . . . . ?
Gd1D C26D C30D C29D -133.8(6) . . . . ?
Fe1D C1D C2D C3D -57.8(6) . . . . ?
Fe1D C1D C5D C4D 59.2(6) . . . . ?
Fe1D C2D C3D C4D -60.5(6) . . . . ?
Fe1D C3D C4D C5D -58.9(6) . . . . ?
Fe1D C4D C5D C1D -60.5(6) . . . . ?
Fe1D C6D C7D C8D 58.3(6) . . . . ?
Fe1D C6D C10D C9D -58.7(6) . . . . ?
Fe1D C7D C8D C9D 59.8(6) . . . . ?
Fe1D C8D C9D C10D 59.6(6) . . . . ?
Fe1D C9D C10D C6D 59.8(6) . . . . ?
Fe2D C11D C12D C13D -57.8(6) . . . . ?
Fe2D C11D C15D C14D 57.5(6) . . . . ?
Fe2D C12D C13D C14D -59.2(6) . . . . ?
Fe2D C13D C14D C15D -60.4(6) . . . . ?
Fe2D C14D C15D C11D -59.0(6) . . . . ?
Fe2D C16D C17D C18D 57.6(6) . . . . ?
Fe2D C16D C20D C19D -58.4(6) . . . . ?
Fe2D C17D C18D C19D 59.6(6) . . . . ?
Fe2D C18D C19D C20D 60.0(6) . . . . ?
Fe2D C19D C20D C16D 59.7(6) . . . . ?
Fe3D C21D C22D C23D -57.5(6) . . . . ?
Fe3D C21D C25D C24D 57.8(6) . . . . ?
Fe3D C22D C23D C24D -59.9(6) . . . . ?
Fe3D C23D C24D C25D -59.9(5) . . . . ?
Fe3D C24D C25D C21D -58.6(6) . . . . ?
Fe3D C26D C27D C28D 58.8(6) . . . . ?
Fe3D C26D C30D C29D -59.3(6) . . . . ?
Fe3D C27D C28D C29D 60.1(6) . . . . ?
Fe3D C28D C29D C30D 59.5(6) . . . . ?
Fe3D C29D C30D C26D 60.5(6) . . . . ?
O1D C31D C32D C33D -25.6(10) . . . . ?
O2D C35D C36D C37D 12.2(9) . . . . ?
C1D C2D C3D Fe1D 59.2(6) . . . . ?
C1D C2D C3D C4D -1.3(9) . . . . ?
C2D C1D C5D Fe1D -58.6(5) . . . . ?
C2D C1D C5D C4D 0.6(9) . . . . ?
C2D C3D C4D Fe1D 60.6(6) . . . . ?
C2D C3D C4D C5D 1.6(9) . . . . ?
C3D C4D C5D Fe1D 59.1(6) . . . . ?
C3D C4D C5D C1D -1.4(10) . . . . ?
C5D C1D C2D Fe1D 58.2(5) . . . . ?
C5D C1D C2D C3D 0.5(9) . . . . ?
C6D C7D C8D Fe1D -59.4(6) . . . . ?
C6D C7D C8D C9D 0.4(9) . . . . ?
C7D C6D C10D Fe1D 58.7(5) . . . . ?
C7D C6D C10D C9D 0.0(9) . . . . ?
C7D C8D C9D Fe1D -60.0(5) . . . . ?
C7D C8D C9D C10D -0.4(9) . . . . ?
C8D C9D C10D Fe1D -59.6(6) . . . . ?
C8D C9D C10D C6D 0.2(10) . . . . ?
C10D C6D C7D Fe1D -58.6(5) . . . . ?
C10D C6D C7D C8D -0.3(9) . . . . ?
C11D C12D C13D Fe2D 59.3(6) . . . . ?
C11D C12D C13D C14D 0.1(10) . . . . ?
C12D C11D C15D Fe2D -58.9(5) . . . . ?
C12D C11D C15D C14D -1.4(9) . . . . ?
C12D C13D C14D Fe2D 59.4(6) . . . . ?
C12D C13D C14D C15D -1.0(9) . . . . ?
C13D C14D C15D Fe2D 60.5(6) . . . . ?
C13D C14D C15D C11D 1.5(9) . . . . ?
C15D C11D C12D Fe2D 58.6(5) . . . . ?
C15D C11D C12D C13D 0.8(9) . . . . ?
C16D C17D C18D Fe2D -58.4(6) . . . . ?
C16D C17D C18D C19D 1.1(10) . . . . ?
C17D C16D C20D Fe2D 59.8(5) . . . . ?
C17D C16D C20D C19D 1.4(9) . . . . ?
C17D C18D C19D Fe2D -60.2(6) . . . . ?
C17D C18D C19D C20D -0.2(10) . . . . ?
C18D C19D C20D Fe2D -60.5(6) . . . . ?
C18D C19D C20D C16D -0.8(10) . . . . ?
C20D C16D C17D Fe2D -59.1(5) . . . . ?
C20D C16D C17D C18D -1.5(9) . . . . ?
C21D C22D C23D Fe3D 57.9(6) . . . . ?
C21D C22D C23D C24D -2.0(9) . . . . ?
C22D C21D C25D Fe3D -60.3(5) . . . . ?
C22D C21D C25D C24D -2.5(9) . . . . ?
C22D C23D C24D Fe3D 60.2(6) . . . . ?
C22D C23D C24D C25D 0.3(9) . . . . ?
C23D C24D C25D Fe3D 60.1(6) . . . . ?
C23D C24D C25D C21D 1.5(9) . . . . ?
C25D C21D C22D Fe3D 60.2(5) . . . . ?
C25D C21D C22D C23D 2.7(9) . . . . ?
C26D C27D C28D Fe3D -59.9(6) . . . . ?
C26D C27D C28D C29D 0.2(10) . . . . ?
C27D C26D C30D Fe3D 58.7(5) . . . . ?
C27D C26D C30D C29D -0.6(9) . . . . ?
C27D C28D C29D Fe3D -60.0(6) . . . . ?
C27D C28D C29D C30D -0.5(9) . . . . ?
C28D C29D C30D Fe3D -59.8(6) . . . . ?
C28D C29D C30D C26D 0.7(10) . . . . ?
C30D C26D C27D Fe3D -58.6(5) . . . . ?
C30D C26D C27D C28D 0.2(9) . . . . ?
C31D O1D C34D C33D -37.5(10) . . . . ?
C31D C32D C33D C34D 3.2(11) . . . . ?
C32D C33D C34D O1D 20.2(10) . . . . ?
C34D O1D C31D C32D 39.6(10) . . . . ?
C35D O2D C38D C37D 39.3(9) . . . . ?
C35D C36D C37D C38D 10.9(9) . . . . ?
C36D C37D C38D O2D -30.6(9) . . . . ?
C38D O2D C35D C36D -31.8(8) . . . . ?
Li1D O1D C31D C32D -95.9(9) . . . . ?
Li1D O1D C34D C33D 97.5(9) . . . . ?
Li1D C1D C2D Fe1D -153.8(8) . . . . ?
Li1D C1D C2D C3D 148.4(7) . . . . ?
Li1D C1D C5D Fe1D 152.7(7) . . . . ?
Li1D C1D C5D C4D -148.1(7) . . . . ?
Li1D C11D C12D Fe2D -155.8(7) . . . . ?
Li1D C11D C12D C13D 146.4(8) . . . . ?
Li1D C11D C15D Fe2D 153.9(7) . . . . ?
Li1D C11D C15D C14D -148.6(7) . . . . ?
Li1D C21D C22D Fe3D -156.6(7) . . . . ?
Li1D C21D C22D C23D 145.9(7) . . . . ?
Li1D C21D C25D Fe3D 155.7(7) . . . . ?
Li1D C21D C25D C24D -146.6(7) . . . . ?
Li2D O2D C35D C36D 101.6(8) . . . . ?
Li2D O2D C38D C37D -88.3(9) . . . . ?
Li2D C6D C7D Fe1D 150.8(6) . . . . ?
Li2D C6D C7D C8D -150.9(7) . . . . ?
Li2D C6D C10D Fe1D -156.0(8) . . . . ?
Li2D C6D C10D C9D 145.3(8) . . . . ?
Li2D C16D C17D Fe2D 150.1(6) . . . . ?
Li2D C16D C17D C18D -152.3(7) . . . . ?
Li2D C16D C20D Fe2D -158.3(9) . . . . ?
Li2D C16D C20D C19D 143.4(8) . . . . ?
Li2D C26D C27D Fe3D 153.2(7) . . . . ?
Li2D C26D C27D C28D -148.0(7) . . . . ?
Li2D C26D C30D Fe3D -159.7(8) . . . . ?
Li2D C26D C30D C29D 140.9(8) . . . . ?
Li3 O3 C39 C40 179.3(8) . . . . ?
Li3 O3 C42 C41 156.5(9) . . . . ?
Li3 O4 C43 C44 143.0(9) . . . . ?
Li3 O4 C46 C45 -167.5(8) . . . . ?
Li3 O5 C47 C48 169.3(9) . . . . ?
Li3 O5 C50 C49 -176.2(9) . . . . ?
Li3 O6 C51 C52 176(2) . . . . ?
Li3 O6 C54 C53 -168(2) . . . . ?
Li3 O6A C51A C52A 150(3) . . . . ?
Li3 O6A C54A C53A -168(3) . . . . ?
O3 C39 C40 C41 30.0(11) . . . . ?
O4 C43 C44 C45 34.8(9) . . . . ?
O5 C47 C48 C49 28.3(11) . . . . ?
C39 O3 C42 C41 -14.1(10) . . . . ?
C39 C40 C41 C42 -37.6(11) . . . . ?
C40 C41 C42 O3 32.2(10) . . . . ?
C42 O3 C39 C40 -9.5(11) . . . . ?
C43 O4 C46 C45 -3.8(10) . . . . ?
C43 C44 C45 C46 -36.2(9) . . . . ?
C44 C45 C46 O4 25.3(10) . . . . ?
C46 O4 C43 C44 -20.0(9) . . . . ?
C47 O5 C50 C49 31.9(10) . . . . ?
C47 C48 C49 C50 -8.9(12) . . . . ?
C48 C49 C50 O5 -13.3(11) . . . . ?
C50 O5 C47 C48 -37.6(10) . . . . ?
O6 C51 C52 C53 4(3) . . . . ?
C51 O6 C54 C53 28(3) . . . . ?
C51 C52 C53 C54 13(2) . . . . ?
C52 C53 C54 O6 -25(2) . . . . ?
C54 O6 C51 C52 -19(3) . . . . ?
O6A C51A C52A C53A 9(4) . . . . ?
C51A O6A C54A C53A -29(4) . . . . ?
C51A C52A C53A C54A -26(3) . . . . ?
C52A C53A C54A O6A 35(3) . . . . ?
C54A O6A C51A C52A 12(5) . . . . ?
O3D C39D C40D C41D 15.8(10) . . . . ?
O4D C43D C44D C45D -27.4(10) . . . . ?
O5D C47D C48D C49D -10.3(11) . . . . ?
O6D C51D C52D C53D 36.4(14) . . . . ?
O6D C51D C52E C53E -30(3) . . . . ?
O6D C54D C53E C52E -32(3) . . . . ?
C39D O3D C42D C41D -28.2(9) . . . . ?
C39D C40D C41D C42D -31.7(9) . . . . ?
C40D C41D C42D O3D 37.1(9) . . . . ?
C42D O3D C39D C40D 7.3(9) . . . . ?
C43D O4D C46D C45D 16.9(10) . . . . ?
C43D C44D C45D C46D 37.3(10) . . . . ?
C44D C45D C46D O4D -34.1(10) . . . . ?
C46D O4D C43D C44D 6.5(10) . . . . ?
C47D O5D C50D C49D -38.4(9) . . . . ?
C47D C48D C49D C50D -12.4(11) . . . . ?
C48D C49D C50D O5D 30.6(10) . . . . ?
C50D O5D C47D C48D 30.4(9) . . . . ?
C51D O6D C54D C53D -13.0(12) . . . . ?
C51D O6D C54D C53E 15.0(19) . . . . ?
C51D C52D C53D C54D -43.1(16) . . . . ?
C52D C53D C54D O6D 35.5(15) . . . . ?
C54D O6D C51D C52D -14.8(11) . . . . ?
C54D O6D C51D C52E 8.9(18) . . . . ?
C54D C53E C52E C51D 37(4) . . . . ?
Li3D O3D C39D C40D 179.9(7) . . . . ?
Li3D O3D C42D C41D 160.4(8) . . . . ?
Li3D O4D C43D C44D -166.4(8) . . . . ?
Li3D O4D C46D C45D -171.3(8) . . . . ?
Li3D O5D C47D C48D -168.3(7) . . . . ?
Li3D O5D C50D C49D 164.1(8) . . . . ?
Li3D O6D C51D C52D 172.9(10) . . . . ?
Li3D O6D C51D C52E -163.3(17) . . . . ?
Li3D O6D C54D C53D 158.6(10) . . . . ?
Li3D O6D C54D C53E -173.4(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tl059
_database_code_depnum_ccdc_archive 'CCDC 1986810'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;TAMU
United States of America
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2018-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.4155(6)
_cell_length_b                   63.489(3)
_cell_length_c                   13.7300(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.170(2)
_cell_angle_gamma                90
_cell_volume                     9943.9(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9211
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.466
_cell_measurement_theta_min      2.400
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.407
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8128
_reflns_number_total             8938
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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    ?
_refine_diff_density_max         0.891
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.131
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT088_tl059               
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.67 Note  
RESPONSE: The crystal used was a thin plate. Unit cell has two 
reasonably smaller axes and another very long. To avoid peak
overlaps, we collected the data at a crystal to detector distance 
of 220 mm. Even with long exposure times, we did not observe
much reflections above 40 degrees 2-theta. The final least square
refinements were restricted to that angle. 
;
_vrf_PLAT342_tl059               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02552 Ang.  
RESPONSE: The crystal used was a thin plate. Unit cell has two 
reasonably smaller axes and another very long. To avoid peak
overlaps, we collected the data at a crystal to detector distance 
of 220 mm. Even with long exposure times, we did not observe
much reflections above 40 degrees 2-theta. The final least square
refinements were restricted to that angle. 
;
_vrf_PLAT910_tl059               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: No efforts were made to collect the missing reflections
;
_vrf_REFNR01_tl059               
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: The crystal used was a thin plate. Unit cell has two 
reasonably smaller axes and another very long. To avoid peak
overlaps, we collected the data at a crystal to detector distance 
of 220 mm. Even with long exposure times, we did not observe
much reflections above 40 degrees 2-theta. The final least square
refinements were restricted to that angle. 
;
# start Validation Reply Form
_vrf_THETM01_tl059               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal used was a thin plate. Unit cell has two 
reasonably smaller axes and another very long. To avoid peak
overlaps, we collected the data at a crystal to detector distance 
of 220 mm. Even with long exposure times, we did not observe
much reflections above 40 degrees 2-theta. The final least square
refinements were restricted to that angle.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tl080
_database_code_depnum_ccdc_archive 'CCDC 1986581'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;TAMU
United States of America
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H44 Fe3 Ho Li2 O2, C20 H40 Li O4'
_chemical_formula_sum            'C60 H84 Fe3 Ho Li3 O6'
_chemical_formula_weight         1254.57
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3389(4)
_cell_length_b                   13.7172(5)
_cell_length_c                   36.2329(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.3440(10)
_cell_angle_gamma                90
_cell_volume                     5611.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9452
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      28.618
_cell_measurement_theta_min      2.259
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  0.2632
_exptl_absorpt_correction_T_min  0.1677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1402 before and 0.0590 after correction. The Ratio of minimum to maximum transmission is 0.6372. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            187062
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9096
_reflns_number_total             9565
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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    ?
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.353
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         9565
_refine_ls_number_restraints     825
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0931
_refine_ls_restrained_S_all      1.340
_refine_ls_shift/su_max          0.293
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+43.2222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1666
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O1C, O1D}
3. Restrained distances
 C36-C40
 1.52 with sigma of 0.02
 C15C-C14C
 1.52 with sigma of 0.01
 C31-C32 \\sim C32-C33 \\sim C33-C34
 with sigma of 0.02
 O1-C31 \\sim O1-C34
 with sigma of 0.02
 O1-C32 \\sim O1-C33
 with sigma of 0.04
 C32-C34 \\sim C31-C33
 with sigma of 0.04
 C39-C38 \\sim C38-C37 \\sim C37-C36
 with sigma of 0.02
 O2-C39 \\sim O2-C36
 with sigma of 0.02
 O2-C38 \\sim O2-C37
 with sigma of 0.04
 C38-C36 \\sim C39-C37
 with sigma of 0.04
 O1-Li1 \\sim O1A-Li1
 with sigma of 0.005
 O2A-Li2 \\sim O2-Li2
 with sigma of 0.005
 O1C-Li1C \\sim O1D-Li1C
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim O1A \\sim C31A \\sim C32A
\\sim C33A \\sim C34A \\sim C35A \\sim O2 \\sim C36 \\sim C37 \\sim C38 \\sim
C39 \\sim C40 \\sim O2A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Li1C \\sim O1C \\sim C1C \\sim C4C \\sim C2C \\sim C5C \\sim C3C \\sim O3C
\\sim O4C \\sim C11C \\sim C14C \\sim C16C \\sim C19C \\sim C12C \\sim C13C
\\sim C15C \\sim C17C \\sim C20C \\sim C18C: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C3C) = Uanis(C3D)
Uanis(C5D) = Uanis(C5C)
Uanis(C2D) = Uanis(C2C)
Uanis(O1C) = Uanis(O1D)
Uanis(C1C) = Uanis(C1D)
Uanis(O1) = Uanis(O1A)
Uanis(C35) = Uanis(C35A)
Uanis(C4C) = Uanis(C4D)
5. Rigid body (RIGU) restrains
 O1, C31, C32, C33, C34, O1A, C31A, C32A, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, C36, C37, C38, C39, C40, O2A, C36A, C37A, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Li1C, O1C, C1C, C4C, C2C, C5C, C3C, O3C, O4C, C11C, C14C, C16C, C19C, C12C,
 C13C, C15C, C17C, C20C, C18C
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Same fragment restrains
{O2, C36, C37, C38, C39, C40} sigma for 1-2: 0.005, 1-3: 0.04
as
{O2A, C36A, C37A, C38A, C39A, C40A}
7. Others
 Sof(O1A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C33A)=
 Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(O1)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 FVAR(1)
 Sof(O2A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=
 Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=1-FVAR(2)
 Sof(O2)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 FVAR(2)
 Sof(O1D)=Sof(C1D)=Sof(H1D)=Sof(C2D)=Sof(H2DA)=Sof(H2DB)=Sof(C3D)=Sof(H3DA)=
 Sof(H3DB)=Sof(C4D)=Sof(H4DA)=Sof(H4DB)=Sof(C5D)=Sof(H5DA)=Sof(H5DB)=Sof(H5DC)=
 1-FVAR(3)
 Sof(O1C)=Sof(C1C)=Sof(H1C)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C3C)=Sof(H3CA)=
 Sof(H3CB)=Sof(C4C)=Sof(H4CA)=Sof(H4CB)=Sof(C5C)=Sof(H5CA)=Sof(H5CB)=Sof(H5CC)=
 FVAR(3)
8.a Ternary CH refined with riding coordinates:
 C5(H5), C31(H31), C31A(H31A), C36(H36), C36A(H36A), C1C(H1C), C1D(H1D),
 C14C(H14C), C16C(H16C), C6C(H6C)
8.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C32A(H32C,H32D), C33A(H33C,
 H33D), C34A(H34C,H34D), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D), C2C(H2CA,H2CB), C3C(H3CA,
 H3CB), C4C(H4CA,H4CB), C2D(H2DA,H2DB), C3D(H3DA,H3DB), C4D(H4DA,H4DB),
 C11C(H11A,H11B), C12C(H12A,H12B), C13C(H13A,H13B), C17C(H17A,H17B), C18C(H18A,
 H18B), C19C(H19A,H19B), C7C(H7CA,H7CB), C8C(H8CA,H8CB), C9C(H9CA,H9CB)
8.c Me refined with riding coordinates:
 C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F), C40(H40A,H40B,H40C), C40A(H40D,
 H40E,H40F), C5C(H5CA,H5CB,H5CC), C5D(H5DA,H5DB,H5DC), C15C(H15A,H15B,H15C),
 C20C(H20A,H20B,H20C)
8.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), 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)
8.e Idealised Me refined as rotating group:
 C10C(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.70643(3) 0.27911(3) 0.61647(2) 0.03439(13) Uani 1 1 d . . . . .
Fe1 Fe 0.97741(11) 0.35146(10) 0.62730(4) 0.0457(3) Uani 1 1 d . . . . .
Fe2 Fe 0.63658(11) 0.11446(11) 0.55587(3) 0.0467(3) Uani 1 1 d . . . . .
Fe3 Fe 0.50950(10) 0.36327(8) 0.66628(3) 0.0391(3) Uani 1 1 d . . . . .
C1 C 0.8934(7) 0.2549(6) 0.6606(2) 0.0386(19) Uani 1 1 d . . . . .
C2 C 0.9975(8) 0.2131(7) 0.6472(2) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.997949 0.154948 0.632993 0.053 Uiso 1 1 calc R . . . .
C3 C 1.1006(8) 0.2703(8) 0.6580(3) 0.055(3) Uani 1 1 d . . . . .
H3 H 1.179058 0.257433 0.652132 0.066 Uiso 1 1 calc R . . . .
C4 C 1.0640(9) 0.3487(8) 0.6787(3) 0.059(3) Uani 1 1 d . . . . .
H4 H 1.113206 0.399033 0.689624 0.071 Uiso 1 1 calc R . . . .
C5 C 0.9398(8) 0.3395(7) 0.6806(2) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.890360 0.387078 0.693279 0.059 Uiso 1 1 calc R . . . .
C6 C 0.8451(9) 0.3923(8) 0.5868(3) 0.064(3) Uani 1 1 d . . . . .
C7 C 0.9413(10) 0.3445(10) 0.5707(3) 0.068(3) Uani 1 1 d . . . . .
H7 H 0.933427 0.287420 0.555864 0.082 Uiso 1 1 calc R . . . .
C8 C 1.0493(10) 0.3944(11) 0.5803(3) 0.075(4) Uani 1 1 d . . . . .
H8 H 1.124992 0.376242 0.573317 0.090 Uiso 1 1 calc R . . . .
C9 C 1.0245(10) 0.4758(10) 0.6020(4) 0.077(4) Uani 1 1 d . . . . .
H9 H 1.080202 0.522515 0.612195 0.092 Uiso 1 1 calc R . . . .
C10 C 0.8994(9) 0.4752(8) 0.6058(3) 0.069(3) Uani 1 1 d . . . . .
H10 H 0.858694 0.522484 0.618922 0.082 Uiso 1 1 calc R . . . .
C11 C 0.7224(7) 0.0963(6) 0.6092(2) 0.0363(18) Uani 1 1 d . . . . .
C12 C 0.6193(8) 0.0364(6) 0.6028(2) 0.043(2) Uani 1 1 d . . . . .
H12 H 0.553888 0.038678 0.617382 0.052 Uiso 1 1 calc R . . . .
C13 C 0.6265(9) -0.0270(8) 0.5721(2) 0.054(2) Uani 1 1 d . . . . .
H13 H 0.568387 -0.072816 0.562734 0.065 Uiso 1 1 calc R . . . .
C14 C 0.7365(9) -0.0089(8) 0.5580(2) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.766301 -0.040400 0.537461 0.068 Uiso 1 1 calc R . . . .
C15 C 0.7944(8) 0.0652(7) 0.5804(2) 0.045(2) Uani 1 1 d . . . . .
H15 H 0.870390 0.090971 0.576936 0.054 Uiso 1 1 calc R . . . .
C16 C 0.6090(9) 0.2639(8) 0.5507(2) 0.055(3) Uani 1 1 d . . . . .
C17 C 0.4989(9) 0.2097(8) 0.5481(3) 0.058(3) Uani 1 1 d . . . . .
H17 H 0.437770 0.218827 0.563976 0.070 Uiso 1 1 calc R . . . .
C18 C 0.4941(9) 0.1417(10) 0.5187(3) 0.070(3) Uani 1 1 d . . . . .
H18 H 0.431199 0.097637 0.511894 0.083 Uiso 1 1 calc R . . . .
C19 C 0.6009(10) 0.1512(10) 0.5012(3) 0.070(3) Uani 1 1 d . . . . .
H19 H 0.622479 0.115369 0.480426 0.084 Uiso 1 1 calc R . . . .
C20 C 0.6684(10) 0.2245(9) 0.5208(2) 0.065(3) Uani 1 1 d . . . . .
H20 H 0.744325 0.245246 0.514915 0.078 Uiso 1 1 calc R . . . .
C21 C 0.6063(7) 0.2347(5) 0.6736(2) 0.0344(17) Uani 1 1 d . . . . .
C22 C 0.6245(7) 0.2989(6) 0.7051(2) 0.0373(18) Uani 1 1 d . . . . .
H22 H 0.699568 0.323660 0.714582 0.045 Uiso 1 1 calc R . . . .
C23 C 0.5165(8) 0.3204(6) 0.7203(2) 0.045(2) Uani 1 1 d . . . . .
H23 H 0.506957 0.361328 0.741011 0.053 Uiso 1 1 calc R . . . .
C24 C 0.4256(8) 0.2693(6) 0.6988(3) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.343537 0.269484 0.702267 0.052 Uiso 1 1 calc R . . . .
C25 C 0.4811(7) 0.2174(6) 0.6710(2) 0.0381(18) Uani 1 1 d . . . . .
H25 H 0.440160 0.176470 0.652887 0.046 Uiso 1 1 calc R . . . .
C26 C 0.5675(8) 0.4246(6) 0.6179(3) 0.049(2) Uani 1 1 d . . . . .
C27 C 0.5817(9) 0.4898(6) 0.6493(3) 0.054(3) Uani 1 1 d . . . . .
H27 H 0.655322 0.517016 0.658914 0.065 Uiso 1 1 calc R . . . .
C28 C 0.4726(9) 0.5081(7) 0.6639(3) 0.057(3) Uani 1 1 d . . . . .
H28 H 0.460951 0.548561 0.684580 0.069 Uiso 1 1 calc R . . . .
C29 C 0.3839(9) 0.4556(7) 0.6424(3) 0.058(3) Uani 1 1 d . . . . .
H29 H 0.301844 0.453676 0.645796 0.069 Uiso 1 1 calc R . . . .
C30 C 0.4411(9) 0.4064(7) 0.6147(3) 0.052(2) Uani 1 1 d . . . . .
H30 H 0.401262 0.366179 0.596154 0.063 Uiso 1 1 calc R . . . .
Li1 Li 0.7631(12) 0.1402(10) 0.6683(3) 0.035(3) Uani 1 1 d D . . . .
Li2 Li 0.6585(17) 0.4208(15) 0.5648(5) 0.079(6) Uani 1 1 d D . . . .
O1 O 0.8121(16) 0.0641(14) 0.7129(5) 0.053(2) Uani 0.506(10) 1 d D U P A 1
C31 C 0.7317(19) 0.0191(14) 0.7372(5) 0.061(3) Uani 0.506(10) 1 d D U P A 1
H31 H 0.772520 -0.038712 0.749329 0.073 Uiso 0.506(10) 1 calc R . P A 1
C32 C 0.711(2) 0.0930(19) 0.7671(7) 0.061(3) Uani 0.506(10) 1 d D U P A 1
H32A H 0.638423 0.131522 0.760204 0.074 Uiso 0.506(10) 1 calc R . P A 1
H32B H 0.702935 0.060099 0.791077 0.074 Uiso 0.506(10) 1 calc R . P A 1
C33 C 0.8188(16) 0.1572(15) 0.7696(5) 0.060(3) Uani 0.506(10) 1 d D U P A 1
H33A H 0.862010 0.153533 0.794619 0.072 Uiso 0.506(10) 1 calc R . P A 1
H33B H 0.796732 0.225859 0.764186 0.072 Uiso 0.506(10) 1 calc R . P A 1
C34 C 0.8935(15) 0.1166(17) 0.7405(5) 0.057(3) Uani 0.506(10) 1 d D U P A 1
H34A H 0.933852 0.170237 0.728382 0.068 Uiso 0.506(10) 1 calc R . P A 1
H34B H 0.954348 0.071551 0.752031 0.068 Uiso 0.506(10) 1 calc R . P A 1
C35 C 0.633(2) -0.0133(17) 0.7160(7) 0.061(3) Uani 0.506(10) 1 d . . P A 1
H35A H 0.578450 -0.043550 0.732057 0.092 Uiso 0.506(10) 1 calc R . P A 1
H35B H 0.593700 0.041922 0.702818 0.092 Uiso 0.506(10) 1 calc R . P A 1
H35C H 0.656298 -0.061285 0.698031 0.092 Uiso 0.506(10) 1 calc R . P A 1
O1A O 0.7839(19) 0.0494(15) 0.7102(5) 0.053(2) Uani 0.494(10) 1 d D U P A 2
C31A C 0.8067(19) 0.0687(16) 0.7487(5) 0.055(2) Uani 0.494(10) 1 d . U P A 2
H31A H 0.851207 0.013079 0.761214 0.066 Uiso 0.494(10) 1 calc R . P A 2
C32A C 0.687(3) 0.074(2) 0.7611(8) 0.061(3) Uani 0.494(10) 1 d . U P A 2
H32C H 0.687972 0.045711 0.786183 0.074 Uiso 0.494(10) 1 calc R . P A 2
H32D H 0.663691 0.143628 0.762734 0.074 Uiso 0.494(10) 1 calc R . P A 2
C33A C 0.603(2) 0.0267(18) 0.7379(6) 0.067(3) Uani 0.494(10) 1 d . U P A 2
H33C H 0.545599 0.072648 0.725283 0.080 Uiso 0.494(10) 1 calc R . P A 2
H33D H 0.560658 -0.023023 0.751323 0.080 Uiso 0.494(10) 1 calc R . P A 2
C34A C 0.689(2) -0.0242(19) 0.7083(6) 0.062(3) Uani 0.494(10) 1 d . U P A 2
H34C H 0.718043 -0.089052 0.716810 0.075 Uiso 0.494(10) 1 calc R . P A 2
H34D H 0.647321 -0.029643 0.683047 0.075 Uiso 0.494(10) 1 calc R . P A 2
C35A C 0.880(2) 0.1608(17) 0.7530(7) 0.061(3) Uani 0.494(10) 1 d . U P A 2
H35D H 0.897067 0.175889 0.779370 0.092 Uiso 0.494(10) 1 calc R . P A 2
H35E H 0.954510 0.151380 0.741746 0.092 Uiso 0.494(10) 1 calc R . P A 2
H35F H 0.835848 0.214910 0.740589 0.092 Uiso 0.494(10) 1 calc R . P A 2
O2 O 0.6692(16) 0.5286(9) 0.5301(4) 0.109(3) Uani 0.695(10) 1 d D U P B -1
C36 C 0.745(2) 0.5418(12) 0.5030(6) 0.115(4) Uani 0.695(10) 1 d D U P B -1
H36 H 0.687727 0.544119 0.480195 0.138 Uiso 0.695(10) 1 calc R . P B -1
C37 C 0.794(2) 0.6435(12) 0.5040(5) 0.111(4) Uani 0.695(10) 1 d D U P B -1
H37A H 0.880083 0.643110 0.501619 0.134 Uiso 0.695(10) 1 calc R . P B -1
H37B H 0.753923 0.684020 0.483904 0.134 Uiso 0.695(10) 1 calc R . P B -1
C38 C 0.767(2) 0.6795(14) 0.5412(5) 0.114(4) Uani 0.695(10) 1 d D U P B -1
H38A H 0.754841 0.750946 0.541467 0.137 Uiso 0.695(10) 1 calc R . P B -1
H38B H 0.830154 0.661384 0.560886 0.137 Uiso 0.695(10) 1 calc R . P B -1
C39 C 0.653(2) 0.6231(13) 0.5446(5) 0.114(4) Uani 0.695(10) 1 d D U P B -1
H39A H 0.635777 0.618959 0.570851 0.137 Uiso 0.695(10) 1 calc R . P B -1
H39B H 0.585377 0.656168 0.530347 0.137 Uiso 0.695(10) 1 calc R . P B -1
C40 C 0.826(2) 0.4685(14) 0.4932(5) 0.128(6) Uani 0.695(10) 1 d D U P B -1
H40A H 0.871068 0.492949 0.473364 0.192 Uiso 0.695(10) 1 calc R . P B -1
H40B H 0.880632 0.452405 0.514951 0.192 Uiso 0.695(10) 1 calc R . P B -1
H40C H 0.782117 0.409897 0.484701 0.192 Uiso 0.695(10) 1 calc R . P B -1
O2A O 0.635(3) 0.5482(13) 0.5412(7) 0.110(4) Uani 0.305(10) 1 d D U P B -2
C36A C 0.725(3) 0.592(2) 0.5248(8) 0.113(4) Uani 0.305(10) 1 d D U P B -2
H36A H 0.801653 0.563982 0.536227 0.135 Uiso 0.305(10) 1 calc R . P B -2
C37A C 0.717(4) 0.569(3) 0.4840(8) 0.113(4) Uani 0.305(10) 1 d D U P B -2
H37C H 0.706144 0.629041 0.468913 0.135 Uiso 0.305(10) 1 calc R . P B -2
H37D H 0.787698 0.533763 0.477322 0.135 Uiso 0.305(10) 1 calc R . P B -2
C38A C 0.609(4) 0.506(3) 0.4792(8) 0.112(4) Uani 0.305(10) 1 d D U P B -2
H38C H 0.629076 0.435807 0.481786 0.134 Uiso 0.305(10) 1 calc R . P B -2
H38D H 0.562715 0.517170 0.454999 0.134 Uiso 0.305(10) 1 calc R . P B -2
C39A C 0.544(3) 0.543(3) 0.5116(9) 0.111(4) Uani 0.305(10) 1 d D U P B -2
H39C H 0.508473 0.607927 0.506030 0.133 Uiso 0.305(10) 1 calc R . P B -2
H39D H 0.480838 0.497118 0.517349 0.133 Uiso 0.305(10) 1 calc R . P B -2
C40A C 0.731(6) 0.696(2) 0.5299(13) 0.116(6) Uani 0.305(10) 1 d D U P B -2
H40D H 0.797050 0.722272 0.517620 0.175 Uiso 0.305(10) 1 calc R . P B -2
H40E H 0.656544 0.725143 0.519269 0.175 Uiso 0.305(10) 1 calc R . P B -2
H40F H 0.742234 0.710408 0.556506 0.175 Uiso 0.305(10) 1 calc R . P B -2
O1C O 0.1755(7) -0.0294(6) 0.59744(19) 0.0687(15) Uani 0.700(11) 1 d D U P C 1
C1C C 0.0913(16) -0.0464(13) 0.5663(4) 0.072(2) Uani 0.700(11) 1 d . U P C 1
H1C H 0.014849 -0.026717 0.575898 0.087 Uiso 0.700(11) 1 calc R . P C 1
C2C C 0.1129(16) 0.0335(13) 0.5405(4) 0.071(2) Uani 0.700(11) 1 d . U P C 1
H2CA H 0.037143 0.062555 0.530069 0.085 Uiso 0.700(11) 1 calc R . P C 1
H2CB H 0.156052 0.008988 0.519823 0.085 Uiso 0.700(11) 1 calc R . P C 1
C3C C 0.1858(16) 0.1070(15) 0.5628(5) 0.072(2) Uani 0.700(11) 1 d . U P C 1
H3CA H 0.136013 0.154157 0.575017 0.086 Uiso 0.700(11) 1 calc R . P C 1
H3CB H 0.240027 0.142572 0.547640 0.086 Uiso 0.700(11) 1 calc R . P C 1
C4C C 0.2532(17) 0.0384(14) 0.5909(5) 0.074(2) Uani 0.700(11) 1 d . U P C 1
H4CA H 0.322757 0.009455 0.580383 0.089 Uiso 0.700(11) 1 calc R . P C 1
H4CB H 0.280532 0.073807 0.613935 0.089 Uiso 0.700(11) 1 calc R . P C 1
C5C C 0.0651(16) -0.1361(12) 0.5512(5) 0.081(4) Uani 0.700(11) 1 d . U P C 1
H5CA H 0.004780 -0.129118 0.530169 0.122 Uiso 0.700(11) 1 calc R . P C 1
H5CB H 0.136843 -0.164870 0.542643 0.122 Uiso 0.700(11) 1 calc R . P C 1
H5CC H 0.034933 -0.178575 0.569932 0.122 Uiso 0.700(11) 1 calc R . P C 1
O1D O 0.1755(7) -0.0294(6) 0.59744(19) 0.0687(15) Uani 0.300(11) 1 d D . P C 2
C1D C 0.155(4) -0.009(3) 0.5580(11) 0.072(2) Uani 0.300(11) 1 d . . P C 2
H1D H 0.240614 -0.020107 0.555048 0.087 Uiso 0.300(11) 1 calc R . P C 2
C2D C 0.163(4) 0.089(3) 0.5443(12) 0.071(2) Uani 0.300(11) 1 d . . P C 2
H2DA H 0.086405 0.110766 0.531815 0.085 Uiso 0.300(11) 1 calc R . P C 2
H2DB H 0.224242 0.093537 0.526540 0.085 Uiso 0.300(11) 1 calc R . P C 2
C3D C 0.198(4) 0.153(3) 0.5790(11) 0.072(2) Uani 0.300(11) 1 d . . P C 2
H3DA H 0.256962 0.203606 0.574347 0.086 Uiso 0.300(11) 1 calc R . P C 2
H3DB H 0.128908 0.182461 0.589277 0.086 Uiso 0.300(11) 1 calc R . P C 2
C4D C 0.244(4) 0.084(3) 0.5993(9) 0.074(2) Uani 0.300(11) 1 d . . P C 2
H4DA H 0.248346 0.106273 0.625347 0.089 Uiso 0.300(11) 1 calc R . P C 2
H4DB H 0.325917 0.074355 0.592975 0.089 Uiso 0.300(11) 1 calc R . P C 2
C5D C 0.128(4) -0.084(3) 0.5386(11) 0.081(4) Uani 0.300(11) 1 d . . P C 2
H5DA H 0.128533 -0.141154 0.554687 0.122 Uiso 0.300(11) 1 calc R . P C 2
H5DB H 0.048720 -0.075246 0.525719 0.122 Uiso 0.300(11) 1 calc R . P C 2
H5DC H 0.185688 -0.092459 0.520383 0.122 Uiso 0.300(11) 1 calc R . P C 2
O3C O 0.3016(8) -0.2153(7) 0.6255(3) 0.0846(17) Uani 1 1 d . U . . .
C11C C 0.4189(12) -0.1731(11) 0.6212(4) 0.095(2) Uani 1 1 d . U . . .
H11A H 0.414581 -0.127839 0.599807 0.114 Uiso 1 1 calc R . . . .
H11B H 0.448676 -0.136970 0.643779 0.114 Uiso 1 1 calc R . . . .
C12C C 0.4913(14) -0.2501(11) 0.6154(5) 0.101(2) Uani 1 1 d . U . . .
H12A H 0.517599 -0.283462 0.638925 0.121 Uiso 1 1 calc R . . . .
H12B H 0.561816 -0.228750 0.603298 0.121 Uiso 1 1 calc R . . . .
C13C C 0.4161(12) -0.3132(11) 0.5910(4) 0.098(2) Uani 1 1 d . U . . .
H13A H 0.447056 -0.380611 0.590799 0.118 Uiso 1 1 calc R . . . .
H13B H 0.405506 -0.287643 0.565362 0.118 Uiso 1 1 calc R . . . .
C14C C 0.2969(12) -0.3067(11) 0.6110(4) 0.095(2) Uani 1 1 d D U . . .
H14C H 0.296253 -0.356722 0.631007 0.114 Uiso 1 1 calc R . . . .
C15C C 0.2093(13) -0.3312(12) 0.5794(4) 0.143(5) Uani 1 1 d D U . . .
H15A H 0.218539 -0.399747 0.572602 0.214 Uiso 1 1 calc R . . . .
H15B H 0.129120 -0.320545 0.586593 0.214 Uiso 1 1 calc R . . . .
H15C H 0.222445 -0.289610 0.558199 0.214 Uiso 1 1 calc R . . . .
O4C O 0.2348(9) -0.0584(6) 0.6848(2) 0.0840(17) Uani 1 1 d . U . . .
C16C C 0.2496(15) -0.1012(11) 0.7196(4) 0.103(2) Uani 1 1 d . U . . .
H16C H 0.169728 -0.130724 0.721488 0.123 Uiso 1 1 calc R . . . .
C17C C 0.2461(16) -0.0124(11) 0.7460(4) 0.106(2) Uani 1 1 d . U . . .
H17A H 0.199682 -0.027707 0.767088 0.128 Uiso 1 1 calc R . . . .
H17B H 0.327169 0.006936 0.755787 0.128 Uiso 1 1 calc R . . . .
C18C C 0.1936(15) 0.0593(12) 0.7249(4) 0.110(3) Uani 1 1 d . U . . .
H18A H 0.221927 0.124367 0.733518 0.131 Uiso 1 1 calc R . . . .
H18B H 0.106293 0.056648 0.724763 0.131 Uiso 1 1 calc R . . . .
C19C C 0.2289(16) 0.0382(11) 0.6904(4) 0.104(2) Uani 1 1 d . U . . .
H19A H 0.172071 0.067371 0.671100 0.125 Uiso 1 1 calc R . . . .
H19B H 0.307588 0.067545 0.688112 0.125 Uiso 1 1 calc R . . . .
C20C C 0.3235(14) -0.1829(10) 0.7248(4) 0.100(4) Uani 1 1 d . U . . .
H20A H 0.325257 -0.204929 0.750574 0.151 Uiso 1 1 calc R . . . .
H20B H 0.293171 -0.235408 0.708194 0.151 Uiso 1 1 calc R . . . .
H20C H 0.403842 -0.165519 0.719269 0.151 Uiso 1 1 calc R . . . .
Li1C Li 0.186(2) -0.1239(16) 0.6380(6) 0.0762(19) Uani 1 1 d D U . . .
O2C O 0.0319(6) -0.1753(5) 0.6459(2) 0.072(2) Uani 1 1 d . . . . .
C10C C 0.0473(11) -0.3286(10) 0.6785(3) 0.080(4) Uani 1 1 d . . . . .
H10A H 0.129777 -0.336371 0.673045 0.120 Uiso 1 1 calc GR . . . .
H10B H 0.010617 -0.392982 0.680201 0.120 Uiso 1 1 calc GR . . . .
H10C H 0.044920 -0.294231 0.702150 0.120 Uiso 1 1 calc GR . . . .
C6C C -0.0198(10) -0.2705(9) 0.6480(4) 0.073(3) Uani 1 1 d . . . . .
H6C H -0.012576 -0.304773 0.623917 0.088 Uiso 1 1 calc R . . . .
C7C C -0.1482(11) -0.2543(11) 0.6520(5) 0.094(5) Uani 1 1 d . . . . .
H7CA H -0.197579 -0.302571 0.637295 0.112 Uiso 1 1 calc R . . . .
H7CB H -0.164565 -0.259303 0.678293 0.112 Uiso 1 1 calc R . . . .
C8C C -0.1706(13) -0.1591(13) 0.6384(7) 0.142(8) Uani 1 1 d . . . . .
H8CA H -0.239456 -0.130007 0.649200 0.170 Uiso 1 1 calc R . . . .
H8CB H -0.185777 -0.159150 0.611041 0.170 Uiso 1 1 calc R . . . .
C9C C -0.0579(13) -0.1044(11) 0.6507(6) 0.115(6) Uani 1 1 d . . . . .
H9CA H -0.048695 -0.046288 0.635034 0.138 Uiso 1 1 calc R . . . .
H9CB H -0.056477 -0.083896 0.676933 0.138 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.2180(12) . ?
Ho1 Fe2 3.1978(13) . ?
Ho1 Fe3 3.2136(13) . ?
Ho1 C1 2.554(8) . ?
Ho1 C6 2.522(9) . ?
Ho1 C11 2.530(8) . ?
Ho1 C16 2.540(9) . ?
Ho1 C21 2.527(8) . ?
Ho1 C26 2.546(9) . ?
Ho1 Li1 2.710(13) . ?
Ho1 Li2 2.717(16) . ?
Fe1 C1 2.081(8) . ?
Fe1 C2 2.035(9) . ?
Fe1 C3 2.034(10) . ?
Fe1 C4 2.024(9) . ?
Fe1 C5 2.022(9) . ?
Fe1 C6 2.076(9) . ?
Fe1 C7 2.054(10) . ?
Fe1 C8 2.042(10) . ?
Fe1 C9 2.032(10) . ?
Fe1 C10 2.035(11) . ?
Fe2 C11 2.095(7) . ?
Fe2 C12 2.035(8) . ?
Fe2 C13 2.033(10) . ?
Fe2 C14 2.034(11) . ?
Fe2 C15 2.038(9) . ?
Fe2 C16 2.079(11) . ?
Fe2 C17 2.036(11) . ?
Fe2 C18 2.039(10) . ?
Fe2 C19 2.047(9) . ?
Fe2 C20 2.026(10) . ?
Fe3 C21 2.081(8) . ?
Fe3 C22 2.030(8) . ?
Fe3 C23 2.040(9) . ?
Fe3 C24 2.041(9) . ?
Fe3 C25 2.036(8) . ?
Fe3 C26 2.105(9) . ?
Fe3 C27 2.039(9) . ?
Fe3 C28 2.031(9) . ?
Fe3 C29 2.038(9) . ?
Fe3 C30 2.044(9) . ?
C1 C2 1.436(13) . ?
C1 C5 1.442(12) . ?
C1 Li1 2.193(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.432(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(14) . ?
C5 H5 1.0000 . ?
C6 C7 1.441(17) . ?
C6 C10 1.437(16) . ?
C6 Li2 2.22(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.418(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.438(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.430(11) . ?
C11 C15 1.447(12) . ?
C11 Li1 2.232(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.422(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.412(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.423(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.449(13) . ?
C16 C20 1.432(15) . ?
C16 Li2 2.27(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.412(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.424(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.416(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.442(12) . ?
C21 C25 1.433(11) . ?
C21 Li1 2.223(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.420(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.419(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.429(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.446(14) . ?
C26 C30 1.448(13) . ?
C26 Li2 2.26(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.414(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.412(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.416(15) . ?
C30 H30 0.9500 . ?
Li1 O1 1.960(14) . ?
Li1 O1A 1.960(14) . ?
Li2 O2 1.953(18) . ?
Li2 O2A 1.954(18) . ?
O1 C31 1.46(2) . ?
O1 C34 1.48(2) . ?
C31 H31 1.0000 . ?
C31 C32 1.52(2) . ?
C31 C35 1.37(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.50(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.52(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O1A C31A 1.42(3) . ?
O1A C34A 1.48(3) . ?
C31A H31A 1.0000 . ?
C31A C32A 1.47(4) . ?
C31A C35A 1.51(3) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.37(3) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.66(3) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
O2 C36 1.371(16) . ?
O2 C39 1.418(17) . ?
C36 H36 1.0000 . ?
C36 C37 1.502(13) . ?
C36 C40 1.432(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.495(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.528(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O2A C36A 1.373(17) . ?
O2A C39A 1.419(18) . ?
C36A H36A 1.0000 . ?
C36A C37A 1.503(14) . ?
C36A C40A 1.434(17) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.494(18) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.530(19) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
O1C C1C 1.427(17) . ?
O1C C4C 1.318(17) . ?
O1C Li1C 1.96(2) . ?
C1C H1C 1.0000 . ?
C1C C2C 1.477(16) . ?
C1C C5C 1.37(2) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.49(3) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.54(2) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
O1D C1D 1.45(4) . ?
O1D C4D 1.73(4) . ?
O1D Li1C 1.96(2) . ?
C1D H1D 1.0000 . ?
C1D C2D 1.44(6) . ?
C1D C5D 1.26(6) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D C3D 1.55(6) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.27(6) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
O3C C11C 1.472(16) . ?
O3C C14C 1.358(16) . ?
O3C Li1C 1.90(2) . ?
C11C H11A 0.9900 . ?
C11C H11B 0.9900 . ?
C11C C12C 1.366(19) . ?
C12C H12A 0.9900 . ?
C12C H12B 0.9900 . ?
C12C C13C 1.45(2) . ?
C13C H13A 0.9900 . ?
C13C H13B 0.9900 . ?
C13C C14C 1.594(19) . ?
C14C H14C 1.0000 . ?
C14C C15C 1.481(9) . ?
C15C H15A 0.9800 . ?
C15C H15B 0.9800 . ?
C15C H15C 0.9800 . ?
O4C C16C 1.387(15) . ?
O4C C19C 1.343(16) . ?
O4C Li1C 1.95(2) . ?
C16C H16C 1.0000 . ?
C16C C17C 1.552(19) . ?
C16C C20C 1.402(15) . ?
C17C H17A 0.9900 . ?
C17C H17B 0.9900 . ?
C17C C18C 1.350(19) . ?
C18C H18A 0.9900 . ?
C18C H18B 0.9900 . ?
C18C C19C 1.377(18) . ?
C19C H19A 0.9900 . ?
C19C H19B 0.9900 . ?
C20C H20A 0.9800 . ?
C20C H20B 0.9800 . ?
C20C H20C 0.9800 . ?
Li1C O2C 1.93(2) . ?
O2C C6C 1.437(13) . ?
O2C C9C 1.430(15) . ?
C10C H10A 0.9800 . ?
C10C H10B 0.9800 . ?
C10C H10C 0.9800 . ?
C10C C6C 1.511(16) . ?
C6C H6C 1.0000 . ?
C6C C7C 1.493(16) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7C C8C 1.41(2) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C8C C9C 1.51(2) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?

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
Fe2 Ho1 Fe1 118.30(4) . . ?
Fe2 Ho1 Fe3 119.92(3) . . ?
Fe3 Ho1 Fe1 121.75(4) . . ?
C1 Ho1 Fe1 40.24(18) . . ?
C1 Ho1 Fe2 118.4(2) . . ?
C1 Ho1 Fe3 106.0(2) . . ?
C1 Ho1 Li1 49.1(3) . . ?
C1 Ho1 Li2 128.7(4) . . ?
C6 Ho1 Fe1 40.2(2) . . ?
C6 Ho1 Fe2 105.5(3) . . ?
C6 Ho1 Fe3 120.8(3) . . ?
C6 Ho1 C1 80.4(3) . . ?
C6 Ho1 C11 120.8(4) . . ?
C6 Ho1 C16 83.4(3) . . ?
C6 Ho1 C21 147.5(3) . . ?
C6 Ho1 C26 86.4(4) . . ?
C6 Ho1 Li1 127.7(4) . . ?
C6 Ho1 Li2 50.1(5) . . ?
C11 Ho1 Fe1 103.98(19) . . ?
C11 Ho1 Fe2 40.87(17) . . ?
C11 Ho1 Fe3 118.35(18) . . ?
C11 Ho1 C1 82.7(3) . . ?
C11 Ho1 C16 81.4(3) . . ?
C11 Ho1 C26 146.0(3) . . ?
C11 Ho1 Li1 50.3(3) . . ?
C11 Ho1 Li2 130.5(5) . . ?
C16 Ho1 Fe1 117.8(2) . . ?
C16 Ho1 Fe2 40.5(3) . . ?
C16 Ho1 Fe3 107.0(3) . . ?
C16 Ho1 C1 147.0(3) . . ?
C16 Ho1 C26 82.4(3) . . ?
C16 Ho1 Li1 130.3(4) . . ?
C16 Ho1 Li2 51.0(5) . . ?
C21 Ho1 Fe1 118.12(19) . . ?
C21 Ho1 Fe2 106.91(18) . . ?
C21 Ho1 Fe3 40.33(17) . . ?
C21 Ho1 C1 82.3(3) . . ?
C21 Ho1 C11 83.6(2) . . ?
C21 Ho1 C16 124.0(3) . . ?
C21 Ho1 C26 81.2(3) . . ?
C21 Ho1 Li1 50.1(3) . . ?
C21 Ho1 Li2 131.3(5) . . ?
C26 Ho1 Fe1 110.0(2) . . ?
C26 Ho1 Fe2 116.9(2) . . ?
C26 Ho1 Fe3 40.9(2) . . ?
C26 Ho1 C1 124.7(3) . . ?
C26 Ho1 Li1 130.1(4) . . ?
C26 Ho1 Li2 50.8(6) . . ?
Li1 Ho1 Fe1 88.3(3) . . ?
Li1 Ho1 Fe2 90.4(3) . . ?
Li1 Ho1 Fe3 89.7(3) . . ?
Li1 Ho1 Li2 177.8(5) . . ?
Li2 Ho1 Fe1 89.5(4) . . ?
Li2 Ho1 Fe2 90.7(5) . . ?
Li2 Ho1 Fe3 91.4(5) . . ?
C1 Fe1 Ho1 52.5(2) . . ?
C2 Fe1 Ho1 80.2(2) . . ?
C2 Fe1 C1 40.8(4) . . ?
C2 Fe1 C6 123.5(4) . . ?
C2 Fe1 C7 108.4(5) . . ?
C2 Fe1 C8 121.6(5) . . ?
C3 Fe1 Ho1 119.8(3) . . ?
C3 Fe1 C1 70.3(4) . . ?
C3 Fe1 C2 41.2(4) . . ?
C3 Fe1 C6 161.6(5) . . ?
C3 Fe1 C7 125.6(5) . . ?
C3 Fe1 C8 107.8(5) . . ?
C3 Fe1 C10 156.6(4) . . ?
C4 Fe1 Ho1 118.8(3) . . ?
C4 Fe1 C1 70.4(4) . . ?
C4 Fe1 C2 68.1(4) . . ?
C4 Fe1 C3 40.3(4) . . ?
C4 Fe1 C6 155.9(5) . . ?
C4 Fe1 C7 162.2(5) . . ?
C4 Fe1 C8 125.2(4) . . ?
C4 Fe1 C9 107.8(5) . . ?
C4 Fe1 C10 121.6(5) . . ?
C5 Fe1 Ho1 78.9(3) . . ?
C5 Fe1 C1 41.1(3) . . ?
C5 Fe1 C2 67.2(4) . . ?
C5 Fe1 C3 68.2(4) . . ?
C5 Fe1 C4 41.2(4) . . ?
C5 Fe1 C6 119.6(4) . . ?
C5 Fe1 C7 155.3(4) . . ?
C5 Fe1 C8 162.9(5) . . ?
C5 Fe1 C9 126.0(5) . . ?
C5 Fe1 C10 108.1(5) . . ?
C6 Fe1 Ho1 51.6(3) . . ?
C6 Fe1 C1 104.0(3) . . ?
C7 Fe1 Ho1 76.4(3) . . ?
C7 Fe1 C1 119.2(4) . . ?
C7 Fe1 C6 40.8(5) . . ?
C8 Fe1 Ho1 116.0(3) . . ?
C8 Fe1 C1 155.0(5) . . ?
C8 Fe1 C6 69.6(4) . . ?
C8 Fe1 C7 40.5(4) . . ?
C9 Fe1 Ho1 119.5(3) . . ?
C9 Fe1 C1 161.8(5) . . ?
C9 Fe1 C2 156.5(5) . . ?
C9 Fe1 C3 120.7(4) . . ?
C9 Fe1 C6 69.9(4) . . ?
C9 Fe1 C7 68.0(5) . . ?
C9 Fe1 C8 40.4(5) . . ?
C9 Fe1 C10 41.4(4) . . ?
C10 Fe1 Ho1 80.5(3) . . ?
C10 Fe1 C1 123.1(4) . . ?
C10 Fe1 C2 160.7(4) . . ?
C10 Fe1 C6 40.9(4) . . ?
C10 Fe1 C7 67.5(5) . . ?
C10 Fe1 C8 68.5(5) . . ?
C11 Fe2 Ho1 52.2(2) . . ?
C12 Fe2 Ho1 80.5(2) . . ?
C12 Fe2 C11 40.5(3) . . ?
C12 Fe2 C15 67.0(4) . . ?
C12 Fe2 C16 124.6(4) . . ?
C12 Fe2 C17 108.8(4) . . ?
C12 Fe2 C18 121.1(4) . . ?
C12 Fe2 C19 155.8(4) . . ?
C13 Fe2 Ho1 119.5(2) . . ?
C13 Fe2 C11 69.7(3) . . ?
C13 Fe2 C12 40.9(3) . . ?
C13 Fe2 C14 40.6(4) . . ?
C13 Fe2 C15 68.2(4) . . ?
C13 Fe2 C16 162.7(4) . . ?
C13 Fe2 C17 126.1(4) . . ?
C13 Fe2 C18 107.7(4) . . ?
C13 Fe2 C19 120.2(4) . . ?
C14 Fe2 Ho1 117.4(3) . . ?
C14 Fe2 C11 69.9(3) . . ?
C14 Fe2 C12 68.1(4) . . ?
C14 Fe2 C15 40.9(4) . . ?
C14 Fe2 C16 154.4(4) . . ?
C14 Fe2 C17 163.1(4) . . ?
C14 Fe2 C18 125.6(5) . . ?
C14 Fe2 C19 107.5(5) . . ?
C15 Fe2 Ho1 77.5(3) . . ?
C15 Fe2 C11 40.9(3) . . ?
C15 Fe2 C16 119.0(4) . . ?
C15 Fe2 C18 163.4(4) . . ?
C15 Fe2 C19 126.2(4) . . ?
C16 Fe2 Ho1 52.5(2) . . ?
C16 Fe2 C11 104.7(3) . . ?
C17 Fe2 Ho1 77.3(3) . . ?
C17 Fe2 C11 119.3(4) . . ?
C17 Fe2 C15 154.7(4) . . ?
C17 Fe2 C16 41.2(4) . . ?
C17 Fe2 C18 40.6(4) . . ?
C17 Fe2 C19 68.1(5) . . ?
C18 Fe2 Ho1 117.0(4) . . ?
C18 Fe2 C11 154.4(4) . . ?
C18 Fe2 C16 69.9(4) . . ?
C18 Fe2 C19 40.8(4) . . ?
C19 Fe2 Ho1 120.3(4) . . ?
C19 Fe2 C11 162.6(4) . . ?
C19 Fe2 C16 69.9(5) . . ?
C20 Fe2 Ho1 81.7(3) . . ?
C20 Fe2 C11 124.9(4) . . ?
C20 Fe2 C12 162.2(4) . . ?
C20 Fe2 C13 155.5(4) . . ?
C20 Fe2 C14 120.9(4) . . ?
C20 Fe2 C15 108.7(4) . . ?
C20 Fe2 C16 40.8(4) . . ?
C20 Fe2 C17 67.3(4) . . ?
C20 Fe2 C18 68.1(4) . . ?
C20 Fe2 C19 40.7(4) . . ?
C21 Fe3 Ho1 51.8(2) . . ?
C21 Fe3 C26 104.1(3) . . ?
C22 Fe3 Ho1 78.3(2) . . ?
C22 Fe3 C21 41.0(3) . . ?
C22 Fe3 C23 40.8(3) . . ?
C22 Fe3 C24 68.2(4) . . ?
C22 Fe3 C25 67.1(3) . . ?
C22 Fe3 C26 121.4(3) . . ?
C22 Fe3 C27 109.2(4) . . ?
C22 Fe3 C28 124.9(4) . . ?
C22 Fe3 C29 160.7(4) . . ?
C22 Fe3 C30 157.6(4) . . ?
C23 Fe3 Ho1 118.0(3) . . ?
C23 Fe3 C21 70.1(3) . . ?
C23 Fe3 C24 40.7(4) . . ?
C23 Fe3 C26 158.2(4) . . ?
C23 Fe3 C30 160.0(4) . . ?
C24 Fe3 Ho1 118.9(2) . . ?
C24 Fe3 C21 70.1(3) . . ?
C24 Fe3 C26 158.8(4) . . ?
C24 Fe3 C30 123.6(4) . . ?
C25 Fe3 Ho1 79.5(2) . . ?
C25 Fe3 C21 40.7(3) . . ?
C25 Fe3 C23 68.2(3) . . ?
C25 Fe3 C24 41.0(3) . . ?
C25 Fe3 C26 121.7(4) . . ?
C25 Fe3 C27 158.9(4) . . ?
C25 Fe3 C29 122.4(4) . . ?
C25 Fe3 C30 108.1(4) . . ?
C26 Fe3 Ho1 52.3(3) . . ?
C27 Fe3 Ho1 79.4(3) . . ?
C27 Fe3 C21 122.6(4) . . ?
C27 Fe3 C23 123.7(4) . . ?
C27 Fe3 C24 159.1(4) . . ?
C27 Fe3 C26 40.8(4) . . ?
C27 Fe3 C30 66.8(4) . . ?
C28 Fe3 Ho1 118.6(3) . . ?
C28 Fe3 C21 159.8(4) . . ?
C28 Fe3 C23 108.2(4) . . ?
C28 Fe3 C24 122.5(4) . . ?
C28 Fe3 C25 158.7(4) . . ?
C28 Fe3 C26 69.7(4) . . ?
C28 Fe3 C27 40.7(4) . . ?
C28 Fe3 C29 40.6(4) . . ?
C28 Fe3 C30 67.6(4) . . ?
C29 Fe3 Ho1 118.6(3) . . ?
C29 Fe3 C21 157.0(4) . . ?
C29 Fe3 C23 123.4(4) . . ?
C29 Fe3 C24 107.0(4) . . ?
C29 Fe3 C26 70.0(4) . . ?
C29 Fe3 C27 68.1(4) . . ?
C29 Fe3 C30 40.6(4) . . ?
C30 Fe3 Ho1 79.3(3) . . ?
C30 Fe3 C21 120.8(4) . . ?
C30 Fe3 C26 40.8(4) . . ?
Fe1 C1 Ho1 87.3(3) . . ?
Fe1 C1 Li1 151.8(5) . . ?
C2 C1 Ho1 120.1(6) . . ?
C2 C1 Fe1 67.9(5) . . ?
C2 C1 C5 102.6(7) . . ?
C2 C1 Li1 110.0(7) . . ?
C5 C1 Ho1 116.9(6) . . ?
C5 C1 Fe1 67.3(5) . . ?
C5 C1 Li1 137.0(7) . . ?
Li1 C1 Ho1 69.1(4) . . ?
Fe1 C2 H2 126.7 . . ?
C1 C2 Fe1 71.3(5) . . ?
C1 C2 H2 124.3 . . ?
C3 C2 Fe1 69.4(5) . . ?
C3 C2 C1 111.5(9) . . ?
C3 C2 H2 124.3 . . ?
Fe1 C3 H3 126.1 . . ?
C2 C3 Fe1 69.4(5) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 Fe1 69.5(6) . . ?
C4 C3 C2 107.0(9) . . ?
C4 C3 H3 126.5 . . ?
Fe1 C4 H4 125.8 . . ?
C3 C4 Fe1 70.2(6) . . ?
C3 C4 H4 126.2 . . ?
C3 C4 C5 107.6(8) . . ?
C5 C4 Fe1 69.3(5) . . ?
C5 C4 H4 126.2 . . ?
Fe1 C5 H5 124.3 . . ?
C1 C5 Fe1 71.6(5) . . ?
C1 C5 H5 124.3 . . ?
C4 C5 Fe1 69.5(6) . . ?
C4 C5 C1 111.4(9) . . ?
C4 C5 H5 124.3 . . ?
Fe1 C6 Ho1 88.3(3) . . ?
Fe1 C6 Li2 154.2(7) . . ?
C7 C6 Ho1 114.6(7) . . ?
C7 C6 Fe1 68.8(6) . . ?
C7 C6 Li2 131.8(10) . . ?
C10 C6 Ho1 122.6(8) . . ?
C10 C6 Fe1 68.0(5) . . ?
C10 C6 C7 104.3(9) . . ?
C10 C6 Li2 112.5(10) . . ?
Li2 C6 Ho1 69.5(5) . . ?
Fe1 C7 H7 127.2 . . ?
C6 C7 Fe1 70.4(6) . . ?
C6 C7 H7 124.7 . . ?
C8 C7 Fe1 69.3(6) . . ?
C8 C7 C6 110.5(12) . . ?
C8 C7 H7 124.7 . . ?
Fe1 C8 H8 125.9 . . ?
C7 C8 Fe1 70.2(6) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe1 69.4(6) . . ?
C9 C8 C7 107.8(12) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 125.7 . . ?
C8 C9 Fe1 70.2(6) . . ?
C8 C9 H9 126.3 . . ?
C8 C9 C10 107.4(11) . . ?
C10 C9 Fe1 69.4(6) . . ?
C10 C9 H9 126.3 . . ?
Fe1 C10 H10 126.3 . . ?
C6 C10 Fe1 71.1(6) . . ?
C6 C10 C9 110.0(12) . . ?
C6 C10 H10 125.0 . . ?
C9 C10 Fe1 69.2(6) . . ?
C9 C10 H10 125.0 . . ?
Fe2 C11 Ho1 86.9(3) . . ?
Fe2 C11 Li1 152.8(6) . . ?
C12 C11 Ho1 121.4(6) . . ?
C12 C11 Fe2 67.5(4) . . ?
C12 C11 C15 102.9(7) . . ?
C12 C11 Li1 113.8(6) . . ?
C15 C11 Ho1 114.7(6) . . ?
C15 C11 Fe2 67.4(5) . . ?
C15 C11 Li1 133.7(7) . . ?
Li1 C11 Ho1 69.0(4) . . ?
Fe2 C12 H12 126.0 . . ?
C11 C12 Fe2 72.0(4) . . ?
C11 C12 H12 124.1 . . ?
C13 C12 Fe2 69.5(5) . . ?
C13 C12 C11 111.8(8) . . ?
C13 C12 H12 124.1 . . ?
Fe2 C13 H13 125.7 . . ?
C12 C13 Fe2 69.6(5) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 Fe2 69.7(6) . . ?
C14 C13 C12 107.0(8) . . ?
C14 C13 H13 126.5 . . ?
Fe2 C14 H14 125.8 . . ?
C13 C14 Fe2 69.7(6) . . ?
C13 C14 H14 126.4 . . ?
C13 C14 C15 107.2(8) . . ?
C15 C14 Fe2 69.7(6) . . ?
C15 C14 H14 126.4 . . ?
Fe2 C15 H15 126.1 . . ?
C11 C15 Fe2 71.6(5) . . ?
C11 C15 H15 124.5 . . ?
C14 C15 Fe2 69.4(6) . . ?
C14 C15 C11 111.1(8) . . ?
C14 C15 H15 124.5 . . ?
Fe2 C16 Ho1 87.0(3) . . ?
Fe2 C16 Li2 151.9(6) . . ?
C17 C16 Ho1 113.7(6) . . ?
C17 C16 Fe2 67.8(6) . . ?
C17 C16 Li2 134.0(10) . . ?
C20 C16 Ho1 123.1(7) . . ?
C20 C16 Fe2 67.6(6) . . ?
C20 C16 C17 102.7(9) . . ?
C20 C16 Li2 113.8(9) . . ?
Li2 C16 Ho1 68.5(5) . . ?
Fe2 C17 H17 126.4 . . ?
C16 C17 Fe2 71.0(6) . . ?
C16 C17 H17 124.4 . . ?
C18 C17 Fe2 69.8(7) . . ?
C18 C17 C16 111.2(10) . . ?
C18 C17 H17 124.4 . . ?
Fe2 C18 H18 125.8 . . ?
C17 C18 Fe2 69.6(5) . . ?
C17 C18 H18 126.2 . . ?
C17 C18 C19 107.5(9) . . ?
C19 C18 Fe2 69.9(6) . . ?
C19 C18 H18 126.2 . . ?
Fe2 C19 H19 126.6 . . ?
C18 C19 Fe2 69.3(5) . . ?
C18 C19 H19 126.8 . . ?
C20 C19 Fe2 68.9(5) . . ?
C20 C19 C18 106.5(10) . . ?
C20 C19 H19 126.8 . . ?
Fe2 C20 H20 125.6 . . ?
C16 C20 Fe2 71.6(5) . . ?
C16 C20 H20 123.9 . . ?
C19 C20 Fe2 70.5(6) . . ?
C19 C20 C16 112.2(9) . . ?
C19 C20 H20 123.9 . . ?
Fe3 C21 Ho1 87.9(2) . . ?
Fe3 C21 Li1 154.1(5) . . ?
C22 C21 Ho1 117.4(5) . . ?
C22 C21 Fe3 67.6(4) . . ?
C22 C21 Li1 111.6(6) . . ?
C25 C21 Ho1 120.2(5) . . ?
C25 C21 Fe3 68.0(4) . . ?
C25 C21 C22 102.8(7) . . ?
C25 C21 Li1 133.8(7) . . ?
Li1 C21 Ho1 69.3(4) . . ?
Fe3 C22 H22 126.1 . . ?
C21 C22 Fe3 71.4(4) . . ?
C21 C22 H22 124.2 . . ?
C23 C22 Fe3 69.9(5) . . ?
C23 C22 C21 111.7(8) . . ?
C23 C22 H22 124.2 . . ?
Fe3 C23 H23 126.1 . . ?
C22 C23 Fe3 69.2(5) . . ?
C22 C23 H23 126.5 . . ?
C24 C23 Fe3 69.7(5) . . ?
C24 C23 C22 107.0(8) . . ?
C24 C23 H23 126.5 . . ?
Fe3 C24 H24 126.1 . . ?
C23 C24 Fe3 69.6(5) . . ?
C23 C24 H24 126.6 . . ?
C23 C24 C25 106.8(8) . . ?
C25 C24 Fe3 69.3(5) . . ?
C25 C24 H24 126.6 . . ?
Fe3 C25 H25 126.5 . . ?
C21 C25 Fe3 71.3(4) . . ?
C21 C25 H25 124.2 . . ?
C24 C25 Fe3 69.7(5) . . ?
C24 C25 C21 111.7(8) . . ?
C24 C25 H25 124.2 . . ?
Fe3 C26 Ho1 86.9(3) . . ?
Fe3 C26 Li2 154.2(7) . . ?
C27 C26 Ho1 118.5(6) . . ?
C27 C26 Fe3 67.1(5) . . ?
C27 C26 C30 101.9(9) . . ?
C27 C26 Li2 131.0(8) . . ?
C30 C26 Ho1 118.2(6) . . ?
C30 C26 Fe3 67.3(5) . . ?
C30 C26 Li2 117.0(8) . . ?
Li2 C26 Ho1 68.5(6) . . ?
Fe3 C27 H27 126.0 . . ?
C26 C27 Fe3 72.1(5) . . ?
C26 C27 H27 124.2 . . ?
C28 C27 Fe3 69.4(5) . . ?
C28 C27 C26 111.6(8) . . ?
C28 C27 H27 124.2 . . ?
Fe3 C28 H28 125.5 . . ?
C27 C28 Fe3 70.0(5) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 Fe3 70.0(5) . . ?
C29 C28 C27 107.8(10) . . ?
C29 C28 H28 126.1 . . ?
Fe3 C29 H29 125.5 . . ?
C28 C29 Fe3 69.4(5) . . ?
C28 C29 H29 126.7 . . ?
C28 C29 C30 106.6(10) . . ?
C30 C29 Fe3 69.9(5) . . ?
C30 C29 H29 126.7 . . ?
Fe3 C30 H30 126.4 . . ?
C26 C30 Fe3 71.9(5) . . ?
C26 C30 H30 123.9 . . ?
C29 C30 Fe3 69.5(5) . . ?
C29 C30 C26 112.1(9) . . ?
C29 C30 H30 123.9 . . ?
C1 Li1 Ho1 61.7(4) . . ?
C1 Li1 C11 98.8(6) . . ?
C1 Li1 C21 98.5(6) . . ?
C11 Li1 Ho1 60.7(4) . . ?
C21 Li1 Ho1 60.7(4) . . ?
C21 Li1 C11 98.3(6) . . ?
O1 Li1 Ho1 167.6(10) . . ?
O1 Li1 C1 110.2(8) . . ?
O1 Li1 C11 131.6(10) . . ?
O1 Li1 C21 114.0(10) . . ?
O1A Li1 Ho1 170.7(10) . . ?
O1A Li1 C1 121.4(9) . . ?
O1A Li1 C11 124.7(10) . . ?
O1A Li1 C21 110.1(10) . . ?
C6 Li2 Ho1 60.4(5) . . ?
C6 Li2 C16 96.9(9) . . ?
C6 Li2 C26 101.2(8) . . ?
C16 Li2 Ho1 60.4(5) . . ?
C26 Li2 Ho1 60.7(4) . . ?
C26 Li2 C16 95.2(7) . . ?
O2 Li2 Ho1 164.7(11) . . ?
O2 Li2 C6 104.4(10) . . ?
O2 Li2 C16 126.9(12) . . ?
O2 Li2 C26 126.2(13) . . ?
O2A Li2 Ho1 162.2(14) . . ?
O2A Li2 C6 113.6(14) . . ?
O2A Li2 C16 136.7(14) . . ?
O2A Li2 C26 107.3(13) . . ?
C31 O1 Li1 125.1(14) . . ?
C31 O1 C34 100.6(16) . . ?
C34 O1 Li1 114.0(12) . . ?
O1 C31 H31 108.1 . . ?
O1 C31 C32 107.2(16) . . ?
C32 C31 H31 108.1 . . ?
C35 C31 O1 108.9(18) . . ?
C35 C31 H31 108.1 . . ?
C35 C31 C32 116(2) . . ?
C31 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C33 C32 C31 104.8(14) . . ?
C33 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
C32 C33 C34 104.3(12) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
O1 C34 C33 107.1(14) . . ?
O1 C34 H34A 110.3 . . ?
O1 C34 H34B 110.3 . . ?
C33 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31A O1A Li1 129.8(17) . . ?
C31A O1A C34A 103.8(16) . . ?
C34A O1A Li1 111.3(13) . . ?
O1A C31A H31A 110.0 . . ?
O1A C31A C32A 103(2) . . ?
O1A C31A C35A 107.7(17) . . ?
C32A C31A H31A 110.0 . . ?
C32A C31A C35A 116(2) . . ?
C35A C31A H31A 110.0 . . ?
C31A C32A H32C 108.9 . . ?
C31A C32A H32D 109.0 . . ?
H32C C32A H32D 107.8 . . ?
C33A C32A C31A 113(2) . . ?
C33A C32A H32C 108.9 . . ?
C33A C32A H32D 109.0 . . ?
C32A C33A H33C 111.6 . . ?
C32A C33A H33D 111.6 . . ?
C32A C33A C34A 101(2) . . ?
H33C C33A H33D 109.4 . . ?
C34A C33A H33C 111.6 . . ?
C34A C33A H33D 111.6 . . ?
O1A C34A C33A 98.6(19) . . ?
O1A C34A H34C 112.0 . . ?
O1A C34A H34D 112.0 . . ?
C33A C34A H34C 112.0 . . ?
C33A C34A H34D 112.0 . . ?
H34C C34A H34D 109.7 . . ?
C31A C35A H35D 109.5 . . ?
C31A C35A H35E 109.5 . . ?
C31A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C36 O2 Li2 129.9(14) . . ?
C36 O2 C39 104.9(13) . . ?
C39 O2 Li2 115.8(12) . . ?
O2 C36 H36 101.5 . . ?
O2 C36 C37 111.2(13) . . ?
O2 C36 C40 122.9(15) . . ?
C37 C36 H36 101.5 . . ?
C40 C36 H36 101.5 . . ?
C40 C36 C37 114.3(18) . . ?
C36 C37 H37A 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
C38 C37 C36 102.9(11) . . ?
C38 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C37 C38 H38A 112.1 . . ?
C37 C38 H38B 112.1 . . ?
C37 C38 C39 98.5(13) . . ?
H38A C38 H38B 109.7 . . ?
C39 C38 H38A 112.1 . . ?
C39 C38 H38B 112.1 . . ?
O2 C39 C38 106.9(14) . . ?
O2 C39 H39A 110.3 . . ?
O2 C39 H39B 110.3 . . ?
C38 C39 H39A 110.3 . . ?
C38 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36A O2A Li2 120(2) . . ?
C36A O2A C39A 102(2) . . ?
C39A O2A Li2 110(2) . . ?
O2A C36A H36A 107.7 . . ?
O2A C36A C37A 110.4(18) . . ?
O2A C36A C40A 114(3) . . ?
C37A C36A H36A 107.7 . . ?
C40A C36A H36A 107.7 . . ?
C40A C36A C37A 110(3) . . ?
C36A C37A H37C 111.3 . . ?
C36A C37A H37D 111.3 . . ?
H37C C37A H37D 109.2 . . ?
C38A C37A C36A 102.6(13) . . ?
C38A C37A H37C 111.3 . . ?
C38A C37A H37D 111.2 . . ?
C37A C38A H38C 111.9 . . ?
C37A C38A H38D 111.9 . . ?
C37A C38A C39A 99.4(15) . . ?
H38C C38A H38D 109.6 . . ?
C39A C38A H38C 111.9 . . ?
C39A C38A H38D 111.9 . . ?
O2A C39A C38A 103.2(19) . . ?
O2A C39A H39C 111.1 . . ?
O2A C39A H39D 111.1 . . ?
C38A C39A H39C 111.1 . . ?
C38A C39A H39D 111.1 . . ?
H39C C39A H39D 109.1 . . ?
C36A C40A H40D 109.5 . . ?
C36A C40A H40E 109.5 . . ?
C36A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C1C O1C Li1C 118.3(10) . . ?
C4C O1C C1C 112.5(11) . . ?
C4C O1C Li1C 127.4(11) . . ?
O1C C1C H1C 102.7 . . ?
O1C C1C C2C 103.9(13) . . ?
C2C C1C H1C 102.7 . . ?
C5C C1C O1C 124.6(15) . . ?
C5C C1C H1C 102.7 . . ?
C5C C1C C2C 117.1(15) . . ?
C1C C2C H2CA 110.6 . . ?
C1C C2C H2CB 110.4 . . ?
C1C C2C C3C 105.9(13) . . ?
H2CA C2C H2CB 108.7 . . ?
C3C C2C H2CA 110.5 . . ?
C3C C2C H2CB 110.6 . . ?
C2C C3C H3CA 111.9 . . ?
C2C C3C H3CB 111.9 . . ?
C2C C3C C4C 99.3(15) . . ?
H3CA C3C H3CB 109.6 . . ?
C4C C3C H3CA 112.0 . . ?
C4C C3C H3CB 111.9 . . ?
O1C C4C C3C 104.6(14) . . ?
O1C C4C H4CA 110.9 . . ?
O1C C4C H4CB 110.8 . . ?
C3C C4C H4CA 110.9 . . ?
C3C C4C H4CB 110.8 . . ?
H4CA C4C H4CB 108.9 . . ?
C1C C5C H5CA 109.6 . . ?
C1C C5C H5CB 109.3 . . ?
C1C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C1D O1D C4D 84(2) . . ?
C1D O1D Li1C 149(2) . . ?
C4D O1D Li1C 124.7(14) . . ?
O1D C1D H1D 89.6 . . ?
C2D C1D O1D 120(3) . . ?
C2D C1D H1D 89.6 . . ?
C5D C1D O1D 114(4) . . ?
C5D C1D H1D 89.6 . . ?
C5D C1D C2D 126(4) . . ?
C1D C2D H2DA 111.1 . . ?
C1D C2D H2DB 110.2 . . ?
C1D C2D C3D 105(3) . . ?
H2DA C2D H2DB 108.8 . . ?
C3D C2D H2DA 110.6 . . ?
C3D C2D H2DB 110.7 . . ?
C2D C3D H3DA 112.5 . . ?
C2D C3D H3DB 112.5 . . ?
H3DA C3D H3DB 110.0 . . ?
C4D C3D C2D 96(4) . . ?
C4D C3D H3DA 112.5 . . ?
C4D C3D H3DB 112.5 . . ?
O1D C4D H4DA 107.5 . . ?
O1D C4D H4DB 107.6 . . ?
C3D C4D O1D 119(4) . . ?
C3D C4D H4DA 107.5 . . ?
C3D C4D H4DB 107.5 . . ?
H4DA C4D H4DB 107.0 . . ?
C1D C5D H5DA 109.5 . . ?
C1D C5D H5DB 109.9 . . ?
C1D C5D H5DC 109.0 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C11C O3C Li1C 114.6(10) . . ?
C14C O3C C11C 109.0(10) . . ?
C14C O3C Li1C 134.3(11) . . ?
O3C C11C H11A 110.5 . . ?
O3C C11C H11B 110.5 . . ?
H11A C11C H11B 108.7 . . ?
C12C C11C O3C 105.9(13) . . ?
C12C C11C H11A 110.6 . . ?
C12C C11C H11B 110.5 . . ?
C11C C12C H12A 111.2 . . ?
C11C C12C H12B 111.2 . . ?
C11C C12C C13C 103.0(14) . . ?
H12A C12C H12B 109.1 . . ?
C13C C12C H12A 111.2 . . ?
C13C C12C H12B 111.2 . . ?
C12C C13C H13A 111.9 . . ?
C12C C13C H13B 111.9 . . ?
C12C C13C C14C 99.6(12) . . ?
H13A C13C H13B 109.6 . . ?
C14C C13C H13A 111.9 . . ?
C14C C13C H13B 111.8 . . ?
O3C C14C C13C 102.9(11) . . ?
O3C C14C H14C 110.8 . . ?
O3C C14C C15C 120.6(13) . . ?
C13C C14C H14C 110.8 . . ?
C15C C14C C13C 100.0(11) . . ?
C15C C14C H14C 110.8 . . ?
C14C C15C H15A 109.5 . . ?
C14C C15C H15B 109.5 . . ?
C14C C15C H15C 109.5 . . ?
H15A C15C H15B 109.5 . . ?
H15A C15C H15C 109.5 . . ?
H15B C15C H15C 109.5 . . ?
C16C O4C Li1C 126.5(11) . . ?
C19C O4C C16C 106.5(10) . . ?
C19C O4C Li1C 124.9(11) . . ?
O4C C16C H16C 101.6 . . ?
O4C C16C C17C 102.7(11) . . ?
O4C C16C C20C 118.7(12) . . ?
C17C C16C H16C 101.6 . . ?
C20C C16C H16C 101.6 . . ?
C20C C16C C17C 126.4(14) . . ?
C16C C17C H17A 110.8 . . ?
C16C C17C H17B 110.8 . . ?
H17A C17C H17B 108.8 . . ?
C18C C17C C16C 104.9(12) . . ?
C18C C17C H17A 110.8 . . ?
C18C C17C H17B 110.8 . . ?
C17C C18C H18A 111.3 . . ?
C17C C18C H18B 111.3 . . ?
C17C C18C C19C 102.2(14) . . ?
H18A C18C H18B 109.2 . . ?
C19C C18C H18A 111.3 . . ?
C19C C18C H18B 111.3 . . ?
O4C C19C C18C 111.6(13) . . ?
O4C C19C H19A 109.3 . . ?
O4C C19C H19B 109.3 . . ?
C18C C19C H19A 109.3 . . ?
C18C C19C H19B 109.3 . . ?
H19A C19C H19B 108.0 . . ?
C16C C20C H20A 109.5 . . ?
C16C C20C H20B 109.5 . . ?
C16C C20C H20C 109.5 . . ?
H20A C20C H20B 109.5 . . ?
H20A C20C H20C 109.5 . . ?
H20B C20C H20C 109.5 . . ?
O3C Li1C O1C 104.7(10) . . ?
O3C Li1C O1D 104.7(10) . . ?
O3C Li1C O4C 111.5(12) . . ?
O3C Li1C O2C 116.6(12) . . ?
O4C Li1C O1C 109.9(11) . . ?
O4C Li1C O1D 109.9(11) . . ?
O2C Li1C O1C 111.1(12) . . ?
O2C Li1C O1D 111.1(12) . . ?
O2C Li1C O4C 103.1(10) . . ?
C6C O2C Li1C 136.0(9) . . ?
C9C O2C Li1C 115.8(10) . . ?
C9C O2C C6C 108.2(9) . . ?
H10A C10C H10B 109.5 . . ?
H10A C10C H10C 109.5 . . ?
H10B C10C H10C 109.5 . . ?
C6C C10C H10A 109.5 . . ?
C6C C10C H10B 109.5 . . ?
C6C C10C H10C 109.5 . . ?
O2C C6C C10C 109.8(10) . . ?
O2C C6C H6C 108.3 . . ?
O2C C6C C7C 106.0(10) . . ?
C10C C6C H6C 108.3 . . ?
C7C C6C C10C 115.8(11) . . ?
C7C C6C H6C 108.3 . . ?
C6C C7C H7CA 110.9 . . ?
C6C C7C H7CB 110.9 . . ?
H7CA C7C H7CB 108.9 . . ?
C8C C7C C6C 104.4(11) . . ?
C8C C7C H7CA 110.9 . . ?
C8C C7C H7CB 110.9 . . ?
C7C C8C H8CA 111.0 . . ?
C7C C8C H8CB 111.0 . . ?
C7C C8C C9C 103.7(15) . . ?
H8CA C8C H8CB 109.0 . . ?
C9C C8C H8CA 111.0 . . ?
C9C C8C H8CB 111.0 . . ?
O2C C9C C8C 102.6(12) . . ?
O2C C9C H9CA 111.2 . . ?
O2C C9C H9CB 111.3 . . ?
C8C C9C H9CA 111.3 . . ?
C8C C9C H9CB 111.2 . . ?
H9CA C9C H9CB 109.2 . . ?

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 72.9(5) . . . . ?
Ho1 C1 C2 C3 130.7(7) . . . . ?
Ho1 C1 C5 Fe1 -74.4(5) . . . . ?
Ho1 C1 C5 C4 -132.6(7) . . . . ?
Ho1 C6 C7 Fe1 -77.7(5) . . . . ?
Ho1 C6 C7 C8 -135.4(7) . . . . ?
Ho1 C6 C10 Fe1 72.7(7) . . . . ?
Ho1 C6 C10 C9 131.1(8) . . . . ?
Ho1 C11 C12 Fe2 71.3(5) . . . . ?
Ho1 C11 C12 C13 129.5(7) . . . . ?
Ho1 C11 C15 Fe2 -75.2(4) . . . . ?
Ho1 C11 C15 C14 -133.6(7) . . . . ?
Ho1 C16 C17 Fe2 -76.1(5) . . . . ?
Ho1 C16 C17 C18 -134.5(8) . . . . ?
Ho1 C16 C20 Fe2 70.4(6) . . . . ?
Ho1 C16 C20 C19 129.3(8) . . . . ?
Ho1 C21 C22 Fe3 75.0(4) . . . . ?
Ho1 C21 C22 C23 133.4(6) . . . . ?
Ho1 C21 C25 Fe3 -73.6(4) . . . . ?
Ho1 C21 C25 C24 -131.7(6) . . . . ?
Ho1 C26 C27 Fe3 -72.8(5) . . . . ?
Ho1 C26 C27 C28 -131.0(7) . . . . ?
Ho1 C26 C30 Fe3 73.0(5) . . . . ?
Ho1 C26 C30 C29 130.9(7) . . . . ?
Fe1 C1 C2 C3 57.8(6) . . . . ?
Fe1 C1 C5 C4 -58.2(7) . . . . ?
Fe1 C2 C3 C4 59.6(7) . . . . ?
Fe1 C3 C4 C5 59.5(7) . . . . ?
Fe1 C4 C5 C1 59.5(6) . . . . ?
Fe1 C6 C7 C8 -57.7(7) . . . . ?
Fe1 C6 C10 C9 58.4(7) . . . . ?
Fe1 C7 C8 C9 -59.4(8) . . . . ?
Fe1 C8 C9 C10 -59.7(7) . . . . ?
Fe1 C9 C10 C6 -59.5(7) . . . . ?
Fe2 C11 C12 C13 58.2(7) . . . . ?
Fe2 C11 C15 C14 -58.3(7) . . . . ?
Fe2 C12 C13 C14 60.0(7) . . . . ?
Fe2 C13 C14 C15 59.8(7) . . . . ?
Fe2 C14 C15 C11 59.7(7) . . . . ?
Fe2 C16 C17 C18 -58.4(8) . . . . ?
Fe2 C16 C20 C19 58.9(8) . . . . ?
Fe2 C17 C18 C19 -59.9(8) . . . . ?
Fe2 C18 C19 C20 -59.1(8) . . . . ?
Fe2 C19 C20 C16 -59.6(8) . . . . ?
Fe3 C21 C22 C23 58.4(6) . . . . ?
Fe3 C21 C25 C24 -58.1(6) . . . . ?
Fe3 C22 C23 C24 59.7(6) . . . . ?
Fe3 C23 C24 C25 59.6(6) . . . . ?
Fe3 C24 C25 C21 59.0(6) . . . . ?
Fe3 C26 C27 C28 -58.2(6) . . . . ?
Fe3 C26 C30 C29 57.9(6) . . . . ?
Fe3 C27 C28 C29 -60.0(6) . . . . ?
Fe3 C28 C29 C30 -60.4(6) . . . . ?
Fe3 C29 C30 C26 -59.3(6) . . . . ?
C1 C2 C3 Fe1 -58.9(6) . . . . ?
C1 C2 C3 C4 0.7(11) . . . . ?
C2 C1 C5 Fe1 59.2(5) . . . . ?
C2 C1 C5 C4 1.0(10) . . . . ?
C2 C3 C4 Fe1 -59.6(6) . . . . ?
C2 C3 C4 C5 0.0(11) . . . . ?
C3 C4 C5 Fe1 -60.1(7) . . . . ?
C3 C4 C5 C1 -0.6(11) . . . . ?
C5 C1 C2 Fe1 -58.8(5) . . . . ?
C5 C1 C2 C3 -1.0(9) . . . . ?
C6 C7 C8 Fe1 58.4(7) . . . . ?
C6 C7 C8 C9 -1.0(12) . . . . ?
C7 C6 C10 Fe1 -59.6(6) . . . . ?
C7 C6 C10 C9 -1.2(11) . . . . ?
C7 C8 C9 Fe1 59.9(7) . . . . ?
C7 C8 C9 C10 0.2(12) . . . . ?
C8 C9 C10 Fe1 60.2(8) . . . . ?
C8 C9 C10 C6 0.7(12) . . . . ?
C10 C6 C7 Fe1 59.1(6) . . . . ?
C10 C6 C7 C8 1.3(11) . . . . ?
C11 C12 C13 Fe2 -59.7(6) . . . . ?
C11 C12 C13 C14 0.3(12) . . . . ?
C12 C11 C15 Fe2 58.6(6) . . . . ?
C12 C11 C15 C14 0.3(10) . . . . ?
C12 C13 C14 Fe2 -59.9(7) . . . . ?
C12 C13 C14 C15 -0.1(12) . . . . ?
C13 C14 C15 Fe2 -59.8(7) . . . . ?
C13 C14 C15 C11 -0.2(12) . . . . ?
C15 C11 C12 Fe2 -58.6(6) . . . . ?
C15 C11 C12 C13 -0.4(10) . . . . ?
C16 C17 C18 Fe2 59.1(7) . . . . ?
C16 C17 C18 C19 -0.9(12) . . . . ?
C17 C16 C20 Fe2 -59.2(6) . . . . ?
C17 C16 C20 C19 -0.3(12) . . . . ?
C17 C18 C19 Fe2 59.7(7) . . . . ?
C17 C18 C19 C20 0.7(13) . . . . ?
C18 C19 C20 Fe2 59.3(8) . . . . ?
C18 C19 C20 C16 -0.2(13) . . . . ?
C20 C16 C17 Fe2 59.1(7) . . . . ?
C20 C16 C17 C18 0.7(11) . . . . ?
C21 C22 C23 Fe3 -59.3(6) . . . . ?
C21 C22 C23 C24 0.5(9) . . . . ?
C22 C21 C25 Fe3 59.1(5) . . . . ?
C22 C21 C25 C24 1.0(9) . . . . ?
C22 C23 C24 Fe3 -59.4(6) . . . . ?
C22 C23 C24 C25 0.1(9) . . . . ?
C23 C24 C25 Fe3 -59.8(6) . . . . ?
C23 C24 C25 C21 -0.7(9) . . . . ?
C25 C21 C22 Fe3 -59.3(5) . . . . ?
C25 C21 C22 C23 -0.9(9) . . . . ?
C26 C27 C28 Fe3 59.8(6) . . . . ?
C26 C27 C28 C29 -0.2(10) . . . . ?
C27 C26 C30 Fe3 -58.8(5) . . . . ?
C27 C26 C30 C29 -0.9(9) . . . . ?
C27 C28 C29 Fe3 60.0(6) . . . . ?
C27 C28 C29 C30 -0.3(10) . . . . ?
C28 C29 C30 Fe3 60.0(6) . . . . ?
C28 C29 C30 C26 0.8(10) . . . . ?
C30 C26 C27 Fe3 58.9(5) . . . . ?
C30 C26 C27 C28 0.6(9) . . . . ?
Li1 C1 C2 Fe1 149.8(5) . . . . ?
Li1 C1 C2 C3 -152.4(7) . . . . ?
Li1 C1 C5 Fe1 -162.0(10) . . . . ?
Li1 C1 C5 C4 139.8(10) . . . . ?
Li1 C11 C12 Fe2 150.4(6) . . . . ?
Li1 C11 C12 C13 -151.4(8) . . . . ?
Li1 C11 C15 Fe2 -159.2(9) . . . . ?
Li1 C11 C15 C14 142.5(9) . . . . ?
Li1 C21 C22 Fe3 152.0(5) . . . . ?
Li1 C21 C22 C23 -149.5(7) . . . . ?
Li1 C21 C25 Fe3 -163.1(8) . . . . ?
Li1 C21 C25 C24 138.8(8) . . . . ?
Li1 O1 C31 C32 -91(2) . . . . ?
Li1 O1 C31 C35 36(3) . . . . ?
Li1 O1 C34 C33 98.2(18) . . . . ?
Li1 O1A C31A C32A 91(3) . . . . ?
Li1 O1A C31A C35A -32(3) . . . . ?
Li1 O1A C34A C33A -98.9(18) . . . . ?
Li2 C6 C7 Fe1 -161.6(10) . . . . ?
Li2 C6 C7 C8 140.7(10) . . . . ?
Li2 C6 C10 Fe1 152.1(8) . . . . ?
Li2 C6 C10 C9 -149.5(9) . . . . ?
Li2 C16 C17 Fe2 -158.5(10) . . . . ?
Li2 C16 C17 C18 143.1(10) . . . . ?
Li2 C16 C20 Fe2 149.5(7) . . . . ?
Li2 C16 C20 C19 -151.6(9) . . . . ?
Li2 C26 C27 Fe3 -158.1(9) . . . . ?
Li2 C26 C27 C28 143.6(10) . . . . ?
Li2 C26 C30 Fe3 151.9(8) . . . . ?
Li2 C26 C30 C29 -150.2(9) . . . . ?
Li2 O2 C36 C37 -135(2) . . . . ?
Li2 O2 C36 C40 6(3) . . . . ?
Li2 O2 C39 C38 118.6(16) . . . . ?
Li2 O2A C36A C37A 94(3) . . . . ?
Li2 O2A C36A C40A -142(3) . . . . ?
Li2 O2A C39A C38A -84(3) . . . . ?
O1 C31 C32 C33 -25(3) . . . . ?
C31 O1 C34 C33 -38(2) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C32 C33 C34 O1 23(2) . . . . ?
C34 O1 C31 C32 39(2) . . . . ?
C34 O1 C31 C35 165.3(18) . . . . ?
C35 C31 C32 C33 -147(2) . . . . ?
O1A C31A C32A C33A 22(3) . . . . ?
C31A O1A C34A C33A 45(2) . . . . ?
C31A C32A C33A C34A 5(3) . . . . ?
C32A C33A C34A O1A -30(2) . . . . ?
C34A O1A C31A C32A -43(2) . . . . ?
C34A O1A C31A C35A -165.7(18) . . . . ?
C35A C31A C32A C33A 140(2) . . . . ?
O2 C36 C37 C38 16(3) . . . . ?
C36 O2 C39 C38 -31(2) . . . . ?
C36 C37 C38 C39 -32(2) . . . . ?
C37 C38 C39 O2 40(2) . . . . ?
C39 O2 C36 C37 9(3) . . . . ?
C39 O2 C36 C40 150(2) . . . . ?
C40 C36 C37 C38 -128(2) . . . . ?
O2A C36A C37A C38A 0(4) . . . . ?
C36A O2A C39A C38A 45(3) . . . . ?
C36A C37A C38A C39A 26(3) . . . . ?
C37A C38A C39A O2A -45(3) . . . . ?
C39A O2A C36A C37A -28(3) . . . . ?
C39A O2A C36A C40A 95(3) . . . . ?
C40A C36A C37A C38A -126(4) . . . . ?
O1C C1C C2C C3C -15(2) . . . . ?
C1C O1C C4C C3C 30(2) . . . . ?
C1C C2C C3C C4C 31(2) . . . . ?
C2C C3C C4C O1C -36.7(19) . . . . ?
C4C O1C C1C C2C -10(2) . . . . ?
C4C O1C C1C C5C 128.0(19) . . . . ?
C5C C1C C2C C3C -157.0(17) . . . . ?
O1D C1D C2D C3D 1(5) . . . . ?
C1D O1D C4D C3D 39(4) . . . . ?
C1D C2D C3D C4D 23(4) . . . . ?
C2D C3D C4D O1D -40(4) . . . . ?
C4D O1D C1D C2D -18(4) . . . . ?
C4D O1D C1D C5D 163(4) . . . . ?
C5D C1D C2D C3D 180(5) . . . . ?
O3C C11C C12C C13C 40.1(16) . . . . ?
C11C O3C C14C C13C -8.6(14) . . . . ?
C11C O3C C14C C15C -118.5(15) . . . . ?
C11C O3C Li1C O1C 59.0(14) . . . . ?
C11C O3C Li1C O1D 59.0(14) . . . . ?
C11C O3C Li1C O4C -59.8(14) . . . . ?
C11C O3C Li1C O2C -177.8(11) . . . . ?
C11C C12C C13C C14C -43.4(15) . . . . ?
C12C C13C C14C O3C 31.4(14) . . . . ?
C12C C13C C14C C15C 156.1(13) . . . . ?
C14C O3C C11C C12C -19.1(17) . . . . ?
C14C O3C Li1C O1C -102.1(15) . . . . ?
C14C O3C Li1C O1D -102.1(15) . . . . ?
C14C O3C Li1C O4C 139.1(13) . . . . ?
C14C O3C Li1C O2C 21(2) . . . . ?
O4C C16C C17C C18C 19.2(19) . . . . ?
C16C O4C C19C C18C -23(2) . . . . ?
C16C C17C C18C C19C -31.6(19) . . . . ?
C17C C18C C19C O4C 36(2) . . . . ?
C19C O4C C16C C17C 2.1(17) . . . . ?
C19C O4C C16C C20C -142.8(16) . . . . ?
C20C C16C C17C C18C 160.4(17) . . . . ?
Li1C O1C C1C C2C -176.1(13) . . . . ?
Li1C O1C C1C C5C -38(2) . . . . ?
Li1C O1C C4C C3C -165.2(14) . . . . ?
Li1C O1D C1D C2D -179(3) . . . . ?
Li1C O1D C1D C5D 2(7) . . . . ?
Li1C O1D C4D C3D -153(3) . . . . ?
Li1C O3C C11C C12C 175.1(13) . . . . ?
Li1C O3C C14C C13C 153.3(12) . . . . ?
Li1C O3C C14C C15C 43(2) . . . . ?
Li1C O4C C16C C17C -161.7(13) . . . . ?
Li1C O4C C16C C20C 53(2) . . . . ?
Li1C O4C C19C C18C 140.8(14) . . . . ?
Li1C O2C C6C C10C 58.2(18) . . . . ?
Li1C O2C C6C C7C -176.0(13) . . . . ?
Li1C O2C C9C C8C 154.7(13) . . . . ?
O2C C6C C7C C8C 21.2(19) . . . . ?
C10C C6C C7C C8C 143.2(16) . . . . ?
C6C O2C C9C C8C -24.8(17) . . . . ?
C6C C7C C8C C9C -36(2) . . . . ?
C7C C8C C9C O2C 38.2(19) . . . . ?
C9C O2C C6C C10C -122.3(13) . . . . ?
C9C O2C C6C C7C 3.5(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT080_tl080               
;
PROBLEM: Maximum Shift/Error ............................ 0.29 Why ?
RESPONSE: The reaction was carried out with THF and methyl-THF.
Both these solvents were possibly present and disorded. Our
efforts were restricted assuming disordered methyl-THF. Any
refinements models with both the components were rendered 
unstable. These resulted in refinements not fully 
converging with some minor shifts of the disordered atoms.
;
# start Validation Reply Form
_vrf_SHFSU01_tl080               
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The reaction was carried out with THF and methyl-THF.
Both these solvents were possibly present and disorded. Our
efforts were restricted assuming disordered methyl-THF. Any
refinements models with both the components were rendered 
unstable. These resulted in refinements not fully 
converging with some minor shifts of the disordered atoms.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mntpl058
_database_code_depnum_ccdc_archive 'CCDC 1986548'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;TAMU
United States of America
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1(C40 H34 Fe3 Ho Li2 N2), C20 H20 Li N4, 0.88(C5 H5 N)'
_chemical_formula_sum            'C64.38 H58.38 Fe3 Ho Li3 N6.88'
_chemical_formula_weight         1281.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   21.2060(9)
_cell_length_b                   22.6446(10)
_cell_length_c                   23.1321(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11108.1(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      24.758
_cell_measurement_theta_min      2.197
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  0.3334
_exptl_absorpt_correction_T_min  0.2269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0908 before and 0.0601 after correction. The Ratio of minimum to maximum transmission is 0.6806. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5174
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            67434
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.303
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13766
_reflns_number_total             19541
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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)'
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Flack x determined using 4904 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1371
_refine_ls_number_reflns         19541
_refine_ls_number_restraints     876
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.001
_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)+(0.0246P)²+38.0492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N3, N3A}
{C73, C73A}
3. Uiso/Uaniso restraints and constraints
N5 \\sim N6 \\sim N7 \\sim N8 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85
\\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93
\\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100 \\sim
Li5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N3 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim N3A \\sim C71A \\sim
C72A \\sim C73A \\sim C74A \\sim C75A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C122 \\sim C121 \\sim N13 \\sim C123 \\sim C125 \\sim C124 \\sim N12 \\sim C120
\\sim C119 \\sim C118 \\sim C117 \\sim C116 \\sim Li6: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C127 \\sim C126 \\sim N14 \\sim C128 \\sim C129 \\sim C130: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C22 \\sim C21 \\sim C25 \\sim Li1: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N3) = Uanis(N3A)
Uanis(C73) = Uanis(C73A)
Uanis(Li3) = Uanis(Ho2)
Uanis(Ho1) = Uanis(Li1)
4. Rigid body (RIGU) restrains
 N5, N6, N7, N8, C81, C82, C83, C84, C85, C86, C87, C88, C89, C90, C91, C92,
 C93, C94, C95, C96, C97, C98, C99, C100, Li5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, C71, C72, C73, C74, C75, N3A, C71A, C72A, C73A, C74A, C75A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C122, C121, N13, C123, C125, C124, N12, C120, C119, C118, C117, C116, Li6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C127, C126, N14, C128, C129, C130
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C21, Li1, C22, C25
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Same fragment restrains
{N3, C71, C72, C73, C74, C75, N3A, C71A, C72A, C73A, C74A, C75A} sigma for 1-2:
0.005, 1-3: 0.04
as
{N3A, C71A, C72A, C73A, C74A, C75A, N4, C80, C79, C78, C77, C76}
6. Others
 Sof(N3A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=
 Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(H75A)=1-FVAR(1)
 Sof(N3)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72)=Sof(C73)=Sof(H73)=Sof(C74)=
 Sof(H74)=Sof(C75)=Sof(H75)=FVAR(1)
 Fixed Sof: C121(0.75) H121(0.75) C122(0.75) H122(0.75) C123(0.75) H123(0.75)
 C124(0.75) H124(0.75) C125(0.75) H125(0.75) N13(0.75)
7.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C34(H34), C33(H33), C32(H32), C31(H31), C1(H1), 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), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47),
  C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55),
 C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
  C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73),
 C74(H74), C75(H75), C71A(H71A), C72A(H72A), C73A(H73A), C74A(H74A), C75A(H75A),
  C80(H80), C79(H79), C78(H78), C77(H77), C76(H76), C81(H81), C82(H82),
 C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90),
  C91(H91), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97),
 C98(H98), C99(H99), C100(H100), C120(H120), C119(H119), C118(H118), C117(H117),
  C116(H116), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105),
 C106(H106), C107(H107), C108(H108), C109(H109), C110(H110), C111(H111),
 C112(H112), C113(H113), C114(H114), C115(H115), C121(H121), C122(H122),
 C123(H123), C124(H124), C125(H125), C127(H127), C126(H126), C128(H128),
 C129(H129), C130(H130)
7.b Fitted hexagon refined as free rotating group:
 N1(C35,C34,C33,C32,C31), N3(C71,C72,C73,C74,C75), N4(C80,C79,C78,C77,C76),
 N12(C120,C119,C118,C117,C116), C121(C122,C123,C124,C125,N13), C127(C126,N14,
 C128,C129,C130)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.81578(2) 0.36080(2) 0.49976(3) 0.02303(13) Uani 1 1 d . . . . .
Fe1 Fe 0.72902(7) 0.47554(6) 0.49876(10) 0.0242(3) Uani 1 1 d . . . . .
Fe2 Fe 0.96723(7) 0.37007(6) 0.50158(10) 0.0269(4) Uani 1 1 d . . . . .
Fe3 Fe 0.75005(7) 0.23422(7) 0.49605(10) 0.0284(4) Uani 1 1 d . . . . .
N1 N 0.8320(4) 0.3720(4) 0.2969(2) 0.025(3) Uani 1 1 d . . . . .
C35 C 0.7812(3) 0.3808(4) 0.2599(3) 0.028(3) Uani 1 1 d G . . . .
H35 H 0.739508 0.382013 0.274873 0.034 Uiso 1 1 calc R . . . .
C34 C 0.7914(4) 0.3877(4) 0.2009(3) 0.033(4) Uani 1 1 d G . . . .
H34 H 0.756730 0.393703 0.175612 0.039 Uiso 1 1 calc R . . . .
C33 C 0.8524(5) 0.3859(4) 0.1790(3) 0.038(4) Uani 1 1 d G . . . .
H33 H 0.859415 0.390681 0.138698 0.046 Uiso 1 1 calc R . . . .
C32 C 0.9032(3) 0.3772(4) 0.2160(4) 0.039(4) Uani 1 1 d G . . . .
H32 H 0.944880 0.375970 0.201044 0.047 Uiso 1 1 calc R . . . .
C31 C 0.8930(3) 0.3703(4) 0.2750(3) 0.036(4) Uani 1 1 d G . . . .
H31 H 0.927659 0.364280 0.300305 0.043 Uiso 1 1 calc R . . . .
N2 N 0.8270(6) 0.3578(5) 0.7034(4) 0.033(3) Uani 1 1 d . . . . .
C1 C 0.7729(6) 0.4847(6) 0.4207(5) 0.025(3) Uani 1 1 d . . . . .
H1 H 0.814575 0.498525 0.414293 0.030 Uiso 1 1 calc R . . . .
C2 C 0.7566(7) 0.4235(6) 0.4284(5) 0.025(4) Uani 1 1 d . . . . .
C3 C 0.6871(6) 0.4263(6) 0.4357(5) 0.025(3) Uani 1 1 d . . . . .
H3 H 0.660593 0.392972 0.441547 0.030 Uiso 1 1 calc R . . . .
C4 C 0.6654(8) 0.4858(7) 0.4327(6) 0.038(4) Uani 1 1 d . . . . .
H4 H 0.622929 0.498661 0.435968 0.045 Uiso 1 1 calc R . . . .
C5 C 0.7185(7) 0.5222(6) 0.4240(6) 0.030(4) Uani 1 1 d . . . . .
H5 H 0.718270 0.564038 0.420880 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7737(8) 0.4368(6) 0.5700(6) 0.029(4) Uani 1 1 d . . . . .
C7 C 0.7083(7) 0.4416(7) 0.5781(6) 0.036(4) Uani 1 1 d . . . . .
H7 H 0.681310 0.408902 0.585479 0.044 Uiso 1 1 calc R . . . .
C8 C 0.6868(9) 0.5014(7) 0.5738(6) 0.038(4) Uani 1 1 d . . . . .
H8 H 0.644598 0.514836 0.577491 0.046 Uiso 1 1 calc R . . . .
C9 C 0.7405(8) 0.5365(7) 0.5632(6) 0.043(4) Uani 1 1 d . . . . .
H9 H 0.741606 0.578180 0.558702 0.052 Uiso 1 1 calc R . . . .
C10 C 0.7930(8) 0.4969(6) 0.5604(6) 0.035(4) Uani 1 1 d . . . . .
H10 H 0.835183 0.508827 0.553204 0.042 Uiso 1 1 calc R . . . .
C11 C 0.9059(6) 0.3852(5) 0.4329(5) 0.017(3) Uani 1 1 d . . . . .
C12 C 0.9413(6) 0.4368(6) 0.4467(5) 0.027(3) Uani 1 1 d . . . . .
H12 H 0.922921 0.473718 0.456643 0.032 Uiso 1 1 calc R . . . .
C13 C 1.0073(6) 0.4265(6) 0.4437(5) 0.034(3) Uani 1 1 d . . . . .
H13 H 1.039883 0.453916 0.452212 0.041 Uiso 1 1 calc R . . . .
C14 C 1.0150(8) 0.3668(7) 0.4252(6) 0.036(4) Uani 1 1 d . . . . .
H14 H 1.053738 0.347005 0.418405 0.043 Uiso 1 1 calc R . . . .
C15 C 0.9531(7) 0.3425(6) 0.4190(5) 0.032(3) Uani 1 1 d . . . . .
H15 H 0.944501 0.303131 0.407202 0.038 Uiso 1 1 calc R . . . .
C16 C 0.9058(6) 0.3491(6) 0.5693(5) 0.031(3) Uani 1 1 d . . . . .
C17 C 0.9469(7) 0.3976(6) 0.5840(5) 0.033(3) Uani 1 1 d . . . . .
H17 H 0.932313 0.435470 0.595652 0.040 Uiso 1 1 calc R . . . .
C18 C 1.0116(9) 0.3824(7) 0.5789(6) 0.038(4) Uani 1 1 d . . . . .
H18 H 1.046493 0.407928 0.585504 0.046 Uiso 1 1 calc R . . . .
C19 C 1.0148(7) 0.3221(7) 0.5623(6) 0.043(4) Uani 1 1 d . . . . .
H19 H 1.051890 0.299552 0.555767 0.052 Uiso 1 1 calc R . . . .
C20 C 0.9511(6) 0.3020(7) 0.5574(6) 0.034(3) Uani 1 1 d . . . . .
H20 H 0.939645 0.262766 0.547461 0.041 Uiso 1 1 calc R . . . .
C21 C 0.7919(7) 0.2802(6) 0.4275(5) 0.027(2) Uani 1 1 d . U . . .
C22 C 0.8200(7) 0.2232(6) 0.4366(5) 0.029(3) Uani 1 1 d . U . . .
H22 H 0.863421 0.217080 0.444733 0.034 Uiso 1 1 calc R . . . .
C23 C 0.7751(7) 0.1776(7) 0.4318(6) 0.035(4) Uani 1 1 d . . . . .
H23 H 0.783189 0.136585 0.436389 0.042 Uiso 1 1 calc R . . . .
C24 C 0.7163(7) 0.2033(7) 0.4190(6) 0.037(4) Uani 1 1 d . . . . .
H24 H 0.677381 0.183354 0.413450 0.044 Uiso 1 1 calc R . . . .
C25 C 0.7270(7) 0.2653(6) 0.4161(5) 0.029(3) Uani 1 1 d . U . . .
H25 H 0.695188 0.293481 0.407713 0.034 Uiso 1 1 calc R . . . .
C26 C 0.7627(7) 0.2897(6) 0.5682(5) 0.027(3) Uani 1 1 d . . . . .
C27 C 0.7881(7) 0.2314(7) 0.5768(5) 0.037(4) Uani 1 1 d . . . . .
H27 H 0.830963 0.223809 0.585943 0.045 Uiso 1 1 calc R . . . .
C28 C 0.7417(9) 0.1862(7) 0.5701(6) 0.047(5) Uani 1 1 d . . . . .
H28 H 0.748455 0.144900 0.573817 0.057 Uiso 1 1 calc R . . . .
C29 C 0.6849(8) 0.2137(7) 0.5570(6) 0.047(4) Uani 1 1 d . . . . .
H29 H 0.645721 0.194709 0.549919 0.056 Uiso 1 1 calc R . . . .
C30 C 0.6965(7) 0.2766(6) 0.5562(5) 0.036(4) Uani 1 1 d . . . . .
H30 H 0.665119 0.305596 0.548801 0.043 Uiso 1 1 calc R . . . .
C36 C 0.7811(9) 0.3584(6) 0.7409(7) 0.045(4) Uani 1 1 d . . . . .
H36 H 0.739559 0.360474 0.725696 0.054 Uiso 1 1 calc R . . . .
C37 C 0.7864(11) 0.3563(7) 0.7998(7) 0.060(5) Uani 1 1 d . . . . .
H37 H 0.750154 0.357478 0.823926 0.072 Uiso 1 1 calc R . . . .
C38 C 0.8446(12) 0.3527(7) 0.8225(7) 0.071(6) Uani 1 1 d . . . . .
H38 H 0.850490 0.349971 0.863173 0.085 Uiso 1 1 calc R . . . .
C39 C 0.8945(9) 0.3530(8) 0.7865(7) 0.060(5) Uani 1 1 d . . . . .
H39 H 0.936271 0.350478 0.801140 0.072 Uiso 1 1 calc R . . . .
C40 C 0.8836(8) 0.3569(7) 0.7276(7) 0.047(4) Uani 1 1 d . . . . .
H40 H 0.919181 0.359249 0.702767 0.057 Uiso 1 1 calc R . . . .
Li1 Li 0.8201(11) 0.3647(10) 0.3829(9) 0.02303(13) Uani 1 1 d . U . . .
Li2 Li 0.8147(12) 0.3574(9) 0.6178(8) 0.026(5) Uani 1 1 d . . . . .
Ho2 Ho 0.42824(2) 0.75869(2) 0.49539(3) 0.02252(14) Uani 1 1 d . . . . .
Fe4 Fe 0.51208(7) 0.87440(7) 0.50645(10) 0.0270(4) Uani 1 1 d . . . . .
Fe5 Fe 0.28047(7) 0.76306(8) 0.48438(7) 0.0276(5) Uani 1 1 d . . . . .
Fe6 Fe 0.49281(7) 0.63278(7) 0.49625(13) 0.0389(5) Uani 1 1 d . . . . .
C41 C 0.4878(7) 0.8144(6) 0.5721(5) 0.026(3) Uani 1 1 d . . . . .
C42 C 0.5547(6) 0.8176(6) 0.5625(6) 0.029(3) Uani 1 1 d . . . . .
H42 H 0.580369 0.784953 0.551968 0.035 Uiso 1 1 calc R . . . .
C43 C 0.5777(7) 0.8763(6) 0.5710(5) 0.037(3) Uani 1 1 d . . . . .
H43 H 0.620295 0.888879 0.567470 0.044 Uiso 1 1 calc R . . . .
C44 C 0.5255(7) 0.9122(7) 0.5856(6) 0.036(4) Uani 1 1 d . . . . .
H44 H 0.526130 0.953380 0.593455 0.043 Uiso 1 1 calc R . . . .
C45 C 0.4713(6) 0.8742(6) 0.5864(5) 0.028(3) Uani 1 1 d . . . . .
H45 H 0.429760 0.887020 0.595197 0.034 Uiso 1 1 calc R . . . .
C46 C 0.4699(6) 0.8406(6) 0.4329(5) 0.023(3) Uani 1 1 d . . . . .
C47 C 0.5359(7) 0.8509(6) 0.4246(5) 0.033(3) Uani 1 1 d . . . . .
H47 H 0.565376 0.821484 0.413321 0.039 Uiso 1 1 calc R . . . .
C48 C 0.5518(8) 0.9117(7) 0.4357(6) 0.036(4) Uani 1 1 d . . . . .
H48 H 0.592688 0.928723 0.434217 0.043 Uiso 1 1 calc R . . . .
C49 C 0.4944(7) 0.9412(6) 0.4493(6) 0.040(4) Uani 1 1 d . . . . .
H49 H 0.489776 0.982086 0.457561 0.048 Uiso 1 1 calc R . . . .
C50 C 0.4458(7) 0.8987(6) 0.4481(5) 0.032(3) Uani 1 1 d . . . . .
H50 H 0.402742 0.907018 0.456212 0.038 Uiso 1 1 calc R . . . .
C51 C 0.3334(6) 0.7774(6) 0.5593(5) 0.026(3) Uani 1 1 d . . . . .
C52 C 0.2959(6) 0.8270(7) 0.5444(6) 0.040(4) Uani 1 1 d . . . . .
H52 H 0.312678 0.865302 0.537849 0.048 Uiso 1 1 calc R . . . .
C53 C 0.2313(6) 0.8136(6) 0.5402(6) 0.038(4) Uani 1 1 d . . . . .
H53 H 0.198443 0.839903 0.529268 0.046 Uiso 1 1 calc R . . . .
C54 C 0.2248(6) 0.7532(7) 0.5555(6) 0.041(4) Uani 1 1 d . . . . .
H54 H 0.186499 0.731630 0.558382 0.049 Uiso 1 1 calc R . . . .
C55 C 0.2854(6) 0.7315(7) 0.5655(6) 0.037(4) Uani 1 1 d . . . . .
H55 H 0.294404 0.691622 0.575119 0.044 Uiso 1 1 calc R . . . .
C56 C 0.3458(6) 0.7494(6) 0.4184(5) 0.030(3) Uani 1 1 d . . . . .
C57 C 0.3013(6) 0.7964(6) 0.4052(5) 0.032(3) Uani 1 1 d . . . . .
H57 H 0.313253 0.835917 0.396739 0.039 Uiso 1 1 calc R . . . .
C58 C 0.2377(7) 0.7762(6) 0.4066(6) 0.041(4) Uani 1 1 d . . . . .
H58 H 0.200723 0.798761 0.399842 0.049 Uiso 1 1 calc R . . . .
C59 C 0.2413(7) 0.7148(6) 0.4203(6) 0.039(4) Uani 1 1 d . . . . .
H59 H 0.206515 0.688823 0.425000 0.047 Uiso 1 1 calc R . . . .
C60 C 0.3047(6) 0.6998(6) 0.4254(5) 0.028(3) Uani 1 1 d . . . . .
H60 H 0.319094 0.660755 0.432837 0.034 Uiso 1 1 calc R . . . .
C61 C 0.4432(7) 0.6740(6) 0.5637(6) 0.039(4) Uani 1 1 d . . . . .
C62 C 0.4143(7) 0.6195(6) 0.5452(6) 0.047(4) Uani 1 1 d . . . . .
H62 H 0.372266 0.616876 0.531362 0.056 Uiso 1 1 calc R . . . .
C63 C 0.4546(7) 0.5711(7) 0.5498(7) 0.054(5) Uani 1 1 d . . . . .
H63 H 0.445078 0.531596 0.539193 0.065 Uiso 1 1 calc R . . . .
C64 C 0.5125(10) 0.5918(8) 0.5735(9) 0.062(6) Uani 1 1 d . . . . .
H64 H 0.548395 0.568668 0.583077 0.075 Uiso 1 1 calc R . . . .
C65 C 0.5062(8) 0.6537(7) 0.5797(7) 0.051(5) Uani 1 1 d . . . . .
H65 H 0.538935 0.679003 0.592787 0.062 Uiso 1 1 calc R . . . .
C66 C 0.4916(6) 0.6935(6) 0.4284(6) 0.031(3) Uani 1 1 d . . . . .
C67 C 0.4697(7) 0.6367(7) 0.4102(6) 0.042(4) Uani 1 1 d . . . . .
H67 H 0.429712 0.629362 0.393147 0.051 Uiso 1 1 calc R . . . .
C68 C 0.5160(8) 0.5926(8) 0.4212(9) 0.057(6) Uani 1 1 d . . . . .
H68 H 0.511960 0.551490 0.413943 0.069 Uiso 1 1 calc R . . . .
C69 C 0.5685(7) 0.6212(7) 0.4446(8) 0.060(5) Uani 1 1 d . . . . .
H69 H 0.606886 0.602832 0.455654 0.072 Uiso 1 1 calc R . . . .
C70 C 0.5547(6) 0.6825(6) 0.4490(8) 0.052(5) Uani 1 1 d . . . . .
H70 H 0.582723 0.711759 0.463345 0.063 Uiso 1 1 calc R . . . .
N3 N 0.4130(4) 0.7528(4) 0.6985(3) 0.036(3) Uani 0.684(17) 1 d D U P A 1
C71 C 0.4677(4) 0.7382(7) 0.7284(4) 0.045(5) Uani 0.684(17) 1 d DG U P A 1
H71 H 0.505794 0.731306 0.707909 0.054 Uiso 0.684(17) 1 calc R . P A 1
C72 C 0.4666(5) 0.7337(7) 0.7884(4) 0.053(6) Uani 0.684(17) 1 d DG U P A 1
H72 H 0.504021 0.723733 0.808782 0.063 Uiso 0.684(17) 1 calc R . P A 1
C73 C 0.4109(6) 0.7438(6) 0.8184(3) 0.055(4) Uani 0.684(17) 1 d DG U P A 1
H73 H 0.410188 0.740740 0.859341 0.066 Uiso 0.684(17) 1 calc R . P A 1
C74 C 0.3562(5) 0.7584(7) 0.7885(4) 0.058(6) Uani 0.684(17) 1 d DG U P A 1
H74 H 0.318127 0.765318 0.809028 0.070 Uiso 0.684(17) 1 calc R . P A 1
C75 C 0.3573(4) 0.7629(7) 0.7286(4) 0.055(6) Uani 0.684(17) 1 d DG U P A 1
H75 H 0.319899 0.772892 0.708156 0.065 Uiso 0.684(17) 1 calc R . P A 1
N3A N 0.4130(4) 0.7528(4) 0.6985(3) 0.036(3) Uani 0.316(17) 1 d D U P A 2
C71A C 0.433(2) 0.7012(11) 0.7256(10) 0.051(9) Uani 0.316(17) 1 d D U P A 2
H71A H 0.450538 0.670247 0.703372 0.062 Uiso 0.316(17) 1 calc R . P A 2
C72A C 0.426(2) 0.6947(10) 0.7850(9) 0.053(9) Uani 0.316(17) 1 d D U P A 2
H72A H 0.431789 0.657218 0.802646 0.064 Uiso 0.316(17) 1 calc R . P A 2
C73A C 0.4109(6) 0.7438(6) 0.8184(3) 0.055(4) Uani 0.316(17) 1 d D U P A 2
H73A H 0.421315 0.745523 0.858298 0.066 Uiso 0.316(17) 1 calc R . P A 2
C74A C 0.380(2) 0.7902(15) 0.7913(10) 0.054(10) Uani 0.316(17) 1 d D U P A 2
H74A H 0.353732 0.816156 0.812660 0.065 Uiso 0.316(17) 1 calc R . P A 2
C75A C 0.388(2) 0.7980(11) 0.7322(10) 0.037(8) Uani 0.316(17) 1 d D U P A 2
H75A H 0.377271 0.834470 0.714783 0.044 Uiso 0.316(17) 1 calc R . P A 2
N4 N 0.4418(4) 0.7764(4) 0.2922(3) 0.037(3) Uani 1 1 d D . . . .
C80 C 0.4960(3) 0.7702(4) 0.2589(4) 0.044(4) Uani 1 1 d DG . . . .
H80 H 0.535295 0.762333 0.276985 0.053 Uiso 1 1 calc R . . . .
C79 C 0.4926(5) 0.7755(5) 0.1991(4) 0.053(4) Uani 1 1 d DG . . . .
H79 H 0.529578 0.771202 0.176337 0.064 Uiso 1 1 calc R . . . .
C78 C 0.4350(6) 0.7870(5) 0.1726(3) 0.066(5) Uani 1 1 d DG . . . .
H78 H 0.432708 0.790580 0.131763 0.079 Uiso 1 1 calc R . . . .
C77 C 0.3809(5) 0.7932(5) 0.2059(4) 0.069(6) Uani 1 1 d DG . . . .
H77 H 0.341555 0.801092 0.187836 0.082 Uiso 1 1 calc R . . . .
C76 C 0.3843(4) 0.7880(5) 0.2657(4) 0.050(5) Uani 1 1 d DG . . . .
H76 H 0.347271 0.792223 0.288484 0.060 Uiso 1 1 calc R . . . .
Li3 Li 0.4180(10) 0.7559(9) 0.6115(8) 0.02252(14) Uani 1 1 d . . . . .
Li4 Li 0.4398(11) 0.7656(10) 0.3786(9) 0.035(6) Uani 1 1 d . . . . .
N5 N 0.4213(6) 0.4458(5) 0.3726(5) 0.040(3) Uani 1 1 d . U . . .
N6 N 0.3775(6) 0.3817(6) 0.2541(5) 0.051(3) Uani 1 1 d . U . . .
N7 N 0.4051(8) 0.5202(7) 0.2501(6) 0.069(4) Uani 1 1 d . U . . .
N8 N 0.5316(7) 0.4419(6) 0.2609(5) 0.041(3) Uani 1 1 d . U . . .
C81 C 0.4199(8) 0.3993(7) 0.4085(7) 0.050(3) Uani 1 1 d . U . . .
H81 H 0.440536 0.364273 0.396263 0.060 Uiso 1 1 calc R . . . .
C82 C 0.3901(7) 0.3986(7) 0.4627(7) 0.052(4) Uani 1 1 d . U . . .
H82 H 0.389181 0.363904 0.485845 0.062 Uiso 1 1 calc R . . . .
C83 C 0.3630(7) 0.4492(6) 0.4806(6) 0.053(4) Uani 1 1 d . U . . .
H83 H 0.343699 0.451310 0.517549 0.064 Uiso 1 1 calc R . . . .
C84 C 0.3634(7) 0.4982(7) 0.4446(7) 0.054(4) Uani 1 1 d . U . . .
H84 H 0.343151 0.533752 0.455869 0.065 Uiso 1 1 calc R . . . .
C85 C 0.3934(7) 0.4942(7) 0.3932(6) 0.046(3) Uani 1 1 d . U . . .
H85 H 0.394589 0.528643 0.369794 0.055 Uiso 1 1 calc R . . . .
C86 C 0.3666(8) 0.3826(8) 0.1968(6) 0.059(4) Uani 1 1 d . U . . .
H86 H 0.387750 0.411166 0.173797 0.070 Uiso 1 1 calc R . . . .
C87 C 0.3254(9) 0.3433(8) 0.1700(7) 0.062(4) Uani 1 1 d . U . . .
H87 H 0.318703 0.345561 0.129498 0.074 Uiso 1 1 calc R . . . .
C88 C 0.2951(10) 0.3021(7) 0.2016(7) 0.070(4) Uani 1 1 d . U . . .
H88 H 0.267790 0.274549 0.183516 0.084 Uiso 1 1 calc R . . . .
C89 C 0.3045(10) 0.3006(8) 0.2608(8) 0.071(4) Uani 1 1 d . U . . .
H89 H 0.282665 0.272920 0.284273 0.085 Uiso 1 1 calc R . . . .
C90 C 0.3463(9) 0.3404(7) 0.2847(7) 0.057(4) Uani 1 1 d . U . . .
H90 H 0.353446 0.338527 0.325154 0.069 Uiso 1 1 calc R . . . .
C91 C 0.4452(10) 0.5654(8) 0.2346(8) 0.080(4) Uani 1 1 d . U . . .
H91 H 0.489563 0.559421 0.235097 0.096 Uiso 1 1 calc R . . . .
C92 C 0.4201(12) 0.6210(9) 0.2179(9) 0.089(5) Uani 1 1 d . U . . .
H92 H 0.447570 0.652015 0.206395 0.107 Uiso 1 1 calc R . . . .
C93 C 0.3566(12) 0.6297(9) 0.2184(9) 0.095(5) Uani 1 1 d . U . . .
H93 H 0.339209 0.666625 0.207280 0.114 Uiso 1 1 calc R . . . .
C94 C 0.3196(11) 0.5856(9) 0.2348(9) 0.093(5) Uani 1 1 d . U . . .
H94 H 0.275177 0.591192 0.236116 0.112 Uiso 1 1 calc R . . . .
C95 C 0.3449(10) 0.5317(9) 0.2500(9) 0.085(5) Uani 1 1 d . U . . .
H95 H 0.316693 0.501053 0.260927 0.102 Uiso 1 1 calc R . . . .
C96 C 0.5753(8) 0.4635(7) 0.2976(6) 0.046(3) Uani 1 1 d . U . . .
H96 H 0.564352 0.466224 0.337292 0.055 Uiso 1 1 calc R . . . .
C97 C 0.6345(8) 0.4818(7) 0.2815(6) 0.045(3) Uani 1 1 d . U . . .
H97 H 0.663433 0.496257 0.309469 0.055 Uiso 1 1 calc R . . . .
C98 C 0.6512(9) 0.4789(7) 0.2232(6) 0.044(4) Uani 1 1 d . U . . .
H98 H 0.691090 0.492407 0.210037 0.052 Uiso 1 1 calc R . . . .
C99 C 0.6066(8) 0.4550(7) 0.1845(7) 0.041(3) Uani 1 1 d . U . . .
H99 H 0.616443 0.450644 0.144639 0.049 Uiso 1 1 calc R . . . .
C100 C 0.5480(8) 0.4379(7) 0.2054(6) 0.040(3) Uani 1 1 d . U . . .
H100 H 0.518094 0.422578 0.178767 0.048 Uiso 1 1 calc R . . . .
Li5 Li 0.4401(12) 0.4415(11) 0.2847(11) 0.050(6) Uani 1 1 d . U . . .
N9 N 0.4874(5) 0.3847(5) 0.6095(4) 0.033(3) Uani 1 1 d . . . . .
N10 N 0.4129(6) 0.3477(5) 0.7298(5) 0.041(3) Uani 1 1 d . . . . .
N11 N 0.5478(6) 0.4382(6) 0.7290(5) 0.036(3) Uani 1 1 d . . . . .
N12 N 0.4110(7) 0.4865(6) 0.6887(7) 0.129(5) Uani 1 1 d . U . . .
C120 C 0.4443(5) 0.5393(7) 0.6904(8) 0.139(6) Uani 1 1 d G U . . .
H120 H 0.489043 0.538846 0.692590 0.167 Uiso 1 1 calc R . . . .
C119 C 0.4122(8) 0.5928(6) 0.6890(8) 0.144(6) Uani 1 1 d G U . . .
H119 H 0.434994 0.628904 0.690232 0.173 Uiso 1 1 calc R . . . .
C118 C 0.3467(8) 0.5935(6) 0.6859(8) 0.139(6) Uani 1 1 d G U . . .
H118 H 0.324807 0.630050 0.684932 0.166 Uiso 1 1 calc R . . . .
C117 C 0.3134(5) 0.5407(8) 0.6841(8) 0.143(6) Uani 1 1 d G U . . .
H117 H 0.268668 0.541138 0.681988 0.172 Uiso 1 1 calc R . . . .
C116 C 0.3455(7) 0.4872(6) 0.6855(8) 0.141(6) Uani 1 1 d G U . . .
H116 H 0.322716 0.451079 0.684346 0.169 Uiso 1 1 calc R . . . .
C101 C 0.4880(7) 0.3277(6) 0.5936(6) 0.043(4) Uani 1 1 d . . . . .
H101 H 0.467246 0.299795 0.617714 0.052 Uiso 1 1 calc R . . . .
C102 C 0.5170(7) 0.3076(6) 0.5445(6) 0.041(4) Uani 1 1 d . . . . .
H102 H 0.517133 0.266768 0.535130 0.049 Uiso 1 1 calc R . . . .
C103 C 0.5453(5) 0.3476(6) 0.5097(6) 0.040(4) Uani 1 1 d . . . . .
H103 H 0.564556 0.334983 0.474713 0.048 Uiso 1 1 calc R . . . .
C104 C 0.5464(7) 0.4062(7) 0.5246(6) 0.048(4) Uani 1 1 d . . . . .
H104 H 0.567603 0.434401 0.501291 0.058 Uiso 1 1 calc R . . . .
C105 C 0.5159(6) 0.4226(6) 0.5740(6) 0.037(4) Uani 1 1 d . . . . .
H105 H 0.515047 0.463331 0.583594 0.045 Uiso 1 1 calc R . . . .
C106 C 0.4156(7) 0.3271(7) 0.7828(6) 0.046(4) Uani 1 1 d . . . . .
H106 H 0.450408 0.338198 0.806239 0.056 Uiso 1 1 calc R . . . .
C107 C 0.3709(7) 0.2904(7) 0.8063(6) 0.051(4) Uani 1 1 d . . . . .
H107 H 0.374453 0.277500 0.845277 0.061 Uiso 1 1 calc R . . . .
C108 C 0.3211(7) 0.2726(6) 0.7729(6) 0.037(3) Uani 1 1 d . . . . .
H108 H 0.289205 0.247854 0.788495 0.045 Uiso 1 1 calc R . . . .
C109 C 0.3180(7) 0.2911(6) 0.7168(6) 0.033(3) Uani 1 1 d . . . . .
H109 H 0.285239 0.278281 0.691751 0.040 Uiso 1 1 calc R . . . .
C110 C 0.3646(7) 0.3293(7) 0.6978(6) 0.040(4) Uani 1 1 d . . . . .
H110 H 0.361963 0.343366 0.659146 0.048 Uiso 1 1 calc R . . . .
C111 C 0.6029(7) 0.4411(6) 0.7014(6) 0.038(4) Uani 1 1 d . . . . .
H111 H 0.604357 0.428227 0.662326 0.045 Uiso 1 1 calc R . . . .
C112 C 0.6581(7) 0.4617(6) 0.7262(6) 0.035(4) Uani 1 1 d . . . . .
H112 H 0.696135 0.463463 0.704559 0.042 Uiso 1 1 calc R . . . .
C113 C 0.6564(8) 0.4796(6) 0.7826(7) 0.039(4) Uani 1 1 d . . . . .
H113 H 0.693812 0.493020 0.800931 0.047 Uiso 1 1 calc R . . . .
C114 C 0.6001(8) 0.4780(7) 0.8131(6) 0.044(5) Uani 1 1 d . . . . .
H114 H 0.597905 0.490360 0.852300 0.053 Uiso 1 1 calc R . . . .
C115 C 0.5481(8) 0.4581(8) 0.7844(6) 0.051(5) Uani 1 1 d . . . . .
H115 H 0.509196 0.458071 0.804662 0.061 Uiso 1 1 calc R . . . .
Li6 Li 0.4645(12) 0.4110(11) 0.6919(10) 0.043(6) Uiso 1 1 d . U . . .
C121 C 0.1711(12) 0.4200(8) 0.3311(9) 0.133(7) Uani 0.75 1 d . U P . .
H121 H 0.163338 0.378711 0.331904 0.159 Uiso 0.75 1 calc R . P . .
C122 C 0.1212(8) 0.4592(11) 0.3242(10) 0.126(7) Uani 0.75 1 d G U P . .
H122 H 0.079373 0.444702 0.320294 0.151 Uiso 0.75 1 calc R . P . .
C123 C 0.1325(10) 0.5197(10) 0.3231(9) 0.123(7) Uani 0.75 1 d G U P . .
H123 H 0.098386 0.546473 0.318373 0.148 Uiso 0.75 1 calc R . P . .
C124 C 0.1936(12) 0.5409(8) 0.3288(9) 0.128(7) Uani 0.75 1 d G U P . .
H124 H 0.201365 0.582254 0.328063 0.153 Uiso 0.75 1 calc R . P . .
C125 C 0.2435(8) 0.5017(11) 0.3357(9) 0.126(7) Uani 0.75 1 d G U P . .
H125 H 0.285331 0.516264 0.339673 0.151 Uiso 0.75 1 calc R . P . .
N13 N 0.2322(9) 0.4413(10) 0.3369(9) 0.136(7) Uani 0.75 1 d G U P . .
C127 C 0.2169(6) 0.5444(6) 0.4957(7) 0.114(4) Uani 1 1 d . U . . .
H127 H 0.228598 0.573831 0.468453 0.136 Uiso 1 1 calc R . . . .
C126 C 0.2316(5) 0.5516(5) 0.5538(8) 0.114(5) Uani 1 1 d G U . . .
H126 H 0.253318 0.586004 0.566318 0.137 Uiso 1 1 calc R . . . .
N14 N 0.2144(6) 0.5086(7) 0.5936(5) 0.119(4) Uani 1 1 d G U . . .
C128 C 0.1826(6) 0.4583(6) 0.5753(7) 0.113(5) Uani 1 1 d G U . . .
H128 H 0.170904 0.428816 0.602551 0.136 Uiso 1 1 calc R . . . .
C129 C 0.1679(5) 0.4510(6) 0.5172(8) 0.113(5) Uani 1 1 d G U . . .
H129 H 0.146183 0.416641 0.504687 0.135 Uiso 1 1 calc R . . . .
C130 C 0.1851(6) 0.4941(8) 0.4774(5) 0.115(5) Uani 1 1 d G U . . .
H130 H 0.175030 0.489148 0.437638 0.138 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.1837(15) . ?
Ho1 Fe2 3.2187(15) . ?
Ho1 Fe3 3.1885(16) . ?
Ho1 C2 2.512(13) . ?
Ho1 C6 2.530(13) . ?
Ho1 C11 2.520(12) . ?
Ho1 C16 2.512(13) . ?
Ho1 C21 2.526(13) . ?
Ho1 C26 2.523(13) . ?
Ho1 Li1 2.71(2) . ?
Ho1 Li2 2.732(19) . ?
Fe1 C1 2.041(12) . ?
Fe1 C2 2.093(13) . ?
Fe1 C3 2.040(13) . ?
Fe1 C4 2.051(15) . ?
Fe1 C5 2.039(14) . ?
Fe1 C6 2.094(14) . ?
Fe1 C7 2.038(14) . ?
Fe1 C8 2.039(14) . ?
Fe1 C9 2.046(15) . ?
Fe1 C10 2.027(15) . ?
Fe2 C11 2.081(11) . ?
Fe2 C12 2.050(12) . ?
Fe2 C13 2.037(14) . ?
Fe2 C14 2.037(15) . ?
Fe2 C15 2.031(13) . ?
Fe2 C16 2.093(13) . ?
Fe2 C17 2.052(13) . ?
Fe2 C18 2.042(15) . ?
Fe2 C19 2.042(14) . ?
Fe2 C20 2.039(14) . ?
Fe3 C21 2.093(13) . ?
Fe3 C22 2.039(13) . ?
Fe3 C23 2.034(14) . ?
Fe3 C24 2.044(15) . ?
Fe3 C25 2.037(12) . ?
Fe3 C26 2.106(13) . ?
Fe3 C27 2.035(13) . ?
Fe3 C28 2.036(15) . ?
Fe3 C29 2.028(14) . ?
Fe3 C30 2.036(13) . ?
N1 C35 1.3900 . ?
N1 C31 1.3900 . ?
N1 Li1 2.01(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
N2 C36 1.304(18) . ?
N2 C40 1.322(18) . ?
N2 Li2 2.00(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.439(18) . ?
C1 C5 1.435(19) . ?
C2 C3 1.486(19) . ?
C2 Li1 2.17(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.426(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.41(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.40(2) . ?
C6 C10 1.439(19) . ?
C6 Li2 2.28(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.43(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.41(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.43(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.425(17) . ?
C11 C15 1.427(17) . ?
C11 Li1 2.21(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.421(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.43(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.43(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.443(18) . ?
C16 C20 1.461(19) . ?
C16 Li2 2.24(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.42(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.42(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.429(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.435(18) . ?
C21 C25 1.441(19) . ?
C21 Li1 2.26(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.409(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.41(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.423(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.440(18) . ?
C26 C30 1.463(19) . ?
C26 Li2 2.21(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.43(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.39(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.44(2) . ?
C30 H30 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.37(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.34(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.35(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.39(2) . ?
C40 H40 0.9500 . ?
Ho2 Fe4 3.1768(16) . ?
Ho2 Fe5 3.1454(16) . ?
Ho2 Fe6 3.1630(16) . ?
Ho2 C41 2.517(12) . ?
Ho2 C46 2.512(12) . ?
Ho2 C51 2.532(12) . ?
Ho2 C56 2.504(12) . ?
Ho2 C61 2.506(13) . ?
Ho2 C66 2.528(12) . ?
Ho2 Li3 2.694(19) . ?
Ho2 Li4 2.72(2) . ?
Fe4 C41 2.101(13) . ?
Fe4 C42 2.038(13) . ?
Fe4 C43 2.042(14) . ?
Fe4 C44 2.042(14) . ?
Fe4 C45 2.041(12) . ?
Fe4 C46 2.071(13) . ?
Fe4 C47 2.030(13) . ?
Fe4 C48 2.025(14) . ?
Fe4 C49 2.045(13) . ?
Fe4 C50 2.026(13) . ?
Fe5 C51 2.091(12) . ?
Fe5 C52 2.032(14) . ?
Fe5 C53 2.017(13) . ?
Fe5 C54 2.037(13) . ?
Fe5 C55 2.010(13) . ?
Fe5 C56 2.085(13) . ?
Fe5 C57 2.029(13) . ?
Fe5 C58 2.036(14) . ?
Fe5 C59 2.021(14) . ?
Fe5 C60 2.044(13) . ?
Fe6 C61 2.101(15) . ?
Fe6 C62 2.036(15) . ?
Fe6 C63 2.036(16) . ?
Fe6 C64 2.055(19) . ?
Fe6 C65 2.008(17) . ?
Fe6 C66 2.087(14) . ?
Fe6 C67 2.052(15) . ?
Fe6 C68 2.021(18) . ?
Fe6 C69 2.018(16) . ?
Fe6 C70 2.046(15) . ?
C41 C42 1.438(18) . ?
C41 C45 1.438(17) . ?
C41 Li3 2.19(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.428(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.42(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.435(19) . ?
C45 H45 0.9500 . ?
C46 C47 1.433(19) . ?
C46 C50 1.456(18) . ?
C46 Li4 2.20(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.439(19) . ?
C48 H48 0.9500 . ?
C48 C49 1.42(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.412(18) . ?
C50 H50 0.9500 . ?
C51 C52 1.419(18) . ?
C51 C55 1.462(18) . ?
C51 Li3 2.22(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.406(18) . ?
C53 H53 0.9500 . ?
C53 C54 1.421(19) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(19) . ?
C55 H55 0.9500 . ?
C56 C57 1.455(17) . ?
C56 C60 1.432(17) . ?
C56 Li4 2.23(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.425(18) . ?
C58 H58 0.9500 . ?
C58 C59 1.426(19) . ?
C59 H59 0.9500 . ?
C59 C60 1.392(18) . ?
C60 H60 0.9500 . ?
C61 C62 1.442(19) . ?
C61 C65 1.46(2) . ?
C61 Li3 2.22(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.39(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.42(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.41(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.431(18) . ?
C66 C70 1.441(19) . ?
C66 Li4 2.28(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.42(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.40(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.422(19) . ?
C70 H70 0.9500 . ?
N3 C71 1.3900 . ?
N3 C75 1.3900 . ?
N3 Li3 2.02(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
N3A C71A 1.388(6) . ?
N3A C75A 1.387(6) . ?
N3A Li3 2.02(2) . ?
C71A H71A 0.9500 . ?
C71A C72A 1.389(6) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.391(6) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.388(6) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.388(6) . ?
C75A H75A 0.9500 . ?
N4 C80 1.3900 . ?
N4 C76 1.3900 . ?
N4 Li4 2.01(2) . ?
C80 H80 0.9500 . ?
C80 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C76 1.3900 . ?
C76 H76 0.9500 . ?
N5 C81 1.341(18) . ?
N5 C85 1.333(17) . ?
N5 Li5 2.07(3) . ?
N6 C86 1.346(18) . ?
N6 C90 1.35(2) . ?
N6 Li5 2.02(3) . ?
N7 C91 1.38(2) . ?
N7 C95 1.30(2) . ?
N7 Li5 2.09(3) . ?
N8 C96 1.348(19) . ?
N8 C100 1.333(17) . ?
N8 Li5 2.02(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.41(2) . ?
C82 H82 0.9500 . ?
C82 C83 1.347(19) . ?
C83 H83 0.9500 . ?
C83 C84 1.39(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.351(19) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C86 C87 1.39(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.35(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.38(2) . ?
C89 H89 0.9500 . ?
C89 C90 1.38(2) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.42(2) . ?
C92 H92 0.9500 . ?
C92 C93 1.36(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.33(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.38(3) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C96 C97 1.37(2) . ?
C97 H97 0.9500 . ?
C97 C98 1.40(2) . ?
C98 H98 0.9500 . ?
C98 C99 1.41(2) . ?
C99 H99 0.9500 . ?
C99 C100 1.39(2) . ?
C100 H100 0.9500 . ?
N9 C101 1.342(17) . ?
N9 C105 1.334(16) . ?
N9 Li6 2.05(3) . ?
N10 C106 1.315(17) . ?
N10 C110 1.329(17) . ?
N10 Li6 2.00(3) . ?
N11 C111 1.332(17) . ?
N11 C115 1.358(18) . ?
N11 Li6 2.06(3) . ?
N12 C120 1.3900 . ?
N12 C116 1.3900 . ?
N12 Li6 2.05(3) . ?
C120 H120 0.9500 . ?
C120 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C118 1.3900 . ?
C118 H118 0.9500 . ?
C118 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C116 1.3900 . ?
C116 H116 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.370(19) . ?
C102 H102 0.9500 . ?
C102 C103 1.352(18) . ?
C103 H103 0.9500 . ?
C103 C104 1.371(18) . ?
C104 H104 0.9500 . ?
C104 C105 1.363(18) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C106 C107 1.372(19) . ?
C107 H107 0.9500 . ?
C107 C108 1.369(19) . ?
C108 H108 0.9500 . ?
C108 C109 1.366(18) . ?
C109 H109 0.9500 . ?
C109 C110 1.385(18) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.385(19) . ?
C112 H112 0.9500 . ?
C112 C113 1.366(19) . ?
C113 H113 0.9500 . ?
C113 C114 1.39(2) . ?
C114 H114 0.9500 . ?
C114 C115 1.36(2) . ?
C115 H115 0.9500 . ?
C121 H121 0.9500 . ?
C121 C122 1.3900 . ?
C121 N13 1.3900 . ?
C122 H122 0.9500 . ?
C122 C123 1.3900 . ?
C123 H123 0.9500 . ?
C123 C124 1.3900 . ?
C124 H124 0.9500 . ?
C124 C125 1.3900 . ?
C125 H125 0.9500 . ?
C125 N13 1.3900 . ?
C127 H127 0.9500 . ?
C127 C126 1.3900 . ?
C127 C130 1.3900 . ?
C126 H126 0.9500 . ?
C126 N14 1.3900 . ?
N14 C128 1.3900 . ?
C128 H128 0.9500 . ?
C128 C129 1.3900 . ?
C129 H129 0.9500 . ?
C129 C130 1.3900 . ?
C130 H130 0.9500 . ?

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 121.57(4) . . ?
Fe1 Ho1 Fe3 118.74(4) . . ?
Fe3 Ho1 Fe2 119.68(4) . . ?
C2 Ho1 Fe1 41.0(3) . . ?
C2 Ho1 Fe2 118.0(3) . . ?
C2 Ho1 Fe3 105.8(3) . . ?
C2 Ho1 C6 82.0(4) . . ?
C2 Ho1 C11 81.5(4) . . ?
C2 Ho1 C21 82.8(4) . . ?
C2 Ho1 C26 123.4(5) . . ?
C2 Ho1 Li1 48.9(6) . . ?
C2 Ho1 Li2 131.9(6) . . ?
C6 Ho1 Fe1 41.0(3) . . ?
C6 Ho1 Fe2 107.4(4) . . ?
C6 Ho1 Fe3 118.3(4) . . ?
C6 Ho1 Li1 129.2(6) . . ?
C6 Ho1 Li2 51.2(6) . . ?
C11 Ho1 Fe1 104.8(3) . . ?
C11 Ho1 Fe2 40.2(3) . . ?
C11 Ho1 Fe3 120.8(3) . . ?
C11 Ho1 C6 120.9(5) . . ?
C11 Ho1 C21 84.5(4) . . ?
C11 Ho1 C26 149.7(4) . . ?
C11 Ho1 Li1 49.8(6) . . ?
C11 Ho1 Li2 128.7(6) . . ?
C16 Ho1 Fe1 122.0(3) . . ?
C16 Ho1 Fe2 40.5(3) . . ?
C16 Ho1 Fe3 104.7(3) . . ?
C16 Ho1 C2 149.4(5) . . ?
C16 Ho1 C6 85.9(5) . . ?
C16 Ho1 C11 80.8(4) . . ?
C16 Ho1 C21 120.0(5) . . ?
C16 Ho1 C26 82.5(4) . . ?
C16 Ho1 Li1 128.2(6) . . ?
C16 Ho1 Li2 50.4(6) . . ?
C21 Ho1 Fe1 118.0(3) . . ?
C21 Ho1 Fe2 104.8(3) . . ?
C21 Ho1 Fe3 41.0(3) . . ?
C21 Ho1 C6 147.8(5) . . ?
C21 Ho1 Li1 50.9(6) . . ?
C21 Ho1 Li2 129.7(5) . . ?
C26 Ho1 Fe1 105.5(3) . . ?
C26 Ho1 Fe2 118.6(3) . . ?
C26 Ho1 Fe3 41.3(3) . . ?
C26 Ho1 C6 82.7(4) . . ?
C26 Ho1 C21 82.2(4) . . ?
C26 Ho1 Li1 131.5(6) . . ?
C26 Ho1 Li2 49.5(5) . . ?
Li1 Ho1 Fe1 89.2(5) . . ?
Li1 Ho1 Fe2 88.7(5) . . ?
Li1 Ho1 Fe3 91.0(5) . . ?
Li1 Ho1 Li2 178.5(5) . . ?
Li2 Ho1 Fe1 91.4(5) . . ?
Li2 Ho1 Fe2 89.8(5) . . ?
Li2 Ho1 Fe3 89.9(4) . . ?
C1 Fe1 Ho1 80.0(4) . . ?
C1 Fe1 C2 40.7(5) . . ?
C1 Fe1 C4 68.2(6) . . ?
C1 Fe1 C6 122.2(6) . . ?
C1 Fe1 C9 121.4(6) . . ?
C2 Fe1 Ho1 52.0(4) . . ?
C2 Fe1 C6 104.4(4) . . ?
C3 Fe1 Ho1 79.1(4) . . ?
C3 Fe1 C1 67.8(5) . . ?
C3 Fe1 C2 42.1(5) . . ?
C3 Fe1 C4 40.8(5) . . ?
C3 Fe1 C6 122.1(5) . . ?
C3 Fe1 C9 160.3(6) . . ?
C4 Fe1 Ho1 118.6(4) . . ?
C4 Fe1 C2 70.7(6) . . ?
C4 Fe1 C6 158.7(6) . . ?
C5 Fe1 Ho1 119.5(4) . . ?
C5 Fe1 C1 41.2(5) . . ?
C5 Fe1 C2 70.3(5) . . ?
C5 Fe1 C3 68.2(5) . . ?
C5 Fe1 C4 40.3(5) . . ?
C5 Fe1 C6 159.2(6) . . ?
C5 Fe1 C8 121.7(6) . . ?
C5 Fe1 C9 106.3(6) . . ?
C6 Fe1 Ho1 52.5(4) . . ?
C7 Fe1 Ho1 79.1(4) . . ?
C7 Fe1 C1 158.9(6) . . ?
C7 Fe1 C2 123.2(6) . . ?
C7 Fe1 C3 110.1(6) . . ?
C7 Fe1 C4 124.9(6) . . ?
C7 Fe1 C5 159.3(6) . . ?
C7 Fe1 C6 39.7(6) . . ?
C7 Fe1 C8 41.1(6) . . ?
C7 Fe1 C9 68.0(6) . . ?
C8 Fe1 Ho1 118.8(4) . . ?
C8 Fe1 C1 157.5(6) . . ?
C8 Fe1 C2 161.2(6) . . ?
C8 Fe1 C3 125.1(7) . . ?
C8 Fe1 C4 108.3(6) . . ?
C8 Fe1 C6 69.4(6) . . ?
C8 Fe1 C9 40.4(6) . . ?
C9 Fe1 Ho1 118.5(5) . . ?
C9 Fe1 C2 155.9(6) . . ?
C9 Fe1 C4 123.0(6) . . ?
C9 Fe1 C6 69.8(6) . . ?
C10 Fe1 Ho1 78.7(4) . . ?
C10 Fe1 C1 107.1(6) . . ?
C10 Fe1 C2 119.7(6) . . ?
C10 Fe1 C3 157.8(5) . . ?
C10 Fe1 C4 159.5(6) . . ?
C10 Fe1 C5 123.1(6) . . ?
C10 Fe1 C6 40.8(5) . . ?
C10 Fe1 C7 66.5(6) . . ?
C10 Fe1 C8 68.0(7) . . ?
C10 Fe1 C9 41.1(6) . . ?
C11 Fe2 Ho1 51.5(3) . . ?
C11 Fe2 C16 102.8(5) . . ?
C12 Fe2 Ho1 76.8(4) . . ?
C12 Fe2 C11 40.4(5) . . ?
C12 Fe2 C16 117.7(5) . . ?
C12 Fe2 C17 107.2(6) . . ?
C13 Fe2 Ho1 116.6(4) . . ?
C13 Fe2 C11 69.8(5) . . ?
C13 Fe2 C12 40.7(5) . . ?
C13 Fe2 C16 153.5(6) . . ?
C13 Fe2 C17 120.5(5) . . ?
C13 Fe2 C18 107.4(6) . . ?
C13 Fe2 C19 125.5(6) . . ?
C13 Fe2 C20 163.8(6) . . ?
C14 Fe2 Ho1 118.8(4) . . ?
C14 Fe2 C11 69.8(5) . . ?
C14 Fe2 C12 67.8(6) . . ?
C14 Fe2 C13 41.0(6) . . ?
C14 Fe2 C16 161.9(6) . . ?
C14 Fe2 C17 157.1(6) . . ?
C14 Fe2 C18 122.4(5) . . ?
C14 Fe2 C19 109.4(6) . . ?
C14 Fe2 C20 127.2(6) . . ?
C15 Fe2 Ho1 79.7(4) . . ?
C15 Fe2 C11 40.6(5) . . ?
C15 Fe2 C12 66.7(5) . . ?
C15 Fe2 C13 68.7(5) . . ?
C15 Fe2 C14 41.2(6) . . ?
C15 Fe2 C16 122.9(6) . . ?
C15 Fe2 C17 159.4(6) . . ?
C15 Fe2 C18 159.1(6) . . ?
C15 Fe2 C19 123.8(6) . . ?
C15 Fe2 C20 109.8(6) . . ?
C16 Fe2 Ho1 51.3(4) . . ?
C17 Fe2 Ho1 79.8(4) . . ?
C17 Fe2 C11 121.9(5) . . ?
C17 Fe2 C16 40.7(5) . . ?
C18 Fe2 Ho1 118.7(5) . . ?
C18 Fe2 C11 159.2(6) . . ?
C18 Fe2 C12 124.5(6) . . ?
C18 Fe2 C16 70.2(6) . . ?
C18 Fe2 C17 40.6(6) . . ?
C18 Fe2 C19 40.7(6) . . ?
C19 Fe2 Ho1 117.8(4) . . ?
C19 Fe2 C11 157.1(6) . . ?
C19 Fe2 C12 162.0(6) . . ?
C19 Fe2 C16 70.8(6) . . ?
C19 Fe2 C17 68.1(6) . . ?
C20 Fe2 Ho1 78.0(4) . . ?
C20 Fe2 C11 120.2(5) . . ?
C20 Fe2 C12 154.8(5) . . ?
C20 Fe2 C16 41.4(5) . . ?
C20 Fe2 C17 66.8(6) . . ?
C20 Fe2 C18 68.0(6) . . ?
C20 Fe2 C19 41.0(5) . . ?
C21 Fe3 Ho1 52.3(3) . . ?
C21 Fe3 C26 104.4(5) . . ?
C22 Fe3 Ho1 79.0(4) . . ?
C22 Fe3 C21 40.6(5) . . ?
C22 Fe3 C24 67.9(6) . . ?
C22 Fe3 C26 121.0(6) . . ?
C23 Fe3 Ho1 118.2(4) . . ?
C23 Fe3 C21 69.5(5) . . ?
C23 Fe3 C22 40.5(5) . . ?
C23 Fe3 C24 40.4(6) . . ?
C23 Fe3 C25 67.5(6) . . ?
C23 Fe3 C26 157.2(6) . . ?
C23 Fe3 C27 123.2(6) . . ?
C23 Fe3 C28 107.5(6) . . ?
C23 Fe3 C30 160.4(6) . . ?
C24 Fe3 Ho1 119.0(4) . . ?
C24 Fe3 C21 70.1(6) . . ?
C24 Fe3 C26 160.0(6) . . ?
C25 Fe3 Ho1 79.6(4) . . ?
C25 Fe3 C21 40.8(5) . . ?
C25 Fe3 C22 66.7(5) . . ?
C25 Fe3 C24 40.8(5) . . ?
C25 Fe3 C26 122.9(5) . . ?
C26 Fe3 Ho1 52.2(4) . . ?
C27 Fe3 Ho1 80.2(4) . . ?
C27 Fe3 C21 122.8(6) . . ?
C27 Fe3 C22 109.1(6) . . ?
C27 Fe3 C24 158.1(6) . . ?
C27 Fe3 C25 159.8(6) . . ?
C27 Fe3 C26 40.6(5) . . ?
C27 Fe3 C28 41.1(6) . . ?
C27 Fe3 C30 67.0(6) . . ?
C28 Fe3 Ho1 119.7(5) . . ?
C28 Fe3 C21 159.9(7) . . ?
C28 Fe3 C22 124.4(7) . . ?
C28 Fe3 C24 121.3(6) . . ?
C28 Fe3 C25 157.9(7) . . ?
C28 Fe3 C26 70.3(6) . . ?
C28 Fe3 C30 68.2(6) . . ?
C29 Fe3 Ho1 119.0(4) . . ?
C29 Fe3 C21 158.3(7) . . ?
C29 Fe3 C22 159.6(6) . . ?
C29 Fe3 C23 122.8(6) . . ?
C29 Fe3 C24 106.8(7) . . ?
C29 Fe3 C25 123.1(7) . . ?
C29 Fe3 C26 70.9(6) . . ?
C29 Fe3 C27 67.9(6) . . ?
C29 Fe3 C28 40.0(6) . . ?
C29 Fe3 C30 41.6(6) . . ?
C30 Fe3 Ho1 78.6(4) . . ?
C30 Fe3 C21 121.3(5) . . ?
C30 Fe3 C22 157.6(5) . . ?
C30 Fe3 C24 124.2(6) . . ?
C30 Fe3 C25 108.9(6) . . ?
C30 Fe3 C26 41.3(5) . . ?
C35 N1 C31 120.0 . . ?
C35 N1 Li1 121.6(8) . . ?
C31 N1 Li1 118.4(8) . . ?
N1 C35 H35 120.0 . . ?
C34 C35 N1 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
N1 C31 H31 120.0 . . ?
C32 C31 N1 120.0 . . ?
C32 C31 H31 120.0 . . ?
C36 N2 C40 113.3(13) . . ?
C36 N2 Li2 124.1(13) . . ?
C40 N2 Li2 122.5(13) . . ?
Fe1 C1 H1 126.6 . . ?
C2 C1 Fe1 71.6(7) . . ?
C2 C1 H1 124.1 . . ?
C5 C1 Fe1 69.3(7) . . ?
C5 C1 H1 124.1 . . ?
C5 C1 C2 111.8(12) . . ?
Fe1 C2 Ho1 87.0(4) . . ?
Fe1 C2 Li1 153.9(9) . . ?
C1 C2 Ho1 120.4(9) . . ?
C1 C2 Fe1 67.7(7) . . ?
C1 C2 C3 102.2(12) . . ?
C1 C2 Li1 112.5(12) . . ?
C3 C2 Ho1 116.5(9) . . ?
C3 C2 Fe1 67.1(7) . . ?
C3 C2 Li1 134.3(12) . . ?
Li1 C2 Ho1 70.2(7) . . ?
Fe1 C3 H3 126.2 . . ?
C2 C3 Fe1 70.8(8) . . ?
C2 C3 H3 124.6 . . ?
C4 C3 Fe1 70.0(8) . . ?
C4 C3 C2 110.8(13) . . ?
C4 C3 H3 124.6 . . ?
Fe1 C4 H4 126.8 . . ?
C3 C4 Fe1 69.2(8) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 Fe1 69.4(8) . . ?
C5 C4 C3 107.6(14) . . ?
C5 C4 H4 126.2 . . ?
Fe1 C5 H5 125.6 . . ?
C1 C5 Fe1 69.5(7) . . ?
C1 C5 H5 126.2 . . ?
C4 C5 Fe1 70.3(8) . . ?
C4 C5 C1 107.6(12) . . ?
C4 C5 H5 126.2 . . ?
Fe1 C6 Ho1 86.5(4) . . ?
Fe1 C6 Li2 152.1(9) . . ?
C7 C6 Ho1 119.1(10) . . ?
C7 C6 Fe1 68.0(9) . . ?
C7 C6 C10 103.2(13) . . ?
C7 C6 Li2 111.9(12) . . ?
C10 C6 Ho1 116.4(10) . . ?
C10 C6 Fe1 67.1(8) . . ?
C10 C6 Li2 135.4(13) . . ?
Li2 C6 Ho1 69.0(6) . . ?
Fe1 C7 H7 125.9 . . ?
C6 C7 Fe1 72.3(8) . . ?
C6 C7 H7 123.9 . . ?
C6 C7 C8 112.2(14) . . ?
C8 C7 Fe1 69.5(8) . . ?
C8 C7 H7 123.9 . . ?
Fe1 C8 H8 125.6 . . ?
C7 C8 Fe1 69.4(8) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 Fe1 70.1(9) . . ?
C9 C8 C7 106.8(15) . . ?
C9 C8 H8 126.6 . . ?
Fe1 C9 H9 126.4 . . ?
C8 C9 Fe1 69.6(8) . . ?
C8 C9 H9 126.8 . . ?
C8 C9 C10 106.4(14) . . ?
C10 C9 Fe1 68.7(8) . . ?
C10 C9 H9 126.8 . . ?
Fe1 C10 H10 125.0 . . ?
C6 C10 Fe1 72.1(9) . . ?
C6 C10 H10 124.3 . . ?
C9 C10 Fe1 70.2(9) . . ?
C9 C10 C6 111.4(14) . . ?
C9 C10 H10 124.3 . . ?
Fe2 C11 Ho1 88.3(4) . . ?
Fe2 C11 Li1 151.8(8) . . ?
C12 C11 Ho1 116.2(8) . . ?
C12 C11 Fe2 68.7(7) . . ?
C12 C11 C15 103.8(11) . . ?
C12 C11 Li1 136.3(10) . . ?
C15 C11 Ho1 121.4(9) . . ?
C15 C11 Fe2 67.9(7) . . ?
C15 C11 Li1 108.5(11) . . ?
Li1 C11 Ho1 69.5(6) . . ?
Fe2 C12 H12 127.4 . . ?
C11 C12 Fe2 71.0(7) . . ?
C11 C12 H12 124.1 . . ?
C13 C12 Fe2 69.2(7) . . ?
C13 C12 C11 111.8(11) . . ?
C13 C12 H12 124.1 . . ?
Fe2 C13 H13 125.2 . . ?
C12 C13 Fe2 70.1(7) . . ?
C12 C13 H13 126.8 . . ?
C12 C13 C14 106.4(12) . . ?
C14 C13 Fe2 69.5(8) . . ?
C14 C13 H13 126.8 . . ?
Fe2 C14 H14 126.3 . . ?
C13 C14 Fe2 69.5(8) . . ?
C13 C14 H14 126.6 . . ?
C13 C14 C15 106.9(13) . . ?
C15 C14 Fe2 69.2(8) . . ?
C15 C14 H14 126.6 . . ?
Fe2 C15 H15 126.0 . . ?
C11 C15 Fe2 71.6(7) . . ?
C11 C15 C14 111.1(12) . . ?
C11 C15 H15 124.5 . . ?
C14 C15 Fe2 69.6(8) . . ?
C14 C15 H15 124.5 . . ?
Fe2 C16 Ho1 88.2(4) . . ?
Fe2 C16 Li2 153.1(9) . . ?
C17 C16 Ho1 121.9(9) . . ?
C17 C16 Fe2 68.1(7) . . ?
C17 C16 C20 101.7(12) . . ?
C17 C16 Li2 109.8(11) . . ?
C20 C16 Ho1 117.1(9) . . ?
C20 C16 Fe2 67.3(8) . . ?
C20 C16 Li2 136.3(11) . . ?
Li2 C16 Ho1 69.9(7) . . ?
Fe2 C17 H17 127.4 . . ?
C16 C17 Fe2 71.1(7) . . ?
C16 C17 H17 123.9 . . ?
C18 C17 Fe2 69.3(8) . . ?
C18 C17 C16 112.3(13) . . ?
C18 C17 H17 123.9 . . ?
Fe2 C18 H18 125.6 . . ?
C17 C18 Fe2 70.1(8) . . ?
C17 C18 H18 126.2 . . ?
C17 C18 C19 107.5(15) . . ?
C19 C18 Fe2 69.7(8) . . ?
C19 C18 H18 126.2 . . ?
Fe2 C19 H19 125.8 . . ?
C18 C19 Fe2 69.6(9) . . ?
C18 C19 H19 126.8 . . ?
C18 C19 C20 106.5(14) . . ?
C20 C19 Fe2 69.4(8) . . ?
C20 C19 H19 126.8 . . ?
Fe2 C20 H20 126.7 . . ?
C16 C20 Fe2 71.3(7) . . ?
C16 C20 H20 124.0 . . ?
C19 C20 Fe2 69.6(8) . . ?
C19 C20 C16 112.0(13) . . ?
C19 C20 H20 124.0 . . ?
Fe3 C21 Ho1 86.8(4) . . ?
Fe3 C21 Li1 151.7(8) . . ?
C22 C21 Ho1 118.1(9) . . ?
C22 C21 Fe3 67.6(7) . . ?
C22 C21 C25 102.3(12) . . ?
C22 C21 Li1 136.0(12) . . ?
C25 C21 Ho1 118.8(9) . . ?
C25 C21 Fe3 67.5(7) . . ?
C25 C21 Li1 111.6(11) . . ?
Li1 C21 Ho1 68.7(6) . . ?
Fe3 C22 H22 126.1 . . ?
C21 C22 Fe3 71.7(8) . . ?
C21 C22 H22 124.2 . . ?
C23 C22 Fe3 69.6(8) . . ?
C23 C22 C21 111.6(13) . . ?
C23 C22 H22 124.2 . . ?
Fe3 C23 H23 125.5 . . ?
C22 C23 Fe3 69.9(8) . . ?
C22 C23 H23 125.9 . . ?
C24 C23 Fe3 70.2(9) . . ?
C24 C23 C22 108.1(13) . . ?
C24 C23 H23 125.9 . . ?
Fe3 C24 H24 125.8 . . ?
C23 C24 Fe3 69.4(9) . . ?
C23 C24 H24 127.0 . . ?
C23 C24 C25 106.0(14) . . ?
C25 C24 Fe3 69.3(8) . . ?
C25 C24 H24 127.0 . . ?
Fe3 C25 H25 126.1 . . ?
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 86.6(4) . . ?
Fe3 C26 Li2 152.8(9) . . ?
C27 C26 Ho1 120.4(10) . . ?
C27 C26 Fe3 67.0(7) . . ?
C27 C26 C30 101.4(12) . . ?
C27 C26 Li2 112.2(11) . . ?
C30 C26 Ho1 116.0(9) . . ?
C30 C26 Fe3 66.8(7) . . ?
C30 C26 Li2 136.0(12) . . ?
Li2 C26 Ho1 70.2(6) . . ?
Fe3 C27 H27 126.1 . . ?
C26 C27 Fe3 72.3(7) . . ?
C26 C27 H27 123.7 . . ?
C28 C27 Fe3 69.5(8) . . ?
C28 C27 C26 112.7(14) . . ?
C28 C27 H27 123.7 . . ?
Fe3 C28 H28 126.1 . . ?
C27 C28 Fe3 69.4(8) . . ?
C27 C28 H28 126.3 . . ?
C29 C28 Fe3 69.7(9) . . ?
C29 C28 C27 107.4(15) . . ?
C29 C28 H28 126.3 . . ?
Fe3 C29 H29 125.4 . . ?
C28 C29 Fe3 70.3(9) . . ?
C28 C29 H29 126.3 . . ?
C28 C29 C30 107.3(15) . . ?
C30 C29 Fe3 69.5(8) . . ?
C30 C29 H29 126.3 . . ?
Fe3 C30 H30 126.4 . . ?
C26 C30 Fe3 71.9(7) . . ?
C26 C30 H30 124.4 . . ?
C29 C30 Fe3 68.9(8) . . ?
C29 C30 C26 111.2(14) . . ?
C29 C30 H30 124.4 . . ?
N2 C36 H36 116.5 . . ?
N2 C36 C37 126.9(18) . . ?
C37 C36 H36 116.5 . . ?
C36 C37 H37 121.1 . . ?
C38 C37 C36 117.8(18) . . ?
C38 C37 H37 121.1 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.6(17) . . ?
C39 C38 H38 120.7 . . ?
C38 C39 H39 120.7 . . ?
C38 C39 C40 118.6(18) . . ?
C40 C39 H39 120.7 . . ?
N2 C40 C39 124.6(16) . . ?
N2 C40 H40 117.7 . . ?
C39 C40 H40 117.7 . . ?
N1 Li1 Ho1 174.0(12) . . ?
N1 Li1 C2 120.5(11) . . ?
N1 Li1 C11 113.4(11) . . ?
N1 Li1 C21 123.8(12) . . ?
C2 Li1 Ho1 60.9(6) . . ?
C2 Li1 C11 97.4(10) . . ?
C2 Li1 C21 97.7(10) . . ?
C11 Li1 Ho1 60.7(6) . . ?
C11 Li1 C21 99.0(9) . . ?
C21 Li1 Ho1 60.4(6) . . ?
N2 Li2 Ho1 171.8(13) . . ?
N2 Li2 C6 121.8(11) . . ?
N2 Li2 C16 112.5(12) . . ?
N2 Li2 C26 125.7(11) . . ?
C6 Li2 Ho1 59.8(5) . . ?
C16 Li2 Ho1 59.7(6) . . ?
C16 Li2 C6 98.8(9) . . ?
C26 Li2 Ho1 60.3(6) . . ?
C26 Li2 C6 96.0(10) . . ?
C26 Li2 C16 96.4(10) . . ?
Fe5 Ho2 Fe4 122.56(5) . . ?
Fe5 Ho2 Fe6 117.39(5) . . ?
Fe6 Ho2 Fe4 120.05(4) . . ?
C41 Ho2 Fe4 41.3(3) . . ?
C41 Ho2 Fe5 122.8(3) . . ?
C41 Ho2 Fe6 103.3(3) . . ?
C41 Ho2 C51 84.4(4) . . ?
C41 Ho2 C66 117.3(5) . . ?
C41 Ho2 Li3 49.4(5) . . ?
C41 Ho2 Li4 128.8(5) . . ?
C46 Ho2 Fe4 40.6(3) . . ?
C46 Ho2 Fe5 106.3(3) . . ?
C46 Ho2 Fe6 121.1(3) . . ?
C46 Ho2 C41 81.9(4) . . ?
C46 Ho2 C51 119.5(4) . . ?
C46 Ho2 C66 83.7(4) . . ?
C46 Ho2 Li3 128.3(5) . . ?
C46 Ho2 Li4 49.7(6) . . ?
C51 Ho2 Fe4 105.0(3) . . ?
C51 Ho2 Fe5 41.5(3) . . ?
C51 Ho2 Fe6 119.4(3) . . ?
C51 Ho2 Li3 50.1(5) . . ?
C51 Ho2 Li4 130.0(6) . . ?
C56 Ho2 Fe4 121.2(3) . . ?
C56 Ho2 Fe5 41.4(3) . . ?
C56 Ho2 Fe6 103.3(3) . . ?
C56 Ho2 C41 153.4(4) . . ?
C56 Ho2 C46 84.1(4) . . ?
C56 Ho2 C51 82.8(4) . . ?
C56 Ho2 C61 118.2(5) . . ?
C56 Ho2 C66 83.4(4) . . ?
C56 Ho2 Li3 130.6(5) . . ?
C56 Ho2 Li4 50.3(6) . . ?
C61 Ho2 Fe4 120.7(3) . . ?
C61 Ho2 Fe5 101.6(3) . . ?
C61 Ho2 Fe6 41.5(3) . . ?
C61 Ho2 C41 82.9(5) . . ?
C61 Ho2 C46 152.1(5) . . ?
C61 Ho2 C51 82.0(5) . . ?
C61 Ho2 C66 82.7(5) . . ?
C61 Ho2 Li3 50.5(6) . . ?
C61 Ho2 Li4 131.3(6) . . ?
C66 Ho2 Fe4 103.5(3) . . ?
C66 Ho2 Fe5 119.9(3) . . ?
C66 Ho2 Fe6 41.2(3) . . ?
C66 Ho2 C51 151.4(4) . . ?
C66 Ho2 Li3 129.8(5) . . ?
C66 Ho2 Li4 51.4(6) . . ?
Li3 Ho2 Fe4 89.1(4) . . ?
Li3 Ho2 Fe5 90.1(4) . . ?
Li3 Ho2 Fe6 90.4(4) . . ?
Li3 Ho2 Li4 178.0(6) . . ?
Li4 Ho2 Fe4 89.0(5) . . ?
Li4 Ho2 Fe5 90.4(5) . . ?
Li4 Ho2 Fe6 91.1(5) . . ?
C41 Fe4 Ho2 52.2(3) . . ?
C42 Fe4 Ho2 77.3(4) . . ?
C42 Fe4 C41 40.6(5) . . ?
C42 Fe4 C43 41.0(5) . . ?
C42 Fe4 C44 68.4(6) . . ?
C42 Fe4 C45 67.1(6) . . ?
C42 Fe4 C46 118.8(5) . . ?
C42 Fe4 C49 163.7(6) . . ?
C43 Fe4 Ho2 117.2(4) . . ?
C43 Fe4 C41 69.7(5) . . ?
C43 Fe4 C46 154.7(6) . . ?
C43 Fe4 C49 125.6(6) . . ?
C44 Fe4 Ho2 119.7(4) . . ?
C44 Fe4 C41 69.9(5) . . ?
C44 Fe4 C43 40.6(6) . . ?
C44 Fe4 C46 162.4(6) . . ?
C44 Fe4 C49 107.2(6) . . ?
C45 Fe4 Ho2 80.5(4) . . ?
C45 Fe4 C41 40.6(5) . . ?
C45 Fe4 C43 68.1(6) . . ?
C45 Fe4 C44 41.1(5) . . ?
C45 Fe4 C46 124.1(5) . . ?
C45 Fe4 C49 120.7(6) . . ?
C46 Fe4 Ho2 52.2(3) . . ?
C46 Fe4 C41 104.4(5) . . ?
C47 Fe4 Ho2 81.3(4) . . ?
C47 Fe4 C41 124.4(5) . . ?
C47 Fe4 C42 108.5(6) . . ?
C47 Fe4 C43 121.2(6) . . ?
C47 Fe4 C44 155.8(6) . . ?
C47 Fe4 C45 161.7(5) . . ?
C47 Fe4 C46 40.9(5) . . ?
C47 Fe4 C49 68.7(6) . . ?
C48 Fe4 Ho2 120.7(4) . . ?
C48 Fe4 C41 162.8(6) . . ?
C48 Fe4 C42 126.3(6) . . ?
C48 Fe4 C43 107.4(6) . . ?
C48 Fe4 C44 119.5(6) . . ?
C48 Fe4 C45 155.4(6) . . ?
C48 Fe4 C46 70.7(5) . . ?
C48 Fe4 C47 41.6(5) . . ?
C48 Fe4 C49 40.9(6) . . ?
C48 Fe4 C50 68.7(6) . . ?
C49 Fe4 Ho2 117.1(4) . . ?
C49 Fe4 C41 154.3(6) . . ?
C49 Fe4 C46 70.3(5) . . ?
C50 Fe4 Ho2 77.4(4) . . ?
C50 Fe4 C41 119.2(5) . . ?
C50 Fe4 C42 154.7(5) . . ?
C50 Fe4 C43 162.7(6) . . ?
C50 Fe4 C44 125.5(6) . . ?
C50 Fe4 C45 108.1(6) . . ?
C50 Fe4 C46 41.6(5) . . ?
C50 Fe4 C47 67.8(6) . . ?
C50 Fe4 C49 40.6(5) . . ?
C51 Fe5 Ho2 53.3(3) . . ?
C52 Fe5 Ho2 78.9(4) . . ?
C52 Fe5 C51 40.2(5) . . ?
C52 Fe5 C54 67.7(6) . . ?
C52 Fe5 C56 119.9(5) . . ?
C52 Fe5 C58 124.8(6) . . ?
C52 Fe5 C60 156.2(5) . . ?
C53 Fe5 Ho2 118.8(4) . . ?
C53 Fe5 C51 70.0(5) . . ?
C53 Fe5 C52 40.6(5) . . ?
C53 Fe5 C54 41.0(5) . . ?
C53 Fe5 C56 153.7(5) . . ?
C53 Fe5 C57 118.6(5) . . ?
C53 Fe5 C58 104.6(6) . . ?
C53 Fe5 C59 124.4(6) . . ?
C53 Fe5 C60 162.8(5) . . ?
C54 Fe5 Ho2 120.6(4) . . ?
C54 Fe5 C51 70.0(5) . . ?
C54 Fe5 C56 163.8(6) . . ?
C54 Fe5 C60 127.4(6) . . ?
C55 Fe5 Ho2 82.0(4) . . ?
C55 Fe5 C51 41.7(5) . . ?
C55 Fe5 C52 66.9(6) . . ?
C55 Fe5 C53 68.4(6) . . ?
C55 Fe5 C54 40.3(5) . . ?
C55 Fe5 C56 126.6(5) . . ?
C55 Fe5 C57 164.4(5) . . ?
C55 Fe5 C58 154.1(6) . . ?
C55 Fe5 C59 120.9(6) . . ?
C55 Fe5 C60 111.1(6) . . ?
C56 Fe5 Ho2 52.6(3) . . ?
C56 Fe5 C51 105.8(4) . . ?
C57 Fe5 Ho2 82.4(4) . . ?
C57 Fe5 C51 125.0(5) . . ?
C57 Fe5 C52 108.4(6) . . ?
C57 Fe5 C54 153.6(6) . . ?
C57 Fe5 C56 41.4(5) . . ?
C57 Fe5 C58 41.0(5) . . ?
C57 Fe5 C60 66.7(5) . . ?
C58 Fe5 Ho2 121.3(4) . . ?
C58 Fe5 C51 161.6(6) . . ?
C58 Fe5 C54 118.1(6) . . ?
C58 Fe5 C56 70.8(5) . . ?
C58 Fe5 C60 68.0(5) . . ?
C59 Fe5 Ho2 116.9(4) . . ?
C59 Fe5 C51 156.0(6) . . ?
C59 Fe5 C52 162.3(6) . . ?
C59 Fe5 C54 107.2(6) . . ?
C59 Fe5 C56 69.9(5) . . ?
C59 Fe5 C57 68.2(6) . . ?
C59 Fe5 C58 41.2(5) . . ?
C59 Fe5 C60 40.1(5) . . ?
C60 Fe5 Ho2 77.4(3) . . ?
C60 Fe5 C51 121.8(5) . . ?
C60 Fe5 C56 40.6(5) . . ?
C61 Fe6 Ho2 52.2(4) . . ?
C62 Fe6 Ho2 77.5(4) . . ?
C62 Fe6 C61 40.8(5) . . ?
C62 Fe6 C63 40.0(6) . . ?
C62 Fe6 C64 67.4(7) . . ?
C62 Fe6 C66 120.4(5) . . ?
C62 Fe6 C67 110.6(6) . . ?
C62 Fe6 C70 154.6(6) . . ?
C63 Fe6 Ho2 116.7(5) . . ?
C63 Fe6 C61 69.7(6) . . ?
C63 Fe6 C64 40.8(7) . . ?
C63 Fe6 C66 154.8(6) . . ?
C63 Fe6 C67 121.7(6) . . ?
C63 Fe6 C70 163.5(6) . . ?
C64 Fe6 Ho2 120.0(6) . . ?
C64 Fe6 C61 69.9(7) . . ?
C64 Fe6 C66 162.4(7) . . ?
C65 Fe6 Ho2 81.6(4) . . ?
C65 Fe6 C61 41.5(6) . . ?
C65 Fe6 C62 67.4(6) . . ?
C65 Fe6 C63 68.4(6) . . ?
C65 Fe6 C64 40.7(6) . . ?
C65 Fe6 C66 124.7(6) . . ?
C65 Fe6 C67 163.0(6) . . ?
C65 Fe6 C68 153.9(7) . . ?
C65 Fe6 C69 119.2(7) . . ?
C65 Fe6 C70 107.1(7) . . ?
C66 Fe6 Ho2 52.9(3) . . ?
C66 Fe6 C61 105.1(5) . . ?
C67 Fe6 Ho2 81.5(4) . . ?
C67 Fe6 C61 125.6(6) . . ?
C67 Fe6 C64 155.6(7) . . ?
C67 Fe6 C66 40.4(5) . . ?
C68 Fe6 Ho2 120.4(6) . . ?
C68 Fe6 C61 163.7(7) . . ?
C68 Fe6 C62 127.6(7) . . ?
C68 Fe6 C63 108.2(7) . . ?
C68 Fe6 C64 119.6(6) . . ?
C68 Fe6 C66 69.7(7) . . ?
C68 Fe6 C67 40.9(6) . . ?
C68 Fe6 C70 68.4(7) . . ?
C69 Fe6 Ho2 117.2(5) . . ?
C69 Fe6 C61 153.6(6) . . ?
C69 Fe6 C62 163.9(6) . . ?
C69 Fe6 C63 126.1(6) . . ?
C69 Fe6 C64 107.1(8) . . ?
C69 Fe6 C66 69.5(6) . . ?
C69 Fe6 C67 67.7(6) . . ?
C69 Fe6 C68 40.5(7) . . ?
C69 Fe6 C70 41.0(6) . . ?
C70 Fe6 Ho2 77.2(4) . . ?
C70 Fe6 C61 118.3(6) . . ?
C70 Fe6 C64 125.6(7) . . ?
C70 Fe6 C66 40.8(6) . . ?
C70 Fe6 C67 67.1(6) . . ?
Fe4 C41 Ho2 86.4(4) . . ?
Fe4 C41 Li3 149.2(9) . . ?
C42 C41 Ho2 114.4(9) . . ?
C42 C41 Fe4 67.3(7) . . ?
C42 C41 Li3 139.7(11) . . ?
C45 C41 Ho2 120.8(9) . . ?
C45 C41 Fe4 67.4(7) . . ?
C45 C41 C42 103.1(12) . . ?
C45 C41 Li3 108.1(11) . . ?
Li3 C41 Ho2 69.5(6) . . ?
Fe4 C42 H42 125.5 . . ?
C41 C42 Fe4 72.0(8) . . ?
C41 C42 H42 124.4 . . ?
C43 C42 Fe4 69.7(8) . . ?
C43 C42 C41 111.3(13) . . ?
C43 C42 H42 124.4 . . ?
Fe4 C43 H43 126.2 . . ?
C42 C43 Fe4 69.4(8) . . ?
C42 C43 H43 126.3 . . ?
C44 C43 Fe4 69.7(8) . . ?
C44 C43 C42 107.4(13) . . ?
C44 C43 H43 126.3 . . ?
Fe4 C44 H44 125.7 . . ?
C43 C44 Fe4 69.7(8) . . ?
C43 C44 H44 126.7 . . ?
C43 C44 C45 106.6(13) . . ?
C45 C44 Fe4 69.4(8) . . ?
C45 C44 H44 126.7 . . ?
Fe4 C45 H45 126.0 . . ?
C41 C45 Fe4 72.0(7) . . ?
C41 C45 H45 124.2 . . ?
C44 C45 Fe4 69.5(8) . . ?
C44 C45 C41 111.6(12) . . ?
C44 C45 H45 124.2 . . ?
Fe4 C46 Ho2 87.2(4) . . ?
Fe4 C46 Li4 151.4(9) . . ?
C47 C46 Ho2 122.7(9) . . ?
C47 C46 Fe4 68.1(7) . . ?
C47 C46 C50 103.1(12) . . ?
C47 C46 Li4 109.4(11) . . ?
C50 C46 Ho2 113.9(8) . . ?
C50 C46 Fe4 67.5(7) . . ?
C50 C46 Li4 137.1(12) . . ?
Li4 C46 Ho2 70.0(7) . . ?
Fe4 C47 H47 127.2 . . ?
C46 C47 Fe4 71.1(8) . . ?
C46 C47 H47 124.4 . . ?
C46 C47 C48 111.2(13) . . ?
C48 C47 Fe4 69.0(8) . . ?
C48 C47 H47 124.4 . . ?
Fe4 C48 H48 125.3 . . ?
C47 C48 Fe4 69.4(8) . . ?
C47 C48 H48 126.6 . . ?
C49 C48 Fe4 70.3(8) . . ?
C49 C48 C47 106.8(13) . . ?
C49 C48 H48 126.6 . . ?
Fe4 C49 H49 127.5 . . ?
C48 C49 Fe4 68.8(8) . . ?
C48 C49 H49 126.3 . . ?
C50 C49 Fe4 69.0(7) . . ?
C50 C49 C48 107.4(12) . . ?
C50 C49 H49 126.3 . . ?
Fe4 C50 H50 126.1 . . ?
C46 C50 Fe4 70.8(7) . . ?
C46 C50 H50 124.3 . . ?
C49 C50 Fe4 70.4(8) . . ?
C49 C50 C46 111.4(12) . . ?
C49 C50 H50 124.3 . . ?
Fe5 C51 Ho2 85.2(4) . . ?
Fe5 C51 Li3 148.4(8) . . ?
C52 C51 Ho2 115.8(9) . . ?
C52 C51 Fe5 67.7(7) . . ?
C52 C51 C55 101.3(11) . . ?
C52 C51 Li3 139.5(11) . . ?
C55 C51 Ho2 119.4(9) . . ?
C55 C51 Fe5 66.2(7) . . ?
C55 C51 Li3 110.8(10) . . ?
Li3 C51 Ho2 68.8(6) . . ?
Fe5 C52 H52 127.1 . . ?
C51 C52 Fe5 72.1(8) . . ?
C51 C52 H52 123.4 . . ?
C53 C52 Fe5 69.1(8) . . ?
C53 C52 C51 113.2(13) . . ?
C53 C52 H52 123.4 . . ?
Fe5 C53 H53 124.4 . . ?
C52 C53 Fe5 70.3(8) . . ?
C52 C53 H53 126.7 . . ?
C52 C53 C54 106.5(13) . . ?
C54 C53 Fe5 70.3(8) . . ?
C54 C53 H53 126.7 . . ?
Fe5 C54 H54 127.5 . . ?
C53 C54 Fe5 68.7(8) . . ?
C53 C54 H54 126.5 . . ?
C55 C54 Fe5 68.8(7) . . ?
C55 C54 C53 106.9(13) . . ?
C55 C54 H54 126.5 . . ?
Fe5 C55 H55 124.6 . . ?
C51 C55 Fe5 72.1(7) . . ?
C51 C55 H55 124.0 . . ?
C54 C55 Fe5 70.9(8) . . ?
C54 C55 C51 112.1(13) . . ?
C54 C55 H55 124.0 . . ?
Fe5 C56 Ho2 86.0(4) . . ?
Fe5 C56 Li4 150.9(8) . . ?
C57 C56 Ho2 122.7(8) . . ?
C57 C56 Fe5 67.2(7) . . ?
C57 C56 Li4 111.9(11) . . ?
C60 C56 Ho2 114.2(8) . . ?
C60 C56 Fe5 68.2(7) . . ?
C60 C56 C57 101.7(11) . . ?
C60 C56 Li4 136.2(11) . . ?
Li4 C56 Ho2 69.8(6) . . ?
Fe5 C57 H57 126.5 . . ?
C56 C57 Fe5 71.3(7) . . ?
C56 C57 H57 124.0 . . ?
C58 C57 Fe5 69.7(8) . . ?
C58 C57 C56 111.9(12) . . ?
C58 C57 H57 124.0 . . ?
Fe5 C58 H58 126.3 . . ?
C57 C58 Fe5 69.2(7) . . ?
C57 C58 H58 127.2 . . ?
C57 C58 C59 105.6(13) . . ?
C59 C58 Fe5 68.8(8) . . ?
C59 C58 H58 127.2 . . ?
Fe5 C59 H59 124.7 . . ?
C58 C59 Fe5 70.0(8) . . ?
C58 C59 H59 126.0 . . ?
C60 C59 Fe5 70.9(8) . . ?
C60 C59 C58 108.0(13) . . ?
C60 C59 H59 126.0 . . ?
Fe5 C60 H60 127.8 . . ?
C56 C60 Fe5 71.3(8) . . ?
C56 C60 H60 123.6 . . ?
C59 C60 Fe5 69.1(8) . . ?
C59 C60 C56 112.7(12) . . ?
C59 C60 H60 123.6 . . ?
Fe6 C61 Ho2 86.2(5) . . ?
Fe6 C61 Li3 149.2(9) . . ?
C62 C61 Ho2 114.5(9) . . ?
C62 C61 Fe6 67.2(9) . . ?
C62 C61 C65 101.2(12) . . ?
C62 C61 Li3 139.4(12) . . ?
C65 C61 Ho2 121.1(10) . . ?
C65 C61 Fe6 65.8(9) . . ?
C65 C61 Li3 110.8(12) . . ?
Li3 C61 Ho2 69.2(6) . . ?
Fe6 C62 H62 126.1 . . ?
C61 C62 Fe6 72.0(8) . . ?
C61 C62 H62 123.5 . . ?
C63 C62 Fe6 70.0(9) . . ?
C63 C62 C61 113.0(14) . . ?
C63 C62 H62 123.5 . . ?
Fe6 C63 H63 124.9 . . ?
C62 C63 Fe6 70.0(8) . . ?
C62 C63 H63 126.3 . . ?
C62 C63 C64 107.4(15) . . ?
C64 C63 Fe6 70.4(10) . . ?
C64 C63 H63 126.3 . . ?
Fe6 C64 H64 128.0 . . ?
C63 C64 Fe6 68.9(10) . . ?
C63 C64 H64 126.8 . . ?
C65 C64 Fe6 67.8(10) . . ?
C65 C64 C63 106.4(16) . . ?
C65 C64 H64 126.8 . . ?
Fe6 C65 H65 123.4 . . ?
C61 C65 Fe6 72.6(9) . . ?
C61 C65 H65 124.1 . . ?
C64 C65 Fe6 71.4(11) . . ?
C64 C65 C61 111.9(15) . . ?
C64 C65 H65 124.1 . . ?
Fe6 C66 Ho2 86.0(4) . . ?
Fe6 C66 Li4 149.0(8) . . ?
C67 C66 Ho2 122.2(9) . . ?
C67 C66 Fe6 68.4(8) . . ?
C67 C66 C70 104.1(12) . . ?
C67 C66 Li4 109.8(11) . . ?
C70 C66 Ho2 113.0(10) . . ?
C70 C66 Fe6 68.1(8) . . ?
C70 C66 Li4 137.5(12) . . ?
Li4 C66 Ho2 68.6(6) . . ?
Fe6 C67 H67 127.5 . . ?
C66 C67 Fe6 71.1(8) . . ?
C66 C67 H67 124.6 . . ?
C68 C67 Fe6 68.4(10) . . ?
C68 C67 C66 110.7(14) . . ?
C68 C67 H67 124.6 . . ?
Fe6 C68 H68 124.8 . . ?
C67 C68 Fe6 70.7(9) . . ?
C67 C68 H68 126.5 . . ?
C69 C68 Fe6 69.6(10) . . ?
C69 C68 C67 107.1(15) . . ?
C69 C68 H68 126.5 . . ?
Fe6 C69 H69 125.4 . . ?
C68 C69 Fe6 69.9(10) . . ?
C68 C69 H69 125.8 . . ?
C68 C69 C70 108.4(15) . . ?
C70 C69 Fe6 70.6(9) . . ?
C70 C69 H69 125.8 . . ?
Fe6 C70 H70 126.8 . . ?
C66 C70 Fe6 71.1(8) . . ?
C66 C70 H70 125.2 . . ?
C69 C70 Fe6 68.5(9) . . ?
C69 C70 C66 109.6(13) . . ?
C69 C70 H70 125.2 . . ?
C71 N3 C75 120.0 . . ?
C71 N3 Li3 117.4(8) . . ?
C75 N3 Li3 122.6(8) . . ?
N3 C71 H71 120.0 . . ?
C72 C71 N3 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
N3 C75 H75 120.0 . . ?
C74 C75 N3 120.0 . . ?
C74 C75 H75 120.0 . . ?
C71A N3A Li3 117.6(12) . . ?
C75A N3A C71A 118.6(14) . . ?
C75A N3A Li3 123.7(13) . . ?
N3A C71A H71A 119.8 . . ?
N3A C71A C72A 120(2) . . ?
C72A C71A H71A 119.8 . . ?
C71A C72A H72A 120.4 . . ?
C71A C72A C73A 119(2) . . ?
C73A C72A H72A 120.4 . . ?
C72A C73A H73A 121.2 . . ?
C74A C73A C72A 117.6(17) . . ?
C74A C73A H73A 121.2 . . ?
C73A C74A H74A 120.6 . . ?
C73A C74A C75A 119(2) . . ?
C75A C74A H74A 120.6 . . ?
N3A C75A C74A 120(2) . . ?
N3A C75A H75A 119.8 . . ?
C74A C75A H75A 119.8 . . ?
C80 N4 C76 120.0 . . ?
C80 N4 Li4 123.7(8) . . ?
C76 N4 Li4 116.2(8) . . ?
N4 C80 H80 120.0 . . ?
C79 C80 N4 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C76 C77 H77 120.0 . . ?
N4 C76 H76 120.0 . . ?
C77 C76 N4 120.0 . . ?
C77 C76 H76 120.0 . . ?
C41 Li3 Ho2 61.0(6) . . ?
C41 Li3 C51 100.8(9) . . ?
C41 Li3 C61 97.8(9) . . ?
C51 Li3 Ho2 61.1(6) . . ?
C51 Li3 C61 96.2(9) . . ?
C61 Li3 Ho2 60.4(6) . . ?
N3 Li3 Ho2 178.3(11) . . ?
N3 Li3 C41 118.2(10) . . ?
N3 Li3 C51 120.5(10) . . ?
N3 Li3 C61 118.7(11) . . ?
N3A Li3 Ho2 178.3(11) . . ?
N3A Li3 C41 118.2(10) . . ?
N3A Li3 C51 120.5(10) . . ?
N3A Li3 C61 118.7(11) . . ?
C46 Li4 Ho2 60.3(6) . . ?
C46 Li4 C56 98.7(10) . . ?
C46 Li4 C66 97.2(9) . . ?
C56 Li4 Ho2 59.9(6) . . ?
C56 Li4 C66 96.0(9) . . ?
C66 Li4 Ho2 60.0(6) . . ?
N4 Li4 Ho2 174.6(12) . . ?
N4 Li4 C46 117.7(11) . . ?
N4 Li4 C56 116.7(11) . . ?
N4 Li4 C66 125.3(12) . . ?
C81 N5 Li5 125.0(12) . . ?
C85 N5 C81 114.4(13) . . ?
C85 N5 Li5 118.3(12) . . ?
C86 N6 Li5 116.5(14) . . ?
C90 N6 C86 116.3(15) . . ?
C90 N6 Li5 127.2(13) . . ?
C91 N7 Li5 120.8(15) . . ?
C95 N7 C91 117.2(18) . . ?
C95 N7 Li5 121.3(16) . . ?
C96 N8 Li5 119.4(13) . . ?
C100 N8 C96 116.8(14) . . ?
C100 N8 Li5 121.0(14) . . ?
N5 C81 H81 117.5 . . ?
N5 C81 C82 125.0(15) . . ?
C82 C81 H81 117.5 . . ?
C81 C82 H82 121.5 . . ?
C83 C82 C81 117.0(15) . . ?
C83 C82 H82 121.5 . . ?
C82 C83 H83 120.2 . . ?
C82 C83 C84 119.6(15) . . ?
C84 C83 H83 120.2 . . ?
C83 C84 H84 120.7 . . ?
C85 C84 C83 118.5(15) . . ?
C85 C84 H84 120.7 . . ?
N5 C85 C84 125.3(15) . . ?
N5 C85 H85 117.3 . . ?
C84 C85 H85 117.3 . . ?
N6 C86 H86 118.8 . . ?
N6 C86 C87 122.4(16) . . ?
C87 C86 H86 118.8 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 C86 120.0(16) . . ?
C88 C87 H87 120.0 . . ?
C87 C88 H88 120.5 . . ?
C87 C88 C89 119.1(18) . . ?
C89 C88 H88 120.5 . . ?
C88 C89 H89 120.9 . . ?
C90 C89 C88 118.2(18) . . ?
C90 C89 H89 120.9 . . ?
N6 C90 C89 124.1(16) . . ?
N6 C90 H90 118.0 . . ?
C89 C90 H90 118.0 . . ?
N7 C91 H91 120.1 . . ?
N7 C91 C92 120(2) . . ?
C92 C91 H91 120.1 . . ?
C91 C92 H92 120.1 . . ?
C93 C92 C91 120(2) . . ?
C93 C92 H92 120.1 . . ?
C92 C93 H93 120.6 . . ?
C94 C93 C92 119(2) . . ?
C94 C93 H93 120.6 . . ?
C93 C94 H94 119.7 . . ?
C93 C94 C95 121(2) . . ?
C95 C94 H94 119.7 . . ?
N7 C95 C94 124(2) . . ?
N7 C95 H95 118.0 . . ?
C94 C95 H95 118.0 . . ?
N8 C96 H96 117.7 . . ?
N8 C96 C97 124.6(14) . . ?
C97 C96 H96 117.7 . . ?
C96 C97 H97 120.7 . . ?
C96 C97 C98 118.6(15) . . ?
C98 C97 H97 120.7 . . ?
C97 C98 H98 121.3 . . ?
C97 C98 C99 117.5(16) . . ?
C99 C98 H98 121.3 . . ?
C98 C99 H99 120.5 . . ?
C100 C99 C98 119.1(14) . . ?
C100 C99 H99 120.5 . . ?
N8 C100 C99 123.4(15) . . ?
N8 C100 H100 118.3 . . ?
C99 C100 H100 118.3 . . ?
N5 Li5 N7 105.4(12) . . ?
N6 Li5 N5 104.3(12) . . ?
N6 Li5 N7 101.7(13) . . ?
N8 Li5 N5 117.0(14) . . ?
N8 Li5 N6 122.5(14) . . ?
N8 Li5 N7 103.5(12) . . ?
C101 N9 Li6 122.4(12) . . ?
C105 N9 C101 116.4(12) . . ?
C105 N9 Li6 119.5(12) . . ?
C106 N10 C110 116.2(13) . . ?
C106 N10 Li6 129.7(12) . . ?
C110 N10 Li6 113.7(12) . . ?
C111 N11 C115 115.6(13) . . ?
C111 N11 Li6 124.6(12) . . ?
C115 N11 Li6 119.8(13) . . ?
C120 N12 C116 120.0 . . ?
C120 N12 Li6 115.7(12) . . ?
C116 N12 Li6 124.3(12) . . ?
N12 C120 H120 120.0 . . ?
C119 C120 N12 120.0 . . ?
C119 C120 H120 120.0 . . ?
C120 C119 H119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C118 C119 H119 120.0 . . ?
C119 C118 H118 120.0 . . ?
C117 C118 C119 120.0 . . ?
C117 C118 H118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C118 C117 C116 120.0 . . ?
C116 C117 H117 120.0 . . ?
N12 C116 H116 120.0 . . ?
C117 C116 N12 120.0 . . ?
C117 C116 H116 120.0 . . ?
N9 C101 H101 118.3 . . ?
N9 C101 C102 123.4(13) . . ?
C102 C101 H101 118.3 . . ?
C101 C102 H102 120.9 . . ?
C103 C102 C101 118.1(13) . . ?
C103 C102 H102 120.9 . . ?
C102 C103 H103 119.8 . . ?
C102 C103 C104 120.3(14) . . ?
C104 C103 H103 119.8 . . ?
C103 C104 H104 121.1 . . ?
C105 C104 C103 117.8(14) . . ?
C105 C104 H104 121.1 . . ?
N9 C105 C104 123.8(14) . . ?
N9 C105 H105 118.1 . . ?
C104 C105 H105 118.1 . . ?
N10 C106 H106 118.1 . . ?
N10 C106 C107 123.7(14) . . ?
C107 C106 H106 118.1 . . ?
C106 C107 H107 120.4 . . ?
C108 C107 C106 119.1(14) . . ?
C108 C107 H107 120.4 . . ?
C107 C108 H108 120.5 . . ?
C109 C108 C107 118.9(13) . . ?
C109 C108 H108 120.5 . . ?
C108 C109 H109 121.3 . . ?
C108 C109 C110 117.3(13) . . ?
C110 C109 H109 121.3 . . ?
N10 C110 C109 124.6(13) . . ?
N10 C110 H110 117.7 . . ?
C109 C110 H110 117.7 . . ?
N11 C111 H111 118.0 . . ?
N11 C111 C112 124.0(13) . . ?
C112 C111 H111 118.0 . . ?
C111 C112 H112 120.9 . . ?
C113 C112 C111 118.2(14) . . ?
C113 C112 H112 120.9 . . ?
C112 C113 H113 119.9 . . ?
C112 C113 C114 120.1(15) . . ?
C114 C113 H113 119.9 . . ?
C113 C114 H114 121.4 . . ?
C115 C114 C113 117.1(14) . . ?
C115 C114 H114 121.4 . . ?
N11 C115 C114 125.0(14) . . ?
N11 C115 H115 117.5 . . ?
C114 C115 H115 117.5 . . ?
N9 Li6 N11 105.7(12) . . ?
N10 Li6 N9 109.1(12) . . ?
N10 Li6 N11 120.1(13) . . ?
N10 Li6 N12 108.0(13) . . ?
N12 Li6 N9 109.8(12) . . ?
N12 Li6 N11 103.9(13) . . ?
C122 C121 H121 120.0 . . ?
C122 C121 N13 120.0 . . ?
N13 C121 H121 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 120.0 . . ?
C123 C124 C125 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 H125 120.0 . . ?
N13 C125 C124 120.0 . . ?
N13 C125 H125 120.0 . . ?
C125 N13 C121 120.0 . . ?
C126 C127 H127 120.0 . . ?
C126 C127 C130 120.0 . . ?
C130 C127 H127 120.0 . . ?
C127 C126 H126 120.0 . . ?
C127 C126 N14 120.0 . . ?
N14 C126 H126 120.0 . . ?
C128 N14 C126 120.0 . . ?
N14 C128 H128 120.0 . . ?
N14 C128 C129 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 H129 120.0 . . ?
C128 C129 C130 120.0 . . ?
C130 C129 H129 120.0 . . ?
C127 C130 H130 120.0 . . ?
C129 C130 C127 120.0 . . ?
C129 C130 H130 120.0 . . ?

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 C2 C3 Fe1 74.1(7) . . . . ?
Ho1 C2 C3 C4 132.8(10) . . . . ?
Ho1 C6 C7 Fe1 -72.5(8) . . . . ?
Ho1 C6 C7 C8 -130.7(11) . . . . ?
Ho1 C6 C10 Fe1 73.5(8) . . . . ?
Ho1 C6 C10 C9 132.8(10) . . . . ?
Ho1 C11 C12 Fe2 76.8(6) . . . . ?
Ho1 C11 C12 C13 133.9(9) . . . . ?
Ho1 C11 C15 Fe2 -73.3(7) . . . . ?
Ho1 C11 C15 C14 -131.9(10) . . . . ?
Ho1 C16 C17 Fe2 -73.1(8) . . . . ?
Ho1 C16 C17 C18 -130.3(11) . . . . ?
Ho1 C16 C20 Fe2 75.4(7) . . . . ?
Ho1 C16 C20 C19 133.2(10) . . . . ?
Ho1 C21 C22 Fe3 73.2(7) . . . . ?
Ho1 C21 C22 C23 131.5(10) . . . . ?
Ho1 C21 C25 Fe3 -72.7(7) . . . . ?
Ho1 C21 C25 C24 -131.0(10) . . . . ?
Ho1 C26 C27 Fe3 -71.1(8) . . . . ?
Ho1 C26 C27 C28 -129.0(11) . . . . ?
Ho1 C26 C30 Fe3 73.6(7) . . . . ?
Ho1 C26 C30 C29 131.4(10) . . . . ?
Fe1 C1 C2 Ho1 -72.2(8) . . . . ?
Fe1 C1 C2 C3 58.7(8) . . . . ?
Fe1 C1 C2 Li1 -151.7(10) . . . . ?
Fe1 C1 C5 C4 -60.3(10) . . . . ?
Fe1 C2 C3 C4 58.7(10) . . . . ?
Fe1 C3 C4 C5 58.9(10) . . . . ?
Fe1 C4 C5 C1 59.7(9) . . . . ?
Fe1 C6 C7 C8 -58.2(10) . . . . ?
Fe1 C6 C10 C9 59.3(10) . . . . ?
Fe1 C7 C8 C9 -60.4(10) . . . . ?
Fe1 C8 C9 C10 -59.1(9) . . . . ?
Fe1 C9 C10 C6 -60.5(10) . . . . ?
Fe2 C11 C12 C13 57.1(9) . . . . ?
Fe2 C11 C15 C14 -58.5(9) . . . . ?
Fe2 C12 C13 C14 60.3(9) . . . . ?
Fe2 C13 C14 C15 59.4(9) . . . . ?
Fe2 C14 C15 C11 59.7(9) . . . . ?
Fe2 C16 C17 C18 -57.1(10) . . . . ?
Fe2 C16 C20 C19 57.8(10) . . . . ?
Fe2 C17 C18 C19 -59.9(10) . . . . ?
Fe2 C18 C19 C20 -59.9(9) . . . . ?
Fe2 C19 C20 C16 -58.8(9) . . . . ?
Fe3 C21 C22 C23 58.3(9) . . . . ?
Fe3 C21 C25 C24 -58.3(10) . . . . ?
Fe3 C22 C23 C24 60.0(10) . . . . ?
Fe3 C23 C24 C25 60.0(9) . . . . ?
Fe3 C24 C25 C21 59.4(9) . . . . ?
Fe3 C26 C27 C28 -57.9(10) . . . . ?
Fe3 C26 C30 C29 57.8(10) . . . . ?
Fe3 C27 C28 C29 -59.6(10) . . . . ?
Fe3 C28 C29 C30 -59.9(10) . . . . ?
Fe3 C29 C30 C26 -59.6(10) . . . . ?
N1 C35 C34 C33 0.0 . . . . ?
C35 N1 C31 C32 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C33 C32 C31 N1 0.0 . . . . ?
C31 N1 C35 C34 0.0 . . . . ?
N2 C36 C37 C38 -1(3) . . . . ?
C1 C2 C3 Fe1 -59.2(8) . . . . ?
C1 C2 C3 C4 -0.4(15) . . . . ?
C2 C1 C5 Fe1 59.0(9) . . . . ?
C2 C1 C5 C4 -1.2(15) . . . . ?
C2 C3 C4 Fe1 -59.2(9) . . . . ?
C2 C3 C4 C5 -0.3(16) . . . . ?
C3 C4 C5 Fe1 -58.8(10) . . . . ?
C3 C4 C5 C1 0.9(15) . . . . ?
C5 C1 C2 Ho1 -129.9(10) . . . . ?
C5 C1 C2 Fe1 -57.7(9) . . . . ?
C5 C1 C2 C3 1.0(14) . . . . ?
C5 C1 C2 Li1 150.6(11) . . . . ?
C6 C7 C8 Fe1 59.8(11) . . . . ?
C6 C7 C8 C9 -0.5(17) . . . . ?
C7 C6 C10 Fe1 -58.9(9) . . . . ?
C7 C6 C10 C9 0.5(15) . . . . ?
C7 C8 C9 Fe1 59.9(10) . . . . ?
C7 C8 C9 C10 0.8(16) . . . . ?
C8 C9 C10 Fe1 59.7(10) . . . . ?
C8 C9 C10 C6 -0.8(16) . . . . ?
C10 C6 C7 Fe1 58.2(9) . . . . ?
C10 C6 C7 C8 0.0(16) . . . . ?
C11 C12 C13 Fe2 -58.1(9) . . . . ?
C11 C12 C13 C14 2.2(14) . . . . ?
C12 C11 C15 Fe2 59.7(8) . . . . ?
C12 C11 C15 C14 1.2(14) . . . . ?
C12 C13 C14 Fe2 -60.8(9) . . . . ?
C12 C13 C14 C15 -1.4(15) . . . . ?
C13 C14 C15 Fe2 -59.6(9) . . . . ?
C13 C14 C15 C11 0.1(15) . . . . ?
C15 C11 C12 Fe2 -59.2(8) . . . . ?
C15 C11 C12 C13 -2.1(13) . . . . ?
C16 C17 C18 Fe2 58.1(10) . . . . ?
C16 C17 C18 C19 -1.7(16) . . . . ?
C17 C16 C20 Fe2 -60.0(8) . . . . ?
C17 C16 C20 C19 -2.2(14) . . . . ?
C17 C18 C19 Fe2 60.1(10) . . . . ?
C17 C18 C19 C20 0.2(15) . . . . ?
C18 C19 C20 Fe2 60.1(10) . . . . ?
C18 C19 C20 C16 1.3(15) . . . . ?
C20 C16 C17 Fe2 59.5(8) . . . . ?
C20 C16 C17 C18 2.4(15) . . . . ?
C21 C22 C23 Fe3 -59.6(9) . . . . ?
C21 C22 C23 C24 0.5(15) . . . . ?
C22 C21 C25 Fe3 59.2(8) . . . . ?
C22 C21 C25 C24 0.9(15) . . . . ?
C22 C23 C24 Fe3 -59.9(9) . . . . ?
C22 C23 C24 C25 0.1(16) . . . . ?
C23 C24 C25 Fe3 -60.1(10) . . . . ?
C23 C24 C25 C21 -0.7(16) . . . . ?
C25 C21 C22 Fe3 -59.1(8) . . . . ?
C25 C21 C22 C23 -0.8(14) . . . . ?
C26 C27 C28 Fe3 59.5(10) . . . . ?
C26 C27 C28 C29 -0.1(17) . . . . ?
C27 C26 C30 Fe3 -58.7(8) . . . . ?
C27 C26 C30 C29 -0.9(14) . . . . ?
C27 C28 C29 Fe3 59.4(10) . . . . ?
C27 C28 C29 C30 -0.5(17) . . . . ?
C28 C29 C30 Fe3 60.4(10) . . . . ?
C28 C29 C30 C26 0.9(17) . . . . ?
C30 C26 C27 Fe3 58.5(8) . . . . ?
C30 C26 C27 C28 0.6(15) . . . . ?
C36 N2 C40 C39 4(2) . . . . ?
C36 C37 C38 C39 2(3) . . . . ?
C37 C38 C39 C40 0(3) . . . . ?
C38 C39 C40 N2 -3(3) . . . . ?
C40 N2 C36 C37 -2(2) . . . . ?
Li1 N1 C35 C34 177.7(10) . . . . ?
Li1 N1 C31 C32 -177.8(9) . . . . ?
Li1 C2 C3 Fe1 161.7(14) . . . . ?
Li1 C2 C3 C4 -139.6(14) . . . . ?
Li1 C11 C12 Fe2 163.9(14) . . . . ?
Li1 C11 C12 C13 -139.0(14) . . . . ?
Li1 C11 C15 Fe2 -150.1(8) . . . . ?
Li1 C11 C15 C14 151.4(11) . . . . ?
Li1 C21 C22 Fe3 160.9(14) . . . . ?
Li1 C21 C22 C23 -140.8(14) . . . . ?
Li1 C21 C25 Fe3 -149.4(9) . . . . ?
Li1 C21 C25 C24 152.2(11) . . . . ?
Li2 N2 C36 C37 177.3(14) . . . . ?
Li2 N2 C40 C39 -175.2(15) . . . . ?
Li2 C6 C7 Fe1 -149.9(9) . . . . ?
Li2 C6 C7 C8 151.9(11) . . . . ?
Li2 C6 C10 Fe1 159.6(15) . . . . ?
Li2 C6 C10 C9 -141.0(15) . . . . ?
Li2 C16 C17 Fe2 -151.3(9) . . . . ?
Li2 C16 C17 C18 151.6(11) . . . . ?
Li2 C16 C20 Fe2 164.1(14) . . . . ?
Li2 C16 C20 C19 -138.1(14) . . . . ?
Li2 C26 C27 Fe3 -150.5(10) . . . . ?
Li2 C26 C27 C28 151.6(12) . . . . ?
Li2 C26 C30 Fe3 161.5(14) . . . . ?
Li2 C26 C30 C29 -140.7(13) . . . . ?
Ho2 C41 C42 Fe4 74.8(7) . . . . ?
Ho2 C41 C42 C43 133.5(9) . . . . ?
Ho2 C41 C45 Fe4 -71.0(8) . . . . ?
Ho2 C41 C45 C44 -129.3(10) . . . . ?
Ho2 C46 C47 Fe4 -71.3(8) . . . . ?
Ho2 C46 C47 C48 -128.7(10) . . . . ?
Ho2 C46 C50 Fe4 76.1(7) . . . . ?
Ho2 C46 C50 C49 135.0(9) . . . . ?
Ho2 C51 C52 Fe5 72.6(7) . . . . ?
Ho2 C51 C52 C53 129.5(10) . . . . ?
Ho2 C51 C55 Fe5 -69.3(7) . . . . ?
Ho2 C51 C55 C54 -129.1(11) . . . . ?
Ho2 C56 C57 Fe5 -69.0(8) . . . . ?
Ho2 C56 C57 C58 -127.0(11) . . . . ?
Ho2 C56 C60 Fe5 74.8(6) . . . . ?
Ho2 C56 C60 C59 131.4(10) . . . . ?
Ho2 C61 C62 Fe6 74.4(8) . . . . ?
Ho2 C61 C62 C63 132.5(12) . . . . ?
Ho2 C61 C65 Fe6 -69.3(9) . . . . ?
Ho2 C61 C65 C64 -130.2(14) . . . . ?
Ho2 C66 C67 Fe6 -70.2(8) . . . . ?
Ho2 C66 C67 C68 -127.2(13) . . . . ?
Ho2 C66 C70 Fe6 75.3(7) . . . . ?
Ho2 C66 C70 C69 133.1(12) . . . . ?
Fe4 C41 C42 C43 58.8(9) . . . . ?
Fe4 C41 C45 C44 -58.3(9) . . . . ?
Fe4 C42 C43 C44 59.5(10) . . . . ?
Fe4 C43 C44 C45 59.9(9) . . . . ?
Fe4 C44 C45 C41 59.8(9) . . . . ?
Fe4 C46 C47 C48 -57.4(9) . . . . ?
Fe4 C46 C50 C49 58.9(9) . . . . ?
Fe4 C47 C48 C49 -60.7(9) . . . . ?
Fe4 C48 C49 C50 -58.3(9) . . . . ?
Fe4 C49 C50 C46 -59.1(9) . . . . ?
Fe5 C51 C52 C53 56.9(10) . . . . ?
Fe5 C51 C55 C54 -59.9(10) . . . . ?
Fe5 C52 C53 C54 61.3(10) . . . . ?
Fe5 C53 C54 C55 58.4(10) . . . . ?
Fe5 C54 C55 C51 60.6(9) . . . . ?
Fe5 C56 C57 C58 -58.0(10) . . . . ?
Fe5 C56 C60 C59 56.6(10) . . . . ?
Fe5 C57 C58 C59 -59.6(10) . . . . ?
Fe5 C58 C59 C60 -61.0(10) . . . . ?
Fe5 C59 C60 C56 -57.8(10) . . . . ?
Fe6 C61 C62 C63 58.1(12) . . . . ?
Fe6 C61 C65 C64 -61.0(14) . . . . ?
Fe6 C62 C63 C64 60.7(13) . . . . ?
Fe6 C63 C64 C65 57.6(13) . . . . ?
Fe6 C64 C65 C61 61.7(12) . . . . ?
Fe6 C66 C67 C68 -57.0(12) . . . . ?
Fe6 C66 C70 C69 57.8(12) . . . . ?
Fe6 C67 C68 C69 -60.5(13) . . . . ?
Fe6 C68 C69 C70 -60.3(13) . . . . ?
Fe6 C69 C70 C66 -59.4(11) . . . . ?
C41 C42 C43 Fe4 -60.2(9) . . . . ?
C41 C42 C43 C44 -0.6(15) . . . . ?
C42 C41 C45 Fe4 58.3(8) . . . . ?
C42 C41 C45 C44 0.0(14) . . . . ?
C42 C43 C44 Fe4 -59.3(9) . . . . ?
C42 C43 C44 C45 0.6(15) . . . . ?
C43 C44 C45 Fe4 -60.1(9) . . . . ?
C43 C44 C45 C41 -0.4(15) . . . . ?
C45 C41 C42 Fe4 -58.4(8) . . . . ?
C45 C41 C42 C43 0.4(14) . . . . ?
C46 C47 C48 Fe4 58.6(9) . . . . ?
C46 C47 C48 C49 -2.1(16) . . . . ?
C47 C46 C50 Fe4 -59.2(8) . . . . ?
C47 C46 C50 C49 -0.3(14) . . . . ?
C47 C48 C49 Fe4 60.1(9) . . . . ?
C47 C48 C49 C50 1.8(15) . . . . ?
C48 C49 C50 Fe4 58.2(10) . . . . ?
C48 C49 C50 C46 -0.9(15) . . . . ?
C50 C46 C47 Fe4 58.9(8) . . . . ?
C50 C46 C47 C48 1.5(14) . . . . ?
C51 C52 C53 Fe5 -58.6(10) . . . . ?
C51 C52 C53 C54 2.7(16) . . . . ?
C52 C51 C55 Fe5 59.2(8) . . . . ?
C52 C51 C55 C54 -0.7(14) . . . . ?
C52 C53 C54 Fe5 -61.3(9) . . . . ?
C52 C53 C54 C55 -2.9(16) . . . . ?
C53 C54 C55 Fe5 -58.3(10) . . . . ?
C53 C54 C55 C51 2.3(16) . . . . ?
C55 C51 C52 Fe5 -58.2(8) . . . . ?
C55 C51 C52 C53 -1.3(15) . . . . ?
C56 C57 C58 Fe5 58.9(9) . . . . ?
C56 C57 C58 C59 -0.6(16) . . . . ?
C57 C56 C60 Fe5 -59.4(8) . . . . ?
C57 C56 C60 C59 -2.9(15) . . . . ?
C57 C58 C59 Fe5 59.8(9) . . . . ?
C57 C58 C59 C60 -1.2(16) . . . . ?
C58 C59 C60 Fe5 60.5(10) . . . . ?
C58 C59 C60 C56 2.7(17) . . . . ?
C60 C56 C57 Fe5 60.1(8) . . . . ?
C60 C56 C57 C58 2.1(14) . . . . ?
C61 C62 C63 Fe6 -59.3(11) . . . . ?
C61 C62 C63 C64 1.4(19) . . . . ?
C62 C61 C65 Fe6 58.5(9) . . . . ?
C62 C61 C65 C64 -2.4(19) . . . . ?
C62 C63 C64 Fe6 -60.5(11) . . . . ?
C62 C63 C64 C65 -3(2) . . . . ?
C63 C64 C65 Fe6 -58.3(13) . . . . ?
C63 C64 C65 C61 3(2) . . . . ?
C65 C61 C62 Fe6 -57.6(10) . . . . ?
C65 C61 C62 C63 0.6(17) . . . . ?
C66 C67 C68 Fe6 58.5(11) . . . . ?
C66 C67 C68 C69 -2(2) . . . . ?
C67 C66 C70 Fe6 -59.4(10) . . . . ?
C67 C66 C70 C69 -1.6(17) . . . . ?
C67 C68 C69 Fe6 61.2(12) . . . . ?
C67 C68 C69 C70 1(2) . . . . ?
C68 C69 C70 Fe6 59.9(13) . . . . ?
C68 C69 C70 C66 0(2) . . . . ?
C70 C66 C67 Fe6 59.1(10) . . . . ?
C70 C66 C67 C68 2.1(17) . . . . ?
N3 C71 C72 C73 0.0 . . . . ?
C71 N3 C75 C74 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 N3 0.0 . . . . ?
C75 N3 C71 C72 0.0 . . . . ?
N3A C71A C72A C73A -12(7) . . . . ?
C71A N3A C75A C74A -4(5) . . . . ?
C71A C72A C73A C74A 24(6) . . . . ?
C72A C73A C74A C75A -26(6) . . . . ?
C73A C74A C75A N3A 16(6) . . . . ?
C75A N3A C71A C72A 2(6) . . . . ?
N4 C80 C79 C78 0.0 . . . . ?
C80 N4 C76 C77 0.0 . . . . ?
C80 C79 C78 C77 0.0 . . . . ?
C79 C78 C77 C76 0.0 . . . . ?
C78 C77 C76 N4 0.0 . . . . ?
C76 N4 C80 C79 0.0 . . . . ?
Li3 C41 C42 Fe4 161.3(16) . . . . ?
Li3 C41 C42 C43 -139.9(15) . . . . ?
Li3 C41 C45 Fe4 -147.5(9) . . . . ?
Li3 C41 C45 C44 154.2(10) . . . . ?
Li3 C51 C52 Fe5 159.6(15) . . . . ?
Li3 C51 C52 C53 -143.5(14) . . . . ?
Li3 C51 C55 Fe5 -145.9(9) . . . . ?
Li3 C51 C55 C54 154.2(11) . . . . ?
Li3 C61 C62 Fe6 160.4(16) . . . . ?
Li3 C61 C62 C63 -141.5(16) . . . . ?
Li3 C61 C65 Fe6 -146.8(9) . . . . ?
Li3 C61 C65 C64 152.2(14) . . . . ?
Li3 N3 C71 C72 -178.1(9) . . . . ?
Li3 N3 C75 C74 178.0(10) . . . . ?
Li3 N3A C71A C72A -175(4) . . . . ?
Li3 N3A C75A C74A 173(3) . . . . ?
Li4 C46 C47 Fe4 -149.5(9) . . . . ?
Li4 C46 C47 C48 153.1(11) . . . . ?
Li4 C46 C50 Fe4 161.9(14) . . . . ?
Li4 C46 C50 C49 -139.2(14) . . . . ?
Li4 C56 C57 Fe5 -148.5(9) . . . . ?
Li4 C56 C57 C58 153.5(11) . . . . ?
Li4 C56 C60 Fe5 160.4(14) . . . . ?
Li4 C56 C60 C59 -143.0(14) . . . . ?
Li4 C66 C67 Fe6 -146.8(9) . . . . ?
Li4 C66 C67 C68 156.2(13) . . . . ?
Li4 C66 C70 Fe6 158.2(15) . . . . ?
Li4 C66 C70 C69 -144.0(15) . . . . ?
Li4 N4 C80 C79 176.7(10) . . . . ?
Li4 N4 C76 C77 -176.9(9) . . . . ?
N5 C81 C82 C83 -2(2) . . . . ?
N6 C86 C87 C88 0(3) . . . . ?
N7 C91 C92 C93 1(3) . . . . ?
N8 C96 C97 C98 1(2) . . . . ?
C81 N5 C85 C84 -2(2) . . . . ?
C81 C82 C83 C84 2(2) . . . . ?
C82 C83 C84 C85 -2(2) . . . . ?
C83 C84 C85 N5 2(2) . . . . ?
C85 N5 C81 C82 2(2) . . . . ?
C86 N6 C90 C89 -1(3) . . . . ?
C86 C87 C88 C89 2(3) . . . . ?
C87 C88 C89 C90 -2(3) . . . . ?
C88 C89 C90 N6 2(3) . . . . ?
C90 N6 C86 C87 0(2) . . . . ?
C91 N7 C95 C94 1(3) . . . . ?
C91 C92 C93 C94 0(3) . . . . ?
C92 C93 C94 C95 -1(3) . . . . ?
C93 C94 C95 N7 1(3) . . . . ?
C95 N7 C91 C92 -2(3) . . . . ?
C96 N8 C100 C99 0(2) . . . . ?
C96 C97 C98 C99 -2(2) . . . . ?
C97 C98 C99 C100 2(2) . . . . ?
C98 C99 C100 N8 -1(2) . . . . ?
C100 N8 C96 C97 1(2) . . . . ?
Li5 N5 C81 C82 -160.6(15) . . . . ?
Li5 N5 C85 C84 161.8(15) . . . . ?
Li5 N6 C86 C87 179.0(15) . . . . ?
Li5 N6 C90 C89 -179.5(17) . . . . ?
Li5 N7 C91 C92 -172.3(16) . . . . ?
Li5 N7 C95 C94 171.2(18) . . . . ?
Li5 N8 C96 C97 -160.4(15) . . . . ?
Li5 N8 C100 C99 160.3(15) . . . . ?
N9 C101 C102 C103 -1(2) . . . . ?
N10 C106 C107 C108 2(2) . . . . ?
N11 C111 C112 C113 1(2) . . . . ?
N12 C120 C119 C118 0.0 . . . . ?
C120 N12 C116 C117 0.0 . . . . ?
C120 C119 C118 C117 0.0 . . . . ?
C119 C118 C117 C116 0.0 . . . . ?
C118 C117 C116 N12 0.0 . . . . ?
C116 N12 C120 C119 0.0 . . . . ?
C101 N9 C105 C104 -2(2) . . . . ?
C101 C102 C103 C104 2(2) . . . . ?
C102 C103 C104 C105 -3(2) . . . . ?
C103 C104 C105 N9 3(2) . . . . ?
C105 N9 C101 C102 1(2) . . . . ?
C106 N10 C110 C109 1(2) . . . . ?
C106 C107 C108 C109 1(2) . . . . ?
C107 C108 C109 C110 -3(2) . . . . ?
C108 C109 C110 N10 2(2) . . . . ?
C110 N10 C106 C107 -2(2) . . . . ?
C111 N11 C115 C114 -2(3) . . . . ?
C111 C112 C113 C114 -1(2) . . . . ?
C112 C113 C114 C115 0(2) . . . . ?
C113 C114 C115 N11 2(3) . . . . ?
C115 N11 C111 C112 1(2) . . . . ?
Li6 N9 C101 C102 -163.8(14) . . . . ?
Li6 N9 C105 C104 163.6(13) . . . . ?
Li6 N10 C106 C107 169.0(16) . . . . ?
Li6 N10 C110 C109 -172.2(14) . . . . ?
Li6 N11 C111 C112 177.3(13) . . . . ?
Li6 N11 C115 C114 -179.0(16) . . . . ?
Li6 N12 C120 C119 -179.4(13) . . . . ?
Li6 N12 C116 C117 179.3(15) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C121 N13 C125 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 N13 0.0 . . . . ?
C124 C125 N13 C121 0.0 . . . . ?
N13 C121 C122 C123 0.0 . . . . ?
C127 C126 N14 C128 0.0 . . . . ?
C126 C127 C130 C129 0.0 . . . . ?
C126 N14 C128 C129 0.0 . . . . ?
N14 C128 C129 C130 0.0 . . . . ?
C128 C129 C130 C127 0.0 . . . . ?
C130 C127 C126 N14 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT411_mntpl058            
;
PROBLEM: Short Inter H...H Contact  H119     ..H71A     .       0.90 Ang.  
RESPONSE: Elongated thermal ellipsoids on [N3,C71-C75] group suggested
disorder which was modeled between two positions with an occupancy 
ratio of 0.67:0.33. Also, the [N12, C116-C120] group showed unusual 
thermal ellipsoids suggesting disorder. But our trials to model 
the latter resulted in unstable refinement. Appropriate
restraints were used to keep the bond distances, angles, and
thermal ellipsoids reasonably meaningful. The Hydrogen H119 from the
latter group, shows short contact to H71a from the minor disorder 
component of the former group.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tl061
_database_code_depnum_ccdc_archive 'CCDC 1986815'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;TAMU
United States of America
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2018-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H40 Fe3 Li2 Lu O2, C16 H32 Li O4'
_chemical_formula_sum            'C54 H72 Fe3 Li3 Lu O6'
_chemical_formula_weight         1180.45
_chemical_melting_point          ?
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'
Lu Lu -0.4720 5.8584 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.4149(16)
_cell_length_b                   63.246(9)
_cell_length_c                   13.7430(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.282(4)
_cell_angle_gamma                90
_cell_volume                     9914(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      30.276
_cell_measurement_theta_min      2.405
_shelx_estimated_absorpt_T_max   0.723
_shelx_estimated_absorpt_T_min   0.440
_exptl_absorpt_coefficient_mu    2.884
_exptl_absorpt_correction_T_max  0.2986
_exptl_absorpt_correction_T_min  0.1648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1336 before and 0.0891 after correction. The Ratio of minimum to maximum transmission is 0.5519. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       75
_diffrn_reflns_limit_k_min       -75
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            99358
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.189
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14209
_reflns_number_total             15843
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1221
_refine_ls_number_reflns         15843
_refine_ls_number_restraints     661
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+306.4883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1603
_refine_special_details          ?
_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
 O8-C92 \\sim O8-C92A \\sim O8-C89A \\sim O8-C89
 with sigma of 0.01
 C92A-C91 \\sim C92-C91 \\sim C90-C89A \\sim C90-C89
 with sigma of 0.01
 C108-C107 \\sim C108-C1A \\sim C106-C105 \\sim C105-C1B
 with sigma of 0.01
 C107-C106 \\sim C1B-C1A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
O1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8
\\sim C9 \\sim C10 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim Li1
\\sim O3 \\sim O4 \\sim Li3 \\sim Li4 \\sim O8 \\sim Li5: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C64 \\sim C65 \\sim C66 \\sim
C67 \\sim C68: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.02
C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
O8 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C92A \\sim C89A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
O12 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C1A \\sim C1B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C88 \\sim C87 \\sim C86: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C81 \\sim C82 \\sim C83 \\sim C84: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) = Uanis(C14)
Uanis(C20) = Uanis(C16)
Uanis(C55) = Uanis(C54)
Uanis(C7) = Uanis(C6)
4. Rigid body (RIGU) restrains
 C54, C55, C56, C57, C58
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O1, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C21, C22, C23, C24, C25, Li1, O3,
  O4, Li3, Li4, O8, Li5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C54, C55, C56, C57, C58, C64, C65, C66, C67, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O8, C89, C90, C91, C92, C92A, C89A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C105, C106, C107, C108, C1A, C1B, O12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C88, C87, C86
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C83, C82, C84, C81
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(H90C)=Sof(H90D)=Sof(H91C)=Sof(H91D)=Sof(C92A)=Sof(H92C)=Sof(H92D)=
 Sof(C89A)=Sof(H89C)=Sof(H89D)=1-FVAR(1)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H90A)=Sof(H90B)=Sof(H91A)=Sof(H91B)=Sof(C92)=
 Sof(H92A)=Sof(H92B)=FVAR(1)
 Sof(H10M)=Sof(H10N)=Sof(H10U)=Sof(H10V)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=
 Sof(H1BA)=Sof(H1BB)=1-FVAR(2)
 Sof(H10K)=Sof(H10L)=Sof(C106)=Sof(H10O)=Sof(H10P)=Sof(C107)=Sof(H10Q)=
 Sof(H10R)=Sof(H10S)=Sof(H10T)=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), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B),
  C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,
 H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B),
  C89(H89A,H89B), C90(H90A,H90B), C90(H90C,H90D), C91(H91A,H91B), C91(H91C,
 H91D), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
 C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10A,
 H10B), C101(H10C,H10D), C102(H10E,H10F), C103(H10G,H10H), C104(H10I,H10J),
 C105(H10K,H10L), C105(H10M,H10N), C106(H10O,H10P), C107(H10Q,H10R), C108(H10S,
 H10T), C108(H10U,H10V), C92A(H92C,H92D), C89A(H89C,H89D), C1A(H1AA,H1AB),
 C1B(H1BA,H1BB)
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),
 C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48),
  C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57),
 C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67),
  C68(H68)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Lu1 Lu 0.06726(4) 0.67836(2) 0.76246(3) 0.01347(11) Uani 1 1 d . . . . .
Fe1 Fe 0.32313(13) 0.69601(2) 0.70502(10) 0.0177(3) Uani 1 1 d . . . . .
Fe2 Fe 0.05023(13) 0.64451(2) 0.93176(10) 0.0156(3) Uani 1 1 d . . . . .
Fe3 Fe -0.16176(13) 0.69749(2) 0.65226(10) 0.0173(3) Uani 1 1 d . . . . .
O1 O 0.0647(7) 0.73348(11) 0.9783(5) 0.0241(17) Uani 1 1 d . U . . .
O2 O 0.0938(6) 0.62979(12) 0.5149(5) 0.0233(17) Uani 1 1 d . . . . .
C1 C 0.1973(10) 0.70942(17) 0.7939(7) 0.020(2) Uani 1 1 d . U . . .
C2 C 0.3097(9) 0.70620(16) 0.8450(7) 0.019(2) Uani 1 1 d . U . . .
H2 H 0.320993 0.697727 0.901696 0.022 Uiso 1 1 calc R . . . .
C3 C 0.4007(11) 0.71741(19) 0.7992(8) 0.027(2) Uani 1 1 d . U . . .
H3 H 0.481164 0.717709 0.819712 0.032 Uiso 1 1 calc R . . . .
C4 C 0.3499(10) 0.72793(18) 0.7181(8) 0.027(2) Uani 1 1 d . U . . .
H4 H 0.388745 0.736800 0.673889 0.032 Uiso 1 1 calc R . . . .
C5 C 0.2282(10) 0.72267(19) 0.7151(8) 0.026(2) Uani 1 1 d . U . . .
H5 H 0.173757 0.727482 0.665957 0.031 Uiso 1 1 calc R . . . .
C6 C 0.2353(9) 0.66892(16) 0.6581(8) 0.0192(14) Uani 1 1 d . U . . .
C7 C 0.3449(9) 0.66374(16) 0.7088(8) 0.0192(14) Uani 1 1 d . U . . .
H7 H 0.352262 0.654922 0.764654 0.023 Uiso 1 1 calc R . . . .
C8 C 0.4416(10) 0.67382(17) 0.6627(8) 0.023(2) Uani 1 1 d . U . . .
H8 H 0.521948 0.672984 0.683300 0.027 Uiso 1 1 calc R . . . .
C9 C 0.3944(10) 0.68535(16) 0.5803(8) 0.022(2) Uani 1 1 d . U . . .
H9 H 0.437419 0.693640 0.536432 0.026 Uiso 1 1 calc R . . . .
C10 C 0.2701(10) 0.68199(17) 0.5766(8) 0.021(2) Uani 1 1 d . U . . .
H10 H 0.217467 0.687531 0.527767 0.025 Uiso 1 1 calc R . . . .
C11 C 0.0483(10) 0.63951(17) 0.7815(7) 0.021(2) Uani 1 1 d . . . . .
C12 C 0.1375(10) 0.62763(18) 0.8328(8) 0.025(3) Uani 1 1 d . . . . .
H12 H 0.218609 0.628684 0.820535 0.030 Uiso 1 1 calc R . . . .
C13 C 0.0914(10) 0.61405(18) 0.9042(8) 0.026(3) Uani 1 1 d . . . . .
H13 H 0.134897 0.605006 0.947409 0.032 Uiso 1 1 calc R . . . .
C14 C -0.0323(10) 0.61661(17) 0.8987(8) 0.0229(17) Uani 1 1 d . . . . .
H14 H -0.087485 0.609432 0.936727 0.027 Uiso 1 1 calc R . . . .
C15 C -0.0579(10) 0.63212(17) 0.8246(8) 0.0229(17) Uani 1 1 d . . . . .
H15 H -0.134503 0.636907 0.806319 0.027 Uiso 1 1 calc R . . . .
C16 C 0.0720(10) 0.67694(16) 0.9456(7) 0.0200(17) Uani 1 1 d . . . . .
C17 C 0.1666(10) 0.66525(17) 0.9940(8) 0.022(2) Uani 1 1 d . . . . .
H17 H 0.247087 0.666463 0.979584 0.026 Uiso 1 1 calc R . . . .
C18 C 0.1213(11) 0.65158(19) 1.0666(8) 0.029(3) Uani 1 1 d . . . . .
H18 H 0.165659 0.642364 1.108351 0.035 Uiso 1 1 calc R . . . .
C19 C -0.0013(10) 0.65434(18) 1.0647(7) 0.022(2) Uani 1 1 d . . . . .
H19 H -0.054557 0.647294 1.105057 0.027 Uiso 1 1 calc R . . . .
C20 C -0.0308(10) 0.66933(16) 0.9925(7) 0.0200(17) Uani 1 1 d . . . . .
H20 H -0.108542 0.673888 0.976595 0.024 Uiso 1 1 calc R . . . .
C21 C -0.0520(10) 0.67335(16) 0.6084(8) 0.020(2) Uani 1 1 d . U . . .
C22 C -0.1749(10) 0.66676(19) 0.6074(8) 0.026(2) Uani 1 1 d . U . . .
H22 H -0.203549 0.655143 0.643265 0.031 Uiso 1 1 calc R . . . .
C23 C -0.2458(11) 0.6801(2) 0.5458(8) 0.032(2) Uani 1 1 d . U . . .
H23 H -0.328256 0.679044 0.534675 0.038 Uiso 1 1 calc R . . . .
C24 C -0.1712(11) 0.6950(2) 0.5043(8) 0.032(2) Uani 1 1 d . U . . .
H24 H -0.194139 0.705852 0.459795 0.038 Uiso 1 1 calc R . . . .
C25 C -0.0538(10) 0.69083(18) 0.5414(7) 0.024(2) Uani 1 1 d . U . . .
H25 H 0.013498 0.698588 0.524059 0.028 Uiso 1 1 calc R . . . .
C26 C -0.0908(10) 0.70512(19) 0.7891(7) 0.022(2) Uani 1 1 d . . . . .
C27 C -0.2094(9) 0.69743(16) 0.7927(7) 0.018(2) Uani 1 1 d . . . . .
H27 H -0.232281 0.685543 0.829646 0.022 Uiso 1 1 calc R . . . .
C28 C -0.2880(10) 0.70993(19) 0.7335(8) 0.024(3) Uani 1 1 d . . . . .
H28 H -0.369828 0.707746 0.722751 0.029 Uiso 1 1 calc R . . . .
C29 C -0.2203(10) 0.72608(18) 0.6946(8) 0.025(3) Uani 1 1 d . . . . .
H29 H -0.248958 0.736979 0.652454 0.030 Uiso 1 1 calc R . . . .
C30 C -0.1028(10) 0.72358(17) 0.7278(8) 0.021(2) Uani 1 1 d . . . . .
H30 H -0.040320 0.732736 0.712079 0.025 Uiso 1 1 calc R . . . .
C31 C 0.0245(11) 0.75361(19) 0.9437(9) 0.033(3) Uani 1 1 d . . . . .
H31A H -0.003686 0.762310 0.997872 0.039 Uiso 1 1 calc R . . . .
H31B H -0.040112 0.751932 0.894018 0.039 Uiso 1 1 calc R . . . .
C32 C 0.1326(10) 0.7639(2) 0.8988(9) 0.029(3) Uani 1 1 d . . . . .
H32A H 0.137989 0.760004 0.829356 0.035 Uiso 1 1 calc R . . . .
H32B H 0.130261 0.779473 0.904693 0.035 Uiso 1 1 calc R . . . .
C33 C 0.2342(10) 0.75456(19) 0.9602(8) 0.027(3) Uani 1 1 d . . . . .
H33A H 0.294415 0.748650 0.918022 0.032 Uiso 1 1 calc R . . . .
H33B H 0.271010 0.765502 1.002847 0.032 Uiso 1 1 calc R . . . .
C34 C 0.1805(11) 0.73728(18) 1.0204(8) 0.027(3) Uani 1 1 d . . . . .
H34A H 0.228389 0.724248 1.018276 0.032 Uiso 1 1 calc R . . . .
H34B H 0.175916 0.741820 1.089038 0.032 Uiso 1 1 calc R . . . .
C35 C 0.1944(12) 0.6318(2) 0.4563(10) 0.044(4) Uani 1 1 d . . . . .
H35A H 0.219879 0.617771 0.433245 0.053 Uiso 1 1 calc R . . . .
H35B H 0.260277 0.638452 0.494017 0.053 Uiso 1 1 calc R . . . .
C36 C 0.1556(15) 0.6456(3) 0.3712(10) 0.056(4) Uani 1 1 d . . . . .
H36A H 0.190460 0.640782 0.310328 0.067 Uiso 1 1 calc R . . . .
H36B H 0.177910 0.660570 0.383119 0.067 Uiso 1 1 calc R . . . .
C37 C 0.0206(14) 0.6430(2) 0.3658(10) 0.045(4) Uani 1 1 d . . . . .
H37A H -0.018738 0.656828 0.373858 0.054 Uiso 1 1 calc R . . . .
H37B H -0.006062 0.636801 0.302633 0.054 Uiso 1 1 calc R . . . .
C38 C -0.0050(12) 0.62836(19) 0.4486(9) 0.033(3) Uani 1 1 d . . . . .
H38A H -0.077294 0.632782 0.480561 0.040 Uiso 1 1 calc R . . . .
H38B H -0.015342 0.613682 0.424805 0.040 Uiso 1 1 calc R . . . .
Li1 Li 0.0537(16) 0.7088(3) 0.8951(13) 0.019(3) Uani 1 1 d . U . . .
Li2 Li 0.0810(17) 0.6485(3) 0.6276(13) 0.026(4) Uani 1 1 d . . . . .
Lu2 Lu 0.65214(4) 0.56399(2) 0.21703(3) 0.01382(11) Uani 1 1 d . . . . .
Fe4 Fe 0.91136(13) 0.57263(2) 0.14711(10) 0.0158(3) Uani 1 1 d . . . . .
Fe5 Fe 0.42876(13) 0.58844(2) 0.12321(11) 0.0184(3) Uani 1 1 d . . . . .
Fe6 Fe 0.62033(13) 0.53084(2) 0.39164(10) 0.0167(3) Uani 1 1 d . . . . .
O3 O 0.6846(7) 0.62126(12) 0.4211(5) 0.0241(17) Uani 1 1 d . U . . .
O4 O 0.6105(7) 0.51630(13) -0.0332(5) 0.0288(18) Uani 1 1 d . U . . .
C39 C 0.8100(10) 0.59125(16) 0.2370(7) 0.019(2) Uani 1 1 d . . . . .
C40 C 0.8554(9) 0.60278(16) 0.1561(7) 0.016(2) Uani 1 1 d . . . . .
H40 H 0.807067 0.609812 0.108424 0.020 Uiso 1 1 calc R . . . .
C41 C 0.9807(10) 0.60252(16) 0.1550(8) 0.020(2) Uani 1 1 d . . . . .
H41 H 1.028411 0.609245 0.109087 0.024 Uiso 1 1 calc R . . . .
C42 C 1.0194(9) 0.59020(16) 0.2363(7) 0.017(2) Uani 1 1 d . . . . .
H42 H 1.098330 0.586782 0.254274 0.021 Uiso 1 1 calc R . . . .
C43 C 0.9172(9) 0.58384(17) 0.2866(8) 0.020(2) Uani 1 1 d . . . . .
H43 H 0.919356 0.575794 0.345004 0.024 Uiso 1 1 calc R . . . .
C44 C 0.7965(10) 0.54811(17) 0.1064(7) 0.021(2) Uani 1 1 d . . . . .
C45 C 0.8372(10) 0.56010(17) 0.0230(8) 0.022(2) Uani 1 1 d . . . . .
H45 H 0.787030 0.567152 -0.023289 0.027 Uiso 1 1 calc R . . . .
C46 C 0.9614(9) 0.55980(17) 0.0203(7) 0.019(2) Uani 1 1 d . . . . .
H46 H 1.007723 0.566643 -0.026257 0.023 Uiso 1 1 calc R . . . .
C47 C 1.0037(10) 0.54723(17) 0.1008(8) 0.023(2) Uani 1 1 d . . . . .
H47 H 1.083271 0.543921 0.117195 0.028 Uiso 1 1 calc R . . . .
C48 C 0.9046(10) 0.54068(18) 0.1514(8) 0.023(2) Uani 1 1 d . . . . .
H48 H 0.909006 0.532294 0.208789 0.028 Uiso 1 1 calc R . . . .
C49 C 0.5203(10) 0.59390(17) 0.2560(7) 0.020(2) Uani 1 1 d . . . . .
C50 C 0.3958(10) 0.59201(19) 0.2674(8) 0.026(3) Uani 1 1 d . . . . .
H50 H 0.360953 0.581849 0.308142 0.031 Uiso 1 1 calc R . . . .
C51 C 0.3307(10) 0.60723(17) 0.2102(8) 0.024(2) Uani 1 1 d . . . . .
H51 H 0.247897 0.608799 0.206527 0.029 Uiso 1 1 calc R . . . .
C52 C 0.4126(9) 0.61950(17) 0.1601(8) 0.020(2) Uani 1 1 d . . . . .
H52 H 0.395343 0.630861 0.116584 0.024 Uiso 1 1 calc R . . . .
C53 C 0.5269(10) 0.61145(15) 0.1878(8) 0.019(2) Uani 1 1 d . . . . .
H53 H 0.598093 0.616906 0.164406 0.023 Uiso 1 1 calc R . . . .
C54 C 0.5127(10) 0.56175(17) 0.0719(8) 0.0242(13) Uani 1 1 d . U . . .
C55 C 0.5117(11) 0.57911(17) 0.0022(8) 0.0242(13) Uani 1 1 d . U . . .
H55 H 0.579941 0.585308 -0.023189 0.029 Uiso 1 1 calc R . . . .
C56 C 0.3943(11) 0.58557(17) -0.0230(8) 0.0269(17) Uani 1 1 d . U . . .
H56 H 0.371470 0.596660 -0.066319 0.032 Uiso 1 1 calc R . . . .
C57 C 0.3184(11) 0.57231(17) 0.0288(8) 0.0274(18) Uani 1 1 d . U . . .
H57 H 0.235155 0.572806 0.026223 0.033 Uiso 1 1 calc R . . . .
C58 C 0.3893(10) 0.55826(17) 0.0848(8) 0.0243(17) Uani 1 1 d . U . . .
H58 H 0.359364 0.547716 0.126316 0.029 Uiso 1 1 calc R . . . .
C59 C 0.6832(10) 0.56156(19) 0.3986(7) 0.024(2) Uani 1 1 d . . . . .
C60 C 0.7679(10) 0.54624(16) 0.4382(8) 0.022(2) Uani 1 1 d . . . . .
H60 H 0.843884 0.544050 0.414265 0.027 Uiso 1 1 calc R . . . .
C61 C 0.7213(11) 0.5351(2) 0.5168(8) 0.031(3) Uani 1 1 d . . . . .
H61 H 0.760756 0.524539 0.554602 0.037 Uiso 1 1 calc R . . . .
C62 C 0.6053(12) 0.54249(17) 0.5297(8) 0.029(3) Uani 1 1 d . . . . .
H62 H 0.552194 0.537697 0.576326 0.034 Uiso 1 1 calc R . . . .
C63 C 0.5850(10) 0.55860(19) 0.4580(7) 0.024(3) Uani 1 1 d . . . . .
H63 H 0.514186 0.566435 0.450767 0.029 Uiso 1 1 calc R . . . .
C64 C 0.5884(10) 0.52692(16) 0.2410(8) 0.0205(17) Uani 1 1 d . U . . .
C65 C 0.6669(10) 0.51092(16) 0.2841(8) 0.0221(17) Uani 1 1 d . U . . .
H65 H 0.744471 0.508481 0.264154 0.027 Uiso 1 1 calc R . . . .
C66 C 0.6134(10) 0.49943(17) 0.3595(8) 0.0227(17) Uani 1 1 d . U . . .
H66 H 0.648286 0.488328 0.397128 0.027 Uiso 1 1 calc R . . . .
C67 C 0.4981(10) 0.50759(17) 0.3682(8) 0.0225(17) Uani 1 1 d . U . . .
H67 H 0.441531 0.502994 0.412401 0.027 Uiso 1 1 calc R . . . .
C68 C 0.4839(10) 0.52420(17) 0.2968(8) 0.0232(17) Uani 1 1 d . U . . .
H68 H 0.414548 0.532379 0.287320 0.028 Uiso 1 1 calc R . . . .
C69 C 0.5914(12) 0.6263(2) 0.4837(9) 0.035(3) Uani 1 1 d . . . . .
H69A H 0.620941 0.634584 0.540558 0.042 Uiso 1 1 calc R . . . .
H69B H 0.553732 0.613242 0.507161 0.042 Uiso 1 1 calc R . . . .
C70 C 0.5050(11) 0.6393(2) 0.4207(10) 0.041(3) Uani 1 1 d . . . . .
H70A H 0.450624 0.630046 0.382167 0.049 Uiso 1 1 calc R . . . .
H70B H 0.459078 0.648993 0.460800 0.049 Uiso 1 1 calc R . . . .
C71 C 0.5862(11) 0.6514(2) 0.3550(9) 0.034(3) Uani 1 1 d . . . . .
H71A H 0.594449 0.666319 0.376631 0.041 Uiso 1 1 calc R . . . .
H71B H 0.555445 0.651248 0.286622 0.041 Uiso 1 1 calc R . . . .
C72 C 0.7041(11) 0.63987(17) 0.3648(9) 0.026(3) Uani 1 1 d . . . . .
H72A H 0.731815 0.636043 0.299805 0.031 Uiso 1 1 calc R . . . .
H72B H 0.763781 0.648986 0.398021 0.031 Uiso 1 1 calc R . . . .
C73 C 0.7089(13) 0.5108(2) -0.0890(9) 0.041(3) Uani 1 1 d . . . . .
H73A H 0.708206 0.495544 -0.104317 0.049 Uiso 1 1 calc R . . . .
H73B H 0.783052 0.514274 -0.052659 0.049 Uiso 1 1 calc R . . . .
C74 C 0.6968(13) 0.5240(3) -0.1826(10) 0.047(4) Uani 1 1 d . . . . .
H74A H 0.758072 0.535036 -0.183850 0.056 Uiso 1 1 calc R . . . .
H74B H 0.702932 0.514874 -0.240874 0.056 Uiso 1 1 calc R . . . .
C75 C 0.5760(14) 0.5337(2) -0.1789(10) 0.050(4) Uani 1 1 d . . . . .
H75A H 0.581055 0.548841 -0.160808 0.060 Uiso 1 1 calc R . . . .
H75B H 0.532762 0.532374 -0.242463 0.060 Uiso 1 1 calc R . . . .
C76 C 0.5177(12) 0.5211(2) -0.1015(9) 0.041(3) Uani 1 1 d . . . . .
H76A H 0.455929 0.529456 -0.070863 0.050 Uiso 1 1 calc R . . . .
H76B H 0.482370 0.507972 -0.129125 0.050 Uiso 1 1 calc R . . . .
Li3 Li 0.6818(17) 0.5948(3) 0.3496(13) 0.022(3) Uani 1 1 d . U . . .
Li4 Li 0.6234(18) 0.5335(3) 0.0845(13) 0.027(3) Uani 1 1 d . U . . .
O5 O 0.8531(10) 0.45663(14) 0.4820(7) 0.048(3) Uani 1 1 d . . . . .
O6 O 0.8701(7) 0.46637(13) 0.2558(6) 0.033(2) Uani 1 1 d . . . . .
O7 O 1.0195(8) 0.43137(13) 0.3432(6) 0.035(2) Uani 1 1 d . . . . .
O8 O 0.7433(8) 0.42632(13) 0.3368(8) 0.046(2) Uani 1 1 d D U . . .
C77 C 0.8071(18) 0.4449(2) 0.5623(11) 0.063(5) Uani 1 1 d . . . . .
H77A H 0.840707 0.430464 0.564761 0.075 Uiso 1 1 calc R . . . .
H77B H 0.720719 0.443728 0.554588 0.075 Uiso 1 1 calc R . . . .
C78 C 0.8401(12) 0.4566(2) 0.6521(10) 0.038(3) Uani 1 1 d . . . . .
H78A H 0.919555 0.452639 0.677398 0.045 Uiso 1 1 calc R . . . .
H78B H 0.783017 0.454247 0.703408 0.045 Uiso 1 1 calc R . . . .
C79 C 0.8363(14) 0.4791(2) 0.6150(10) 0.046(4) Uani 1 1 d . . . . .
H79A H 0.883696 0.488577 0.658102 0.056 Uiso 1 1 calc R . . . .
H79B H 0.754789 0.484415 0.609368 0.056 Uiso 1 1 calc R . . . .
C80 C 0.8889(11) 0.4770(2) 0.5158(9) 0.035(3) Uani 1 1 d . . . . .
H80A H 0.858776 0.488159 0.471028 0.042 Uiso 1 1 calc R . . . .
H80B H 0.975504 0.477965 0.521264 0.042 Uiso 1 1 calc R . . . .
C81 C 0.9616(12) 0.4814(2) 0.2457(10) 0.039(3) Uani 1 1 d . U . . .
H81A H 1.036037 0.475980 0.275716 0.047 Uiso 1 1 calc R . . . .
H81B H 0.941787 0.494880 0.277495 0.047 Uiso 1 1 calc R . . . .
C82 C 0.9727(13) 0.4845(2) 0.1376(10) 0.046(3) Uani 1 1 d . U . . .
H82A H 1.002646 0.498785 0.122847 0.055 Uiso 1 1 calc R . . . .
H82B H 1.024916 0.473754 0.109872 0.055 Uiso 1 1 calc R . . . .
C83 C 0.8479(14) 0.4817(2) 0.1000(10) 0.048(3) Uani 1 1 d . U . . .
H83A H 0.844760 0.476946 0.031407 0.058 Uiso 1 1 calc R . . . .
H83B H 0.803356 0.495115 0.104841 0.058 Uiso 1 1 calc R . . . .
C84 C 0.8001(13) 0.4649(2) 0.1669(10) 0.046(3) Uani 1 1 d . U . . .
H84A H 0.716507 0.467586 0.179117 0.056 Uiso 1 1 calc R . . . .
H84B H 0.807320 0.450675 0.137628 0.056 Uiso 1 1 calc R . . . .
C85 C 1.0764(12) 0.4276(2) 0.2531(9) 0.037(3) Uani 1 1 d . . . . .
H85A H 1.080629 0.440749 0.214612 0.045 Uiso 1 1 calc R . . . .
H85B H 1.033065 0.416791 0.213782 0.045 Uiso 1 1 calc R . . . .
C86 C 1.1959(14) 0.4199(3) 0.2817(12) 0.056(4) Uani 1 1 d . U . . .
H86A H 1.250260 0.431784 0.295871 0.067 Uiso 1 1 calc R . . . .
H86B H 1.228240 0.410859 0.230355 0.067 Uiso 1 1 calc R . . . .
C87 C 1.1732(15) 0.4073(3) 0.3720(12) 0.059(3) Uani 1 1 d . U . . .
H87A H 1.159686 0.392281 0.355527 0.071 Uiso 1 1 calc R . . . .
H87B H 1.240989 0.408327 0.418961 0.071 Uiso 1 1 calc R . . . .
C88 C 1.0664(14) 0.4167(2) 0.4144(11) 0.049(3) Uani 1 1 d . U . . .
H88A H 1.008338 0.405563 0.427545 0.059 Uiso 1 1 calc R . . . .
H88B H 1.087240 0.424121 0.476196 0.059 Uiso 1 1 calc R . . . .
C89 C 0.740(2) 0.4040(3) 0.357(2) 0.051(4) Uani 0.50(2) 1 d D U P A 1
H89A H 0.744372 0.401277 0.428013 0.062 Uiso 0.50(2) 1 calc R . P A 1
H89B H 0.805458 0.396532 0.326598 0.062 Uiso 0.50(2) 1 calc R . P A 1
C90 C 0.6229(13) 0.3968(2) 0.3125(13) 0.056(3) Uani 1 1 d D U . . .
H90A H 0.632436 0.391311 0.245786 0.067 Uiso 0.50(2) 1 calc R . P A 1
H90B H 0.589010 0.385456 0.352418 0.067 Uiso 0.50(2) 1 calc R . P A 1
H90C H 0.600395 0.387064 0.258448 0.067 Uiso 0.50(2) 1 calc R . P A 2
H90D H 0.616805 0.389101 0.374882 0.067 Uiso 0.50(2) 1 calc R . P A 2
C91 C 0.5462(14) 0.4157(2) 0.3104(13) 0.055(3) Uani 1 1 d D U . . .
H91A H 0.474426 0.413245 0.347009 0.066 Uiso 0.50(2) 1 calc R . P A 1
H91B H 0.523764 0.419878 0.242828 0.066 Uiso 0.50(2) 1 calc R . P A 1
H91C H 0.509141 0.417825 0.373590 0.066 Uiso 0.50(2) 1 calc R . P A 2
H91D H 0.484447 0.414694 0.257940 0.066 Uiso 0.50(2) 1 calc R . P A 2
C92 C 0.6252(15) 0.4321(4) 0.360(2) 0.049(4) Uani 0.50(2) 1 d D U P A 1
H92A H 0.605931 0.446451 0.335594 0.059 Uiso 0.50(2) 1 calc R . P A 1
H92B H 0.616155 0.431881 0.431574 0.059 Uiso 0.50(2) 1 calc R . P A 1
Li5 Li 0.872(2) 0.4451(3) 0.3552(18) 0.041(4) Uani 1 1 d . U . . .
O9 O -0.3651(7) 0.72718(13) 0.0156(6) 0.0295(19) Uani 1 1 d . . . . .
O10 O -0.2118(7) 0.69979(12) 0.1573(6) 0.0280(18) Uani 1 1 d . . . . .
O11 O -0.3727(7) 0.67418(11) 0.0015(5) 0.0206(16) Uani 1 1 d . . . . .
O12 O -0.4894(7) 0.69745(13) 0.1653(6) 0.0317(18) Uani 1 1 d . U . . .
C93 C -0.4582(11) 0.74196(19) 0.0333(10) 0.033(3) Uani 1 1 d . . . . .
H93A H -0.458686 0.745564 0.103358 0.040 Uiso 1 1 calc R . . . .
H93B H -0.535084 0.735700 0.013707 0.040 Uiso 1 1 calc R . . . .
C94 C -0.4366(11) 0.76117(18) -0.0251(10) 0.032(3) Uani 1 1 d . . . . .
H94A H -0.400855 0.772495 0.015965 0.038 Uiso 1 1 calc R . . . .
H94B H -0.510443 0.766518 -0.056385 0.038 Uiso 1 1 calc R . . . .
C95 C -0.3516(11) 0.75367(18) -0.1019(9) 0.029(3) Uani 1 1 d . . . . .
H95A H -0.393746 0.747014 -0.158299 0.035 Uiso 1 1 calc R . . . .
H95B H -0.302513 0.765414 -0.124891 0.035 Uiso 1 1 calc R . . . .
C96 C -0.2822(10) 0.73826(18) -0.0456(8) 0.024(2) Uani 1 1 d . . . . .
H96A H -0.220862 0.745436 -0.004690 0.029 Uiso 1 1 calc R . . . .
H96B H -0.243849 0.728183 -0.089360 0.029 Uiso 1 1 calc R . . . .
C97 C -0.1167(11) 0.71341(19) 0.1249(9) 0.031(3) Uani 1 1 d . . . . .
H97A H -0.134098 0.728454 0.137877 0.037 Uiso 1 1 calc R . . . .
H97B H -0.105830 0.711601 0.054252 0.037 Uiso 1 1 calc R . . . .
C98 C -0.0079(11) 0.7064(2) 0.1832(9) 0.035(3) Uani 1 1 d . . . . .
H98A H 0.033420 0.694896 0.149625 0.042 Uiso 1 1 calc R . . . .
H98B H 0.046879 0.718322 0.195323 0.042 Uiso 1 1 calc R . . . .
C99 C -0.0581(12) 0.6987(2) 0.2756(10) 0.042(3) Uani 1 1 d . . . . .
H99A H -0.074991 0.710669 0.319541 0.051 Uiso 1 1 calc R . . . .
H99B H -0.004307 0.688719 0.310089 0.051 Uiso 1 1 calc R . . . .
C100 C -0.1704(11) 0.6878(2) 0.2397(8) 0.030(3) Uani 1 1 d . . . . .
H10A H -0.154358 0.673004 0.220797 0.036 Uiso 1 1 calc R . . . .
H10B H -0.228887 0.687780 0.290934 0.036 Uiso 1 1 calc R . . . .
C101 C -0.3383(11) 0.6540(2) 0.0443(9) 0.034(3) Uani 1 1 d . . . . .
H10C H -0.389303 0.650436 0.098572 0.040 Uiso 1 1 calc R . . . .
H10D H -0.256086 0.654594 0.069863 0.040 Uiso 1 1 calc R . . . .
C102 C -0.3511(15) 0.6380(2) -0.0342(9) 0.047(4) Uani 1 1 d . . . . .
H10E H -0.404237 0.626475 -0.014643 0.057 Uiso 1 1 calc R . . . .
H10F H -0.273934 0.631725 -0.047875 0.057 Uiso 1 1 calc R . . . .
C103 C -0.4010(11) 0.6491(2) -0.1221(9) 0.037(3) Uani 1 1 d . . . . .
H10G H -0.464694 0.640740 -0.154430 0.045 Uiso 1 1 calc R . . . .
H10H H -0.339757 0.651918 -0.169465 0.045 Uiso 1 1 calc R . . . .
C104 C -0.4478(10) 0.66954(19) -0.0813(8) 0.027(3) Uani 1 1 d . . . . .
H10I H -0.444899 0.681033 -0.130064 0.032 Uiso 1 1 calc R . . . .
H10J H -0.529831 0.667764 -0.061969 0.032 Uiso 1 1 calc R . . . .
C105 C -0.5967(11) 0.6866(2) 0.1377(9) 0.035(2) Uani 1 1 d D U . . .
H10K H -0.583080 0.671145 0.134269 0.042 Uiso 0.60(3) 1 calc R . P B 1
H10L H -0.627245 0.691535 0.073268 0.042 Uiso 0.60(3) 1 calc R . P B 1
H10M H -0.579857 0.672574 0.109337 0.042 Uiso 0.40(3) 1 calc R . P B 2
H10N H -0.643736 0.694942 0.089431 0.042 Uiso 0.40(3) 1 calc R . P B 2
C106 C -0.6834(18) 0.6916(4) 0.2159(15) 0.040(3) Uani 0.60(3) 1 d D U P B 1
H10O H -0.759674 0.695985 0.185320 0.048 Uiso 0.60(3) 1 calc R . P B 1
H10P H -0.696280 0.679006 0.256622 0.048 Uiso 0.60(3) 1 calc R . P B 1
C107 C -0.6370(13) 0.7078(4) 0.2722(17) 0.038(3) Uani 0.60(3) 1 d D U P B 1
H10Q H -0.652274 0.705356 0.341703 0.046 Uiso 0.60(3) 1 calc R . P B 1
H10R H -0.672849 0.721478 0.252209 0.046 Uiso 0.60(3) 1 calc R . P B 1
C108 C -0.5060(11) 0.7081(2) 0.2569(9) 0.039(2) Uani 1 1 d D U . . .
H10S H -0.477041 0.722881 0.254069 0.047 Uiso 0.60(3) 1 calc R . P B 1
H10T H -0.463085 0.700715 0.310766 0.047 Uiso 0.60(3) 1 calc R . P B 1
H10U H -0.522334 0.723353 0.245950 0.047 Uiso 0.40(3) 1 calc R . P B 2
H10V H -0.435169 0.706772 0.300403 0.047 Uiso 0.40(3) 1 calc R . P B 2
Li6 Li -0.3573(16) 0.6998(3) 0.0786(14) 0.025(4) Uani 1 1 d . . . . .
C92A C 0.6332(16) 0.4330(4) 0.290(2) 0.051(4) Uani 0.50(2) 1 d D U P A 2
H92C H 0.641413 0.434783 0.219451 0.061 Uiso 0.50(2) 1 calc R . P A 2
H92D H 0.607247 0.446587 0.318086 0.061 Uiso 0.50(2) 1 calc R . P A 2
C89A C 0.7471(18) 0.4049(3) 0.301(3) 0.052(4) Uani 0.50(2) 1 d D U P A 2
H89C H 0.804223 0.396399 0.340702 0.062 Uiso 0.50(2) 1 calc R . P A 2
H89D H 0.768740 0.404573 0.232453 0.062 Uiso 0.50(2) 1 calc R . P A 2
C1A C -0.611(3) 0.6973(6) 0.301(2) 0.039(3) Uani 0.40(3) 1 d D U P B 2
H1AA H -0.584415 0.688963 0.359186 0.047 Uiso 0.40(3) 1 calc R . P B 2
H1AB H -0.668019 0.707969 0.321874 0.047 Uiso 0.40(3) 1 calc R . P B 2
C1B C -0.662(3) 0.6842(6) 0.2318(16) 0.037(3) Uani 0.40(3) 1 d D U P B 2
H1BA H -0.745283 0.687956 0.220509 0.045 Uiso 0.40(3) 1 calc R . P B 2
H1BB H -0.657440 0.669299 0.254334 0.045 Uiso 0.40(3) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Lu1 Fe1 3.2531(16) . ?
Lu1 Fe2 3.1736(15) . ?
Lu1 Fe3 3.2057(16) . ?
Lu1 C1 2.489(11) . ?
Lu1 C6 2.513(10) . ?
Lu1 C11 2.482(11) . ?
Lu1 C16 2.517(10) . ?
Lu1 C21 2.492(11) . ?
Lu1 C26 2.511(11) . ?
Lu1 Li1 2.660(17) . ?
Lu1 Li2 2.656(18) . ?
Fe1 C1 2.101(10) . ?
Fe1 C2 2.041(10) . ?
Fe1 C3 2.049(11) . ?
Fe1 C4 2.048(12) . ?
Fe1 C5 2.012(12) . ?
Fe1 C6 2.074(11) . ?
Fe1 C7 2.056(10) . ?
Fe1 C8 2.049(11) . ?
Fe1 C9 2.041(10) . ?
Fe1 C10 2.045(11) . ?
Fe2 C11 2.088(10) . ?
Fe2 C12 2.022(11) . ?
Fe2 C13 2.022(11) . ?
Fe2 C14 2.043(11) . ?
Fe2 C15 2.039(11) . ?
Fe2 C16 2.074(10) . ?
Fe2 C17 2.031(11) . ?
Fe2 C18 2.043(11) . ?
Fe2 C19 2.038(10) . ?
Fe2 C20 2.020(11) . ?
Fe3 C21 2.080(10) . ?
Fe3 C22 2.043(12) . ?
Fe3 C23 2.041(12) . ?
Fe3 C24 2.038(11) . ?
Fe3 C25 2.041(11) . ?
Fe3 C26 2.075(10) . ?
Fe3 C27 2.025(10) . ?
Fe3 C28 2.018(11) . ?
Fe3 C29 2.021(11) . ?
Fe3 C30 2.049(11) . ?
O1 C31 1.428(14) . ?
O1 C34 1.442(14) . ?
O1 Li1 1.936(19) . ?
O2 C35 1.434(14) . ?
O2 C38 1.424(14) . ?
O2 Li2 1.959(19) . ?
C1 C2 1.452(15) . ?
C1 C5 1.424(15) . ?
C1 Li1 2.19(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.426(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.427(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.445(16) . ?
C6 C10 1.459(15) . ?
C6 Li2 2.21(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.443(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.434(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.434(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.429(16) . ?
C11 C15 1.448(15) . ?
C11 Li2 2.24(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.421(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.420(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.435(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.449(15) . ?
C16 C20 1.444(15) . ?
C16 Li1 2.14(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.433(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.410(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.403(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.463(16) . ?
C21 C25 1.438(15) . ?
C21 Li2 2.19(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.423(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.407(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.439(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.441(15) . ?
C26 C30 1.443(16) . ?
C26 Li1 2.17(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.425(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.400(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.408(16) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.545(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.525(17) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.515(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.51(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.55(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.506(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Lu2 Fe4 3.1944(16) . ?
Lu2 Fe5 3.2085(16) . ?
Lu2 Fe6 3.2176(15) . ?
Lu2 C39 2.501(11) . ?
Lu2 C44 2.497(10) . ?
Lu2 C49 2.489(11) . ?
Lu2 C54 2.505(11) . ?
Lu2 C59 2.511(10) . ?
Lu2 C64 2.481(10) . ?
Lu2 Li3 2.678(18) . ?
Lu2 Li4 2.666(18) . ?
Fe4 C39 2.089(10) . ?
Fe4 C40 2.016(10) . ?
Fe4 C41 2.051(10) . ?
Fe4 C42 2.034(11) . ?
Fe4 C43 2.042(10) . ?
Fe4 C44 2.092(11) . ?
Fe4 C45 2.035(11) . ?
Fe4 C46 2.026(10) . ?
Fe4 C47 2.037(11) . ?
Fe4 C48 2.023(11) . ?
Fe5 C49 2.095(10) . ?
Fe5 C50 2.044(11) . ?
Fe5 C51 2.049(11) . ?
Fe5 C52 2.039(11) . ?
Fe5 C53 2.020(11) . ?
Fe5 C54 2.078(11) . ?
Fe5 C55 2.034(12) . ?
Fe5 C56 2.040(11) . ?
Fe5 C57 2.045(11) . ?
Fe5 C58 2.026(11) . ?
Fe6 C59 2.072(12) . ?
Fe6 C60 2.027(12) . ?
Fe6 C61 2.050(12) . ?
Fe6 C62 2.048(11) . ?
Fe6 C63 2.026(12) . ?
Fe6 C64 2.102(11) . ?
Fe6 C65 2.029(11) . ?
Fe6 C66 2.036(11) . ?
Fe6 C67 2.044(11) . ?
Fe6 C68 2.035(11) . ?
O3 C69 1.430(14) . ?
O3 C72 1.431(13) . ?
O3 Li3 1.942(19) . ?
O4 C73 1.427(15) . ?
O4 C76 1.420(16) . ?
O4 Li4 1.95(2) . ?
C39 C40 1.443(14) . ?
C39 C43 1.454(15) . ?
C39 Li3 2.18(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.431(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.418(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.436(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.466(15) . ?
C44 C48 1.437(16) . ?
C44 Li4 2.19(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.420(15) . ?
C46 H46 0.9500 . ?
C46 C47 1.431(16) . ?
C47 H47 0.9500 . ?
C47 C48 1.413(15) . ?
C48 H48 0.9500 . ?
C49 C50 1.441(16) . ?
C49 C53 1.457(14) . ?
C49 Li3 2.21(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.432(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.414(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.438(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.457(15) . ?
C54 C58 1.443(17) . ?
C54 Li4 2.19(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.430(17) . ?
C56 H56 0.9500 . ?
C56 C57 1.417(17) . ?
C57 H57 0.9500 . ?
C57 C58 1.410(15) . ?
C58 H58 0.9500 . ?
C59 C60 1.459(15) . ?
C59 C63 1.424(15) . ?
C59 Li3 2.20(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.410(16) . ?
C61 H61 0.9500 . ?
C61 C62 1.422(18) . ?
C62 H62 0.9500 . ?
C62 C63 1.430(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.461(15) . ?
C64 C68 1.453(15) . ?
C64 Li4 2.24(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.423(15) . ?
C66 H66 0.9500 . ?
C66 C67 1.423(16) . ?
C67 H67 0.9500 . ?
C67 C68 1.442(15) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.526(19) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.527(19) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.533(17) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.533(18) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.51(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.51(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
O5 C77 1.446(16) . ?
O5 C80 1.423(15) . ?
O5 Li5 1.91(3) . ?
O6 C81 1.422(15) . ?
O6 C84 1.436(16) . ?
O6 Li5 1.91(2) . ?
O7 C85 1.441(14) . ?
O7 C88 1.435(15) . ?
O7 Li5 1.91(2) . ?
O8 C89 1.442(15) . ?
O8 C92 1.446(15) . ?
O8 Li5 1.90(3) . ?
O8 C92A 1.450(15) . ?
O8 C89A 1.438(15) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.47(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.511(19) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.519(18) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.509(18) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.51(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.52(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.49(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.50(2) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.49(2) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.516(18) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 H90C 0.9900 . ?
C90 H90D 0.9900 . ?
C90 C91 1.48(2) . ?
C90 C89A 1.522(18) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 H91C 0.9900 . ?
C91 H91D 0.9900 . ?
C91 C92 1.521(18) . ?
C91 C92A 1.511(18) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O9 C93 1.443(14) . ?
O9 C96 1.469(13) . ?
O9 Li6 1.93(2) . ?
O10 C97 1.470(14) . ?
O10 C100 1.427(14) . ?
O10 Li6 1.95(2) . ?
O11 C101 1.453(14) . ?
O11 C104 1.427(13) . ?
O11 Li6 1.94(2) . ?
O12 C105 1.442(14) . ?
O12 C108 1.448(14) . ?
O12 Li6 1.96(2) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.482(16) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.537(16) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.459(16) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.517(17) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.495(17) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.521(17) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.484(18) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C103 1.493(17) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 C104 1.514(17) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C105 H10M 0.9900 . ?
C105 H10N 0.9900 . ?
C105 C106 1.523(14) . ?
C105 C1B 1.524(15) . ?
C106 H10O 0.9900 . ?
C106 H10P 0.9900 . ?
C106 C107 1.38(2) . ?
C107 H10Q 0.9900 . ?
C107 H10R 0.9900 . ?
C107 C108 1.519(14) . ?
C108 H10S 0.9900 . ?
C108 H10T 0.9900 . ?
C108 H10U 0.9900 . ?
C108 H10V 0.9900 . ?
C108 C1A 1.527(15) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1B 1.38(2) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?

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
Fe2 Lu1 Fe1 119.42(4) . . ?
Fe2 Lu1 Fe3 121.89(4) . . ?
Fe3 Lu1 Fe1 118.62(4) . . ?
C1 Lu1 Fe1 40.2(2) . . ?
C1 Lu1 Fe2 117.3(2) . . ?
C1 Lu1 Fe3 104.7(3) . . ?
C1 Lu1 C6 79.8(3) . . ?
C1 Lu1 C16 82.3(3) . . ?
C1 Lu1 C21 123.3(3) . . ?
C1 Lu1 C26 82.5(4) . . ?
C1 Lu1 Li1 50.3(4) . . ?
C1 Lu1 Li2 129.1(5) . . ?
C6 Lu1 Fe1 39.6(2) . . ?
C6 Lu1 Fe2 109.2(2) . . ?
C6 Lu1 Fe3 116.5(3) . . ?
C6 Lu1 C16 125.2(4) . . ?
C6 Lu1 Li1 129.0(5) . . ?
C6 Lu1 Li2 50.6(5) . . ?
C11 Lu1 Fe1 116.6(3) . . ?
C11 Lu1 Fe2 41.1(2) . . ?
C11 Lu1 Fe3 110.5(3) . . ?
C11 Lu1 C1 144.8(4) . . ?
C11 Lu1 C6 84.1(3) . . ?
C11 Lu1 C16 81.8(3) . . ?
C11 Lu1 C21 85.2(3) . . ?
C11 Lu1 C26 125.8(4) . . ?
C11 Lu1 Li1 129.6(4) . . ?
C11 Lu1 Li2 51.5(5) . . ?
C16 Lu1 Fe1 105.7(3) . . ?
C16 Lu1 Fe2 40.7(2) . . ?
C16 Lu1 Fe3 118.1(3) . . ?
C16 Lu1 Li1 48.7(4) . . ?
C16 Lu1 Li2 132.3(5) . . ?
C21 Lu1 Fe1 107.6(3) . . ?
C21 Lu1 Fe2 119.3(2) . . ?
C21 Lu1 Fe3 40.4(2) . . ?
C21 Lu1 C6 83.6(4) . . ?
C21 Lu1 C16 146.6(4) . . ?
C21 Lu1 C26 80.7(3) . . ?
C21 Lu1 Li1 129.0(5) . . ?
C21 Lu1 Li2 50.3(5) . . ?
C26 Lu1 Fe1 117.5(3) . . ?
C26 Lu1 Fe2 106.4(2) . . ?
C26 Lu1 Fe3 40.3(2) . . ?
C26 Lu1 C6 144.4(3) . . ?
C26 Lu1 C16 82.2(3) . . ?
C26 Lu1 Li1 49.5(5) . . ?
C26 Lu1 Li2 130.1(5) . . ?
Li1 Lu1 Fe1 89.7(4) . . ?
Li1 Lu1 Fe2 88.8(4) . . ?
Li1 Lu1 Fe3 89.0(4) . . ?
Li2 Lu1 Fe1 89.8(4) . . ?
Li2 Lu1 Fe2 92.2(4) . . ?
Li2 Lu1 Fe3 90.5(4) . . ?
Li2 Lu1 Li1 179.0(6) . . ?
C1 Fe1 Lu1 49.9(3) . . ?
C2 Fe1 Lu1 77.1(3) . . ?
C2 Fe1 C1 41.0(4) . . ?
C2 Fe1 C3 40.8(4) . . ?
C2 Fe1 C4 67.8(4) . . ?
C2 Fe1 C6 120.0(4) . . ?
C2 Fe1 C7 107.7(4) . . ?
C2 Fe1 C8 124.0(4) . . ?
C2 Fe1 C10 156.9(4) . . ?
C3 Fe1 Lu1 116.3(3) . . ?
C3 Fe1 C1 69.8(4) . . ?
C3 Fe1 C6 158.9(4) . . ?
C3 Fe1 C7 126.2(5) . . ?
C3 Fe1 C8 111.0(5) . . ?
C4 Fe1 Lu1 116.7(3) . . ?
C4 Fe1 C1 69.8(4) . . ?
C4 Fe1 C3 40.0(5) . . ?
C4 Fe1 C6 155.4(5) . . ?
C4 Fe1 C7 163.4(5) . . ?
C4 Fe1 C8 127.0(5) . . ?
C5 Fe1 Lu1 77.3(3) . . ?
C5 Fe1 C1 40.4(4) . . ?
C5 Fe1 C2 67.0(4) . . ?
C5 Fe1 C3 67.9(5) . . ?
C5 Fe1 C4 41.1(5) . . ?
C5 Fe1 C6 117.3(5) . . ?
C5 Fe1 C7 153.5(4) . . ?
C5 Fe1 C8 163.1(4) . . ?
C5 Fe1 C9 124.7(4) . . ?
C5 Fe1 C10 106.3(5) . . ?
C6 Fe1 Lu1 50.6(3) . . ?
C6 Fe1 C1 100.4(4) . . ?
C7 Fe1 Lu1 76.3(3) . . ?
C7 Fe1 C1 118.1(4) . . ?
C7 Fe1 C6 41.0(4) . . ?
C8 Fe1 Lu1 116.3(3) . . ?
C8 Fe1 C1 156.3(4) . . ?
C8 Fe1 C6 70.3(4) . . ?
C8 Fe1 C7 41.1(4) . . ?
C9 Fe1 Lu1 118.8(3) . . ?
C9 Fe1 C1 157.9(5) . . ?
C9 Fe1 C2 160.7(5) . . ?
C9 Fe1 C3 124.8(5) . . ?
C9 Fe1 C4 109.6(4) . . ?
C9 Fe1 C6 70.7(4) . . ?
C9 Fe1 C7 69.0(4) . . ?
C9 Fe1 C8 41.1(4) . . ?
C9 Fe1 C10 41.1(4) . . ?
C10 Fe1 Lu1 79.8(3) . . ?
C10 Fe1 C1 119.4(4) . . ?
C10 Fe1 C3 159.5(5) . . ?
C10 Fe1 C4 122.7(5) . . ?
C10 Fe1 C6 41.5(4) . . ?
C10 Fe1 C7 67.8(4) . . ?
C10 Fe1 C8 68.6(5) . . ?
C11 Fe2 Lu1 51.4(3) . . ?
C12 Fe2 Lu1 79.5(3) . . ?
C12 Fe2 C11 40.6(4) . . ?
C12 Fe2 C13 41.1(4) . . ?
C12 Fe2 C14 68.3(5) . . ?
C12 Fe2 C15 67.2(5) . . ?
C12 Fe2 C16 121.6(4) . . ?
C12 Fe2 C17 107.0(5) . . ?
C12 Fe2 C18 122.5(5) . . ?
C12 Fe2 C19 158.6(5) . . ?
C13 Fe2 Lu1 119.0(3) . . ?
C13 Fe2 C11 70.4(4) . . ?
C13 Fe2 C14 40.9(5) . . ?
C13 Fe2 C15 68.7(5) . . ?
C13 Fe2 C16 158.7(5) . . ?
C13 Fe2 C17 122.7(5) . . ?
C13 Fe2 C18 106.9(5) . . ?
C13 Fe2 C19 122.4(4) . . ?
C14 Fe2 Lu1 117.4(3) . . ?
C14 Fe2 C11 70.3(4) . . ?
C14 Fe2 C16 158.0(5) . . ?
C15 Fe2 Lu1 77.5(3) . . ?
C15 Fe2 C11 41.0(4) . . ?
C15 Fe2 C14 41.2(4) . . ?
C15 Fe2 C16 120.9(4) . . ?
C15 Fe2 C18 161.1(5) . . ?
C16 Fe2 Lu1 52.4(3) . . ?
C16 Fe2 C11 103.7(4) . . ?
C17 Fe2 Lu1 79.3(3) . . ?
C17 Fe2 C11 119.7(4) . . ?
C17 Fe2 C14 160.0(5) . . ?
C17 Fe2 C15 156.7(4) . . ?
C17 Fe2 C16 41.3(4) . . ?
C17 Fe2 C18 41.2(4) . . ?
C17 Fe2 C19 68.5(5) . . ?
C18 Fe2 Lu1 118.9(3) . . ?
C18 Fe2 C11 156.7(5) . . ?
C18 Fe2 C14 123.6(5) . . ?
C18 Fe2 C16 70.0(4) . . ?
C19 Fe2 Lu1 118.7(3) . . ?
C19 Fe2 C11 160.1(5) . . ?
C19 Fe2 C14 108.4(5) . . ?
C19 Fe2 C15 125.2(5) . . ?
C19 Fe2 C16 69.8(4) . . ?
C19 Fe2 C18 40.4(5) . . ?
C20 Fe2 Lu1 79.7(3) . . ?
C20 Fe2 C11 122.6(4) . . ?
C20 Fe2 C12 159.1(4) . . ?
C20 Fe2 C13 158.7(4) . . ?
C20 Fe2 C14 123.3(5) . . ?
C20 Fe2 C15 108.8(5) . . ?
C20 Fe2 C16 41.3(4) . . ?
C20 Fe2 C17 68.1(5) . . ?
C20 Fe2 C18 68.1(5) . . ?
C20 Fe2 C19 40.5(4) . . ?
C21 Fe3 Lu1 51.0(3) . . ?
C22 Fe3 Lu1 80.3(3) . . ?
C22 Fe3 C21 41.5(4) . . ?
C22 Fe3 C26 121.1(5) . . ?
C22 Fe3 C30 159.7(5) . . ?
C23 Fe3 Lu1 119.1(4) . . ?
C23 Fe3 C21 70.5(5) . . ?
C23 Fe3 C22 40.8(5) . . ?
C23 Fe3 C25 68.5(5) . . ?
C23 Fe3 C26 158.6(5) . . ?
C23 Fe3 C30 159.1(5) . . ?
C24 Fe3 Lu1 116.8(3) . . ?
C24 Fe3 C21 70.2(5) . . ?
C24 Fe3 C22 68.0(5) . . ?
C24 Fe3 C23 40.4(5) . . ?
C24 Fe3 C25 41.3(5) . . ?
C24 Fe3 C26 157.8(5) . . ?
C24 Fe3 C30 124.8(5) . . ?
C25 Fe3 Lu1 76.7(3) . . ?
C25 Fe3 C21 40.8(4) . . ?
C25 Fe3 C22 67.5(5) . . ?
C25 Fe3 C26 119.9(5) . . ?
C25 Fe3 C30 110.4(5) . . ?
C26 Fe3 Lu1 51.5(3) . . ?
C26 Fe3 C21 102.5(4) . . ?
C27 Fe3 Lu1 78.1(3) . . ?
C27 Fe3 C21 117.6(4) . . ?
C27 Fe3 C22 105.4(4) . . ?
C27 Fe3 C23 123.1(5) . . ?
C27 Fe3 C24 160.9(5) . . ?
C27 Fe3 C25 154.6(4) . . ?
C27 Fe3 C26 41.1(4) . . ?
C27 Fe3 C30 67.3(4) . . ?
C28 Fe3 Lu1 118.2(3) . . ?
C28 Fe3 C21 154.0(5) . . ?
C28 Fe3 C22 119.5(5) . . ?
C28 Fe3 C23 106.4(5) . . ?
C28 Fe3 C24 124.9(5) . . ?
C28 Fe3 C25 163.6(5) . . ?
C28 Fe3 C26 70.7(4) . . ?
C28 Fe3 C27 41.3(4) . . ?
C28 Fe3 C29 40.6(5) . . ?
C28 Fe3 C30 68.5(5) . . ?
C29 Fe3 Lu1 118.3(3) . . ?
C29 Fe3 C21 161.8(5) . . ?
C29 Fe3 C22 156.5(5) . . ?
C29 Fe3 C23 122.6(5) . . ?
C29 Fe3 C24 110.6(5) . . ?
C29 Fe3 C25 128.0(5) . . ?
C29 Fe3 C26 69.7(5) . . ?
C29 Fe3 C27 67.9(4) . . ?
C29 Fe3 C30 40.5(5) . . ?
C30 Fe3 Lu1 79.6(3) . . ?
C30 Fe3 C21 123.3(4) . . ?
C30 Fe3 C26 41.0(4) . . ?
C31 O1 C34 105.2(8) . . ?
C31 O1 Li1 120.6(9) . . ?
C34 O1 Li1 114.1(8) . . ?
C35 O2 Li2 118.5(9) . . ?
C38 O2 C35 106.1(9) . . ?
C38 O2 Li2 117.5(9) . . ?
Fe1 C1 Lu1 89.9(4) . . ?
Fe1 C1 Li1 155.2(7) . . ?
C2 C1 Lu1 118.8(7) . . ?
C2 C1 Fe1 67.3(6) . . ?
C2 C1 Li1 111.0(8) . . ?
C5 C1 Lu1 119.8(7) . . ?
C5 C1 Fe1 66.4(6) . . ?
C5 C1 C2 102.1(10) . . ?
C5 C1 Li1 135.0(9) . . ?
Li1 C1 Lu1 68.9(6) . . ?
Fe1 C2 H2 125.6 . . ?
C1 C2 Fe1 71.7(6) . . ?
C1 C2 H2 124.4 . . ?
C3 C2 Fe1 69.9(6) . . ?
C3 C2 C1 111.2(10) . . ?
C3 C2 H2 124.4 . . ?
Fe1 C3 H3 126.1 . . ?
C2 C3 Fe1 69.3(6) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 Fe1 69.9(7) . . ?
C4 C3 C2 107.5(10) . . ?
C4 C3 H3 126.3 . . ?
Fe1 C4 H4 126.7 . . ?
C3 C4 Fe1 70.0(7) . . ?
C3 C4 H4 126.8 . . ?
C3 C4 C5 106.5(10) . . ?
C5 C4 Fe1 68.1(7) . . ?
C5 C4 H4 126.8 . . ?
Fe1 C5 H5 123.9 . . ?
C1 C5 Fe1 73.1(7) . . ?
C1 C5 C4 112.7(11) . . ?
C1 C5 H5 123.7 . . ?
C4 C5 Fe1 70.8(7) . . ?
C4 C5 H5 123.7 . . ?
Fe1 C6 Lu1 89.8(4) . . ?
Fe1 C6 Li2 155.9(8) . . ?
C7 C6 Lu1 116.4(7) . . ?
C7 C6 Fe1 68.9(6) . . ?
C7 C6 C10 104.0(9) . . ?
C7 C6 Li2 128.8(9) . . ?
C10 C6 Lu1 122.7(7) . . ?
C10 C6 Fe1 68.2(6) . . ?
C10 C6 Li2 115.1(9) . . ?
Li2 C6 Lu1 68.1(6) . . ?
Fe1 C7 H7 127.6 . . ?
C6 C7 Fe1 70.2(6) . . ?
C6 C7 H7 124.7 . . ?
C8 C7 Fe1 69.2(6) . . ?
C8 C7 C6 110.5(10) . . ?
C8 C7 H7 124.7 . . ?
Fe1 C8 H8 126.5 . . ?
C7 C8 Fe1 69.7(6) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 Fe1 69.2(6) . . ?
C9 C8 C7 107.5(10) . . ?
C9 C8 H8 126.2 . . ?
Fe1 C9 H9 125.7 . . ?
C8 C9 Fe1 69.8(6) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 Fe1 69.6(6) . . ?
C10 C9 C8 107.0(9) . . ?
C10 C9 H9 126.5 . . ?
Fe1 C10 H10 127.4 . . ?
C6 C10 Fe1 70.4(6) . . ?
C6 C10 H10 124.6 . . ?
C9 C10 Fe1 69.3(6) . . ?
C9 C10 C6 110.8(10) . . ?
C9 C10 H10 124.6 . . ?
Fe2 C11 Lu1 87.5(4) . . ?
Fe2 C11 Li2 154.4(7) . . ?
C12 C11 Lu1 120.6(8) . . ?
C12 C11 Fe2 67.2(6) . . ?
C12 C11 C15 102.7(9) . . ?
C12 C11 Li2 117.2(9) . . ?
C15 C11 Lu1 116.2(7) . . ?
C15 C11 Fe2 67.7(6) . . ?
C15 C11 Li2 130.0(9) . . ?
Li2 C11 Lu1 68.3(6) . . ?
Fe2 C12 H12 126.3 . . ?
C11 C12 Fe2 72.2(6) . . ?
C11 C12 H12 123.8 . . ?
C13 C12 Fe2 69.4(6) . . ?
C13 C12 C11 112.5(10) . . ?
C13 C12 H12 123.8 . . ?
Fe2 C13 H13 125.2 . . ?
C12 C13 Fe2 69.4(6) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 Fe2 70.3(6) . . ?
C14 C13 C12 106.8(10) . . ?
C14 C13 H13 126.6 . . ?
Fe2 C14 H14 126.9 . . ?
C13 C14 Fe2 68.8(6) . . ?
C13 C14 H14 126.6 . . ?
C13 C14 C15 106.9(10) . . ?
C15 C14 Fe2 69.3(6) . . ?
C15 C14 H14 126.6 . . ?
Fe2 C15 H15 126.4 . . ?
C11 C15 Fe2 71.3(6) . . ?
C11 C15 H15 124.4 . . ?
C14 C15 Fe2 69.5(6) . . ?
C14 C15 C11 111.2(10) . . ?
C14 C15 H15 124.4 . . ?
Fe2 C16 Lu1 86.9(3) . . ?
Fe2 C16 Li1 153.2(7) . . ?
C17 C16 Lu1 117.6(7) . . ?
C17 C16 Fe2 67.8(6) . . ?
C17 C16 Li1 133.7(9) . . ?
C20 C16 Lu1 118.2(7) . . ?
C20 C16 Fe2 67.3(6) . . ?
C20 C16 C17 103.3(9) . . ?
C20 C16 Li1 112.9(9) . . ?
Li1 C16 Lu1 69.1(6) . . ?
Fe2 C17 H17 125.9 . . ?
C16 C17 Fe2 70.9(6) . . ?
C16 C17 H17 124.9 . . ?
C18 C17 Fe2 69.8(6) . . ?
C18 C17 C16 110.1(10) . . ?
C18 C17 H17 124.9 . . ?
Fe2 C18 H18 126.6 . . ?
C17 C18 Fe2 69.0(6) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 Fe2 69.6(6) . . ?
C19 C18 C17 107.4(10) . . ?
C19 C18 H18 126.3 . . ?
Fe2 C19 H19 126.5 . . ?
C18 C19 Fe2 70.0(6) . . ?
C18 C19 H19 126.1 . . ?
C20 C19 Fe2 69.1(6) . . ?
C20 C19 C18 107.9(10) . . ?
C20 C19 H19 126.1 . . ?
Fe2 C20 H20 125.4 . . ?
C16 C20 Fe2 71.4(6) . . ?
C16 C20 H20 124.3 . . ?
C19 C20 Fe2 70.5(6) . . ?
C19 C20 C16 111.4(10) . . ?
C19 C20 H20 124.3 . . ?
Fe3 C21 Lu1 88.6(4) . . ?
Fe3 C21 Li2 155.9(7) . . ?
C22 C21 Lu1 122.3(7) . . ?
C22 C21 Fe3 67.9(6) . . ?
C22 C21 Li2 117.1(9) . . ?
C25 C21 Lu1 116.0(7) . . ?
C25 C21 Fe3 68.1(6) . . ?
C25 C21 C22 103.0(10) . . ?
C25 C21 Li2 128.3(9) . . ?
Li2 C21 Lu1 68.7(5) . . ?
Fe3 C22 H22 127.0 . . ?
C21 C22 Fe3 70.6(6) . . ?
C21 C22 H22 124.5 . . ?
C23 C22 Fe3 69.5(7) . . ?
C23 C22 C21 111.1(11) . . ?
C23 C22 H22 124.5 . . ?
Fe3 C23 H23 125.9 . . ?
C22 C23 Fe3 69.7(7) . . ?
C22 C23 H23 126.3 . . ?
C24 C23 Fe3 69.7(7) . . ?
C24 C23 C22 107.4(11) . . ?
C24 C23 H23 126.3 . . ?
Fe3 C24 H24 126.0 . . ?
C23 C24 Fe3 69.9(7) . . ?
C23 C24 H24 126.2 . . ?
C23 C24 C25 107.7(11) . . ?
C25 C24 Fe3 69.5(6) . . ?
C25 C24 H24 126.2 . . ?
Fe3 C25 H25 126.8 . . ?
C21 C25 Fe3 71.0(6) . . ?
C21 C25 C24 110.9(11) . . ?
C21 C25 H25 124.6 . . ?
C24 C25 Fe3 69.2(6) . . ?
C24 C25 H25 124.6 . . ?
Fe3 C26 Lu1 88.2(4) . . ?
Fe3 C26 Li1 153.2(7) . . ?
C27 C26 Lu1 117.3(8) . . ?
C27 C26 Fe3 67.6(6) . . ?
C27 C26 C30 103.0(9) . . ?
C27 C26 Li1 134.8(9) . . ?
C30 C26 Lu1 120.8(7) . . ?
C30 C26 Fe3 68.5(6) . . ?
C30 C26 Li1 110.9(9) . . ?
Li1 C26 Lu1 68.8(5) . . ?
Fe3 C27 H27 127.0 . . ?
C26 C27 Fe3 71.3(6) . . ?
C26 C27 H27 124.3 . . ?
C28 C27 Fe3 69.1(6) . . ?
C28 C27 C26 111.4(9) . . ?
C28 C27 H27 124.3 . . ?
Fe3 C28 H28 125.2 . . ?
C27 C28 Fe3 69.6(6) . . ?
C27 C28 H28 126.9 . . ?
C29 C28 Fe3 69.8(6) . . ?
C29 C28 C27 106.1(10) . . ?
C29 C28 H28 126.9 . . ?
Fe3 C29 H29 125.7 . . ?
C28 C29 Fe3 69.6(6) . . ?
C28 C29 H29 125.4 . . ?
C28 C29 C30 109.1(10) . . ?
C30 C29 Fe3 70.8(6) . . ?
C30 C29 H29 125.4 . . ?
Fe3 C30 H30 127.6 . . ?
C26 C30 Fe3 70.5(6) . . ?
C26 C30 H30 124.8 . . ?
C29 C30 Fe3 68.7(6) . . ?
C29 C30 C26 110.3(10) . . ?
C29 C30 H30 124.8 . . ?
O1 C31 H31A 110.8 . . ?
O1 C31 H31B 110.8 . . ?
O1 C31 C32 104.9(9) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.2 . . ?
C33 C32 C31 102.6(9) . . ?
C33 C32 H32A 111.2 . . ?
C33 C32 H32B 111.2 . . ?
C32 C33 H33A 110.7 . . ?
C32 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C34 C33 C32 105.4(9) . . ?
C34 C33 H33A 110.7 . . ?
C34 C33 H33B 110.7 . . ?
O1 C34 C33 106.6(9) . . ?
O1 C34 H34A 110.4 . . ?
O1 C34 H34B 110.4 . . ?
C33 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
O2 C35 H35A 110.6 . . ?
O2 C35 H35B 110.6 . . ?
O2 C35 C36 105.6(11) . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 H35A 110.6 . . ?
C36 C35 H35B 110.6 . . ?
C35 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
C35 C36 C37 103.6(11) . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
C36 C37 H37A 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C38 C37 C36 104.6(12) . . ?
C38 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
O2 C38 C37 105.7(11) . . ?
O2 C38 H38A 110.6 . . ?
O2 C38 H38B 110.6 . . ?
C37 C38 H38A 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
O1 Li1 Lu1 169.8(9) . . ?
O1 Li1 C1 109.2(9) . . ?
O1 Li1 C16 124.4(10) . . ?
O1 Li1 C26 120.8(9) . . ?
C1 Li1 Lu1 60.8(5) . . ?
C16 Li1 Lu1 62.1(5) . . ?
C16 Li1 C1 99.0(8) . . ?
C16 Li1 C26 100.3(8) . . ?
C26 Li1 Lu1 61.7(5) . . ?
C26 Li1 C1 98.3(8) . . ?
O2 Li2 Lu1 171.8(10) . . ?
O2 Li2 C6 114.7(10) . . ?
O2 Li2 C11 128.0(10) . . ?
O2 Li2 C21 114.2(9) . . ?
C6 Li2 Lu1 61.4(5) . . ?
C6 Li2 C11 97.5(8) . . ?
C11 Li2 Lu1 60.2(5) . . ?
C21 Li2 Lu1 61.0(5) . . ?
C21 Li2 C6 98.4(9) . . ?
C21 Li2 C11 98.9(9) . . ?
Fe4 Lu2 Fe5 121.83(4) . . ?
Fe4 Lu2 Fe6 117.99(4) . . ?
Fe5 Lu2 Fe6 120.15(4) . . ?
C39 Lu2 Fe4 40.8(2) . . ?
C39 Lu2 Fe5 105.6(2) . . ?
C39 Lu2 Fe6 118.0(2) . . ?
C39 Lu2 C54 123.9(3) . . ?
C39 Lu2 C59 82.0(3) . . ?
C39 Lu2 Li3 49.7(4) . . ?
C39 Lu2 Li4 130.0(5) . . ?
C44 Lu2 Fe4 40.9(3) . . ?
C44 Lu2 Fe5 118.8(3) . . ?
C44 Lu2 Fe6 106.8(3) . . ?
C44 Lu2 C39 81.6(3) . . ?
C44 Lu2 C54 84.6(4) . . ?
C44 Lu2 C59 120.7(4) . . ?
C44 Lu2 Li3 129.6(5) . . ?
C44 Lu2 Li4 50.1(5) . . ?
C49 Lu2 Fe4 120.7(3) . . ?
C49 Lu2 Fe5 40.7(2) . . ?
C49 Lu2 Fe6 104.3(2) . . ?
C49 Lu2 C39 83.8(3) . . ?
C49 Lu2 C44 148.9(4) . . ?
C49 Lu2 C54 81.0(3) . . ?
C49 Lu2 C59 84.0(4) . . ?
C49 Lu2 Li3 50.4(5) . . ?
C49 Lu2 Li4 129.7(5) . . ?
C54 Lu2 Fe4 109.7(3) . . ?
C54 Lu2 Fe5 40.3(3) . . ?
C54 Lu2 Fe6 118.0(3) . . ?
C54 Lu2 C59 147.9(4) . . ?
C54 Lu2 Li3 129.9(5) . . ?
C54 Lu2 Li4 50.1(5) . . ?
C59 Lu2 Fe4 102.3(3) . . ?
C59 Lu2 Fe5 120.5(3) . . ?
C59 Lu2 Fe6 40.1(3) . . ?
C59 Lu2 Li3 50.1(5) . . ?
C59 Lu2 Li4 130.1(5) . . ?
C64 Lu2 Fe4 118.8(3) . . ?
C64 Lu2 Fe5 106.0(3) . . ?
C64 Lu2 Fe6 40.8(2) . . ?
C64 Lu2 C39 148.3(4) . . ?
C64 Lu2 C44 84.6(4) . . ?
C64 Lu2 C49 120.4(4) . . ?
C64 Lu2 C54 82.6(4) . . ?
C64 Lu2 C59 80.8(4) . . ?
C64 Lu2 Li3 128.8(4) . . ?
C64 Lu2 Li4 51.5(5) . . ?
Li3 Lu2 Fe4 89.2(4) . . ?
Li3 Lu2 Fe5 90.0(4) . . ?
Li3 Lu2 Fe6 88.9(4) . . ?
Li4 Lu2 Fe4 90.5(4) . . ?
Li4 Lu2 Fe5 90.0(4) . . ?
Li4 Lu2 Fe6 91.3(4) . . ?
Li4 Lu2 Li3 179.7(6) . . ?
C39 Fe4 Lu2 51.5(3) . . ?
C39 Fe4 C44 102.7(4) . . ?
C40 Fe4 Lu2 81.0(3) . . ?
C40 Fe4 C39 41.1(4) . . ?
C40 Fe4 C41 41.2(4) . . ?
C40 Fe4 C42 68.4(4) . . ?
C40 Fe4 C43 67.2(4) . . ?
C40 Fe4 C44 121.4(4) . . ?
C40 Fe4 C45 107.3(4) . . ?
C40 Fe4 C46 122.2(4) . . ?
C40 Fe4 C47 159.1(4) . . ?
C40 Fe4 C48 158.5(4) . . ?
C41 Fe4 Lu2 120.1(3) . . ?
C41 Fe4 C39 70.8(4) . . ?
C41 Fe4 C44 159.0(4) . . ?
C42 Fe4 Lu2 117.3(3) . . ?
C42 Fe4 C39 70.9(4) . . ?
C42 Fe4 C41 40.6(4) . . ?
C42 Fe4 C43 41.3(4) . . ?
C42 Fe4 C44 157.6(4) . . ?
C42 Fe4 C45 160.1(4) . . ?
C42 Fe4 C47 108.1(4) . . ?
C43 Fe4 Lu2 76.9(3) . . ?
C43 Fe4 C39 41.2(4) . . ?
C43 Fe4 C41 68.4(4) . . ?
C43 Fe4 C44 120.3(4) . . ?
C44 Fe4 Lu2 51.4(3) . . ?
C45 Fe4 Lu2 80.0(3) . . ?
C45 Fe4 C39 119.6(4) . . ?
C45 Fe4 C41 123.4(4) . . ?
C45 Fe4 C43 156.8(4) . . ?
C45 Fe4 C44 41.6(4) . . ?
C45 Fe4 C47 68.5(4) . . ?
C46 Fe4 Lu2 119.1(3) . . ?
C46 Fe4 C39 156.4(4) . . ?
C46 Fe4 C41 107.1(4) . . ?
C46 Fe4 C42 123.5(4) . . ?
C46 Fe4 C43 161.3(4) . . ?
C46 Fe4 C44 70.6(4) . . ?
C46 Fe4 C45 40.9(4) . . ?
C46 Fe4 C47 41.2(4) . . ?
C47 Fe4 Lu2 117.1(3) . . ?
C47 Fe4 C39 159.2(4) . . ?
C47 Fe4 C41 122.7(5) . . ?
C47 Fe4 C43 124.7(4) . . ?
C47 Fe4 C44 70.0(4) . . ?
C48 Fe4 Lu2 77.5(3) . . ?
C48 Fe4 C39 121.5(4) . . ?
C48 Fe4 C41 159.1(5) . . ?
C48 Fe4 C42 123.4(4) . . ?
C48 Fe4 C43 108.6(4) . . ?
C48 Fe4 C44 40.8(4) . . ?
C48 Fe4 C45 67.7(5) . . ?
C48 Fe4 C46 68.7(4) . . ?
C48 Fe4 C47 40.7(4) . . ?
C49 Fe5 Lu2 50.9(3) . . ?
C50 Fe5 Lu2 80.7(4) . . ?
C50 Fe5 C49 40.7(4) . . ?
C50 Fe5 C51 41.0(5) . . ?
C50 Fe5 C54 121.6(5) . . ?
C50 Fe5 C57 122.5(5) . . ?
C51 Fe5 Lu2 119.3(3) . . ?
C51 Fe5 C49 70.2(5) . . ?
C51 Fe5 C54 159.8(4) . . ?
C52 Fe5 Lu2 116.3(3) . . ?
C52 Fe5 C49 70.8(4) . . ?
C52 Fe5 C50 68.3(5) . . ?
C52 Fe5 C51 40.5(4) . . ?
C52 Fe5 C54 156.1(5) . . ?
C52 Fe5 C56 108.3(4) . . ?
C52 Fe5 C57 125.4(4) . . ?
C53 Fe5 Lu2 75.7(3) . . ?
C53 Fe5 C49 41.4(4) . . ?
C53 Fe5 C50 67.4(4) . . ?
C53 Fe5 C51 68.4(5) . . ?
C53 Fe5 C52 41.5(4) . . ?
C53 Fe5 C54 118.6(4) . . ?
C53 Fe5 C55 107.4(5) . . ?
C53 Fe5 C56 125.3(4) . . ?
C53 Fe5 C57 162.7(4) . . ?
C53 Fe5 C58 155.0(4) . . ?
C54 Fe5 Lu2 51.3(3) . . ?
C54 Fe5 C49 102.0(4) . . ?
C55 Fe5 Lu2 78.5(3) . . ?
C55 Fe5 C49 121.9(5) . . ?
C55 Fe5 C50 159.1(5) . . ?
C55 Fe5 C51 158.1(4) . . ?
C55 Fe5 C52 122.2(4) . . ?
C55 Fe5 C54 41.5(4) . . ?
C55 Fe5 C56 41.1(5) . . ?
C55 Fe5 C57 68.4(5) . . ?
C56 Fe5 Lu2 118.1(3) . . ?
C56 Fe5 C49 160.5(5) . . ?
C56 Fe5 C50 158.3(5) . . ?
C56 Fe5 C51 122.5(5) . . ?
C56 Fe5 C54 70.5(4) . . ?
C56 Fe5 C57 40.6(5) . . ?
C57 Fe5 Lu2 118.3(3) . . ?
C57 Fe5 C49 155.3(4) . . ?
C57 Fe5 C51 108.8(5) . . ?
C57 Fe5 C54 70.1(5) . . ?
C58 Fe5 Lu2 79.4(3) . . ?
C58 Fe5 C49 118.7(4) . . ?
C58 Fe5 C50 108.0(5) . . ?
C58 Fe5 C51 125.3(5) . . ?
C58 Fe5 C52 162.0(5) . . ?
C58 Fe5 C54 41.2(5) . . ?
C58 Fe5 C55 67.7(5) . . ?
C58 Fe5 C56 68.1(4) . . ?
C58 Fe5 C57 40.5(4) . . ?
C59 Fe6 Lu2 51.3(3) . . ?
C59 Fe6 C64 101.7(4) . . ?
C60 Fe6 Lu2 78.8(3) . . ?
C60 Fe6 C59 41.7(4) . . ?
C60 Fe6 C61 40.5(4) . . ?
C60 Fe6 C62 68.5(5) . . ?
C60 Fe6 C63 67.6(5) . . ?
C60 Fe6 C64 118.5(4) . . ?
C60 Fe6 C65 106.8(5) . . ?
C60 Fe6 C66 124.2(4) . . ?
C60 Fe6 C67 161.6(4) . . ?
C60 Fe6 C68 155.0(4) . . ?
C61 Fe6 Lu2 117.6(3) . . ?
C61 Fe6 C59 69.8(5) . . ?
C61 Fe6 C64 155.7(5) . . ?
C62 Fe6 Lu2 118.2(3) . . ?
C62 Fe6 C59 70.2(4) . . ?
C62 Fe6 C61 40.6(5) . . ?
C62 Fe6 C64 159.5(5) . . ?
C63 Fe6 Lu2 78.5(3) . . ?
C63 Fe6 C59 40.7(4) . . ?
C63 Fe6 C61 67.9(5) . . ?
C63 Fe6 C62 41.1(4) . . ?
C63 Fe6 C64 121.0(4) . . ?
C63 Fe6 C65 158.2(4) . . ?
C63 Fe6 C66 159.5(4) . . ?
C63 Fe6 C67 123.2(5) . . ?
C63 Fe6 C68 107.8(5) . . ?
C64 Fe6 Lu2 50.4(3) . . ?
C65 Fe6 Lu2 79.7(3) . . ?
C65 Fe6 C59 121.0(4) . . ?
C65 Fe6 C61 122.6(5) . . ?
C65 Fe6 C62 158.7(5) . . ?
C65 Fe6 C64 41.4(4) . . ?
C65 Fe6 C66 41.0(4) . . ?
C65 Fe6 C67 68.6(4) . . ?
C65 Fe6 C68 67.7(5) . . ?
C66 Fe6 Lu2 118.6(3) . . ?
C66 Fe6 C59 159.3(4) . . ?
C66 Fe6 C61 109.1(5) . . ?
C66 Fe6 C62 123.2(4) . . ?
C66 Fe6 C64 70.6(4) . . ?
C66 Fe6 C67 40.8(4) . . ?
C67 Fe6 Lu2 116.6(3) . . ?
C67 Fe6 C59 156.2(5) . . ?
C67 Fe6 C61 125.8(5) . . ?
C67 Fe6 C62 108.9(5) . . ?
C67 Fe6 C64 70.7(4) . . ?
C68 Fe6 Lu2 76.3(3) . . ?
C68 Fe6 C59 118.6(4) . . ?
C68 Fe6 C61 162.8(5) . . ?
C68 Fe6 C62 125.3(5) . . ?
C68 Fe6 C64 41.1(4) . . ?
C68 Fe6 C66 68.7(5) . . ?
C68 Fe6 C67 41.4(4) . . ?
C69 O3 C72 106.1(9) . . ?
C69 O3 Li3 119.9(9) . . ?
C72 O3 Li3 115.9(8) . . ?
C73 O4 Li4 123.1(10) . . ?
C76 O4 C73 106.1(9) . . ?
C76 O4 Li4 117.4(9) . . ?
Fe4 C39 Lu2 87.7(4) . . ?
Fe4 C39 Li3 151.5(7) . . ?
C40 C39 Lu2 122.9(7) . . ?
C40 C39 Fe4 66.7(5) . . ?
C40 C39 C43 101.7(9) . . ?
C40 C39 Li3 140.0(9) . . ?
C43 C39 Lu2 114.7(7) . . ?
C43 C39 Fe4 67.7(6) . . ?
C43 C39 Li3 106.0(8) . . ?
Li3 C39 Lu2 69.4(6) . . ?
Fe4 C40 H40 125.3 . . ?
C39 C40 Fe4 72.2(6) . . ?
C39 C40 H40 123.5 . . ?
C41 C40 Fe4 70.7(6) . . ?
C41 C40 C39 113.1(9) . . ?
C41 C40 H40 123.5 . . ?
Fe4 C41 H41 127.4 . . ?
C40 C41 Fe4 68.1(6) . . ?
C40 C41 H41 126.9 . . ?
C42 C41 Fe4 69.1(6) . . ?
C42 C41 C40 106.1(9) . . ?
C42 C41 H41 126.9 . . ?
Fe4 C42 H42 125.3 . . ?
C41 C42 Fe4 70.3(6) . . ?
C41 C42 H42 126.3 . . ?
C41 C42 C43 107.5(9) . . ?
C43 C42 Fe4 69.7(6) . . ?
C43 C42 H42 126.3 . . ?
Fe4 C43 H43 127.3 . . ?
C39 C43 Fe4 71.1(6) . . ?
C39 C43 H43 124.2 . . ?
C42 C43 Fe4 69.1(6) . . ?
C42 C43 C39 111.6(9) . . ?
C42 C43 H43 124.2 . . ?
Fe4 C44 Lu2 87.8(4) . . ?
Fe4 C44 Li4 154.4(7) . . ?
C45 C44 Lu2 120.4(7) . . ?
C45 C44 Fe4 67.1(6) . . ?
C45 C44 Li4 115.0(9) . . ?
C48 C44 Lu2 116.5(7) . . ?
C48 C44 Fe4 67.0(6) . . ?
C48 C44 C45 102.3(9) . . ?
C48 C44 Li4 132.4(10) . . ?
Li4 C44 Lu2 68.9(5) . . ?
Fe4 C45 H45 126.7 . . ?
C44 C45 Fe4 71.3(6) . . ?
C44 C45 H45 124.4 . . ?
C46 C45 Fe4 69.2(6) . . ?
C46 C45 C44 111.2(10) . . ?
C46 C45 H45 124.4 . . ?
Fe4 C46 H46 125.5 . . ?
C45 C46 Fe4 69.9(6) . . ?
C45 C46 H46 126.5 . . ?
C45 C46 C47 107.1(9) . . ?
C47 C46 Fe4 69.8(6) . . ?
C47 C46 H46 126.5 . . ?
Fe4 C47 H47 127.0 . . ?
C46 C47 Fe4 68.9(6) . . ?
C46 C47 H47 126.5 . . ?
C48 C47 Fe4 69.1(6) . . ?
C48 C47 C46 106.9(10) . . ?
C48 C47 H47 126.5 . . ?
Fe4 C48 H48 125.5 . . ?
C44 C48 Fe4 72.2(6) . . ?
C44 C48 H48 123.7 . . ?
C47 C48 Fe4 70.2(6) . . ?
C47 C48 C44 112.5(10) . . ?
C47 C48 H48 123.7 . . ?
Fe5 C49 Lu2 88.4(4) . . ?
Fe5 C49 Li3 152.6(7) . . ?
C50 C49 Lu2 124.6(8) . . ?
C50 C49 Fe5 67.7(6) . . ?
C50 C49 C53 102.1(9) . . ?
C50 C49 Li3 138.0(9) . . ?
C53 C49 Lu2 113.1(7) . . ?
C53 C49 Fe5 66.5(6) . . ?
C53 C49 Li3 107.0(9) . . ?
Li3 C49 Lu2 69.3(5) . . ?
Fe5 C50 H50 126.4 . . ?
C49 C50 Fe5 71.5(6) . . ?
C49 C50 H50 123.9 . . ?
C51 C50 Fe5 69.7(6) . . ?
C51 C50 C49 112.1(10) . . ?
C51 C50 H50 123.9 . . ?
Fe5 C51 H51 126.5 . . ?
C50 C51 Fe5 69.3(6) . . ?
C50 C51 H51 126.3 . . ?
C52 C51 Fe5 69.4(6) . . ?
C52 C51 C50 107.3(10) . . ?
C52 C51 H51 126.3 . . ?
Fe5 C52 H52 126.2 . . ?
C51 C52 Fe5 70.1(6) . . ?
C51 C52 H52 126.7 . . ?
C51 C52 C53 106.7(9) . . ?
C53 C52 Fe5 68.6(6) . . ?
C53 C52 H52 126.7 . . ?
Fe5 C53 H53 125.5 . . ?
C49 C53 Fe5 72.0(6) . . ?
C49 C53 H53 124.1 . . ?
C52 C53 Fe5 69.9(6) . . ?
C52 C53 C49 111.7(9) . . ?
C52 C53 H53 124.1 . . ?
Fe5 C54 Lu2 88.4(4) . . ?
Fe5 C54 Li4 155.2(7) . . ?
C55 C54 Lu2 118.0(7) . . ?
C55 C54 Fe5 67.7(6) . . ?
C55 C54 Li4 130.9(10) . . ?
C58 C54 Lu2 120.2(8) . . ?
C58 C54 Fe5 67.5(6) . . ?
C58 C54 C55 102.4(10) . . ?
C58 C54 Li4 115.3(9) . . ?
Li4 C54 Lu2 68.8(6) . . ?
Fe5 C55 H55 126.5 . . ?
C54 C55 Fe5 70.8(6) . . ?
C54 C55 H55 124.6 . . ?
C56 C55 Fe5 69.7(7) . . ?
C56 C55 C54 110.9(11) . . ?
C56 C55 H55 124.6 . . ?
Fe5 C56 H56 126.1 . . ?
C55 C56 Fe5 69.2(6) . . ?
C55 C56 H56 126.4 . . ?
C57 C56 Fe5 69.9(7) . . ?
C57 C56 C55 107.2(10) . . ?
C57 C56 H56 126.4 . . ?
Fe5 C57 H57 126.7 . . ?
C56 C57 Fe5 69.5(7) . . ?
C56 C57 H57 126.3 . . ?
C58 C57 Fe5 69.0(6) . . ?
C58 C57 C56 107.3(11) . . ?
C58 C57 H57 126.3 . . ?
Fe5 C58 H58 125.9 . . ?
C54 C58 Fe5 71.3(6) . . ?
C54 C58 H58 123.9 . . ?
C57 C58 Fe5 70.4(6) . . ?
C57 C58 C54 112.2(10) . . ?
C57 C58 H58 123.9 . . ?
Fe6 C59 Lu2 88.6(4) . . ?
Fe6 C59 Li3 151.7(8) . . ?
C60 C59 Lu2 118.4(7) . . ?
C60 C59 Fe6 67.5(6) . . ?
C60 C59 Li3 138.0(10) . . ?
C63 C59 Lu2 119.6(8) . . ?
C63 C59 Fe6 67.9(7) . . ?
C63 C59 C60 102.9(10) . . ?
C63 C59 Li3 107.7(9) . . ?
Li3 C59 Lu2 68.9(6) . . ?
Fe6 C60 H60 125.4 . . ?
C59 C60 Fe6 70.8(6) . . ?
C59 C60 H60 124.7 . . ?
C61 C60 Fe6 70.6(7) . . ?
C61 C60 C59 110.6(10) . . ?
C61 C60 H60 124.7 . . ?
Fe6 C61 H61 127.2 . . ?
C60 C61 Fe6 68.9(7) . . ?
C60 C61 H61 125.9 . . ?
C60 C61 C62 108.2(10) . . ?
C62 C61 Fe6 69.6(7) . . ?
C62 C61 H61 125.9 . . ?
Fe6 C62 H62 126.1 . . ?
C61 C62 Fe6 69.8(7) . . ?
C61 C62 H62 127.0 . . ?
C61 C62 C63 105.9(10) . . ?
C63 C62 Fe6 68.6(6) . . ?
C63 C62 H62 127.0 . . ?
Fe6 C63 H63 126.1 . . ?
C59 C63 Fe6 71.4(7) . . ?
C59 C63 C62 112.3(11) . . ?
C59 C63 H63 123.9 . . ?
C62 C63 Fe6 70.3(7) . . ?
C62 C63 H63 123.9 . . ?
Fe6 C64 Lu2 88.8(3) . . ?
Fe6 C64 Li4 153.2(8) . . ?
C65 C64 Lu2 122.0(7) . . ?
C65 C64 Fe6 66.6(6) . . ?
C65 C64 Li4 112.8(9) . . ?
C68 C64 Lu2 115.7(7) . . ?
C68 C64 Fe6 67.0(6) . . ?
C68 C64 C65 102.0(9) . . ?
C68 C64 Li4 135.2(10) . . ?
Li4 C64 Lu2 68.5(6) . . ?
Fe6 C65 H65 125.8 . . ?
C64 C65 Fe6 72.0(6) . . ?
C64 C65 H65 124.0 . . ?
C66 C65 Fe6 69.8(6) . . ?
C66 C65 C64 112.0(10) . . ?
C66 C65 H65 124.0 . . ?
Fe6 C66 H66 126.2 . . ?
C65 C66 Fe6 69.2(6) . . ?
C65 C66 H66 126.2 . . ?
C65 C66 C67 107.5(10) . . ?
C67 C66 Fe6 69.9(6) . . ?
C67 C66 H66 126.2 . . ?
Fe6 C67 H67 126.6 . . ?
C66 C67 Fe6 69.3(6) . . ?
C66 C67 H67 126.7 . . ?
C66 C67 C68 106.7(10) . . ?
C68 C67 Fe6 69.0(6) . . ?
C68 C67 H67 126.7 . . ?
Fe6 C68 H68 126.0 . . ?
C64 C68 Fe6 71.9(6) . . ?
C64 C68 H68 124.1 . . ?
C67 C68 Fe6 69.6(6) . . ?
C67 C68 C64 111.9(10) . . ?
C67 C68 H68 124.1 . . ?
O3 C69 H69A 110.8 . . ?
O3 C69 H69B 110.8 . . ?
O3 C69 C70 105.0(10) . . ?
H69A C69 H69B 108.8 . . ?
C70 C69 H69A 110.8 . . ?
C70 C69 H69B 110.8 . . ?
C69 C70 H70A 111.3 . . ?
C69 C70 H70B 111.3 . . ?
H70A C70 H70B 109.2 . . ?
C71 C70 C69 102.3(10) . . ?
C71 C70 H70A 111.3 . . ?
C71 C70 H70B 111.3 . . ?
C70 C71 H71A 110.8 . . ?
C70 C71 H71B 110.8 . . ?
C70 C71 C72 105.0(10) . . ?
H71A C71 H71B 108.8 . . ?
C72 C71 H71A 110.8 . . ?
C72 C71 H71B 110.8 . . ?
O3 C72 C71 106.6(9) . . ?
O3 C72 H72A 110.4 . . ?
O3 C72 H72B 110.4 . . ?
C71 C72 H72A 110.4 . . ?
C71 C72 H72B 110.4 . . ?
H72A C72 H72B 108.6 . . ?
O4 C73 H73A 110.6 . . ?
O4 C73 H73B 110.6 . . ?
O4 C73 C74 105.9(10) . . ?
H73A C73 H73B 108.7 . . ?
C74 C73 H73A 110.6 . . ?
C74 C73 H73B 110.6 . . ?
C73 C74 H74A 110.9 . . ?
C73 C74 H74B 110.9 . . ?
H74A C74 H74B 109.0 . . ?
C75 C74 C73 104.1(11) . . ?
C75 C74 H74A 110.9 . . ?
C75 C74 H74B 110.9 . . ?
C74 C75 H75A 111.0 . . ?
C74 C75 H75B 111.0 . . ?
H75A C75 H75B 109.0 . . ?
C76 C75 C74 103.7(12) . . ?
C76 C75 H75A 111.0 . . ?
C76 C75 H75B 111.0 . . ?
O4 C76 C75 103.9(11) . . ?
O4 C76 H76A 111.0 . . ?
O4 C76 H76B 111.0 . . ?
C75 C76 H76A 111.0 . . ?
C75 C76 H76B 111.0 . . ?
H76A C76 H76B 109.0 . . ?
O3 Li3 Lu2 166.0(9) . . ?
O3 Li3 C39 116.6(9) . . ?
O3 Li3 C49 108.2(9) . . ?
O3 Li3 C59 131.9(10) . . ?
C39 Li3 Lu2 60.9(5) . . ?
C39 Li3 C49 98.8(8) . . ?
C39 Li3 C59 97.1(8) . . ?
C49 Li3 Lu2 60.4(5) . . ?
C59 Li3 Lu2 61.0(5) . . ?
C59 Li3 C49 98.7(8) . . ?
O4 Li4 Lu2 166.9(10) . . ?
O4 Li4 C44 112.8(9) . . ?
O4 Li4 C54 111.4(10) . . ?
O4 Li4 C64 133.1(11) . . ?
C44 Li4 Lu2 60.9(5) . . ?
C44 Li4 C64 98.1(8) . . ?
C54 Li4 Lu2 61.2(5) . . ?
C54 Li4 C44 100.3(9) . . ?
C54 Li4 C64 95.8(8) . . ?
C64 Li4 Lu2 60.0(5) . . ?
C77 O5 Li5 124.1(10) . . ?
C80 O5 C77 108.9(10) . . ?
C80 O5 Li5 126.9(10) . . ?
C81 O6 C84 110.3(10) . . ?
C81 O6 Li5 123.3(11) . . ?
C84 O6 Li5 123.5(11) . . ?
C85 O7 Li5 125.4(11) . . ?
C88 O7 C85 108.0(10) . . ?
C88 O7 Li5 122.9(11) . . ?
C89 O8 C92 99.9(18) . . ?
C89 O8 Li5 128.0(12) . . ?
C92 O8 Li5 122.4(11) . . ?
C92A O8 Li5 122.0(11) . . ?
C89A O8 Li5 126.9(11) . . ?
C89A O8 C92A 99.4(19) . . ?
O5 C77 H77A 110.3 . . ?
O5 C77 H77B 110.3 . . ?
O5 C77 C78 107.1(12) . . ?
H77A C77 H77B 108.6 . . ?
C78 C77 H77A 110.3 . . ?
C78 C77 H77B 110.3 . . ?
C77 C78 H78A 111.6 . . ?
C77 C78 H78B 111.6 . . ?
C77 C78 C79 100.7(11) . . ?
H78A C78 H78B 109.4 . . ?
C79 C78 H78A 111.6 . . ?
C79 C78 H78B 111.6 . . ?
C78 C79 H79A 111.3 . . ?
C78 C79 H79B 111.3 . . ?
C78 C79 C80 102.3(11) . . ?
H79A C79 H79B 109.2 . . ?
C80 C79 H79A 111.3 . . ?
C80 C79 H79B 111.3 . . ?
O5 C80 C79 104.7(10) . . ?
O5 C80 H80A 110.8 . . ?
O5 C80 H80B 110.8 . . ?
C79 C80 H80A 110.8 . . ?
C79 C80 H80B 110.8 . . ?
H80A C80 H80B 108.9 . . ?
O6 C81 H81A 110.6 . . ?
O6 C81 H81B 110.6 . . ?
O6 C81 C82 105.9(11) . . ?
H81A C81 H81B 108.7 . . ?
C82 C81 H81A 110.6 . . ?
C82 C81 H81B 110.6 . . ?
C81 C82 H82A 111.4 . . ?
C81 C82 H82B 111.4 . . ?
H82A C82 H82B 109.2 . . ?
C83 C82 C81 102.0(11) . . ?
C83 C82 H82A 111.4 . . ?
C83 C82 H82B 111.4 . . ?
C82 C83 H83A 111.1 . . ?
C82 C83 H83B 111.1 . . ?
C82 C83 C84 103.3(12) . . ?
H83A C83 H83B 109.1 . . ?
C84 C83 H83A 111.1 . . ?
C84 C83 H83B 111.1 . . ?
O6 C84 C83 105.5(12) . . ?
O6 C84 H84A 110.6 . . ?
O6 C84 H84B 110.6 . . ?
C83 C84 H84A 110.6 . . ?
C83 C84 H84B 110.6 . . ?
H84A C84 H84B 108.8 . . ?
O7 C85 H85A 110.6 . . ?
O7 C85 H85B 110.6 . . ?
O7 C85 C86 105.6(11) . . ?
H85A C85 H85B 108.8 . . ?
C86 C85 H85A 110.6 . . ?
C86 C85 H85B 110.6 . . ?
C85 C86 H86A 111.4 . . ?
C85 C86 H86B 111.4 . . ?
C85 C86 C87 101.7(13) . . ?
H86A C86 H86B 109.3 . . ?
C87 C86 H86A 111.4 . . ?
C87 C86 H86B 111.4 . . ?
C86 C87 H87A 110.4 . . ?
C86 C87 H87B 110.4 . . ?
H87A C87 H87B 108.6 . . ?
C88 C87 C86 106.4(12) . . ?
C88 C87 H87A 110.4 . . ?
C88 C87 H87B 110.4 . . ?
O7 C88 C87 106.2(12) . . ?
O7 C88 H88A 110.5 . . ?
O7 C88 H88B 110.5 . . ?
C87 C88 H88A 110.5 . . ?
C87 C88 H88B 110.5 . . ?
H88A C88 H88B 108.7 . . ?
O8 C89 H89A 110.9 . . ?
O8 C89 H89B 110.9 . . ?
O8 C89 C90 104.3(13) . . ?
H89A C89 H89B 108.9 . . ?
C90 C89 H89A 110.9 . . ?
C90 C89 H89B 110.9 . . ?
C89 C90 H90A 110.5 . . ?
C89 C90 H90B 110.5 . . ?
H90A C90 H90B 108.7 . . ?
H90C C90 H90D 108.7 . . ?
C91 C90 C89 106.1(14) . . ?
C91 C90 H90A 110.5 . . ?
C91 C90 H90B 110.5 . . ?
C91 C90 H90C 110.5 . . ?
C91 C90 H90D 110.5 . . ?
C91 C90 C89A 106.1(14) . . ?
C89A C90 H90C 110.5 . . ?
C89A C90 H90D 110.5 . . ?
C90 C91 H91A 111.4 . . ?
C90 C91 H91B 111.4 . . ?
C90 C91 H91C 111.5 . . ?
C90 C91 H91D 111.5 . . ?
C90 C91 C92 101.7(14) . . ?
C90 C91 C92A 101.3(14) . . ?
H91A C91 H91B 109.3 . . ?
H91C C91 H91D 109.3 . . ?
C92 C91 H91A 111.4 . . ?
C92 C91 H91B 111.4 . . ?
C92A C91 H91C 111.5 . . ?
C92A C91 H91D 111.5 . . ?
O8 C92 C91 105.6(13) . . ?
O8 C92 H92A 110.6 . . ?
O8 C92 H92B 110.6 . . ?
C91 C92 H92A 110.6 . . ?
C91 C92 H92B 110.6 . . ?
H92A C92 H92B 108.8 . . ?
O5 Li5 O6 112.7(11) . . ?
O7 Li5 O5 112.7(14) . . ?
O7 Li5 O6 104.2(11) . . ?
O8 Li5 O5 104.1(11) . . ?
O8 Li5 O6 110.8(13) . . ?
O8 Li5 O7 112.5(11) . . ?
C93 O9 C96 106.5(8) . . ?
C93 O9 Li6 121.7(9) . . ?
C96 O9 Li6 131.5(9) . . ?
C97 O10 Li6 117.1(9) . . ?
C100 O10 C97 109.0(9) . . ?
C100 O10 Li6 133.7(9) . . ?
C101 O11 Li6 119.7(9) . . ?
C104 O11 C101 106.6(8) . . ?
C104 O11 Li6 130.2(9) . . ?
C105 O12 C108 108.2(9) . . ?
C105 O12 Li6 122.8(9) . . ?
C108 O12 Li6 128.4(9) . . ?
O9 C93 H93A 110.2 . . ?
O9 C93 H93B 110.2 . . ?
O9 C93 C94 107.5(10) . . ?
H93A C93 H93B 108.5 . . ?
C94 C93 H93A 110.2 . . ?
C94 C93 H93B 110.2 . . ?
C93 C94 H94A 111.0 . . ?
C93 C94 H94B 111.0 . . ?
C93 C94 C95 104.0(9) . . ?
H94A C94 H94B 109.0 . . ?
C95 C94 H94A 111.0 . . ?
C95 C94 H94B 111.0 . . ?
C94 C95 H95A 111.6 . . ?
C94 C95 H95B 111.6 . . ?
H95A C95 H95B 109.4 . . ?
C96 C95 C94 100.8(10) . . ?
C96 C95 H95A 111.6 . . ?
C96 C95 H95B 111.6 . . ?
O9 C96 H96A 110.6 . . ?
O9 C96 H96B 110.6 . . ?
C95 C96 O9 105.8(9) . . ?
C95 C96 H96A 110.6 . . ?
C95 C96 H96B 110.6 . . ?
H96A C96 H96B 108.7 . . ?
O10 C97 H97A 110.6 . . ?
O10 C97 H97B 110.6 . . ?
O10 C97 C98 105.5(9) . . ?
H97A C97 H97B 108.8 . . ?
C98 C97 H97A 110.6 . . ?
C98 C97 H97B 110.6 . . ?
C97 C98 H98A 111.3 . . ?
C97 C98 H98B 111.3 . . ?
H98A C98 H98B 109.2 . . ?
C99 C98 C97 102.1(11) . . ?
C99 C98 H98A 111.3 . . ?
C99 C98 H98B 111.3 . . ?
C98 C99 H99A 111.3 . . ?
C98 C99 H99B 111.3 . . ?
C98 C99 C100 102.6(10) . . ?
H99A C99 H99B 109.2 . . ?
C100 C99 H99A 111.3 . . ?
C100 C99 H99B 111.3 . . ?
O10 C100 C99 105.3(9) . . ?
O10 C100 H10A 110.7 . . ?
O10 C100 H10B 110.7 . . ?
C99 C100 H10A 110.7 . . ?
C99 C100 H10B 110.7 . . ?
H10A C100 H10B 108.8 . . ?
O11 C101 H10C 110.4 . . ?
O11 C101 H10D 110.4 . . ?
O11 C101 C102 106.8(10) . . ?
H10C C101 H10D 108.6 . . ?
C102 C101 H10C 110.4 . . ?
C102 C101 H10D 110.4 . . ?
C101 C102 H10E 110.4 . . ?
C101 C102 H10F 110.4 . . ?
C101 C102 C103 106.8(11) . . ?
H10E C102 H10F 108.6 . . ?
C103 C102 H10E 110.4 . . ?
C103 C102 H10F 110.4 . . ?
C102 C103 H10G 111.1 . . ?
C102 C103 H10H 111.1 . . ?
C102 C103 C104 103.4(10) . . ?
H10G C103 H10H 109.0 . . ?
C104 C103 H10G 111.1 . . ?
C104 C103 H10H 111.1 . . ?
O11 C104 C103 105.2(9) . . ?
O11 C104 H10I 110.7 . . ?
O11 C104 H10J 110.7 . . ?
C103 C104 H10I 110.7 . . ?
C103 C104 H10J 110.7 . . ?
H10I C104 H10J 108.8 . . ?
O12 C105 H10K 110.4 . . ?
O12 C105 H10L 110.4 . . ?
O12 C105 H10M 110.7 . . ?
O12 C105 H10N 110.7 . . ?
O12 C105 C106 106.5(12) . . ?
O12 C105 C1B 105.2(14) . . ?
H10K C105 H10L 108.6 . . ?
H10M C105 H10N 108.8 . . ?
C106 C105 H10K 110.4 . . ?
C106 C105 H10L 110.4 . . ?
C1B C105 H10M 110.7 . . ?
C1B C105 H10N 110.7 . . ?
C105 C106 H10O 110.1 . . ?
C105 C106 H10P 110.1 . . ?
H10O C106 H10P 108.5 . . ?
C107 C106 C105 107.8(15) . . ?
C107 C106 H10O 110.1 . . ?
C107 C106 H10P 110.1 . . ?
C106 C107 H10Q 110.3 . . ?
C106 C107 H10R 110.3 . . ?
C106 C107 C108 106.9(15) . . ?
H10Q C107 H10R 108.6 . . ?
C108 C107 H10Q 110.3 . . ?
C108 C107 H10R 110.3 . . ?
O12 C108 C107 106.1(12) . . ?
O12 C108 H10S 110.5 . . ?
O12 C108 H10T 110.5 . . ?
O12 C108 H10U 110.6 . . ?
O12 C108 H10V 110.6 . . ?
O12 C108 C1A 105.6(14) . . ?
C107 C108 H10S 110.5 . . ?
C107 C108 H10T 110.5 . . ?
H10S C108 H10T 108.7 . . ?
H10U C108 H10V 108.8 . . ?
C1A C108 H10U 110.6 . . ?
C1A C108 H10V 110.6 . . ?
O9 Li6 O10 105.9(10) . . ?
O9 Li6 O11 120.1(10) . . ?
O9 Li6 O12 108.5(9) . . ?
O10 Li6 O12 108.7(10) . . ?
O11 Li6 O10 111.0(10) . . ?
O11 Li6 O12 102.2(9) . . ?
O8 C92A C91 105.9(13) . . ?
O8 C92A H92C 110.6 . . ?
O8 C92A H92D 110.6 . . ?
C91 C92A H92C 110.6 . . ?
C91 C92A H92D 110.6 . . ?
H92C C92A H92D 108.7 . . ?
O8 C89A C90 104.2(12) . . ?
O8 C89A H89C 110.9 . . ?
O8 C89A H89D 110.9 . . ?
C90 C89A H89C 110.9 . . ?
C90 C89A H89D 110.9 . . ?
H89C C89A H89D 108.9 . . ?
C108 C1A H1AA 110.1 . . ?
C108 C1A H1AB 110.1 . . ?
H1AA C1A H1AB 108.4 . . ?
C1B C1A C108 108(2) . . ?
C1B C1A H1AA 110.1 . . ?
C1B C1A H1AB 110.1 . . ?
C105 C1B H1BA 109.9 . . ?
C105 C1B H1BB 109.9 . . ?
C1A C1B C105 109(2) . . ?
C1A C1B H1BA 109.9 . . ?
C1A C1B H1BB 109.9 . . ?
H1BA C1B H1BB 108.3 . . ?

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
Lu1 C1 C2 Fe1 76.5(5) . . . . ?
Lu1 C1 C2 C3 135.4(8) . . . . ?
Lu1 C1 C5 Fe1 -75.3(6) . . . . ?
Lu1 C1 C5 C4 -135.4(8) . . . . ?
Lu1 C6 C7 Fe1 -78.7(5) . . . . ?
Lu1 C6 C7 C8 -136.1(7) . . . . ?
Lu1 C6 C10 Fe1 74.8(7) . . . . ?
Lu1 C6 C10 C9 132.3(8) . . . . ?
Lu1 C11 C12 Fe2 72.4(6) . . . . ?
Lu1 C11 C12 C13 130.2(9) . . . . ?
Lu1 C11 C15 Fe2 -75.3(6) . . . . ?
Lu1 C11 C15 C14 -133.5(8) . . . . ?
Lu1 C16 C17 Fe2 -73.8(6) . . . . ?
Lu1 C16 C17 C18 -132.8(8) . . . . ?
Lu1 C16 C20 Fe2 73.1(6) . . . . ?
Lu1 C16 C20 C19 132.4(8) . . . . ?
Lu1 C21 C22 Fe3 73.2(6) . . . . ?
Lu1 C21 C22 C23 131.0(8) . . . . ?
Lu1 C21 C25 Fe3 -76.9(6) . . . . ?
Lu1 C21 C25 C24 -134.8(8) . . . . ?
Lu1 C26 C27 Fe3 -75.4(5) . . . . ?
Lu1 C26 C27 C28 -132.9(8) . . . . ?
Lu1 C26 C30 Fe3 74.1(6) . . . . ?
Lu1 C26 C30 C29 131.2(8) . . . . ?
Fe1 C1 C2 C3 58.9(7) . . . . ?
Fe1 C1 C5 C4 -60.1(8) . . . . ?
Fe1 C2 C3 C4 59.8(8) . . . . ?
Fe1 C3 C4 C5 58.5(8) . . . . ?
Fe1 C4 C5 C1 61.4(8) . . . . ?
Fe1 C6 C7 C8 -57.4(7) . . . . ?
Fe1 C6 C10 C9 57.5(7) . . . . ?
Fe1 C7 C8 C9 -59.0(7) . . . . ?
Fe1 C8 C9 C10 -59.9(7) . . . . ?
Fe1 C9 C10 C6 -58.1(7) . . . . ?
Fe2 C11 C12 C13 57.8(8) . . . . ?
Fe2 C11 C15 C14 -58.2(8) . . . . ?
Fe2 C12 C13 C14 60.8(8) . . . . ?
Fe2 C13 C14 C15 59.1(7) . . . . ?
Fe2 C14 C15 C11 59.2(8) . . . . ?
Fe2 C16 C17 C18 -59.0(8) . . . . ?
Fe2 C16 C20 C19 59.3(8) . . . . ?
Fe2 C17 C18 C19 -59.3(8) . . . . ?
Fe2 C18 C19 C20 -58.8(7) . . . . ?
Fe2 C19 C20 C16 -59.8(7) . . . . ?
Fe3 C21 C22 C23 57.8(8) . . . . ?
Fe3 C21 C25 C24 -57.8(8) . . . . ?
Fe3 C22 C23 C24 59.8(8) . . . . ?
Fe3 C23 C24 C25 59.4(7) . . . . ?
Fe3 C24 C25 C21 58.9(8) . . . . ?
Fe3 C26 C27 C28 -57.5(7) . . . . ?
Fe3 C26 C30 C29 57.2(8) . . . . ?
Fe3 C27 C28 C29 -60.7(7) . . . . ?
Fe3 C28 C29 C30 -60.0(8) . . . . ?
Fe3 C29 C30 C26 -58.2(8) . . . . ?
O1 C31 C32 C33 -30.6(11) . . . . ?
O2 C35 C36 C37 -22.8(14) . . . . ?
C1 C2 C3 Fe1 -60.0(7) . . . . ?
C1 C2 C3 C4 -0.2(12) . . . . ?
C2 C1 C5 Fe1 58.4(7) . . . . ?
C2 C1 C5 C4 -1.7(12) . . . . ?
C2 C3 C4 Fe1 -59.3(7) . . . . ?
C2 C3 C4 C5 -0.8(12) . . . . ?
C3 C4 C5 Fe1 -59.8(8) . . . . ?
C3 C4 C5 C1 1.6(13) . . . . ?
C5 C1 C2 Fe1 -57.8(7) . . . . ?
C5 C1 C2 C3 1.1(11) . . . . ?
C6 C7 C8 Fe1 58.0(7) . . . . ?
C6 C7 C8 C9 -1.0(12) . . . . ?
C7 C6 C10 Fe1 -60.0(7) . . . . ?
C7 C6 C10 C9 -2.5(11) . . . . ?
C7 C8 C9 Fe1 59.4(7) . . . . ?
C7 C8 C9 C10 -0.5(11) . . . . ?
C8 C9 C10 Fe1 60.0(7) . . . . ?
C8 C9 C10 C6 1.9(12) . . . . ?
C10 C6 C7 Fe1 59.5(7) . . . . ?
C10 C6 C7 C8 2.1(11) . . . . ?
C11 C12 C13 Fe2 -59.4(8) . . . . ?
C11 C12 C13 C14 1.4(13) . . . . ?
C12 C11 C15 Fe2 58.5(7) . . . . ?
C12 C11 C15 C14 0.3(12) . . . . ?
C12 C13 C14 Fe2 -60.2(8) . . . . ?
C12 C13 C14 C15 -1.1(12) . . . . ?
C13 C14 C15 Fe2 -58.7(8) . . . . ?
C13 C14 C15 C11 0.5(12) . . . . ?
C15 C11 C12 Fe2 -58.9(7) . . . . ?
C15 C11 C12 C13 -1.1(12) . . . . ?
C16 C17 C18 Fe2 59.6(7) . . . . ?
C16 C17 C18 C19 0.4(12) . . . . ?
C17 C16 C20 Fe2 -58.7(7) . . . . ?
C17 C16 C20 C19 0.6(11) . . . . ?
C17 C18 C19 Fe2 58.9(8) . . . . ?
C17 C18 C19 C20 0.0(12) . . . . ?
C18 C19 C20 Fe2 59.4(8) . . . . ?
C18 C19 C20 C16 -0.4(12) . . . . ?
C20 C16 C17 Fe2 58.4(6) . . . . ?
C20 C16 C17 C18 -0.6(11) . . . . ?
C21 C22 C23 Fe3 -58.4(8) . . . . ?
C21 C22 C23 C24 1.4(13) . . . . ?
C22 C21 C25 Fe3 59.4(7) . . . . ?
C22 C21 C25 C24 1.6(12) . . . . ?
C22 C23 C24 Fe3 -59.7(8) . . . . ?
C22 C23 C24 C25 -0.3(12) . . . . ?
C23 C24 C25 Fe3 -59.7(8) . . . . ?
C23 C24 C25 C21 -0.8(12) . . . . ?
C25 C21 C22 Fe3 -59.6(7) . . . . ?
C25 C21 C22 C23 -1.8(12) . . . . ?
C26 C27 C28 Fe3 58.8(8) . . . . ?
C26 C27 C28 C29 -1.9(12) . . . . ?
C27 C26 C30 Fe3 -59.2(7) . . . . ?
C27 C26 C30 C29 -2.1(12) . . . . ?
C27 C28 C29 Fe3 60.5(7) . . . . ?
C27 C28 C29 C30 0.5(12) . . . . ?
C28 C29 C30 Fe3 59.3(8) . . . . ?
C28 C29 C30 C26 1.0(12) . . . . ?
C30 C26 C27 Fe3 59.9(7) . . . . ?
C30 C26 C27 C28 2.4(12) . . . . ?
C31 O1 C34 C33 -33.8(11) . . . . ?
C31 C32 C33 C34 10.0(12) . . . . ?
C32 C33 C34 O1 13.6(11) . . . . ?
C34 O1 C31 C32 40.3(11) . . . . ?
C35 O2 C38 C37 -37.0(13) . . . . ?
C35 C36 C37 C38 0.9(14) . . . . ?
C36 C37 C38 O2 21.3(13) . . . . ?
C38 O2 C35 C36 37.6(13) . . . . ?
Li1 O1 C31 C32 -90.5(11) . . . . ?
Li1 O1 C34 C33 100.6(10) . . . . ?
Li1 C1 C2 Fe1 153.3(8) . . . . ?
Li1 C1 C2 C3 -147.8(9) . . . . ?
Li1 C1 C5 Fe1 -164.5(12) . . . . ?
Li1 C1 C5 C4 135.4(12) . . . . ?
Li1 C16 C17 Fe2 -160.5(11) . . . . ?
Li1 C16 C17 C18 140.5(11) . . . . ?
Li1 C16 C20 Fe2 150.9(8) . . . . ?
Li1 C16 C20 C19 -149.8(9) . . . . ?
Li1 C26 C27 Fe3 -161.9(12) . . . . ?
Li1 C26 C27 C28 140.6(11) . . . . ?
Li1 C26 C30 Fe3 151.2(8) . . . . ?
Li1 C26 C30 C29 -151.6(9) . . . . ?
Li2 O2 C35 C36 -97.1(13) . . . . ?
Li2 O2 C38 C37 98.3(12) . . . . ?
Li2 C6 C7 Fe1 -160.9(10) . . . . ?
Li2 C6 C7 C8 141.8(10) . . . . ?
Li2 C6 C10 Fe1 153.9(9) . . . . ?
Li2 C6 C10 C9 -148.6(9) . . . . ?
Li2 C11 C12 Fe2 152.1(8) . . . . ?
Li2 C11 C12 C13 -150.1(10) . . . . ?
Li2 C11 C15 Fe2 -158.1(11) . . . . ?
Li2 C11 C15 C14 143.7(11) . . . . ?
Li2 C21 C22 Fe3 154.0(8) . . . . ?
Li2 C21 C22 C23 -148.2(9) . . . . ?
Li2 C21 C25 Fe3 -159.5(10) . . . . ?
Li2 C21 C25 C24 142.6(10) . . . . ?
Lu2 C39 C40 Fe4 -70.7(6) . . . . ?
Lu2 C39 C40 C41 -129.8(8) . . . . ?
Lu2 C39 C43 Fe4 76.3(5) . . . . ?
Lu2 C39 C43 C42 133.5(8) . . . . ?
Lu2 C44 C45 Fe4 72.7(6) . . . . ?
Lu2 C44 C45 C46 130.5(8) . . . . ?
Lu2 C44 C48 Fe4 -75.0(6) . . . . ?
Lu2 C44 C48 C47 -133.7(8) . . . . ?
Lu2 C49 C50 Fe5 -71.4(7) . . . . ?
Lu2 C49 C50 C51 -129.4(9) . . . . ?
Lu2 C49 C53 Fe5 77.4(5) . . . . ?
Lu2 C49 C53 C52 136.2(8) . . . . ?
Lu2 C54 C55 Fe5 -75.3(6) . . . . ?
Lu2 C54 C55 C56 -133.6(8) . . . . ?
Lu2 C54 C58 Fe5 73.9(6) . . . . ?
Lu2 C54 C58 C57 132.6(8) . . . . ?
Lu2 C59 C60 Fe6 -75.3(6) . . . . ?
Lu2 C59 C60 C61 -134.9(8) . . . . ?
Lu2 C59 C63 Fe6 74.9(7) . . . . ?
Lu2 C59 C63 C62 133.5(8) . . . . ?
Lu2 C64 C65 Fe6 72.7(6) . . . . ?
Lu2 C64 C65 C66 131.2(8) . . . . ?
Lu2 C64 C68 Fe6 -76.7(6) . . . . ?
Lu2 C64 C68 C67 -135.0(8) . . . . ?
Fe4 C39 C40 C41 -59.0(8) . . . . ?
Fe4 C39 C43 C42 57.2(8) . . . . ?
Fe4 C40 C41 C42 -58.9(7) . . . . ?
Fe4 C41 C42 C43 -60.1(7) . . . . ?
Fe4 C42 C43 C39 -58.4(7) . . . . ?
Fe4 C44 C45 C46 57.8(8) . . . . ?
Fe4 C44 C48 C47 -58.7(8) . . . . ?
Fe4 C45 C46 C47 60.2(7) . . . . ?
Fe4 C46 C47 C48 58.9(7) . . . . ?
Fe4 C47 C48 C44 59.9(8) . . . . ?
Fe5 C49 C50 C51 -58.0(8) . . . . ?
Fe5 C49 C53 C52 58.9(8) . . . . ?
Fe5 C50 C51 C52 -59.2(8) . . . . ?
Fe5 C51 C52 C53 -59.1(7) . . . . ?
Fe5 C52 C53 C49 -60.1(8) . . . . ?
Fe5 C54 C55 C56 -58.3(8) . . . . ?
Fe5 C54 C58 C57 58.7(8) . . . . ?
Fe5 C55 C56 C57 -59.8(8) . . . . ?
Fe5 C56 C57 C58 -58.9(8) . . . . ?
Fe5 C57 C58 C54 -59.2(8) . . . . ?
Fe6 C59 C60 C61 -59.6(8) . . . . ?
Fe6 C59 C63 C62 58.5(8) . . . . ?
Fe6 C60 C61 C62 -58.7(8) . . . . ?
Fe6 C61 C62 C63 -59.4(7) . . . . ?
Fe6 C62 C63 C59 -59.2(8) . . . . ?
Fe6 C64 C65 C66 58.5(8) . . . . ?
Fe6 C64 C68 C67 -58.3(8) . . . . ?
Fe6 C65 C66 C67 59.6(7) . . . . ?
Fe6 C66 C67 C68 59.1(7) . . . . ?
Fe6 C67 C68 C64 59.7(8) . . . . ?
O3 C69 C70 C71 -34.1(12) . . . . ?
O4 C73 C74 C75 -9.1(15) . . . . ?
C39 C40 C41 Fe4 59.9(8) . . . . ?
C39 C40 C41 C42 1.0(12) . . . . ?
C40 C39 C43 Fe4 -58.6(6) . . . . ?
C40 C39 C43 C42 -1.4(11) . . . . ?
C40 C41 C42 Fe4 58.2(7) . . . . ?
C40 C41 C42 C43 -1.8(12) . . . . ?
C41 C42 C43 Fe4 60.5(7) . . . . ?
C41 C42 C43 C39 2.1(12) . . . . ?
C43 C39 C40 Fe4 59.3(6) . . . . ?
C43 C39 C40 C41 0.2(11) . . . . ?
C44 C45 C46 Fe4 -59.0(8) . . . . ?
C44 C45 C46 C47 1.2(12) . . . . ?
C45 C44 C48 Fe4 58.4(7) . . . . ?
C45 C44 C48 C47 -0.4(12) . . . . ?
C45 C46 C47 Fe4 -60.2(7) . . . . ?
C45 C46 C47 C48 -1.3(12) . . . . ?
C46 C47 C48 Fe4 -58.8(7) . . . . ?
C46 C47 C48 C44 1.1(13) . . . . ?
C48 C44 C45 Fe4 -58.3(7) . . . . ?
C48 C44 C45 C46 -0.5(12) . . . . ?
C49 C50 C51 Fe5 59.0(8) . . . . ?
C49 C50 C51 C52 -0.2(13) . . . . ?
C50 C49 C53 Fe5 -59.0(7) . . . . ?
C50 C49 C53 C52 -0.1(12) . . . . ?
C50 C51 C52 Fe5 59.2(8) . . . . ?
C50 C51 C52 C53 0.1(12) . . . . ?
C51 C52 C53 Fe5 60.1(8) . . . . ?
C51 C52 C53 C49 0.0(12) . . . . ?
C53 C49 C50 Fe5 58.1(7) . . . . ?
C53 C49 C50 C51 0.2(12) . . . . ?
C54 C55 C56 Fe5 59.0(8) . . . . ?
C54 C55 C56 C57 -0.9(13) . . . . ?
C55 C54 C58 Fe5 -59.2(7) . . . . ?
C55 C54 C58 C57 -0.5(12) . . . . ?
C55 C56 C57 Fe5 59.4(8) . . . . ?
C55 C56 C57 C58 0.5(12) . . . . ?
C56 C57 C58 Fe5 59.2(8) . . . . ?
C56 C57 C58 C54 0.0(13) . . . . ?
C58 C54 C55 Fe5 59.1(7) . . . . ?
C58 C54 C55 C56 0.8(12) . . . . ?
C59 C60 C61 Fe6 59.7(8) . . . . ?
C59 C60 C61 C62 1.1(13) . . . . ?
C60 C59 C63 Fe6 -58.9(7) . . . . ?
C60 C59 C63 C62 -0.4(12) . . . . ?
C60 C61 C62 Fe6 58.2(8) . . . . ?
C60 C61 C62 C63 -1.2(13) . . . . ?
C61 C62 C63 Fe6 60.2(8) . . . . ?
C61 C62 C63 C59 1.0(13) . . . . ?
C63 C59 C60 Fe6 59.2(7) . . . . ?
C63 C59 C60 C61 -0.4(13) . . . . ?
C64 C65 C66 Fe6 -59.7(7) . . . . ?
C64 C65 C66 C67 -0.1(12) . . . . ?
C65 C64 C68 Fe6 57.9(7) . . . . ?
C65 C64 C68 C67 -0.4(11) . . . . ?
C65 C66 C67 Fe6 -59.2(7) . . . . ?
C65 C66 C67 C68 -0.1(12) . . . . ?
C66 C67 C68 Fe6 -59.3(7) . . . . ?
C66 C67 C68 C64 0.3(12) . . . . ?
C68 C64 C65 Fe6 -58.2(7) . . . . ?
C68 C64 C65 C66 0.3(11) . . . . ?
C69 O3 C72 C71 -29.2(11) . . . . ?
C69 C70 C71 C72 16.0(12) . . . . ?
C70 C71 C72 O3 6.9(12) . . . . ?
C72 O3 C69 C70 40.0(11) . . . . ?
C73 O4 C76 C75 -41.6(13) . . . . ?
C73 C74 C75 C76 -15.0(15) . . . . ?
C74 C75 C76 O4 34.4(13) . . . . ?
C76 O4 C73 C74 31.7(14) . . . . ?
Li3 O3 C69 C70 -93.6(12) . . . . ?
Li3 O3 C72 C71 106.6(11) . . . . ?
Li3 C39 C40 Fe4 -167.5(14) . . . . ?
Li3 C39 C40 C41 133.5(13) . . . . ?
Li3 C39 C43 Fe4 150.5(7) . . . . ?
Li3 C39 C43 C42 -152.3(9) . . . . ?
Li3 C49 C50 Fe5 -168.5(13) . . . . ?
Li3 C49 C50 C51 133.6(13) . . . . ?
Li3 C49 C53 Fe5 151.6(7) . . . . ?
Li3 C49 C53 C52 -149.5(9) . . . . ?
Li3 C59 C60 Fe6 -164.7(12) . . . . ?
Li3 C59 C60 C61 135.7(12) . . . . ?
Li3 C59 C63 Fe6 150.2(8) . . . . ?
Li3 C59 C63 C62 -151.2(9) . . . . ?
Li4 O4 C73 C74 -107.8(13) . . . . ?
Li4 O4 C76 C75 100.6(12) . . . . ?
Li4 C44 C45 Fe4 152.0(8) . . . . ?
Li4 C44 C45 C46 -150.2(9) . . . . ?
Li4 C44 C48 Fe4 -159.9(11) . . . . ?
Li4 C44 C48 C47 141.4(11) . . . . ?
Li4 C54 C55 Fe5 -160.6(11) . . . . ?
Li4 C54 C55 C56 141.2(11) . . . . ?
Li4 C54 C58 Fe5 153.1(8) . . . . ?
Li4 C54 C58 C57 -148.3(9) . . . . ?
Li4 C64 C65 Fe6 150.8(8) . . . . ?
Li4 C64 C65 C66 -150.8(9) . . . . ?
Li4 C64 C68 Fe6 -161.3(12) . . . . ?
Li4 C64 C68 C67 140.3(11) . . . . ?
O5 C77 C78 C79 32.9(17) . . . . ?
O6 C81 C82 C83 33.0(13) . . . . ?
O7 C85 C86 C87 34.9(15) . . . . ?
O8 C89 C90 C91 -25(3) . . . . ?
C77 O5 C80 C79 -13.0(16) . . . . ?
C77 C78 C79 C80 -39.7(15) . . . . ?
C78 C79 C80 O5 33.1(14) . . . . ?
C80 O5 C77 C78 -12.9(18) . . . . ?
C81 O6 C84 C83 -4.7(14) . . . . ?
C81 C82 C83 C84 -35.0(13) . . . . ?
C82 C83 C84 O6 25.3(14) . . . . ?
C84 O6 C81 C82 -17.9(13) . . . . ?
C85 O7 C88 C87 13.1(15) . . . . ?
C85 C86 C87 C88 -26.7(17) . . . . ?
C86 C87 C88 O7 9.2(17) . . . . ?
C88 O7 C85 C86 -30.7(15) . . . . ?
C89 O8 C92 C91 -47(3) . . . . ?
C89 C90 C91 C92 -3(2) . . . . ?
C90 C91 C92 O8 31(2) . . . . ?
C90 C91 C92A O8 -32(2) . . . . ?
C91 C90 C89A O8 25(3) . . . . ?
C92 O8 C89 C90 44(3) . . . . ?
Li5 O5 C77 C78 162.6(13) . . . . ?
Li5 O5 C80 C79 171.7(13) . . . . ?
Li5 O6 C81 C82 143.3(12) . . . . ?
Li5 O6 C84 C83 -165.9(11) . . . . ?
Li5 O7 C85 C86 170.6(13) . . . . ?
Li5 O7 C88 C87 172.4(13) . . . . ?
Li5 O8 C89 C90 -170.7(14) . . . . ?
Li5 O8 C92 C91 165.0(15) . . . . ?
Li5 O8 C92A C91 -167.0(15) . . . . ?
Li5 O8 C89A C90 173.8(15) . . . . ?
O9 C93 C94 C95 18.5(13) . . . . ?
O10 C97 C98 C99 -29.9(13) . . . . ?
O11 C101 C102 C103 -3.5(15) . . . . ?
O12 C105 C106 C107 12(2) . . . . ?
O12 C105 C1B C1A 14(3) . . . . ?
O12 C108 C1A C1B -10(3) . . . . ?
C93 O9 C96 C95 -28.7(12) . . . . ?
C93 C94 C95 C96 -34.9(12) . . . . ?
C94 C95 C96 O9 38.9(11) . . . . ?
C96 O9 C93 C94 5.3(13) . . . . ?
C97 O10 C100 C99 15.7(13) . . . . ?
C97 C98 C99 C100 38.7(13) . . . . ?
C98 C99 C100 O10 -34.4(14) . . . . ?
C100 O10 C97 C98 8.8(13) . . . . ?
C101 O11 C104 C103 -33.9(12) . . . . ?
C101 C102 C103 C104 -16.3(15) . . . . ?
C102 C103 C104 O11 30.8(14) . . . . ?
C104 O11 C101 C102 23.5(13) . . . . ?
C105 O12 C108 C107 -13.5(17) . . . . ?
C105 O12 C108 C1A 19(2) . . . . ?
C105 C106 C107 C108 -20(3) . . . . ?
C106 C107 C108 O12 21(2) . . . . ?
C108 O12 C105 C106 1.8(18) . . . . ?
C108 O12 C105 C1B -21(2) . . . . ?
C108 C1A C1B C105 -3(4) . . . . ?
Li6 O9 C93 C94 179.3(10) . . . . ?
Li6 O9 C96 C95 158.1(11) . . . . ?
Li6 O10 C97 C98 -166.7(10) . . . . ?
Li6 O10 C100 C99 -169.8(11) . . . . ?
Li6 O11 C101 C102 -175.4(10) . . . . ?
Li6 O11 C104 C103 167.7(10) . . . . ?
Li6 O12 C105 C106 -170.0(15) . . . . ?
Li6 O12 C105 C1B 167.5(19) . . . . ?
Li6 O12 C108 C107 157.7(15) . . . . ?
Li6 O12 C108 C1A -169.5(19) . . . . ?
C92A O8 C89A C90 -44(3) . . . . ?
C89A O8 C92A C91 48(3) . . . . ?
C89A C90 C91 C92A 4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_tl061               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.906 Why?
RESPONSE: The structure has one very long axis relatively other two
axes, and the diffraction intensities decrease at higher angle and 
results in lower completeness at higher resolution.
;
_vrf_PLAT213_tl061               
;
PROBLEM: Atom C53 has ADP max/min Ratio ..... 5.3 oblate
RESPONSE: Several atoms show unusal thermal ellipsoids, given the
complexity of the structure with one long axis along with the 
inherent lower data completion at higher resolution. Restraints
and/constraints were used to keep many of the atoms with worst 
behaved thermal ellipsoids. No efforts were made to add any 
further restraint / constraints for C53.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mntl072
_database_code_depnum_ccdc_archive 'CCDC 1986808'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;TAMU
United States of America
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H40 Fe3 Li2 O2 Tm, C16 H32 Li O4'
_chemical_formula_sum            'C54 H72 Fe3 Li3 O6 Tm'
_chemical_formula_weight         1174.41
_chemical_melting_point          ?
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'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.4199(15)
_cell_length_b                   63.606(8)
_cell_length_c                   13.7467(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.280(3)
_cell_angle_gamma                90
_cell_volume                     9977(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.555
_cell_measurement_theta_min      3.194
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.379
_exptl_absorpt_coefficient_mu    2.665
_exptl_absorpt_correction_T_max  0.2949
_exptl_absorpt_correction_T_min  0.1998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1080 before and 0.0536 after correction. The Ratio of minimum to maximum transmission is 0.6775. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       75
_diffrn_reflns_limit_k_min       -75
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            103328
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17226
_reflns_number_total             17342
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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)'
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.409
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1245
_refine_ls_number_reflns         17342
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.402
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+49.0562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0920
_refine_special_details          ?
_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
 C52A-C51 \\sim C52-C51 \\sim C53A-C52A \\sim C53-C52 \\sim C54-C53 \\sim
C54-C53A
 with sigma of 0.01
 O6B-C54B \\sim O6B-C54C \\sim O6B-C51C \\sim O6B-C51B
 with sigma of 0.01
 C54B-C53B \\sim C54C-C53B \\sim C52B-C51C \\sim C52B-C51B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Tm1B \\sim O1B \\sim Li1B: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C52A \\sim C53A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04
O6B \\sim C51B \\sim C52B \\sim C53B \\sim C54B \\sim C51C \\sim C54C: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 Tm1B, O1B, Li1B
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C51, C52, C53, C54, C52A, C53A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 O6B, C51B, C52B, C53B, C54B, C51C, C54C
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H51C)=Sof(H51D)=Sof(H54C)=Sof(H54D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=
 Sof(C53A)=Sof(H53C)=Sof(H53D)=1-FVAR(1)
 Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(H54A)=Sof(H54B)=FVAR(1)
 Sof(H52G)=Sof(H52H)=Sof(H53G)=Sof(H53H)=Sof(C51C)=Sof(H51G)=Sof(H51H)=
 Sof(C54C)=Sof(H54G)=Sof(H54H)=1-FVAR(2)
 Sof(C51B)=Sof(H51E)=Sof(H51F)=Sof(H52E)=Sof(H52F)=Sof(H53E)=Sof(H53F)=
 Sof(C54B)=Sof(H54E)=Sof(H54F)=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), 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), C51(H51C,H51D), C52(H52A,H52B), C53(H53A,H53B),
 C54(H54A,H54B), C54(H54C,H54D), 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(H51E,H51F), C52B(H52E,H52F), C52B(H52G,H52H), C53B(H53E,H53F),
 C53B(H53G,H53H), C54B(H54E,H54F), C52A(H52C,H52D), C53A(H53C,H53D), C51C(H51G,
 H51H), C54C(H54G,H54H)
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),
 C2B(H2B), 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Tm1 Tm 0.43112(2) 0.32154(2) 0.23766(2) 0.01392(6) Uani 1 1 d . . . . .
Fe1 Fe 0.17546(6) 0.30387(2) 0.29487(5) 0.01779(15) Uani 1 1 d . . . . .
Fe2 Fe 0.44814(6) 0.35531(2) 0.06818(5) 0.01630(15) Uani 1 1 d . . . . .
Fe3 Fe 0.66003(6) 0.30257(2) 0.34848(5) 0.01797(15) Uani 1 1 d . . . . .
O1 O 0.4351(3) 0.26623(6) 0.0214(3) 0.0253(8) Uani 1 1 d . . . . .
O2 O 0.4041(3) 0.37014(6) 0.4856(3) 0.0253(8) Uani 1 1 d . . . . .
C1 C 0.2989(5) 0.29049(8) 0.2051(4) 0.0200(11) Uani 1 1 d . . . . .
C2 C 0.2700(5) 0.27708(9) 0.2838(4) 0.0255(12) Uani 1 1 d . . . . .
H2 H 0.324909 0.271990 0.331886 0.031 Uiso 1 1 calc R . . . .
C3 C 0.1484(5) 0.27233(9) 0.2809(4) 0.0301(13) Uani 1 1 d . . . . .
H3 H 0.109479 0.263588 0.325386 0.036 Uiso 1 1 calc R . . . .
C4 C 0.0959(5) 0.28280(9) 0.2007(4) 0.0276(13) Uani 1 1 d . . . . .
H4 H 0.015280 0.282540 0.180860 0.033 Uiso 1 1 calc R . . . .
C5 C 0.1868(5) 0.29392(8) 0.1548(4) 0.0203(11) Uani 1 1 d . . . . .
H5 H 0.175325 0.302463 0.098551 0.024 Uiso 1 1 calc R . . . .
C6 C 0.2627(5) 0.33085(8) 0.3449(4) 0.0200(11) Uani 1 1 d . . . . .
C7 C 0.2276(5) 0.31759(9) 0.4238(4) 0.0226(11) Uani 1 1 d . . . . .
H7 H 0.279971 0.311758 0.471987 0.027 Uiso 1 1 calc R . . . .
C8 C 0.1035(5) 0.31441(9) 0.4197(4) 0.0247(12) Uani 1 1 d . . . . .
H8 H 0.060277 0.306202 0.463445 0.030 Uiso 1 1 calc R . . . .
C9 C 0.0568(4) 0.32577(9) 0.3382(4) 0.0226(11) Uani 1 1 d . . . . .
H9 H -0.023291 0.326566 0.317169 0.027 Uiso 1 1 calc R . . . .
C10 C 0.1531(5) 0.33577(8) 0.2940(4) 0.0220(11) Uani 1 1 d . . . . .
H10 H 0.145919 0.344546 0.238158 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4286(5) 0.32281(8) 0.0543(4) 0.0221(11) Uani 1 1 d . . . . .
C12 C 0.3344(5) 0.33448(9) 0.0046(4) 0.0249(12) Uani 1 1 d . . . . .
H12 H 0.253830 0.333104 0.018286 0.030 Uiso 1 1 calc R . . . .
C13 C 0.3780(5) 0.34817(9) -0.0668(4) 0.0271(12) Uani 1 1 d . . . . .
H13 H 0.332735 0.357228 -0.108404 0.032 Uiso 1 1 calc R . . . .
C14 C 0.5014(5) 0.34586(8) -0.0647(4) 0.0226(11) Uani 1 1 d . . . . .
H14 H 0.554371 0.353183 -0.104150 0.027 Uiso 1 1 calc R . . . .
C15 C 0.5313(5) 0.33050(8) 0.0076(4) 0.0215(11) Uani 1 1 d . . . . .
H15 H 0.608995 0.325899 0.023150 0.026 Uiso 1 1 calc R . . . .
C16 C 0.4475(5) 0.36056(8) 0.2183(4) 0.0230(11) Uani 1 1 d . . . . .
C17 C 0.3578(5) 0.37214(9) 0.1650(4) 0.0268(12) Uani 1 1 d . . . . .
H17 H 0.276427 0.370870 0.175768 0.032 Uiso 1 1 calc R . . . .
C18 C 0.4052(5) 0.38566(9) 0.0946(4) 0.0275(12) Uani 1 1 d . . . . .
H18 H 0.362225 0.394710 0.051292 0.033 Uiso 1 1 calc R . . . .
C19 C 0.5281(5) 0.38316(8) 0.1009(4) 0.0238(11) Uani 1 1 d . . . . .
H19 H 0.583389 0.390174 0.062527 0.029 Uiso 1 1 calc R . . . .
C20 C 0.5537(5) 0.36810(8) 0.1758(4) 0.0239(11) Uani 1 1 d . . . . .
H20 H 0.630421 0.363602 0.195230 0.029 Uiso 1 1 calc R . . . .
C21 C 0.5891(4) 0.29449(8) 0.2116(4) 0.0196(10) Uani 1 1 d . . . . .
C22 C 0.7085(5) 0.30231(8) 0.2083(4) 0.0219(11) Uani 1 1 d . . . . .
H22 H 0.731634 0.314119 0.171402 0.026 Uiso 1 1 calc R . . . .
C23 C 0.7865(5) 0.28975(9) 0.2683(4) 0.0252(12) Uani 1 1 d . . . . .
H23 H 0.868270 0.291965 0.278944 0.030 Uiso 1 1 calc R . . . .
C24 C 0.7204(5) 0.27362(9) 0.3085(4) 0.0246(12) Uani 1 1 d . . . . .
H24 H 0.749220 0.262761 0.350472 0.030 Uiso 1 1 calc R . . . .
C25 C 0.6020(5) 0.27650(8) 0.2749(4) 0.0233(11) Uani 1 1 d . . . . .
H25 H 0.539049 0.267647 0.292026 0.028 Uiso 1 1 calc R . . . .
C26 C 0.5519(5) 0.32703(8) 0.3924(4) 0.0222(11) Uani 1 1 d . . . . .
C27 C 0.6737(5) 0.33307(9) 0.3931(4) 0.0276(12) Uani 1 1 d . . . . .
H27 H 0.703044 0.344524 0.356953 0.033 Uiso 1 1 calc R . . . .
C28 C 0.7443(5) 0.31986(11) 0.4542(4) 0.0339(14) Uani 1 1 d . . . . .
H28 H 0.826784 0.320844 0.465103 0.041 Uiso 1 1 calc R . . . .
C29 C 0.6697(5) 0.30498(10) 0.4957(4) 0.0337(15) Uani 1 1 d . . . . .
H29 H 0.692545 0.294027 0.539490 0.040 Uiso 1 1 calc R . . . .
C30 C 0.5526(5) 0.30949(9) 0.4594(4) 0.0275(12) Uani 1 1 d . . . . .
H30 H 0.484802 0.301960 0.476989 0.033 Uiso 1 1 calc R . . . .
C31 C 0.3190(5) 0.26285(9) -0.0200(4) 0.0290(13) Uani 1 1 d . . . . .
H31A H 0.322358 0.258675 -0.089220 0.035 Uiso 1 1 calc R . . . .
H31B H 0.271686 0.275841 -0.015989 0.035 Uiso 1 1 calc R . . . .
C32 C 0.2653(5) 0.24531(9) 0.0392(4) 0.0264(12) Uani 1 1 d . . . . .
H32A H 0.229859 0.234420 -0.004141 0.032 Uiso 1 1 calc R . . . .
H32B H 0.204112 0.250949 0.081102 0.032 Uiso 1 1 calc R . . . .
C33 C 0.3673(5) 0.23620(9) 0.1011(4) 0.0298(13) Uani 1 1 d . . . . .
H33A H 0.361781 0.240222 0.170312 0.036 Uiso 1 1 calc R . . . .
H33B H 0.369504 0.220679 0.096079 0.036 Uiso 1 1 calc R . . . .
C34 C 0.4740(5) 0.24606(9) 0.0568(4) 0.0291(13) Uani 1 1 d . . . . .
H34A H 0.538515 0.247670 0.106517 0.035 Uiso 1 1 calc R . . . .
H34B H 0.501813 0.237289 0.002930 0.035 Uiso 1 1 calc R . . . .
C35 C 0.5027(6) 0.37171(11) 0.5533(4) 0.0371(15) Uani 1 1 d . . . . .
H35A H 0.511200 0.386284 0.577878 0.044 Uiso 1 1 calc R . . . .
H35B H 0.575787 0.367675 0.521640 0.044 Uiso 1 1 calc R . . . .
C36 C 0.4786(7) 0.35705(12) 0.6342(5) 0.0522(19) Uani 1 1 d . . . . .
H36A H 0.505087 0.363121 0.697613 0.063 Uiso 1 1 calc R . . . .
H36B H 0.518846 0.343439 0.625237 0.063 Uiso 1 1 calc R . . . .
C37 C 0.3448(8) 0.35416(12) 0.6290(5) 0.055(2) Uani 1 1 d . . . . .
H37A H 0.323566 0.339297 0.616258 0.066 Uiso 1 1 calc R . . . .
H37B H 0.309991 0.358683 0.690456 0.066 Uiso 1 1 calc R . . . .
C38 C 0.3039(6) 0.36808(11) 0.5451(5) 0.0429(16) Uani 1 1 d . . . . .
H38A H 0.237458 0.361528 0.507928 0.051 Uiso 1 1 calc R . . . .
H38B H 0.278857 0.381994 0.569072 0.051 Uiso 1 1 calc R . . . .
Li1 Li 0.4447(7) 0.29093(13) 0.1059(6) 0.0192(17) Uani 1 1 d . . . . .
Li2 Li 0.4166(8) 0.35200(14) 0.3738(6) 0.0208(18) Uani 1 1 d . . . . .
Tm1B Tm 0.84767(2) 0.43601(2) 0.78250(2) 0.01393(6) Uani 1 1 d . U . . .
Fe1B Fe 1.07159(6) 0.41163(2) 0.87641(5) 0.01868(15) Uani 1 1 d . . . . .
Fe2B Fe 0.87938(6) 0.46903(2) 0.60801(5) 0.01689(15) Uani 1 1 d . . . . .
Fe3B Fe 0.58862(6) 0.42726(2) 0.85311(5) 0.01576(15) Uani 1 1 d . . . . .
O1B O 0.8150(3) 0.37855(6) 0.5786(3) 0.0241(8) Uani 1 1 d . U . . .
O2B O 0.8919(3) 0.48356(6) 1.0338(3) 0.0295(9) Uani 1 1 d . . . . .
C1B C 0.9786(4) 0.40562(8) 0.7454(4) 0.0191(10) Uani 1 1 d . . . . .
C2B C 0.9734(4) 0.38831(8) 0.8139(4) 0.0203(11) Uani 1 1 d . . . . .
H2B H 0.902617 0.382749 0.837329 0.024 Uiso 1 1 calc R . . . .
C3B C 1.0870(5) 0.38066(8) 0.8417(4) 0.0236(11) Uani 1 1 d . . . . .
H3B H 1.104862 0.369587 0.886217 0.028 Uiso 1 1 calc R . . . .
C4B C 1.1686(5) 0.39277(9) 0.7902(4) 0.0280(12) Uani 1 1 d . . . . .
H4B H 1.251397 0.391194 0.793446 0.034 Uiso 1 1 calc R . . . .
C5B C 1.1040(5) 0.40767(9) 0.7327(4) 0.0229(11) Uani 1 1 d . . . . .
H5B H 1.138311 0.417709 0.691347 0.028 Uiso 1 1 calc R . . . .
C6B C 0.9900(5) 0.43842(8) 0.9264(4) 0.0241(11) Uani 1 1 d . . . . .
C7B C 0.9898(5) 0.42158(9) 0.9971(4) 0.0272(12) Uani 1 1 d . . . . .
H7B H 0.921216 0.415762 1.023234 0.033 Uiso 1 1 calc R . . . .
C8B C 1.1065(5) 0.41484(10) 1.0225(4) 0.0318(13) Uani 1 1 d . . . . .
H8B H 1.128068 0.403874 1.066563 0.038 Uiso 1 1 calc R . . . .
C9B C 1.1842(5) 0.42755(9) 0.9698(4) 0.0309(13) Uani 1 1 d . . . . .
H9B H 1.267291 0.426686 0.971721 0.037 Uiso 1 1 calc R . . . .
C10B C 1.1136(5) 0.44180(8) 0.9136(4) 0.0254(12) Uani 1 1 d . . . . .
H10B H 1.144071 0.452310 0.872510 0.030 Uiso 1 1 calc R . . . .
C11B C 0.8184(5) 0.43801(8) 0.6001(4) 0.0197(10) Uani 1 1 d . . . . .
C12B C 0.9199(5) 0.44132(8) 0.5420(4) 0.0255(12) Uani 1 1 d . . . . .
H12B H 0.991410 0.433790 0.550191 0.031 Uiso 1 1 calc R . . . .
C13B C 0.8983(6) 0.45740(9) 0.4708(4) 0.0298(13) Uani 1 1 d . . . . .
H13B H 0.952017 0.462344 0.424918 0.036 Uiso 1 1 calc R . . . .
C14B C 0.7831(5) 0.46452(9) 0.4812(4) 0.0303(13) Uani 1 1 d . . . . .
H14B H 0.744473 0.475120 0.443305 0.036 Uiso 1 1 calc R . . . .
C15B C 0.7344(5) 0.45306(8) 0.5585(4) 0.0214(11) Uani 1 1 d . . . . .
H15B H 0.657216 0.454966 0.580163 0.026 Uiso 1 1 calc R . . . .
C16B C 0.9069(4) 0.47357(8) 0.7579(4) 0.0199(11) Uani 1 1 d . . . . .
C17B C 1.0128(5) 0.47640(8) 0.7055(4) 0.0223(11) Uani 1 1 d . . . . .
H17B H 1.082621 0.468553 0.717676 0.027 Uiso 1 1 calc R . . . .
C18B C 0.9999(5) 0.49251(8) 0.6327(4) 0.0248(12) Uani 1 1 d . . . . .
H18B H 1.057667 0.496935 0.589290 0.030 Uiso 1 1 calc R . . . .
C19B C 0.8844(5) 0.50058(8) 0.6381(4) 0.0255(12) Uani 1 1 d . . . . .
H19B H 0.850426 0.511474 0.599052 0.031 Uiso 1 1 calc R . . . .
C20B C 0.8290(5) 0.48923(8) 0.7131(4) 0.0224(11) Uani 1 1 d . . . . .
H20B H 0.750860 0.491615 0.731542 0.027 Uiso 1 1 calc R . . . .
C21B C 0.6872(4) 0.40873(8) 0.7613(3) 0.0175(10) Uani 1 1 d . . . . .
C22B C 0.5807(4) 0.41659(8) 0.7133(4) 0.0185(10) Uani 1 1 d . . . . .
H22B H 0.578523 0.424982 0.656092 0.022 Uiso 1 1 calc R . . . .
C23B C 0.4792(4) 0.41009(8) 0.7630(4) 0.0199(11) Uani 1 1 d . . . . .
H23B H 0.400151 0.413462 0.745407 0.024 Uiso 1 1 calc R . . . .
C24B C 0.5184(5) 0.39771(8) 0.8435(4) 0.0208(11) Uani 1 1 d . . . . .
H24B H 0.470795 0.391163 0.889864 0.025 Uiso 1 1 calc R . . . .
C25B C 0.6434(4) 0.39693(8) 0.8417(4) 0.0187(10) Uani 1 1 d . . . . .
H25B H 0.691754 0.389536 0.887932 0.022 Uiso 1 1 calc R . . . .
C26B C 0.7037(5) 0.45148(8) 0.8966(4) 0.0216(11) Uani 1 1 d . . . . .
C27B C 0.5962(5) 0.45922(8) 0.8511(4) 0.0218(11) Uani 1 1 d . . . . .
H27B H 0.592678 0.467824 0.794594 0.026 Uiso 1 1 calc R . . . .
C28B C 0.4959(5) 0.45243(9) 0.9008(4) 0.0248(12) Uani 1 1 d . . . . .
H28B H 0.416491 0.455651 0.883893 0.030 Uiso 1 1 calc R . . . .
C29B C 0.5376(5) 0.43988(9) 0.9808(4) 0.0250(12) Uani 1 1 d . . . . .
H29B H 0.491051 0.433055 1.027075 0.030 Uiso 1 1 calc R . . . .
C30B C 0.6618(5) 0.43949(8) 0.9783(4) 0.0218(11) Uani 1 1 d . . . . .
H30B H 0.711324 0.432282 1.024357 0.026 Uiso 1 1 calc R . . . .
C31B C 0.7968(5) 0.35997(9) 0.6360(4) 0.0286(12) Uani 1 1 d . . . . .
H31C H 0.736763 0.350880 0.603441 0.034 Uiso 1 1 calc R . . . .
H31D H 0.769404 0.363901 0.700901 0.034 Uiso 1 1 calc R . . . .
C32B C 0.9124(6) 0.34836(10) 0.6464(5) 0.0375(15) Uani 1 1 d . . . . .
H32C H 0.903434 0.333554 0.625181 0.045 Uiso 1 1 calc R . . . .
H32D H 0.943167 0.348631 0.714717 0.045 Uiso 1 1 calc R . . . .
C33B C 0.9931(5) 0.36029(11) 0.5804(5) 0.0422(17) Uani 1 1 d . . . . .
H33C H 1.038481 0.350483 0.540576 0.051 Uiso 1 1 calc R . . . .
H33D H 1.048147 0.369337 0.618829 0.051 Uiso 1 1 calc R . . . .
C34B C 0.9095(6) 0.37348(10) 0.5164(5) 0.0375(15) Uani 1 1 d . . . . .
H34C H 0.948626 0.386396 0.494090 0.045 Uiso 1 1 calc R . . . .
H34D H 0.880569 0.365379 0.458874 0.045 Uiso 1 1 calc R . . . .
C35B C 0.7936(6) 0.48901(11) 1.0903(4) 0.0402(15) Uani 1 1 d . . . . .
H35C H 0.719275 0.485449 1.054526 0.048 Uiso 1 1 calc R . . . .
H35D H 0.793844 0.504261 1.104760 0.048 Uiso 1 1 calc R . . . .
C36B C 0.8060(6) 0.47646(12) 1.1832(5) 0.0431(16) Uani 1 1 d . . . . .
H36C H 0.744113 0.465592 1.185729 0.052 Uiso 1 1 calc R . . . .
H36D H 0.801040 0.485713 1.240814 0.052 Uiso 1 1 calc R . . . .
C37B C 0.9269(6) 0.46636(11) 1.1798(5) 0.0439(16) Uani 1 1 d . . . . .
H37C H 0.970444 0.467757 1.243212 0.053 Uiso 1 1 calc R . . . .
H37D H 0.920675 0.451278 1.162623 0.053 Uiso 1 1 calc R . . . .
C38B C 0.9855(6) 0.47849(11) 1.1021(4) 0.0397(15) Uani 1 1 d . . . . .
H38C H 1.022782 0.491392 1.129087 0.048 Uiso 1 1 calc R . . . .
H38D H 1.045782 0.469838 1.071246 0.048 Uiso 1 1 calc R . . . .
Li1B Li 0.8175(8) 0.40503(12) 0.6489(6) 0.0184(17) Uani 1 1 d . U . . .
Li2B Li 0.8763(7) 0.46677(14) 0.9166(6) 0.0215(18) Uani 1 1 d . . . . .
O3 O 0.8639(3) 0.27301(6) 0.9857(3) 0.0313(9) Uani 1 1 d . . . . .
O4 O 0.7109(3) 0.29999(7) 0.8430(3) 0.0330(9) Uani 1 1 d . . . . .
O5 O 0.8719(3) 0.32597(6) 0.9989(3) 0.0244(8) Uani 1 1 d . . . . .
O6 O 0.9882(3) 0.30258(7) 0.8343(3) 0.0323(9) Uani 1 1 d . . . . .
C39 C 0.9572(5) 0.25854(10) 0.9678(5) 0.0353(14) Uani 1 1 d . . . . .
H39A H 1.033705 0.264874 0.987456 0.042 Uiso 1 1 calc R . . . .
H39B H 0.957801 0.255041 0.897660 0.042 Uiso 1 1 calc R . . . .
C40 C 0.9364(5) 0.23885(10) 1.0270(5) 0.0355(14) Uani 1 1 d . . . . .
H40A H 1.010291 0.233737 1.058968 0.043 Uiso 1 1 calc R . . . .
H40B H 0.902004 0.227507 0.985720 0.043 Uiso 1 1 calc R . . . .
C41 C 0.8505(5) 0.24623(9) 1.1021(4) 0.0315(13) Uani 1 1 d . . . . .
H41A H 0.800386 0.234537 1.123439 0.038 Uiso 1 1 calc R . . . .
H41B H 0.892023 0.252484 1.159714 0.038 Uiso 1 1 calc R . . . .
C42 C 0.7805(5) 0.26235(10) 1.0465(4) 0.0293(13) Uani 1 1 d . . . . .
H42A H 0.717660 0.255599 1.005808 0.035 Uiso 1 1 calc R . . . .
H42B H 0.744428 0.272418 1.091331 0.035 Uiso 1 1 calc R . . . .
C43 C 0.6152(5) 0.28678(10) 0.8756(5) 0.0347(14) Uani 1 1 d . . . . .
H43A H 0.603630 0.288959 0.945841 0.042 Uiso 1 1 calc R . . . .
H43B H 0.632883 0.271746 0.864618 0.042 Uiso 1 1 calc R . . . .
C44 C 0.5076(5) 0.29323(11) 0.8167(5) 0.0373(15) Uani 1 1 d . . . . .
H44A H 0.455537 0.281058 0.802824 0.045 Uiso 1 1 calc R . . . .
H44B H 0.463247 0.304216 0.850555 0.045 Uiso 1 1 calc R . . . .
C45 C 0.5573(6) 0.30157(13) 0.7257(5) 0.0480(18) Uani 1 1 d . . . . .
H45A H 0.502928 0.311682 0.692939 0.058 Uiso 1 1 calc R . . . .
H45B H 0.574076 0.290038 0.679907 0.058 Uiso 1 1 calc R . . . .
C46 C 0.6693(5) 0.31235(10) 0.7613(4) 0.0337(14) Uani 1 1 d . . . . .
H46A H 0.727426 0.312538 0.709792 0.040 Uiso 1 1 calc R . . . .
H46B H 0.653489 0.326994 0.781428 0.040 Uiso 1 1 calc R . . . .
C47 C 0.9461(5) 0.33064(9) 1.0831(4) 0.0282(12) Uani 1 1 d . . . . .
H47A H 1.028455 0.332476 1.064760 0.034 Uiso 1 1 calc R . . . .
H47B H 0.942667 0.319207 1.131785 0.034 Uiso 1 1 calc R . . . .
C48 C 0.8979(6) 0.35099(10) 1.1235(5) 0.0396(15) Uani 1 1 d . . . . .
H48A H 0.836516 0.348146 1.170595 0.048 Uiso 1 1 calc R . . . .
H48B H 0.960942 0.359447 1.155871 0.048 Uiso 1 1 calc R . . . .
C49 C 0.8477(8) 0.36201(10) 1.0346(5) 0.0475(18) Uani 1 1 d . . . . .
H49A H 0.769599 0.367927 1.047528 0.057 Uiso 1 1 calc R . . . .
H49B H 0.899780 0.373611 1.015504 0.057 Uiso 1 1 calc R . . . .
C50 C 0.8378(5) 0.34583(9) 0.9559(4) 0.0298(13) Uani 1 1 d . . . . .
H50A H 0.756279 0.345090 0.928841 0.036 Uiso 1 1 calc R . . . .
H50B H 0.889999 0.349443 0.902508 0.036 Uiso 1 1 calc R . . . .
C51 C 1.0030(5) 0.29185(11) 0.7431(5) 0.0383(15) Uani 1 1 d D U . . .
H51A H 0.960071 0.299241 0.689261 0.046 Uiso 0.63(2) 1 calc R . P A 1
H51B H 0.973807 0.277223 0.746392 0.046 Uiso 0.63(2) 1 calc R . P A 1
H51C H 0.933630 0.294035 0.698729 0.046 Uiso 0.37(2) 1 calc R . P A 2
H51D H 1.013650 0.276576 0.753959 0.046 Uiso 0.37(2) 1 calc R . P A 2
C52 C 1.1338(7) 0.2922(2) 0.7284(11) 0.044(3) Uani 0.63(2) 1 d D U P A 1
H52A H 1.151464 0.291324 0.658570 0.053 Uiso 0.63(2) 1 calc R . P A 1
H52B H 1.174505 0.280646 0.764272 0.053 Uiso 0.63(2) 1 calc R . P A 1
C53 C 1.1661(12) 0.3135(2) 0.7710(8) 0.043(3) Uani 0.63(2) 1 d D U P A 1
H53A H 1.142037 0.325099 0.726500 0.051 Uiso 0.63(2) 1 calc R . P A 1
H53B H 1.251211 0.314586 0.787088 0.051 Uiso 0.63(2) 1 calc R . P A 1
C54 C 1.0950(5) 0.31336(11) 0.8620(4) 0.0358(14) Uani 1 1 d D U . . .
H54A H 1.137605 0.305849 0.915614 0.043 Uiso 0.63(2) 1 calc R . P A 1
H54B H 1.078457 0.327878 0.883375 0.043 Uiso 0.63(2) 1 calc R . P A 1
H54C H 1.120457 0.309608 0.929429 0.043 Uiso 0.37(2) 1 calc R . P A 2
H54D H 1.083269 0.328762 0.858426 0.043 Uiso 0.37(2) 1 calc R . P A 2
Li3 Li 0.8563(8) 0.30045(14) 0.9204(7) 0.027(2) Uani 1 1 d . . . . .
O3B O 0.3605(5) 0.45630(7) 0.4827(3) 0.0486(13) Uani 1 1 d . . . . .
O4B O 0.3749(4) 0.46641(7) 0.2565(3) 0.0348(10) Uani 1 1 d . . . . .
O5B O 0.5251(4) 0.43117(7) 0.3420(3) 0.0346(10) Uani 1 1 d . . . . .
O6B O 0.2477(4) 0.42644(7) 0.3354(4) 0.0469(12) Uani 1 1 d D U . . .
C39B C 0.3140(9) 0.44443(13) 0.5620(5) 0.067(3) Uani 1 1 d . . . . .
H39C H 0.352275 0.430485 0.567129 0.080 Uiso 1 1 calc R . . . .
H39D H 0.228588 0.442324 0.551303 0.080 Uiso 1 1 calc R . . . .
C40B C 0.3383(6) 0.45668(12) 0.6510(5) 0.0458(17) Uani 1 1 d . . . . .
H40C H 0.416166 0.453166 0.680899 0.055 Uiso 1 1 calc R . . . .
H40D H 0.277628 0.454269 0.699299 0.055 Uiso 1 1 calc R . . . .
C41B C 0.3350(7) 0.47887(12) 0.6143(5) 0.0499(18) Uani 1 1 d . . . . .
H41C H 0.380573 0.488389 0.658333 0.060 Uiso 1 1 calc R . . . .
H41D H 0.253466 0.484103 0.606594 0.060 Uiso 1 1 calc R . . . .
C42B C 0.3910(6) 0.47683(10) 0.5167(5) 0.0385(15) Uani 1 1 d . . . . .
H42C H 0.360358 0.487684 0.470828 0.046 Uiso 1 1 calc R . . . .
H42D H 0.477181 0.478363 0.524209 0.046 Uiso 1 1 calc R . . . .
C43B C 0.4657(6) 0.48152(10) 0.2447(5) 0.0369(15) Uani 1 1 d . . . . .
H43C H 0.540726 0.476294 0.273958 0.044 Uiso 1 1 calc R . . . .
H43D H 0.445738 0.494928 0.276625 0.044 Uiso 1 1 calc R . . . .
C44B C 0.4754(7) 0.48468(11) 0.1378(5) 0.052(2) Uani 1 1 d . . . . .
H44C H 0.527196 0.474014 0.109414 0.063 Uiso 1 1 calc R . . . .
H44D H 0.505177 0.498895 0.122996 0.063 Uiso 1 1 calc R . . . .
C45B C 0.3502(8) 0.48199(12) 0.1011(5) 0.056(2) Uani 1 1 d . . . . .
H45C H 0.346162 0.477358 0.032302 0.067 Uiso 1 1 calc R . . . .
H45D H 0.305541 0.495230 0.107060 0.067 Uiso 1 1 calc R . . . .
C46B C 0.3046(6) 0.46522(12) 0.1671(5) 0.0472(18) Uani 1 1 d . . . . .
H46C H 0.221056 0.467749 0.179776 0.057 Uiso 1 1 calc R . . . .
H46D H 0.312088 0.451171 0.137014 0.057 Uiso 1 1 calc R . . . .
C47B C 0.5715(6) 0.41588(12) 0.4110(5) 0.0480(18) Uani 1 1 d . . . . .
H47C H 0.515166 0.404204 0.418374 0.058 Uiso 1 1 calc R . . . .
H47D H 0.586884 0.422480 0.475479 0.058 Uiso 1 1 calc R . . . .
C48B C 0.6841(9) 0.40784(16) 0.3705(6) 0.078(3) Uani 1 1 d . . . . .
H48C H 0.750910 0.410481 0.416999 0.093 Uiso 1 1 calc R . . . .
H48D H 0.678788 0.392542 0.357860 0.093 Uiso 1 1 calc R . . . .
C49B C 0.6996(7) 0.41947(13) 0.2787(6) 0.056(2) Uani 1 1 d . . . . .
H49C H 0.728919 0.410069 0.227696 0.067 Uiso 1 1 calc R . . . .
H49D H 0.755212 0.431286 0.288840 0.067 Uiso 1 1 calc R . . . .
C50B C 0.5793(6) 0.42734(11) 0.2516(5) 0.0382(15) Uani 1 1 d . . . . .
H50C H 0.583437 0.440445 0.213023 0.046 Uiso 1 1 calc R . . . .
H50D H 0.534749 0.416694 0.212826 0.046 Uiso 1 1 calc R . . . .
C51B C 0.1301(8) 0.4329(2) 0.3535(15) 0.052(4) Uani 0.489(17) 1 d D U P B 1
H51E H 0.111894 0.446434 0.320302 0.062 Uiso 0.489(17) 1 calc R . P B 1
H51F H 0.120023 0.434775 0.424213 0.062 Uiso 0.489(17) 1 calc R . P B 1
C52B C 0.0503(8) 0.41551(14) 0.3132(7) 0.071(2) Uani 1 1 d D U . . .
H52E H -0.016827 0.413215 0.355342 0.085 Uiso 0.489(17) 1 calc R . P B 1
H52F H 0.020255 0.418869 0.246451 0.085 Uiso 0.489(17) 1 calc R . P B 1
H52G H 0.017143 0.417885 0.377723 0.085 Uiso 0.511(17) 1 calc R . P B 2
H52H H -0.014068 0.414398 0.263049 0.085 Uiso 0.511(17) 1 calc R . P B 2
C53B C 0.1269(7) 0.39714(14) 0.3133(8) 0.071(2) Uani 1 1 d D U . . .
H53E H 0.104081 0.387617 0.258804 0.085 Uiso 0.489(17) 1 calc R . P B 1
H53F H 0.121910 0.389296 0.375199 0.085 Uiso 0.489(17) 1 calc R . P B 1
H53G H 0.135068 0.391836 0.246201 0.085 Uiso 0.511(17) 1 calc R . P B 2
H53H H 0.094689 0.385749 0.353409 0.085 Uiso 0.511(17) 1 calc R . P B 2
C54B C 0.2506(10) 0.40543(18) 0.3017(16) 0.049(4) Uani 0.489(17) 1 d D U P B 1
H54E H 0.308141 0.397037 0.341016 0.059 Uiso 0.489(17) 1 calc R . P B 1
H54F H 0.271997 0.404923 0.232627 0.059 Uiso 0.489(17) 1 calc R . P B 1
Li3B Li 0.3768(10) 0.44534(17) 0.3539(8) 0.040(3) Uani 1 1 d . . . . .
C52A C 1.1122(14) 0.3014(4) 0.7002(12) 0.046(4) Uani 0.37(2) 1 d D U P A 2
H52C H 1.151966 0.291239 0.658233 0.056 Uiso 0.37(2) 1 calc R . P A 2
H52D H 1.092918 0.314270 0.662184 0.056 Uiso 0.37(2) 1 calc R . P A 2
C53A C 1.1866(13) 0.3065(5) 0.7911(11) 0.040(4) Uani 0.37(2) 1 d D U P A 2
H53C H 1.242801 0.317975 0.778966 0.048 Uiso 0.37(2) 1 calc R . P A 2
H53D H 1.230186 0.293986 0.815376 0.048 Uiso 0.37(2) 1 calc R . P A 2
C51C C 0.1368(8) 0.4322(2) 0.2887(12) 0.053(4) Uani 0.511(17) 1 d D U P B 2
H51G H 0.144285 0.433110 0.217309 0.064 Uiso 0.511(17) 1 calc R . P B 2
H51H H 0.110886 0.446057 0.312722 0.064 Uiso 0.511(17) 1 calc R . P B 2
C54C C 0.2443(12) 0.40445(15) 0.3561(13) 0.052(4) Uani 0.511(17) 1 d D U P B 2
H54G H 0.250023 0.401905 0.427129 0.063 Uiso 0.511(17) 1 calc R . P B 2
H54H H 0.309372 0.397025 0.325209 0.063 Uiso 0.511(17) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Tm1 Fe1 3.2538(8) . ?
Tm1 Fe2 3.1806(8) . ?
Tm1 Fe3 3.2083(8) . ?
Tm1 C1 2.515(5) . ?
Tm1 C6 2.539(5) . ?
Tm1 C11 2.521(5) . ?
Tm1 C16 2.504(5) . ?
Tm1 C21 2.529(5) . ?
Tm1 C26 2.513(5) . ?
Tm1 Li1 2.668(8) . ?
Tm1 Li2 2.703(8) . ?
Fe1 C1 2.091(5) . ?
Fe1 C2 2.026(6) . ?
Fe1 C3 2.038(5) . ?
Fe1 C4 2.050(5) . ?
Fe1 C5 2.036(5) . ?
Fe1 C6 2.087(5) . ?
Fe1 C7 2.043(5) . ?
Fe1 C8 2.044(5) . ?
Fe1 C9 2.048(5) . ?
Fe1 C10 2.045(5) . ?
Fe2 C11 2.087(5) . ?
Fe2 C12 2.029(5) . ?
Fe2 C13 2.043(5) . ?
Fe2 C14 2.039(5) . ?
Fe2 C15 2.037(5) . ?
Fe2 C16 2.091(5) . ?
Fe2 C17 2.023(6) . ?
Fe2 C18 2.028(5) . ?
Fe2 C19 2.035(5) . ?
Fe2 C20 2.040(5) . ?
Fe3 C21 2.083(5) . ?
Fe3 C22 2.026(5) . ?
Fe3 C23 2.023(5) . ?
Fe3 C24 2.049(5) . ?
Fe3 C25 2.039(5) . ?
Fe3 C26 2.090(5) . ?
Fe3 C27 2.039(6) . ?
Fe3 C28 2.033(6) . ?
Fe3 C29 2.028(5) . ?
Fe3 C30 2.042(5) . ?
O1 C31 1.438(7) . ?
O1 C34 1.437(7) . ?
O1 Li1 1.955(9) . ?
O2 C35 1.436(7) . ?
O2 C38 1.440(7) . ?
O2 Li2 1.932(9) . ?
C1 C2 1.427(7) . ?
C1 C5 1.447(7) . ?
C1 Li1 2.194(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.420(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.443(7) . ?
C6 C10 1.444(7) . ?
C6 Li2 2.237(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.431(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.427(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.455(8) . ?
C11 C15 1.445(8) . ?
C11 Li1 2.154(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.417(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.416(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.426(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.438(8) . ?
C16 C20 1.448(8) . ?
C16 Li2 2.246(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.419(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.412(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.428(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.453(7) . ?
C21 C25 1.441(7) . ?
C21 Li1 2.166(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.433(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.424(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.443(8) . ?
C26 C30 1.446(8) . ?
C26 Li2 2.223(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.417(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.409(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.438(8) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.524(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.528(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.519(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.486(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.538(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.513(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Tm1B Fe1B 3.2169(8) . ?
Tm1B Fe2B 3.2193(8) . ?
Tm1B Fe3B 3.1988(8) . ?
Tm1B C1B 2.509(5) . ?
Tm1B C6B 2.515(5) . ?
Tm1B C11B 2.519(5) . ?
Tm1B C16B 2.509(5) . ?
Tm1B C21B 2.533(5) . ?
Tm1B C26B 2.518(5) . ?
Tm1B Li1B 2.706(8) . ?
Tm1B Li2B 2.699(8) . ?
Fe1B C1B 2.090(5) . ?
Fe1B C2B 2.030(5) . ?
Fe1B C3B 2.036(5) . ?
Fe1B C4B 2.044(6) . ?
Fe1B C5B 2.039(5) . ?
Fe1B C6B 2.073(5) . ?
Fe1B C7B 2.037(6) . ?
Fe1B C8B 2.042(6) . ?
Fe1B C9B 2.048(5) . ?
Fe1B C10B 2.039(5) . ?
Fe2B C11B 2.094(5) . ?
Fe2B C12B 2.043(5) . ?
Fe2B C13B 2.046(5) . ?
Fe2B C14B 2.044(6) . ?
Fe2B C15B 2.036(5) . ?
Fe2B C16B 2.093(5) . ?
Fe2B C17B 2.043(5) . ?
Fe2B C18B 2.050(5) . ?
Fe2B C19B 2.049(5) . ?
Fe2B C20B 2.033(5) . ?
Fe3B C21B 2.089(5) . ?
Fe3B C22B 2.037(5) . ?
Fe3B C23B 2.040(5) . ?
Fe3B C24B 2.046(5) . ?
Fe3B C25B 2.036(5) . ?
Fe3B C26B 2.097(5) . ?
Fe3B C27B 2.034(5) . ?
Fe3B C28B 2.042(5) . ?
Fe3B C29B 2.036(5) . ?
Fe3B C30B 2.037(5) . ?
O1B C31B 1.441(7) . ?
O1B C34B 1.440(7) . ?
O1B Li1B 1.942(9) . ?
O2B C35B 1.433(7) . ?
O2B C38B 1.431(7) . ?
O2B Li2B 1.935(9) . ?
C1B C2B 1.452(7) . ?
C1B C5B 1.455(7) . ?
C1B Li1B 2.225(10) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.424(7) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.420(8) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.421(8) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.446(8) . ?
C6B C10B 1.446(8) . ?
C6B Li2B 2.223(10) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.429(8) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.420(9) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.420(8) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.448(8) . ?
C11B C15B 1.456(7) . ?
C11B Li1B 2.202(9) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.431(8) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.405(9) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.419(8) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.444(7) . ?
C16B C20B 1.456(7) . ?
C16B Li2B 2.264(10) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.435(8) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.420(8) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.427(8) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.449(7) . ?
C21B C25B 1.442(7) . ?
C21B Li1B 2.200(10) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.430(7) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.416(7) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.429(7) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.442(8) . ?
C26B C30B 1.454(7) . ?
C26B Li2B 2.205(10) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.423(8) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.425(8) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.420(8) . ?
C30B H30B 0.9500 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.514(8) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.521(10) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.523(10) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.508(9) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.525(10) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.497(10) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
O3 C39 1.436(7) . ?
O3 C42 1.459(7) . ?
O3 Li3 1.963(10) . ?
O4 C43 1.463(7) . ?
O4 C46 1.436(7) . ?
O4 Li3 1.937(10) . ?
O5 C47 1.438(6) . ?
O5 C50 1.442(7) . ?
O5 Li3 1.953(10) . ?
O6 C51 1.443(7) . ?
O6 C54 1.437(7) . ?
O6 Li3 1.957(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.517(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.526(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.492(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.502(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.492(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.515(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.520(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.502(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.495(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 C52 1.516(8) . ?
C51 C52A 1.528(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.517(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.518(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C54 C53A 1.521(9) . ?
O3B C39B 1.444(8) . ?
O3B C42B 1.426(8) . ?
O3B Li3B 1.919(12) . ?
O4B C43B 1.428(7) . ?
O4B C46B 1.442(8) . ?
O4B Li3B 1.894(11) . ?
O5B C47B 1.445(8) . ?
O5B C50B 1.431(7) . ?
O5B Li3B 1.931(12) . ?
O6B C51B 1.436(9) . ?
O6B C54B 1.415(9) . ?
O6B Li3B 1.912(13) . ?
O6B C51C 1.444(9) . ?
O6B C54C 1.428(9) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.468(11) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.499(10) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.514(10) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.492(10) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B C45B 1.506(12) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.506(11) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C48B 1.511(12) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B C49B 1.479(12) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C50B 1.496(10) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B H51E 0.9900 . ?
C51B H51F 0.9900 . ?
C51B C52B 1.526(11) . ?
C52B H52E 0.9900 . ?
C52B H52F 0.9900 . ?
C52B H52G 0.9900 . ?
C52B H52H 0.9900 . ?
C52B C53B 1.459(12) . ?
C52B C51C 1.499(11) . ?
C53B H53E 0.9900 . ?
C53B H53F 0.9900 . ?
C53B H53G 0.9900 . ?
C53B H53H 0.9900 . ?
C53B C54B 1.523(11) . ?
C53B C54C 1.516(11) . ?
C54B H54E 0.9900 . ?
C54B H54F 0.9900 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.517(9) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C51C H51G 0.9900 . ?
C51C H51H 0.9900 . ?
C54C H54G 0.9900 . ?
C54C H54H 0.9900 . ?

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
Fe2 Tm1 Fe1 119.46(2) . . ?
Fe2 Tm1 Fe3 121.97(2) . . ?
Fe3 Tm1 Fe1 118.51(2) . . ?
C1 Tm1 Fe1 39.98(11) . . ?
C1 Tm1 Fe2 116.98(12) . . ?
C1 Tm1 Fe3 105.14(13) . . ?
C1 Tm1 C6 79.81(15) . . ?
C1 Tm1 C11 82.20(16) . . ?
C1 Tm1 C21 82.38(17) . . ?
C1 Tm1 Li1 50.0(2) . . ?
C1 Tm1 Li2 129.3(2) . . ?
C6 Tm1 Fe1 39.88(11) . . ?
C6 Tm1 Fe2 109.71(12) . . ?
C6 Tm1 Fe3 115.72(12) . . ?
C6 Tm1 Li1 129.1(2) . . ?
C6 Tm1 Li2 50.4(2) . . ?
C11 Tm1 Fe1 106.14(12) . . ?
C11 Tm1 Fe2 40.93(12) . . ?
C11 Tm1 Fe3 117.62(13) . . ?
C11 Tm1 C6 126.43(18) . . ?
C11 Tm1 C21 81.97(17) . . ?
C11 Tm1 Li1 48.9(2) . . ?
C11 Tm1 Li2 132.1(2) . . ?
C16 Tm1 Fe1 116.08(13) . . ?
C16 Tm1 Fe2 41.05(11) . . ?
C16 Tm1 Fe3 111.11(13) . . ?
C16 Tm1 C1 143.74(18) . . ?
C16 Tm1 C6 83.80(17) . . ?
C16 Tm1 C11 81.96(16) . . ?
C16 Tm1 C21 127.04(17) . . ?
C16 Tm1 C26 84.91(17) . . ?
C16 Tm1 Li1 130.1(2) . . ?
C16 Tm1 Li2 50.9(2) . . ?
C21 Tm1 Fe1 116.84(12) . . ?
C21 Tm1 Fe2 106.92(12) . . ?
C21 Tm1 Fe3 40.43(11) . . ?
C21 Tm1 C6 143.33(17) . . ?
C21 Tm1 Li1 49.2(2) . . ?
C21 Tm1 Li2 130.5(2) . . ?
C26 Tm1 Fe1 108.12(13) . . ?
C26 Tm1 Fe2 118.60(13) . . ?
C26 Tm1 Fe3 40.61(11) . . ?
C26 Tm1 C1 124.41(17) . . ?
C26 Tm1 C6 83.08(17) . . ?
C26 Tm1 C11 145.68(18) . . ?
C26 Tm1 C21 80.99(16) . . ?
C26 Tm1 Li1 129.1(2) . . ?
C26 Tm1 Li2 50.3(2) . . ?
Li1 Tm1 Fe1 89.38(18) . . ?
Li1 Tm1 Fe2 89.35(18) . . ?
Li1 Tm1 Fe3 88.82(18) . . ?
Li1 Tm1 Li2 178.9(3) . . ?
Li2 Tm1 Fe1 90.00(18) . . ?
Li2 Tm1 Fe2 91.73(19) . . ?
Li2 Tm1 Fe3 90.69(19) . . ?
C1 Fe1 Tm1 50.62(14) . . ?
C2 Fe1 Tm1 77.68(16) . . ?
C2 Fe1 C1 40.5(2) . . ?
C2 Fe1 C3 40.9(2) . . ?
C2 Fe1 C4 68.1(2) . . ?
C2 Fe1 C5 67.2(2) . . ?
C2 Fe1 C6 117.9(2) . . ?
C2 Fe1 C7 106.7(2) . . ?
C2 Fe1 C8 124.9(2) . . ?
C2 Fe1 C9 162.6(2) . . ?
C2 Fe1 C10 154.3(2) . . ?
C3 Fe1 Tm1 116.83(16) . . ?
C3 Fe1 C1 69.3(2) . . ?
C3 Fe1 C4 40.1(2) . . ?
C3 Fe1 C6 155.4(2) . . ?
C3 Fe1 C7 122.7(2) . . ?
C3 Fe1 C8 109.7(2) . . ?
C3 Fe1 C9 126.7(2) . . ?
C3 Fe1 C10 163.3(2) . . ?
C4 Fe1 Tm1 116.91(15) . . ?
C4 Fe1 C1 69.7(2) . . ?
C4 Fe1 C6 159.9(2) . . ?
C5 Fe1 Tm1 77.73(15) . . ?
C5 Fe1 C1 41.0(2) . . ?
C5 Fe1 C3 67.6(2) . . ?
C5 Fe1 C4 40.8(2) . . ?
C5 Fe1 C6 121.3(2) . . ?
C5 Fe1 C7 157.8(2) . . ?
C5 Fe1 C8 159.8(2) . . ?
C5 Fe1 C9 123.7(2) . . ?
C5 Fe1 C10 108.4(2) . . ?
C6 Fe1 Tm1 51.29(14) . . ?
C6 Fe1 C1 101.8(2) . . ?
C7 Fe1 Tm1 80.13(15) . . ?
C7 Fe1 C1 120.4(2) . . ?
C7 Fe1 C4 159.0(2) . . ?
C7 Fe1 C6 40.9(2) . . ?
C7 Fe1 C8 41.0(2) . . ?
C7 Fe1 C9 68.3(2) . . ?
C7 Fe1 C10 67.3(2) . . ?
C8 Fe1 Tm1 118.95(16) . . ?
C8 Fe1 C1 158.7(2) . . ?
C8 Fe1 C4 124.1(2) . . ?
C8 Fe1 C6 69.9(2) . . ?
C8 Fe1 C9 40.5(2) . . ?
C8 Fe1 C10 68.0(2) . . ?
C9 Fe1 Tm1 116.48(15) . . ?
C9 Fe1 C1 156.6(2) . . ?
C9 Fe1 C4 110.3(2) . . ?
C9 Fe1 C6 70.0(2) . . ?
C10 Fe1 Tm1 76.66(15) . . ?
C10 Fe1 C1 119.2(2) . . ?
C10 Fe1 C4 126.3(2) . . ?
C10 Fe1 C6 40.9(2) . . ?
C10 Fe1 C9 40.8(2) . . ?
C11 Fe2 Tm1 52.30(14) . . ?
C11 Fe2 C16 104.1(2) . . ?
C12 Fe2 Tm1 79.50(15) . . ?
C12 Fe2 C11 41.4(2) . . ?
C12 Fe2 C13 40.7(2) . . ?
C12 Fe2 C14 68.3(2) . . ?
C12 Fe2 C15 67.6(2) . . ?
C12 Fe2 C16 120.2(2) . . ?
C12 Fe2 C19 159.7(2) . . ?
C12 Fe2 C20 157.3(2) . . ?
C13 Fe2 Tm1 118.82(16) . . ?
C13 Fe2 C11 70.1(2) . . ?
C13 Fe2 C16 156.3(2) . . ?
C14 Fe2 Tm1 119.11(15) . . ?
C14 Fe2 C11 70.2(2) . . ?
C14 Fe2 C13 40.6(2) . . ?
C14 Fe2 C16 160.8(2) . . ?
C14 Fe2 C20 125.4(2) . . ?
C15 Fe2 Tm1 79.58(15) . . ?
C15 Fe2 C11 41.0(2) . . ?
C15 Fe2 C13 68.2(2) . . ?
C15 Fe2 C14 41.0(2) . . ?
C15 Fe2 C16 123.2(2) . . ?
C15 Fe2 C20 109.5(2) . . ?
C16 Fe2 Tm1 51.85(15) . . ?
C17 Fe2 Tm1 80.07(16) . . ?
C17 Fe2 C11 121.9(2) . . ?
C17 Fe2 C12 107.1(2) . . ?
C17 Fe2 C13 121.6(2) . . ?
C17 Fe2 C14 157.5(2) . . ?
C17 Fe2 C15 159.6(2) . . ?
C17 Fe2 C16 40.9(2) . . ?
C17 Fe2 C18 41.0(2) . . ?
C17 Fe2 C19 68.3(2) . . ?
C17 Fe2 C20 67.3(2) . . ?
C18 Fe2 Tm1 119.30(16) . . ?
C18 Fe2 C11 158.9(2) . . ?
C18 Fe2 C12 122.9(2) . . ?
C18 Fe2 C13 106.6(2) . . ?
C18 Fe2 C14 121.6(2) . . ?
C18 Fe2 C15 158.5(2) . . ?
C18 Fe2 C16 70.2(2) . . ?
C18 Fe2 C19 40.7(2) . . ?
C18 Fe2 C20 68.3(2) . . ?
C19 Fe2 Tm1 117.77(16) . . ?
C19 Fe2 C11 158.1(2) . . ?
C19 Fe2 C13 123.4(2) . . ?
C19 Fe2 C14 107.9(2) . . ?
C19 Fe2 C15 123.5(2) . . ?
C19 Fe2 C16 70.2(2) . . ?
C19 Fe2 C20 41.0(2) . . ?
C20 Fe2 Tm1 77.85(15) . . ?
C20 Fe2 C11 121.3(2) . . ?
C20 Fe2 C13 161.2(2) . . ?
C20 Fe2 C16 41.0(2) . . ?
C21 Fe3 Tm1 51.95(14) . . ?
C21 Fe3 C26 103.4(2) . . ?
C22 Fe3 Tm1 78.45(15) . . ?
C22 Fe3 C21 41.4(2) . . ?
C22 Fe3 C24 68.3(2) . . ?
C22 Fe3 C25 67.5(2) . . ?
C22 Fe3 C26 117.9(2) . . ?
C22 Fe3 C27 105.9(2) . . ?
C22 Fe3 C28 123.0(2) . . ?
C22 Fe3 C29 160.7(2) . . ?
C22 Fe3 C30 155.0(2) . . ?
C23 Fe3 Tm1 118.62(16) . . ?
C23 Fe3 C21 70.7(2) . . ?
C23 Fe3 C22 41.5(2) . . ?
C23 Fe3 C24 40.2(2) . . ?
C23 Fe3 C25 68.1(2) . . ?
C23 Fe3 C26 154.2(2) . . ?
C23 Fe3 C27 120.0(2) . . ?
C23 Fe3 C28 106.2(2) . . ?
C23 Fe3 C29 124.2(2) . . ?
C23 Fe3 C30 163.0(2) . . ?
C24 Fe3 Tm1 119.16(15) . . ?
C24 Fe3 C21 70.1(2) . . ?
C24 Fe3 C26 162.8(2) . . ?
C25 Fe3 Tm1 80.06(15) . . ?
C25 Fe3 C21 40.9(2) . . ?
C25 Fe3 C24 40.8(2) . . ?
C25 Fe3 C26 124.4(2) . . ?
C25 Fe3 C30 110.6(2) . . ?
C26 Fe3 Tm1 51.52(15) . . ?
C27 Fe3 Tm1 80.57(16) . . ?
C27 Fe3 C21 121.9(2) . . ?
C27 Fe3 C24 156.0(2) . . ?
C27 Fe3 C25 160.4(2) . . ?
C27 Fe3 C26 40.9(2) . . ?
C27 Fe3 C30 67.1(2) . . ?
C28 Fe3 Tm1 119.30(17) . . ?
C28 Fe3 C21 159.2(2) . . ?
C28 Fe3 C24 121.5(2) . . ?
C28 Fe3 C25 158.4(2) . . ?
C28 Fe3 C26 70.1(2) . . ?
C28 Fe3 C27 40.7(2) . . ?
C28 Fe3 C30 68.4(2) . . ?
C29 Fe3 Tm1 117.16(16) . . ?
C29 Fe3 C21 157.5(2) . . ?
C29 Fe3 C24 109.3(2) . . ?
C29 Fe3 C25 124.1(3) . . ?
C29 Fe3 C26 70.4(2) . . ?
C29 Fe3 C27 68.1(3) . . ?
C29 Fe3 C28 40.6(3) . . ?
C29 Fe3 C30 41.4(2) . . ?
C30 Fe3 Tm1 76.77(16) . . ?
C30 Fe3 C21 120.3(2) . . ?
C30 Fe3 C24 127.8(2) . . ?
C30 Fe3 C26 41.0(2) . . ?
C31 O1 Li1 112.6(4) . . ?
C34 O1 C31 105.5(4) . . ?
C34 O1 Li1 120.4(4) . . ?
C35 O2 C38 105.0(5) . . ?
C35 O2 Li2 118.4(4) . . ?
C38 O2 Li2 119.0(4) . . ?
Fe1 C1 Tm1 89.39(17) . . ?
Fe1 C1 Li1 155.2(3) . . ?
C2 C1 Tm1 119.3(4) . . ?
C2 C1 Fe1 67.3(3) . . ?
C2 C1 C5 103.0(4) . . ?
C2 C1 Li1 133.1(4) . . ?
C5 C1 Tm1 118.7(4) . . ?
C5 C1 Fe1 67.4(3) . . ?
C5 C1 Li1 112.3(4) . . ?
Li1 C1 Tm1 68.6(3) . . ?
Fe1 C2 H2 125.0 . . ?
C1 C2 Fe1 72.2(3) . . ?
C1 C2 H2 124.4 . . ?
C3 C2 Fe1 70.0(3) . . ?
C3 C2 C1 111.2(5) . . ?
C3 C2 H2 124.4 . . ?
Fe1 C3 H3 126.0 . . ?
C2 C3 Fe1 69.1(3) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 70.4(3) . . ?
C4 C3 C2 107.9(5) . . ?
C4 C3 H3 126.0 . . ?
Fe1 C4 H4 126.4 . . ?
C3 C4 Fe1 69.5(3) . . ?
C3 C4 H4 126.6 . . ?
C3 C4 C5 106.7(5) . . ?
C5 C4 Fe1 69.1(3) . . ?
C5 C4 H4 126.6 . . ?
Fe1 C5 H5 125.5 . . ?
C1 C5 Fe1 71.5(3) . . ?
C1 C5 H5 124.5 . . ?
C4 C5 Fe1 70.2(3) . . ?
C4 C5 C1 111.1(5) . . ?
C4 C5 H5 124.5 . . ?
Fe1 C6 Tm1 88.84(17) . . ?
Fe1 C6 Li2 156.1(3) . . ?
C7 C6 Tm1 122.6(4) . . ?
C7 C6 Fe1 67.9(3) . . ?
C7 C6 C10 103.3(4) . . ?
C7 C6 Li2 117.2(4) . . ?
C10 C6 Tm1 115.6(3) . . ?
C10 C6 Fe1 68.0(3) . . ?
C10 C6 Li2 128.0(4) . . ?
Li2 C6 Tm1 68.6(3) . . ?
Fe1 C7 H7 126.3 . . ?
C6 C7 Fe1 71.2(3) . . ?
C6 C7 H7 124.6 . . ?
C8 C7 Fe1 69.6(3) . . ?
C8 C7 C6 110.9(5) . . ?
C8 C7 H7 124.6 . . ?
Fe1 C8 H8 126.0 . . ?
C7 C8 Fe1 69.4(3) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 Fe1 69.9(3) . . ?
C9 C8 C7 107.5(5) . . ?
C9 C8 H8 126.3 . . ?
Fe1 C9 H9 126.0 . . ?
C8 C9 Fe1 69.6(3) . . ?
C8 C9 H9 126.5 . . ?
C8 C9 C10 107.0(5) . . ?
C10 C9 Fe1 69.5(3) . . ?
C10 C9 H9 126.5 . . ?
Fe1 C10 H10 126.5 . . ?
C6 C10 Fe1 71.1(3) . . ?
C6 C10 H10 124.3 . . ?
C9 C10 Fe1 69.7(3) . . ?
C9 C10 C6 111.4(5) . . ?
C9 C10 H10 124.3 . . ?
Fe2 C11 Tm1 86.76(17) . . ?
Fe2 C11 Li1 153.5(3) . . ?
C12 C11 Tm1 117.7(4) . . ?
C12 C11 Fe2 67.2(3) . . ?
C12 C11 Li1 133.4(4) . . ?
C15 C11 Tm1 118.5(3) . . ?
C15 C11 Fe2 67.6(3) . . ?
C15 C11 C12 102.5(4) . . ?
C15 C11 Li1 113.9(4) . . ?
Li1 C11 Tm1 69.1(3) . . ?
Fe2 C12 H12 125.7 . . ?
C11 C12 Fe2 71.5(3) . . ?
C11 C12 H12 124.3 . . ?
C13 C12 Fe2 70.2(3) . . ?
C13 C12 C11 111.4(5) . . ?
C13 C12 H12 124.3 . . ?
Fe2 C13 H13 126.6 . . ?
C12 C13 Fe2 69.1(3) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 Fe2 69.6(3) . . ?
C14 C13 C12 107.4(5) . . ?
C14 C13 H13 126.3 . . ?
Fe2 C14 H14 125.9 . . ?
C13 C14 Fe2 69.8(3) . . ?
C13 C14 H14 126.4 . . ?
C13 C14 C15 107.2(5) . . ?
C15 C14 Fe2 69.4(3) . . ?
C15 C14 H14 126.4 . . ?
Fe2 C15 H15 126.4 . . ?
C11 C15 Fe2 71.4(3) . . ?
C11 C15 H15 124.3 . . ?
C14 C15 Fe2 69.6(3) . . ?
C14 C15 C11 111.4(5) . . ?
C14 C15 H15 124.3 . . ?
Fe2 C16 Tm1 87.11(18) . . ?
Fe2 C16 Li2 155.1(4) . . ?
C17 C16 Tm1 120.4(4) . . ?
C17 C16 Fe2 67.0(3) . . ?
C17 C16 C20 102.5(5) . . ?
C17 C16 Li2 118.2(4) . . ?
C20 C16 Tm1 116.0(4) . . ?
C20 C16 Fe2 67.6(3) . . ?
C20 C16 Li2 129.0(5) . . ?
Li2 C16 Tm1 69.1(3) . . ?
Fe2 C17 H17 125.8 . . ?
C16 C17 Fe2 72.1(3) . . ?
C16 C17 H17 124.0 . . ?
C18 C17 Fe2 69.7(3) . . ?
C18 C17 C16 112.0(5) . . ?
C18 C17 H17 124.0 . . ?
Fe2 C18 H18 125.9 . . ?
C17 C18 Fe2 69.3(3) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 Fe2 69.9(3) . . ?
C19 C18 C17 107.1(5) . . ?
C19 C18 H18 126.4 . . ?
Fe2 C19 H19 126.0 . . ?
C18 C19 Fe2 69.4(3) . . ?
C18 C19 H19 126.4 . . ?
C18 C19 C20 107.1(5) . . ?
C20 C19 Fe2 69.7(3) . . ?
C20 C19 H19 126.4 . . ?
Fe2 C20 H20 126.6 . . ?
C16 C20 Fe2 71.4(3) . . ?
C16 C20 H20 124.4 . . ?
C19 C20 Fe2 69.3(3) . . ?
C19 C20 C16 111.3(5) . . ?
C19 C20 H20 124.4 . . ?
Fe3 C21 Tm1 87.62(17) . . ?
Fe3 C21 Li1 152.9(3) . . ?
C22 C21 Tm1 116.6(3) . . ?
C22 C21 Fe3 67.2(3) . . ?
C22 C21 Li1 134.8(4) . . ?
C25 C21 Tm1 120.7(3) . . ?
C25 C21 Fe3 67.9(3) . . ?
C25 C21 C22 102.6(4) . . ?
C25 C21 Li1 112.2(4) . . ?
Li1 C21 Tm1 68.8(3) . . ?
Fe3 C22 H22 126.4 . . ?
C21 C22 Fe3 71.4(3) . . ?
C21 C22 H22 124.6 . . ?
C23 C22 Fe3 69.1(3) . . ?
C23 C22 C21 110.7(5) . . ?
C23 C22 H22 124.6 . . ?
Fe3 C23 H23 125.1 . . ?
C22 C23 Fe3 69.4(3) . . ?
C22 C23 H23 126.2 . . ?
C24 C23 Fe3 70.9(3) . . ?
C24 C23 C22 107.6(5) . . ?
C24 C23 H23 126.2 . . ?
Fe3 C24 H24 127.1 . . ?
C23 C24 Fe3 68.9(3) . . ?
C23 C24 H24 126.4 . . ?
C23 C24 C25 107.3(5) . . ?
C25 C24 Fe3 69.3(3) . . ?
C25 C24 H24 126.4 . . ?
Fe3 C25 H25 126.4 . . ?
C21 C25 Fe3 71.2(3) . . ?
C21 C25 H25 124.1 . . ?
C24 C25 Fe3 70.0(3) . . ?
C24 C25 C21 111.8(5) . . ?
C24 C25 H25 124.1 . . ?
Fe3 C26 Tm1 87.87(17) . . ?
Fe3 C26 Li2 156.1(3) . . ?
C27 C26 Tm1 122.6(4) . . ?
C27 C26 Fe3 67.7(3) . . ?
C27 C26 C30 102.8(5) . . ?
C27 C26 Li2 118.4(4) . . ?
C30 C26 Tm1 114.9(4) . . ?
C30 C26 Fe3 67.8(3) . . ?
C30 C26 Li2 127.6(4) . . ?
Li2 C26 Tm1 69.3(3) . . ?
Fe3 C27 H27 126.6 . . ?
C26 C27 Fe3 71.5(3) . . ?
C26 C27 H27 124.1 . . ?
C28 C27 Fe3 69.4(3) . . ?
C28 C27 C26 111.8(5) . . ?
C28 C27 H27 124.1 . . ?
Fe3 C28 H28 125.9 . . ?
C27 C28 Fe3 69.8(3) . . ?
C27 C28 H28 126.3 . . ?
C29 C28 Fe3 69.5(3) . . ?
C29 C28 C27 107.5(5) . . ?
C29 C28 H28 126.3 . . ?
Fe3 C29 H29 125.4 . . ?
C28 C29 Fe3 69.9(3) . . ?
C28 C29 H29 126.5 . . ?
C28 C29 C30 107.1(5) . . ?
C30 C29 Fe3 69.8(3) . . ?
C30 C29 H29 126.5 . . ?
Fe3 C30 H30 127.0 . . ?
C26 C30 Fe3 71.3(3) . . ?
C26 C30 H30 124.6 . . ?
C29 C30 Fe3 68.8(3) . . ?
C29 C30 C26 110.9(5) . . ?
C29 C30 H30 124.6 . . ?
O1 C31 H31A 110.4 . . ?
O1 C31 H31B 110.4 . . ?
O1 C31 C32 106.4(4) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
C31 C32 C33 105.1(4) . . ?
H32A C32 H32B 108.8 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C32 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
C34 C33 C32 103.1(5) . . ?
C34 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
O1 C34 C33 105.2(4) . . ?
O1 C34 H34A 110.7 . . ?
O1 C34 H34B 110.7 . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
O2 C35 H35A 110.5 . . ?
O2 C35 H35B 110.5 . . ?
O2 C35 C36 106.1(5) . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
C35 C36 H36A 110.8 . . ?
C35 C36 H36B 110.8 . . ?
C35 C36 C37 104.7(6) . . ?
H36A C36 H36B 108.9 . . ?
C37 C36 H36A 110.8 . . ?
C37 C36 H36B 110.8 . . ?
C36 C37 H37A 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
C38 C37 C36 104.0(6) . . ?
C38 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
O2 C38 C37 105.0(5) . . ?
O2 C38 H38A 110.7 . . ?
O2 C38 H38B 110.7 . . ?
C37 C38 H38A 110.7 . . ?
C37 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?
O1 Li1 Tm1 170.7(4) . . ?
O1 Li1 C1 109.5(4) . . ?
O1 Li1 C11 124.0(5) . . ?
O1 Li1 C21 120.4(4) . . ?
C1 Li1 Tm1 61.4(2) . . ?
C11 Li1 Tm1 62.0(2) . . ?
C11 Li1 C1 99.2(4) . . ?
C11 Li1 C21 100.1(4) . . ?
C21 Li1 Tm1 62.1(2) . . ?
C21 Li1 C1 99.3(4) . . ?
O2 Li2 Tm1 170.9(5) . . ?
O2 Li2 C6 114.7(4) . . ?
O2 Li2 C16 129.1(5) . . ?
O2 Li2 C26 114.1(4) . . ?
C6 Li2 Tm1 61.0(2) . . ?
C6 Li2 C16 97.4(4) . . ?
C16 Li2 Tm1 60.0(2) . . ?
C26 Li2 Tm1 60.4(2) . . ?
C26 Li2 C6 97.4(4) . . ?
C26 Li2 C16 98.5(4) . . ?
Fe1B Tm1B Fe2B 120.15(2) . . ?
Fe3B Tm1B Fe1B 121.62(2) . . ?
Fe3B Tm1B Fe2B 118.189(19) . . ?
C1B Tm1B Fe1B 40.49(11) . . ?
C1B Tm1B Fe2B 105.39(12) . . ?
C1B Tm1B Fe3B 119.57(12) . . ?
C1B Tm1B C6B 80.53(17) . . ?
C1B Tm1B C11B 83.84(16) . . ?
C1B Tm1B C16B 122.70(17) . . ?
C1B Tm1B C21B 83.27(16) . . ?
C1B Tm1B C26B 146.86(17) . . ?
C1B Tm1B Li1B 50.3(2) . . ?
C1B Tm1B Li2B 129.8(2) . . ?
C6B Tm1B Fe1B 40.10(12) . . ?
C6B Tm1B Fe2B 117.26(13) . . ?
C6B Tm1B Fe3B 110.39(13) . . ?
C6B Tm1B C11B 146.70(18) . . ?
C6B Tm1B C21B 125.07(17) . . ?
C6B Tm1B C26B 84.47(17) . . ?
C6B Tm1B Li1B 129.7(2) . . ?
C6B Tm1B Li2B 50.3(2) . . ?
C11B Tm1B Fe1B 119.70(12) . . ?
C11B Tm1B Fe2B 40.54(11) . . ?
C11B Tm1B Fe3B 102.90(12) . . ?
C11B Tm1B C21B 81.56(16) . . ?
C11B Tm1B Li1B 49.7(2) . . ?
C11B Tm1B Li2B 130.6(2) . . ?
C16B Tm1B Fe1B 107.39(12) . . ?
C16B Tm1B Fe2B 40.52(11) . . ?
C16B Tm1B Fe3B 117.64(12) . . ?
C16B Tm1B C6B 83.02(17) . . ?
C16B Tm1B C11B 81.02(16) . . ?
C16B Tm1B C21B 146.57(17) . . ?
C16B Tm1B C26B 84.14(17) . . ?
C16B Tm1B Li1B 129.0(2) . . ?
C16B Tm1B Li2B 51.4(2) . . ?
C21B Tm1B Fe1B 106.02(12) . . ?
C21B Tm1B Fe2B 117.61(11) . . ?
C21B Tm1B Fe3B 40.71(11) . . ?
C21B Tm1B Li1B 49.5(2) . . ?
C21B Tm1B Li2B 130.0(2) . . ?
C26B Tm1B Fe1B 117.83(12) . . ?
C26B Tm1B Fe2B 107.75(13) . . ?
C26B Tm1B Fe3B 40.90(12) . . ?
C26B Tm1B C11B 122.44(17) . . ?
C26B Tm1B C21B 81.50(16) . . ?
C26B Tm1B Li1B 129.7(2) . . ?
C26B Tm1B Li2B 49.9(2) . . ?
Li1B Tm1B Fe1B 89.94(18) . . ?
Li1B Tm1B Fe2B 89.11(17) . . ?
Li1B Tm1B Fe3B 89.14(18) . . ?
Li2B Tm1B Fe1B 90.15(18) . . ?
Li2B Tm1B Fe2B 91.26(19) . . ?
Li2B Tm1B Fe3B 90.41(19) . . ?
Li2B Tm1B Li1B 179.5(3) . . ?
C1B Fe1B Tm1B 51.22(14) . . ?
C2B Fe1B Tm1B 76.42(15) . . ?
C2B Fe1B C1B 41.2(2) . . ?
C2B Fe1B C3B 41.0(2) . . ?
C2B Fe1B C4B 68.2(2) . . ?
C2B Fe1B C5B 67.6(2) . . ?
C2B Fe1B C6B 119.6(2) . . ?
C2B Fe1B C7B 108.0(2) . . ?
C2B Fe1B C8B 124.9(2) . . ?
C2B Fe1B C9B 161.7(2) . . ?
C2B Fe1B C10B 156.2(2) . . ?
C3B Fe1B Tm1B 116.57(15) . . ?
C3B Fe1B C1B 70.5(2) . . ?
C3B Fe1B C4B 40.7(2) . . ?
C3B Fe1B C5B 68.5(2) . . ?
C3B Fe1B C6B 156.6(2) . . ?
C3B Fe1B C7B 122.6(2) . . ?
C3B Fe1B C8B 108.2(2) . . ?
C3B Fe1B C9B 124.6(2) . . ?
C3B Fe1B C10B 161.4(2) . . ?
C4B Fe1B Tm1B 119.39(16) . . ?
C4B Fe1B C1B 70.2(2) . . ?
C4B Fe1B C6B 159.4(2) . . ?
C4B Fe1B C9B 108.2(2) . . ?
C5B Fe1B Tm1B 80.95(15) . . ?
C5B Fe1B C1B 41.2(2) . . ?
C5B Fe1B C4B 40.7(2) . . ?
C5B Fe1B C6B 121.6(2) . . ?
C5B Fe1B C8B 158.3(2) . . ?
C5B Fe1B C9B 122.3(2) . . ?
C6B Fe1B Tm1B 51.40(15) . . ?
C6B Fe1B C1B 102.5(2) . . ?
C7B Fe1B Tm1B 78.13(16) . . ?
C7B Fe1B C1B 121.7(2) . . ?
C7B Fe1B C4B 158.7(2) . . ?
C7B Fe1B C5B 159.1(2) . . ?
C7B Fe1B C6B 41.2(2) . . ?
C7B Fe1B C8B 41.0(2) . . ?
C7B Fe1B C9B 68.4(2) . . ?
C7B Fe1B C10B 67.3(2) . . ?
C8B Fe1B Tm1B 117.85(18) . . ?
C8B Fe1B C1B 159.8(2) . . ?
C8B Fe1B C4B 122.7(2) . . ?
C8B Fe1B C6B 70.4(2) . . ?
C8B Fe1B C9B 40.6(2) . . ?
C9B Fe1B Tm1B 118.83(17) . . ?
C9B Fe1B C1B 156.3(2) . . ?
C9B Fe1B C6B 70.4(2) . . ?
C10B Fe1B Tm1B 79.76(15) . . ?
C10B Fe1B C1B 119.7(2) . . ?
C10B Fe1B C4B 124.8(2) . . ?
C10B Fe1B C5B 108.0(2) . . ?
C10B Fe1B C6B 41.2(2) . . ?
C10B Fe1B C8B 67.9(2) . . ?
C10B Fe1B C9B 40.7(2) . . ?
C11B Fe2B Tm1B 51.45(13) . . ?
C12B Fe2B Tm1B 78.59(15) . . ?
C12B Fe2B C11B 41.0(2) . . ?
C12B Fe2B C13B 41.0(2) . . ?
C12B Fe2B C14B 67.9(2) . . ?
C12B Fe2B C16B 121.9(2) . . ?
C12B Fe2B C18B 122.7(2) . . ?
C12B Fe2B C19B 158.3(2) . . ?
C13B Fe2B Tm1B 118.06(16) . . ?
C13B Fe2B C11B 70.0(2) . . ?
C13B Fe2B C16B 160.2(2) . . ?
C13B Fe2B C18B 108.7(2) . . ?
C13B Fe2B C19B 122.5(2) . . ?
C14B Fe2B Tm1B 118.10(16) . . ?
C14B Fe2B C11B 69.9(2) . . ?
C14B Fe2B C13B 40.2(3) . . ?
C14B Fe2B C16B 156.0(2) . . ?
C14B Fe2B C18B 125.4(2) . . ?
C14B Fe2B C19B 108.6(2) . . ?
C15B Fe2B Tm1B 79.04(14) . . ?
C15B Fe2B C11B 41.3(2) . . ?
C15B Fe2B C12B 67.4(2) . . ?
C15B Fe2B C13B 68.0(2) . . ?
C15B Fe2B C14B 40.7(2) . . ?
C15B Fe2B C16B 119.1(2) . . ?
C15B Fe2B C17B 155.4(2) . . ?
C15B Fe2B C18B 161.9(2) . . ?
C15B Fe2B C19B 124.9(2) . . ?
C16B Fe2B Tm1B 51.18(14) . . ?
C16B Fe2B C11B 102.6(2) . . ?
C17B Fe2B Tm1B 76.36(15) . . ?
C17B Fe2B C11B 119.2(2) . . ?
C17B Fe2B C12B 108.3(2) . . ?
C17B Fe2B C13B 125.8(2) . . ?
C17B Fe2B C14B 162.5(2) . . ?
C17B Fe2B C16B 40.8(2) . . ?
C17B Fe2B C18B 41.0(2) . . ?
C17B Fe2B C19B 68.2(2) . . ?
C18B Fe2B Tm1B 116.51(15) . . ?
C18B Fe2B C11B 156.2(2) . . ?
C18B Fe2B C16B 70.3(2) . . ?
C19B Fe2B Tm1B 119.45(16) . . ?
C19B Fe2B C11B 160.0(2) . . ?
C19B Fe2B C16B 70.4(2) . . ?
C19B Fe2B C18B 40.5(2) . . ?
C20B Fe2B Tm1B 80.77(15) . . ?
C20B Fe2B C11B 122.0(2) . . ?
C20B Fe2B C12B 159.3(2) . . ?
C20B Fe2B C13B 157.9(2) . . ?
C20B Fe2B C14B 122.5(2) . . ?
C20B Fe2B C15B 107.7(2) . . ?
C20B Fe2B C16B 41.3(2) . . ?
C20B Fe2B C17B 67.3(2) . . ?
C20B Fe2B C18B 68.2(2) . . ?
C20B Fe2B C19B 40.9(2) . . ?
C21B Fe3B Tm1B 52.25(14) . . ?
C21B Fe3B C26B 103.9(2) . . ?
C22B Fe3B Tm1B 77.22(14) . . ?
C22B Fe3B C21B 41.1(2) . . ?
C22B Fe3B C23B 41.0(2) . . ?
C22B Fe3B C24B 68.3(2) . . ?
C22B Fe3B C26B 121.2(2) . . ?
C22B Fe3B C28B 124.1(2) . . ?
C22B Fe3B C30B 157.8(2) . . ?
C23B Fe3B Tm1B 117.41(15) . . ?
C23B Fe3B C21B 70.3(2) . . ?
C23B Fe3B C24B 40.6(2) . . ?
C23B Fe3B C26B 158.1(2) . . ?
C23B Fe3B C28B 107.6(2) . . ?
C24B Fe3B Tm1B 120.33(15) . . ?
C24B Fe3B C21B 70.2(2) . . ?
C24B Fe3B C26B 158.9(2) . . ?
C25B Fe3B Tm1B 81.43(14) . . ?
C25B Fe3B C21B 40.91(19) . . ?
C25B Fe3B C22B 67.3(2) . . ?
C25B Fe3B C23B 68.2(2) . . ?
C25B Fe3B C24B 41.0(2) . . ?
C25B Fe3B C26B 121.8(2) . . ?
C25B Fe3B C28B 158.8(2) . . ?
C25B Fe3B C29B 122.6(2) . . ?
C25B Fe3B C30B 108.1(2) . . ?
C26B Fe3B Tm1B 51.83(14) . . ?
C27B Fe3B Tm1B 77.40(15) . . ?
C27B Fe3B C21B 122.1(2) . . ?
C27B Fe3B C22B 108.7(2) . . ?
C27B Fe3B C23B 123.5(2) . . ?
C27B Fe3B C24B 159.0(2) . . ?
C27B Fe3B C25B 158.8(2) . . ?
C27B Fe3B C26B 40.8(2) . . ?
C27B Fe3B C28B 40.9(2) . . ?
C27B Fe3B C29B 68.4(2) . . ?
C27B Fe3B C30B 67.3(2) . . ?
C28B Fe3B Tm1B 117.29(16) . . ?
C28B Fe3B C21B 159.3(2) . . ?
C28B Fe3B C24B 122.3(2) . . ?
C28B Fe3B C26B 70.1(2) . . ?
C29B Fe3B Tm1B 119.53(16) . . ?
C29B Fe3B C21B 157.4(2) . . ?
C29B Fe3B C22B 160.3(2) . . ?
C29B Fe3B C23B 123.0(2) . . ?
C29B Fe3B C24B 107.0(2) . . ?
C29B Fe3B C26B 70.2(2) . . ?
C29B Fe3B C28B 40.9(2) . . ?
C29B Fe3B C30B 40.8(2) . . ?
C30B Fe3B Tm1B 80.62(15) . . ?
C30B Fe3B C21B 120.9(2) . . ?
C30B Fe3B C23B 159.6(2) . . ?
C30B Fe3B C24B 123.5(2) . . ?
C30B Fe3B C26B 41.2(2) . . ?
C30B Fe3B C28B 68.3(2) . . ?
C31B O1B Li1B 116.0(4) . . ?
C34B O1B C31B 105.6(4) . . ?
C34B O1B Li1B 119.5(4) . . ?
C35B O2B Li2B 122.5(5) . . ?
C38B O2B C35B 106.2(4) . . ?
C38B O2B Li2B 117.6(4) . . ?
Fe1B C1B Tm1B 88.29(18) . . ?
Fe1B C1B Li1B 153.7(3) . . ?
C2B C1B Tm1B 114.3(3) . . ?
C2B C1B Fe1B 67.2(3) . . ?
C2B C1B C5B 102.2(4) . . ?
C2B C1B Li1B 108.6(4) . . ?
C5B C1B Tm1B 123.5(4) . . ?
C5B C1B Fe1B 67.5(3) . . ?
C5B C1B Li1B 136.4(4) . . ?
Li1B C1B Tm1B 69.4(2) . . ?
Fe1B C2B H2B 126.3 . . ?
C1B C2B Fe1B 71.6(3) . . ?
C1B C2B H2B 124.1 . . ?
C3B C2B Fe1B 69.7(3) . . ?
C3B C2B C1B 111.9(5) . . ?
C3B C2B H2B 124.1 . . ?
Fe1B C3B H3B 125.8 . . ?
C2B C3B Fe1B 69.3(3) . . ?
C2B C3B H3B 126.6 . . ?
C4B C3B Fe1B 69.9(3) . . ?
C4B C3B C2B 106.9(5) . . ?
C4B C3B H3B 126.6 . . ?
Fe1B C4B H4B 126.6 . . ?
C3B C4B Fe1B 69.3(3) . . ?
C3B C4B H4B 126.2 . . ?
C3B C4B C5B 107.6(5) . . ?
C5B C4B Fe1B 69.5(3) . . ?
C5B C4B H4B 126.2 . . ?
Fe1B C5B H5B 126.3 . . ?
C1B C5B Fe1B 71.2(3) . . ?
C1B C5B H5B 124.3 . . ?
C4B C5B Fe1B 69.8(3) . . ?
C4B C5B C1B 111.4(5) . . ?
C4B C5B H5B 124.3 . . ?
Fe1B C6B Tm1B 88.50(18) . . ?
Fe1B C6B Li2B 156.3(3) . . ?
C7B C6B Tm1B 117.7(4) . . ?
C7B C6B Fe1B 68.1(3) . . ?
C7B C6B Li2B 128.7(5) . . ?
C10B C6B Tm1B 121.1(4) . . ?
C10B C6B Fe1B 68.2(3) . . ?
C10B C6B C7B 102.7(5) . . ?
C10B C6B Li2B 116.3(4) . . ?
Li2B C6B Tm1B 69.1(3) . . ?
Fe1B C7B H7B 126.8 . . ?
C6B C7B Fe1B 70.7(3) . . ?
C6B C7B H7B 124.4 . . ?
C8B C7B Fe1B 69.7(3) . . ?
C8B C7B C6B 111.1(5) . . ?
C8B C7B H7B 124.4 . . ?
Fe1B C8B H8B 126.1 . . ?
C7B C8B Fe1B 69.3(3) . . ?
C7B C8B H8B 126.3 . . ?
C9B C8B Fe1B 69.9(3) . . ?
C9B C8B C7B 107.4(5) . . ?
C9B C8B H8B 126.3 . . ?
Fe1B C9B H9B 126.2 . . ?
C8B C9B Fe1B 69.4(3) . . ?
C8B C9B H9B 126.6 . . ?
C8B C9B C10B 106.7(5) . . ?
C10B C9B Fe1B 69.3(3) . . ?
C10B C9B H9B 126.6 . . ?
Fe1B C10B H10B 126.9 . . ?
C6B C10B Fe1B 70.7(3) . . ?
C6B C10B H10B 124.0 . . ?
C9B C10B Fe1B 70.0(3) . . ?
C9B C10B C6B 112.0(5) . . ?
C9B C10B H10B 124.0 . . ?
Fe2B C11B Tm1B 88.01(17) . . ?
Fe2B C11B Li1B 152.5(3) . . ?
C12B C11B Tm1B 118.6(4) . . ?
C12B C11B Fe2B 67.7(3) . . ?
C12B C11B C15B 102.5(4) . . ?
C12B C11B Li1B 108.7(4) . . ?
C15B C11B Tm1B 118.9(3) . . ?
C15B C11B Fe2B 67.2(3) . . ?
C15B C11B Li1B 137.3(4) . . ?
Li1B C11B Tm1B 69.6(3) . . ?
Fe2B C12B H12B 126.2 . . ?
C11B C12B Fe2B 71.4(3) . . ?
C11B C12B H12B 124.4 . . ?
C13B C12B Fe2B 69.6(3) . . ?
C13B C12B C11B 111.2(5) . . ?
C13B C12B H12B 124.4 . . ?
Fe2B C13B H13B 125.9 . . ?
C12B C13B Fe2B 69.4(3) . . ?
C12B C13B H13B 126.4 . . ?
C14B C13B Fe2B 69.8(3) . . ?
C14B C13B C12B 107.2(5) . . ?
C14B C13B H13B 126.4 . . ?
Fe2B C14B H14B 126.2 . . ?
C13B C14B Fe2B 70.0(3) . . ?
C13B C14B H14B 126.1 . . ?
C13B C14B C15B 107.9(5) . . ?
C15B C14B Fe2B 69.3(3) . . ?
C15B C14B H14B 126.1 . . ?
Fe2B C15B H15B 125.7 . . ?
C11B C15B Fe2B 71.5(3) . . ?
C11B C15B H15B 124.4 . . ?
C14B C15B Fe2B 70.0(3) . . ?
C14B C15B C11B 111.1(5) . . ?
C14B C15B H15B 124.4 . . ?
Fe2B C16B Tm1B 88.30(17) . . ?
Fe2B C16B Li2B 154.1(3) . . ?
C17B C16B Tm1B 114.9(4) . . ?
C17B C16B Fe2B 67.7(3) . . ?
C17B C16B C20B 102.3(4) . . ?
C17B C16B Li2B 132.0(4) . . ?
C20B C16B Tm1B 123.0(3) . . ?
C20B C16B Fe2B 67.2(3) . . ?
C20B C16B Li2B 115.1(4) . . ?
Li2B C16B Tm1B 68.6(3) . . ?
Fe2B C17B H17B 126.4 . . ?
C16B C17B Fe2B 71.4(3) . . ?
C16B C17B H17B 124.1 . . ?
C18B C17B Fe2B 69.7(3) . . ?
C18B C17B C16B 111.9(5) . . ?
C18B C17B H17B 124.1 . . ?
Fe2B C18B H18B 126.1 . . ?
C17B C18B Fe2B 69.2(3) . . ?
C17B C18B H18B 126.5 . . ?
C19B C18B Fe2B 69.7(3) . . ?
C19B C18B C17B 107.0(5) . . ?
C19B C18B H18B 126.5 . . ?
Fe2B C19B H19B 126.4 . . ?
C18B C19B Fe2B 69.8(3) . . ?
C18B C19B H19B 126.5 . . ?
C18B C19B C20B 107.1(5) . . ?
C20B C19B Fe2B 69.0(3) . . ?
C20B C19B H19B 126.5 . . ?
Fe2B C20B H20B 125.8 . . ?
C16B C20B Fe2B 71.5(3) . . ?
C16B C20B H20B 124.1 . . ?
C19B C20B Fe2B 70.1(3) . . ?
C19B C20B C16B 111.8(5) . . ?
C19B C20B H20B 124.1 . . ?
Fe3B C21B Tm1B 87.05(17) . . ?
Fe3B C21B Li1B 151.7(3) . . ?
C22B C21B Tm1B 114.0(3) . . ?
C22B C21B Fe3B 67.5(3) . . ?
C22B C21B Li1B 107.2(4) . . ?
C25B C21B Tm1B 122.7(3) . . ?
C25B C21B Fe3B 67.6(3) . . ?
C25B C21B C22B 102.6(4) . . ?
C25B C21B Li1B 138.4(4) . . ?
Li1B C21B Tm1B 69.3(3) . . ?
Fe3B C22B H22B 126.3 . . ?
C21B C22B Fe3B 71.4(3) . . ?
C21B C22B H22B 124.3 . . ?
C23B C22B Fe3B 69.6(3) . . ?
C23B C22B C21B 111.4(4) . . ?
C23B C22B H22B 124.3 . . ?
Fe3B C23B H23B 125.9 . . ?
C22B C23B Fe3B 69.4(3) . . ?
C22B C23B H23B 126.4 . . ?
C24B C23B Fe3B 69.9(3) . . ?
C24B C23B C22B 107.3(4) . . ?
C24B C23B H23B 126.4 . . ?
Fe3B C24B H24B 126.4 . . ?
C23B C24B Fe3B 69.5(3) . . ?
C23B C24B H24B 126.6 . . ?
C23B C24B C25B 106.9(4) . . ?
C25B C24B Fe3B 69.1(3) . . ?
C25B C24B H24B 126.6 . . ?
Fe3B C25B H25B 126.2 . . ?
C21B C25B Fe3B 71.5(3) . . ?
C21B C25B H25B 124.1 . . ?
C24B C25B Fe3B 69.9(3) . . ?
C24B C25B C21B 111.9(4) . . ?
C24B C25B H25B 124.1 . . ?
Fe3B C26B Tm1B 87.27(17) . . ?
Fe3B C26B Li2B 155.0(3) . . ?
C27B C26B Tm1B 115.4(3) . . ?
C27B C26B Fe3B 67.3(3) . . ?
C27B C26B C30B 102.3(4) . . ?
C27B C26B Li2B 130.2(4) . . ?
C30B C26B Tm1B 121.3(4) . . ?
C30B C26B Fe3B 67.2(3) . . ?
C30B C26B Li2B 117.1(4) . . ?
Li2B C26B Tm1B 69.3(3) . . ?
Fe3B C27B H27B 125.9 . . ?
C26B C27B Fe3B 71.9(3) . . ?
C26B C27B H27B 124.0 . . ?
C28B C27B Fe3B 69.8(3) . . ?
C28B C27B C26B 112.0(5) . . ?
C28B C27B H27B 124.0 . . ?
Fe3B C28B H28B 126.4 . . ?
C27B C28B Fe3B 69.3(3) . . ?
C27B C28B H28B 126.6 . . ?
C27B C28B C29B 106.9(5) . . ?
C29B C28B Fe3B 69.3(3) . . ?
C29B C28B H28B 126.6 . . ?
Fe3B C29B H29B 125.7 . . ?
C28B C29B Fe3B 69.7(3) . . ?
C28B C29B H29B 126.4 . . ?
C30B C29B Fe3B 69.7(3) . . ?
C30B C29B C28B 107.1(5) . . ?
C30B C29B H29B 126.4 . . ?
Fe3B C30B H30B 126.3 . . ?
C26B C30B Fe3B 71.6(3) . . ?
C26B C30B H30B 124.2 . . ?
C29B C30B Fe3B 69.6(3) . . ?
C29B C30B C26B 111.7(5) . . ?
C29B C30B H30B 124.2 . . ?
O1B C31B H31C 110.1 . . ?
O1B C31B H31D 110.1 . . ?
O1B C31B C32B 107.9(5) . . ?
H31C C31B H31D 108.4 . . ?
C32B C31B H31C 110.1 . . ?
C32B C31B H31D 110.1 . . ?
C31B C32B H32C 110.9 . . ?
C31B C32B H32D 110.9 . . ?
C31B C32B C33B 104.3(5) . . ?
H32C C32B H32D 108.9 . . ?
C33B C32B H32C 110.9 . . ?
C33B C32B H32D 110.9 . . ?
C32B C33B H33C 111.0 . . ?
C32B C33B H33D 111.0 . . ?
C32B C33B C34B 103.8(5) . . ?
H33C C33B H33D 109.0 . . ?
C34B C33B H33C 111.0 . . ?
C34B C33B H33D 111.0 . . ?
O1B C34B C33B 104.4(5) . . ?
O1B C34B H34C 110.9 . . ?
O1B C34B H34D 110.9 . . ?
C33B C34B H34C 110.9 . . ?
C33B C34B H34D 110.9 . . ?
H34C C34B H34D 108.9 . . ?
O2B C35B H35C 110.5 . . ?
O2B C35B H35D 110.5 . . ?
O2B C35B C36B 106.3(5) . . ?
H35C C35B H35D 108.7 . . ?
C36B C35B H35C 110.5 . . ?
C36B C35B H35D 110.5 . . ?
C35B C36B H36C 110.8 . . ?
C35B C36B H36D 110.8 . . ?
C35B C36B C37B 104.6(5) . . ?
H36C C36B H36D 108.9 . . ?
C37B C36B H36C 110.8 . . ?
C37B C36B H36D 110.8 . . ?
C36B C37B H37C 111.0 . . ?
C36B C37B H37D 111.0 . . ?
H37C C37B H37D 109.0 . . ?
C38B C37B C36B 103.6(5) . . ?
C38B C37B H37C 111.0 . . ?
C38B C37B H37D 111.0 . . ?
O2B C38B C37B 104.0(5) . . ?
O2B C38B H38C 111.0 . . ?
O2B C38B H38D 111.0 . . ?
C37B C38B H38C 111.0 . . ?
C37B C38B H38D 111.0 . . ?
H38C C38B H38D 109.0 . . ?
O1B Li1B Tm1B 165.6(4) . . ?
O1B Li1B C1B 107.9(4) . . ?
O1B Li1B C11B 132.4(4) . . ?
O1B Li1B C21B 116.4(4) . . ?
C1B Li1B Tm1B 60.2(2) . . ?
C11B Li1B Tm1B 60.7(2) . . ?
C11B Li1B C1B 98.7(4) . . ?
C21B Li1B Tm1B 61.1(2) . . ?
C21B Li1B C1B 98.4(4) . . ?
C21B Li1B C11B 97.1(4) . . ?
O2B Li2B Tm1B 166.7(5) . . ?
O2B Li2B C6B 111.3(4) . . ?
O2B Li2B C16B 133.1(5) . . ?
O2B Li2B C26B 113.5(4) . . ?
C6B Li2B Tm1B 60.5(2) . . ?
C6B Li2B C16B 95.8(4) . . ?
C16B Li2B Tm1B 60.0(2) . . ?
C26B Li2B Tm1B 60.8(2) . . ?
C26B Li2B C6B 99.6(4) . . ?
C26B Li2B C16B 97.8(4) . . ?
C39 O3 C42 107.8(4) . . ?
C39 O3 Li3 120.7(4) . . ?
C42 O3 Li3 131.1(4) . . ?
C43 O4 Li3 118.3(4) . . ?
C46 O4 C43 109.0(4) . . ?
C46 O4 Li3 132.2(5) . . ?
C47 O5 C50 106.9(4) . . ?
C47 O5 Li3 130.8(4) . . ?
C50 O5 Li3 119.0(4) . . ?
C51 O6 Li3 127.7(4) . . ?
C54 O6 C51 109.2(4) . . ?
C54 O6 Li3 122.6(4) . . ?
O3 C39 H39A 110.2 . . ?
O3 C39 H39B 110.2 . . ?
O3 C39 C40 107.7(5) . . ?
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 103.1(5) . . ?
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 102.2(5) . . ?
C42 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
O3 C42 C41 105.3(4) . . ?
O3 C42 H42A 110.7 . . ?
O3 C42 H42B 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
O4 C43 H43A 110.4 . . ?
O4 C43 H43B 110.4 . . ?
O4 C43 C44 106.5(5) . . ?
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 109.2 . . ?
C45 C44 C43 102.6(5) . . ?
C45 C44 H44A 111.2 . . ?
C45 C44 H44B 111.2 . . ?
C44 C45 H45A 111.0 . . ?
C44 C45 H45B 111.0 . . ?
C44 C45 C46 103.6(5) . . ?
H45A C45 H45B 109.0 . . ?
C46 C45 H45A 111.0 . . ?
C46 C45 H45B 111.0 . . ?
O4 C46 C45 104.7(5) . . ?
O4 C46 H46A 110.8 . . ?
O4 C46 H46B 110.8 . . ?
C45 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
O5 C47 H47A 110.7 . . ?
O5 C47 H47B 110.7 . . ?
O5 C47 C48 105.0(4) . . ?
H47A C47 H47B 108.8 . . ?
C48 C47 H47A 110.7 . . ?
C48 C47 H47B 110.7 . . ?
C47 C48 H48A 111.1 . . ?
C47 C48 H48B 111.1 . . ?
H48A C48 H48B 109.0 . . ?
C49 C48 C47 103.5(5) . . ?
C49 C48 H48A 111.1 . . ?
C49 C48 H48B 111.1 . . ?
C48 C49 H49A 110.4 . . ?
C48 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C50 C49 C48 106.4(5) . . ?
C50 C49 H49A 110.4 . . ?
C50 C49 H49B 110.4 . . ?
O5 C50 C49 107.1(5) . . ?
O5 C50 H50A 110.3 . . ?
O5 C50 H50B 110.3 . . ?
C49 C50 H50A 110.3 . . ?
C49 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
O6 C51 H51A 110.7 . . ?
O6 C51 H51B 110.7 . . ?
O6 C51 H51C 110.6 . . ?
O6 C51 H51D 110.6 . . ?
O6 C51 C52 105.0(6) . . ?
O6 C51 C52A 105.8(8) . . ?
H51A C51 H51B 108.8 . . ?
H51C C51 H51D 108.7 . . ?
C52 C51 H51A 110.7 . . ?
C52 C51 H51B 110.7 . . ?
C52A C51 H51C 110.6 . . ?
C52A C51 H51D 110.6 . . ?
C51 C52 H52A 111.6 . . ?
C51 C52 H52B 111.6 . . ?
C51 C52 C53 100.8(8) . . ?
H52A C52 H52B 109.4 . . ?
C53 C52 H52A 111.6 . . ?
C53 C52 H52B 111.6 . . ?
C52 C53 H53A 111.7 . . ?
C52 C53 H53B 111.7 . . ?
C52 C53 C54 100.5(8) . . ?
H53A C53 H53B 109.4 . . ?
C54 C53 H53A 111.7 . . ?
C54 C53 H53B 111.7 . . ?
O6 C54 C53 105.2(6) . . ?
O6 C54 H54A 110.7 . . ?
O6 C54 H54B 110.7 . . ?
O6 C54 H54C 110.3 . . ?
O6 C54 H54D 110.3 . . ?
O6 C54 C53A 107.0(9) . . ?
C53 C54 H54A 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
H54C C54 H54D 108.6 . . ?
C53A C54 H54C 110.3 . . ?
C53A C54 H54D 110.3 . . ?
O4 Li3 O3 105.0(5) . . ?
O4 Li3 O5 111.9(5) . . ?
O4 Li3 O6 109.4(5) . . ?
O5 Li3 O3 119.0(5) . . ?
O5 Li3 O6 102.8(4) . . ?
O6 Li3 O3 108.5(5) . . ?
C39B O3B Li3B 124.0(5) . . ?
C42B O3B C39B 108.9(5) . . ?
C42B O3B Li3B 127.2(5) . . ?
C43B O4B C46B 108.7(5) . . ?
C43B O4B Li3B 124.7(5) . . ?
C46B O4B Li3B 123.8(6) . . ?
C47B O5B Li3B 123.9(5) . . ?
C50B O5B C47B 107.2(5) . . ?
C50B O5B Li3B 124.4(5) . . ?
C51B O6B Li3B 121.1(6) . . ?
C54B O6B C51B 111.4(7) . . ?
C54B O6B Li3B 127.5(6) . . ?
C51C O6B Li3B 123.9(6) . . ?
C54C O6B Li3B 128.0(6) . . ?
C54C O6B C51C 107.9(8) . . ?
O3B C39B H39C 110.4 . . ?
O3B C39B H39D 110.4 . . ?
O3B C39B C40B 106.8(6) . . ?
H39C C39B H39D 108.6 . . ?
C40B C39B H39C 110.4 . . ?
C40B C39B H39D 110.4 . . ?
C39B C40B H40C 111.3 . . ?
C39B C40B H40D 111.3 . . ?
C39B C40B C41B 102.5(6) . . ?
H40C C40B H40D 109.2 . . ?
C41B C40B H40C 111.3 . . ?
C41B C40B H40D 111.3 . . ?
C40B C41B H41C 111.3 . . ?
C40B C41B H41D 111.3 . . ?
C40B C41B C42B 102.2(6) . . ?
H41C C41B H41D 109.2 . . ?
C42B C41B H41C 111.3 . . ?
C42B C41B H41D 111.3 . . ?
O3B C42B C41B 105.2(5) . . ?
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 110.4 . . ?
O4B C43B H43D 110.4 . . ?
O4B C43B C44B 106.6(6) . . ?
H43C C43B H43D 108.6 . . ?
C44B C43B H43C 110.4 . . ?
C44B C43B H43D 110.4 . . ?
C43B C44B H44C 111.4 . . ?
C43B C44B H44D 111.4 . . ?
C43B C44B C45B 102.0(5) . . ?
H44C C44B H44D 109.2 . . ?
C45B C44B H44C 111.4 . . ?
C45B C44B H44D 111.4 . . ?
C44B C45B H45C 111.2 . . ?
C44B C45B H45D 111.2 . . ?
C44B C45B C46B 103.0(5) . . ?
H45C C45B H45D 109.1 . . ?
C46B C45B H45C 111.2 . . ?
C46B C45B H45D 111.2 . . ?
O4B C46B C45B 106.4(6) . . ?
O4B C46B H46C 110.5 . . ?
O4B C46B H46D 110.5 . . ?
C45B C46B H46C 110.5 . . ?
C45B C46B H46D 110.5 . . ?
H46C C46B H46D 108.6 . . ?
O5B C47B H47C 110.5 . . ?
O5B C47B H47D 110.5 . . ?
O5B C47B C48B 106.3(6) . . ?
H47C C47B H47D 108.7 . . ?
C48B C47B H47C 110.5 . . ?
C48B C47B H47D 110.5 . . ?
C47B C48B H48C 110.5 . . ?
C47B C48B H48D 110.5 . . ?
H48C C48B H48D 108.7 . . ?
C49B C48B C47B 106.2(6) . . ?
C49B C48B H48C 110.5 . . ?
C49B C48B H48D 110.5 . . ?
C48B C49B H49C 111.0 . . ?
C48B C49B H49D 111.0 . . ?
C48B C49B C50B 103.9(7) . . ?
H49C C49B H49D 109.0 . . ?
C50B C49B H49C 111.0 . . ?
C50B C49B H49D 111.0 . . ?
O5B C50B C49B 105.4(5) . . ?
O5B C50B H50C 110.7 . . ?
O5B C50B H50D 110.7 . . ?
C49B C50B H50C 110.7 . . ?
C49B C50B H50D 110.7 . . ?
H50C C50B H50D 108.8 . . ?
O6B C51B H51E 110.5 . . ?
O6B C51B H51F 110.5 . . ?
O6B C51B C52B 106.0(7) . . ?
H51E C51B H51F 108.7 . . ?
C52B C51B H51E 110.5 . . ?
C52B C51B H51F 110.5 . . ?
C51B C52B H52E 111.1 . . ?
C51B C52B H52F 111.1 . . ?
H52E C52B H52F 109.0 . . ?
H52G C52B H52H 109.6 . . ?
C53B C52B C51B 103.4(8) . . ?
C53B C52B H52E 111.1 . . ?
C53B C52B H52F 111.1 . . ?
C53B C52B H52G 111.8 . . ?
C53B C52B H52H 111.8 . . ?
C53B C52B C51C 99.6(8) . . ?
C51C C52B H52G 111.8 . . ?
C51C C52B H52H 111.8 . . ?
C52B C53B H53E 110.5 . . ?
C52B C53B H53F 110.5 . . ?
C52B C53B H53G 110.5 . . ?
C52B C53B H53H 110.5 . . ?
C52B C53B C54B 106.3(8) . . ?
C52B C53B C54C 106.0(8) . . ?
H53E C53B H53F 108.7 . . ?
H53G C53B H53H 108.7 . . ?
C54B C53B H53E 110.5 . . ?
C54B C53B H53F 110.5 . . ?
C54C C53B H53G 110.5 . . ?
C54C C53B H53H 110.5 . . ?
O6B C54B C53B 105.0(7) . . ?
O6B C54B H54E 110.8 . . ?
O6B C54B H54F 110.8 . . ?
C53B C54B H54E 110.8 . . ?
C53B C54B H54F 110.8 . . ?
H54E C54B H54F 108.8 . . ?
O3B Li3B O5B 111.5(6) . . ?
O4B Li3B O3B 113.3(6) . . ?
O4B Li3B O5B 104.8(5) . . ?
O4B Li3B O6B 111.3(6) . . ?
O6B Li3B O3B 104.4(5) . . ?
O6B Li3B O5B 111.7(6) . . ?
C51 C52A H52C 111.4 . . ?
C51 C52A H52D 111.4 . . ?
H52C C52A H52D 109.3 . . ?
C53A C52A C51 101.9(13) . . ?
C53A C52A H52C 111.4 . . ?
C53A C52A H52D 111.4 . . ?
C54 C53A H53C 111.3 . . ?
C54 C53A H53D 111.3 . . ?
C52A C53A C54 102.2(11) . . ?
C52A C53A H53C 111.3 . . ?
C52A C53A H53D 111.3 . . ?
H53C C53A H53D 109.2 . . ?
O6B C51C C52B 107.1(8) . . ?
O6B C51C H51G 110.3 . . ?
O6B C51C H51H 110.3 . . ?
C52B C51C H51G 110.3 . . ?
C52B C51C H51H 110.3 . . ?
H51G C51C H51H 108.6 . . ?
O6B C54C C53B 104.7(8) . . ?
O6B C54C H54G 110.8 . . ?
O6B C54C H54H 110.8 . . ?
C53B C54C H54G 110.8 . . ?
C53B C54C H54H 110.8 . . ?
H54G C54C H54H 108.9 . . ?

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
Tm1 C1 C2 Fe1 75.6(3) . . . . ?
Tm1 C1 C2 C3 135.0(4) . . . . ?
Tm1 C1 C5 Fe1 -76.1(3) . . . . ?
Tm1 C1 C5 C4 -135.2(4) . . . . ?
Tm1 C6 C7 Fe1 -73.4(3) . . . . ?
Tm1 C6 C7 C8 -131.8(4) . . . . ?
Tm1 C6 C10 Fe1 77.4(3) . . . . ?
Tm1 C6 C10 C9 135.6(4) . . . . ?
Tm1 C11 C12 Fe2 73.1(3) . . . . ?
Tm1 C11 C12 C13 132.1(4) . . . . ?
Tm1 C11 C15 Fe2 -72.9(3) . . . . ?
Tm1 C11 C15 C14 -131.1(4) . . . . ?
Tm1 C16 C17 Fe2 -71.8(3) . . . . ?
Tm1 C16 C17 C18 -130.2(4) . . . . ?
Tm1 C16 C20 Fe2 74.8(3) . . . . ?
Tm1 C16 C20 C19 132.7(4) . . . . ?
Tm1 C21 C22 Fe3 74.9(3) . . . . ?
Tm1 C21 C22 C23 133.0(4) . . . . ?
Tm1 C21 C25 Fe3 -73.0(3) . . . . ?
Tm1 C21 C25 C24 -131.2(4) . . . . ?
Tm1 C26 C27 Fe3 -71.9(3) . . . . ?
Tm1 C26 C27 C28 -129.7(4) . . . . ?
Tm1 C26 C30 Fe3 76.5(3) . . . . ?
Tm1 C26 C30 C29 133.9(4) . . . . ?
Fe1 C1 C2 C3 59.3(4) . . . . ?
Fe1 C1 C5 C4 -59.2(4) . . . . ?
Fe1 C2 C3 C4 59.9(4) . . . . ?
Fe1 C3 C4 C5 59.3(4) . . . . ?
Fe1 C4 C5 C1 60.0(4) . . . . ?
Fe1 C6 C7 C8 -58.3(4) . . . . ?
Fe1 C6 C10 C9 58.2(4) . . . . ?
Fe1 C7 C8 C9 -59.8(4) . . . . ?
Fe1 C8 C9 C10 -59.7(3) . . . . ?
Fe1 C9 C10 C6 -59.0(4) . . . . ?
Fe2 C11 C12 C13 58.9(4) . . . . ?
Fe2 C11 C15 C14 -58.1(4) . . . . ?
Fe2 C12 C13 C14 59.2(4) . . . . ?
Fe2 C13 C14 C15 59.7(4) . . . . ?
Fe2 C14 C15 C11 59.2(4) . . . . ?
Fe2 C16 C17 C18 -58.4(4) . . . . ?
Fe2 C16 C20 C19 57.9(4) . . . . ?
Fe2 C17 C18 C19 -59.9(4) . . . . ?
Fe2 C18 C19 C20 -59.7(4) . . . . ?
Fe2 C19 C20 C16 -59.1(4) . . . . ?
Fe3 C21 C22 C23 58.1(4) . . . . ?
Fe3 C21 C25 C24 -58.3(4) . . . . ?
Fe3 C22 C23 C24 60.9(4) . . . . ?
Fe3 C23 C24 C25 58.8(4) . . . . ?
Fe3 C24 C25 C21 59.0(4) . . . . ?
Fe3 C26 C27 C28 -57.8(4) . . . . ?
Fe3 C26 C30 C29 57.5(4) . . . . ?
Fe3 C27 C28 C29 -59.6(4) . . . . ?
Fe3 C28 C29 C30 -60.2(4) . . . . ?
Fe3 C29 C30 C26 -58.9(4) . . . . ?
O1 C31 C32 C33 -11.6(6) . . . . ?
O2 C35 C36 C37 -22.1(7) . . . . ?
C1 C2 C3 Fe1 -60.6(4) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C2 C1 C5 Fe1 58.3(3) . . . . ?
C2 C1 C5 C4 -0.8(6) . . . . ?
C2 C3 C4 Fe1 -59.1(4) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 Fe1 -59.5(4) . . . . ?
C3 C4 C5 C1 0.4(6) . . . . ?
C5 C1 C2 Fe1 -58.4(3) . . . . ?
C5 C1 C2 C3 0.9(6) . . . . ?
C6 C7 C8 Fe1 59.3(4) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C7 C6 C10 Fe1 -59.2(3) . . . . ?
C7 C6 C10 C9 -1.0(6) . . . . ?
C7 C8 C9 Fe1 59.5(4) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C8 C9 C10 Fe1 59.8(4) . . . . ?
C8 C9 C10 C6 0.8(6) . . . . ?
C10 C6 C7 Fe1 59.3(3) . . . . ?
C10 C6 C7 C8 0.9(6) . . . . ?
C11 C12 C13 Fe2 -59.7(4) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C12 C11 C15 Fe2 58.6(3) . . . . ?
C12 C11 C15 C14 0.4(6) . . . . ?
C12 C13 C14 Fe2 -58.9(4) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C13 C14 C15 Fe2 -59.9(4) . . . . ?
C13 C14 C15 C11 -0.7(6) . . . . ?
C15 C11 C12 Fe2 -58.9(3) . . . . ?
C15 C11 C12 C13 0.0(6) . . . . ?
C16 C17 C18 Fe2 59.8(4) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
C17 C16 C20 Fe2 -58.4(3) . . . . ?
C17 C16 C20 C19 -0.5(6) . . . . ?
C17 C18 C19 Fe2 59.6(4) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C18 C19 C20 Fe2 59.6(4) . . . . ?
C18 C19 C20 C16 0.4(6) . . . . ?
C20 C16 C17 Fe2 58.8(3) . . . . ?
C20 C16 C17 C18 0.4(6) . . . . ?
C21 C22 C23 Fe3 -59.4(4) . . . . ?
C21 C22 C23 C24 1.5(6) . . . . ?
C22 C21 C25 Fe3 58.8(3) . . . . ?
C22 C21 C25 C24 0.5(6) . . . . ?
C22 C23 C24 Fe3 -59.9(4) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C24 C25 Fe3 -58.6(4) . . . . ?
C23 C24 C25 C21 0.4(6) . . . . ?
C25 C21 C22 Fe3 -59.3(3) . . . . ?
C25 C21 C22 C23 -1.2(6) . . . . ?
C26 C27 C28 Fe3 58.9(4) . . . . ?
C26 C27 C28 C29 -0.6(6) . . . . ?
C27 C26 C30 Fe3 -59.1(3) . . . . ?
C27 C26 C30 C29 -1.6(6) . . . . ?
C27 C28 C29 Fe3 59.8(4) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C28 C29 C30 Fe3 60.3(4) . . . . ?
C28 C29 C30 C26 1.3(6) . . . . ?
C30 C26 C27 Fe3 59.2(3) . . . . ?
C30 C26 C27 C28 1.4(6) . . . . ?
C31 O1 C34 C33 -39.6(5) . . . . ?
C31 C32 C33 C34 -11.5(6) . . . . ?
C32 C33 C34 O1 31.0(6) . . . . ?
C34 O1 C31 C32 31.8(5) . . . . ?
C35 O2 C38 C37 -38.5(6) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
C36 C37 C38 O2 23.8(7) . . . . ?
C38 O2 C35 C36 38.1(7) . . . . ?
Li1 O1 C31 C32 -101.5(5) . . . . ?
Li1 O1 C34 C33 89.2(5) . . . . ?
Li1 C1 C2 Fe1 162.9(5) . . . . ?
Li1 C1 C2 C3 -137.7(5) . . . . ?
Li1 C1 C5 Fe1 -153.1(4) . . . . ?
Li1 C1 C5 C4 147.7(4) . . . . ?
Li1 C11 C12 Fe2 159.8(5) . . . . ?
Li1 C11 C12 C13 -141.3(5) . . . . ?
Li1 C11 C15 Fe2 -151.2(4) . . . . ?
Li1 C11 C15 C14 150.7(4) . . . . ?
Li1 C21 C22 Fe3 160.6(6) . . . . ?
Li1 C21 C22 C23 -141.3(5) . . . . ?
Li1 C21 C25 Fe3 -150.7(4) . . . . ?
Li1 C21 C25 C24 151.0(4) . . . . ?
Li2 O2 C35 C36 -97.5(6) . . . . ?
Li2 O2 C38 C37 96.9(6) . . . . ?
Li2 C6 C7 Fe1 -154.3(4) . . . . ?
Li2 C6 C7 C8 147.3(4) . . . . ?
Li2 C6 C10 Fe1 159.4(5) . . . . ?
Li2 C6 C10 C9 -142.4(5) . . . . ?
Li2 C16 C17 Fe2 -152.9(4) . . . . ?
Li2 C16 C17 C18 148.7(5) . . . . ?
Li2 C16 C20 Fe2 158.2(5) . . . . ?
Li2 C16 C20 C19 -143.9(5) . . . . ?
Li2 C26 C27 Fe3 -154.3(4) . . . . ?
Li2 C26 C27 C28 147.9(5) . . . . ?
Li2 C26 C30 Fe3 158.7(5) . . . . ?
Li2 C26 C30 C29 -143.8(5) . . . . ?
Tm1B C1B C2B Fe1B -76.9(3) . . . . ?
Tm1B C1B C2B C3B -135.1(4) . . . . ?
Tm1B C1B C5B Fe1B 71.8(3) . . . . ?
Tm1B C1B C5B C4B 130.1(4) . . . . ?
Tm1B C6B C7B Fe1B 75.9(3) . . . . ?
Tm1B C6B C7B C8B 134.0(4) . . . . ?
Tm1B C6B C10B Fe1B -74.0(3) . . . . ?
Tm1B C6B C10B C9B -131.9(4) . . . . ?
Tm1B C11B C12B Fe2B -74.5(3) . . . . ?
Tm1B C11B C12B C13B -132.8(4) . . . . ?
Tm1B C11B C15B Fe2B 74.1(3) . . . . ?
Tm1B C11B C15B C14B 132.9(4) . . . . ?
Tm1B C16B C17B Fe2B 77.0(3) . . . . ?
Tm1B C16B C17B C18B 135.1(4) . . . . ?
Tm1B C16B C20B Fe2B -71.8(3) . . . . ?
Tm1B C16B C20B C19B -130.5(4) . . . . ?
Tm1B C21B C22B Fe3B -75.8(2) . . . . ?
Tm1B C21B C22B C23B -134.0(4) . . . . ?
Tm1B C21B C25B Fe3B 70.7(3) . . . . ?
Tm1B C21B C25B C24B 129.0(4) . . . . ?
Tm1B C26B C27B Fe3B 75.2(3) . . . . ?
Tm1B C26B C27B C28B 133.6(4) . . . . ?
Tm1B C26B C30B Fe3B -71.6(3) . . . . ?
Tm1B C26B C30B C29B -129.7(4) . . . . ?
Fe1B C1B C2B C3B -58.2(4) . . . . ?
Fe1B C1B C5B C4B 58.3(4) . . . . ?
Fe1B C2B C3B C4B -60.1(4) . . . . ?
Fe1B C3B C4B C5B -59.1(4) . . . . ?
Fe1B C4B C5B C1B -59.2(4) . . . . ?
Fe1B C6B C7B C8B 58.1(4) . . . . ?
Fe1B C6B C10B C9B -57.9(4) . . . . ?
Fe1B C7B C8B C9B 59.8(4) . . . . ?
Fe1B C8B C9B C10B 59.5(4) . . . . ?
Fe1B C9B C10B C6B 58.2(4) . . . . ?
Fe2B C11B C12B C13B -58.3(4) . . . . ?
Fe2B C11B C15B C14B 58.9(4) . . . . ?
Fe2B C12B C13B C14B -59.9(4) . . . . ?
Fe2B C13B C14B C15B -59.2(4) . . . . ?
Fe2B C14B C15B C11B -59.8(4) . . . . ?
Fe2B C16B C17B C18B 58.1(4) . . . . ?
Fe2B C16B C20B C19B -58.7(4) . . . . ?
Fe2B C17B C18B C19B 59.7(4) . . . . ?
Fe2B C18B C19B C20B 59.1(4) . . . . ?
Fe2B C19B C20B C16B 59.5(4) . . . . ?
Fe3B C21B C22B C23B -58.2(4) . . . . ?
Fe3B C21B C25B C24B 58.3(4) . . . . ?
Fe3B C22B C23B C24B -59.9(4) . . . . ?
Fe3B C23B C24B C25B -59.3(3) . . . . ?
Fe3B C24B C25B C21B -59.3(4) . . . . ?
Fe3B C26B C27B C28B 58.4(4) . . . . ?
Fe3B C26B C30B C29B -58.1(4) . . . . ?
Fe3B C27B C28B C29B 59.4(4) . . . . ?
Fe3B C28B C29B C30B 59.9(4) . . . . ?
Fe3B C29B C30B C26B 59.3(4) . . . . ?
O1B C31B C32B C33B -6.8(6) . . . . ?
O2B C35B C36B C37B 8.2(7) . . . . ?
C1B C2B C3B Fe1B 59.3(4) . . . . ?
C1B C2B C3B C4B -0.9(6) . . . . ?
C2B C1B C5B Fe1B -58.7(3) . . . . ?
C2B C1B C5B C4B -0.4(6) . . . . ?
C2B C3B C4B Fe1B 59.7(4) . . . . ?
C2B C3B C4B C5B 0.6(6) . . . . ?
C3B C4B C5B Fe1B 59.1(4) . . . . ?
C3B C4B C5B C1B -0.1(6) . . . . ?
C5B C1B C2B Fe1B 59.0(3) . . . . ?
C5B C1B C2B C3B 0.8(6) . . . . ?
C6B C7B C8B Fe1B -58.7(4) . . . . ?
C6B C7B C8B C9B 1.1(7) . . . . ?
C7B C6B C10B Fe1B 59.8(3) . . . . ?
C7B C6B C10B C9B 2.0(6) . . . . ?
C7B C8B C9B Fe1B -59.4(4) . . . . ?
C7B C8B C9B C10B 0.2(6) . . . . ?
C8B C9B C10B Fe1B -59.6(4) . . . . ?
C8B C9B C10B C6B -1.4(7) . . . . ?
C10B C6B C7B Fe1B -59.9(3) . . . . ?
C10B C6B C7B C8B -1.8(6) . . . . ?
C11B C12B C13B Fe2B 59.3(4) . . . . ?
C11B C12B C13B C14B -0.5(6) . . . . ?
C12B C11B C15B Fe2B -59.0(3) . . . . ?
C12B C11B C15B C14B -0.1(6) . . . . ?
C12B C13B C14B Fe2B 59.6(4) . . . . ?
C12B C13B C14B C15B 0.4(6) . . . . ?
C13B C14B C15B Fe2B 59.6(4) . . . . ?
C13B C14B C15B C11B -0.2(6) . . . . ?
C15B C11B C12B Fe2B 58.7(3) . . . . ?
C15B C11B C12B C13B 0.4(6) . . . . ?
C16B C17B C18B Fe2B -59.1(4) . . . . ?
C16B C17B C18B C19B 0.7(6) . . . . ?
C17B C16B C20B Fe2B 59.2(3) . . . . ?
C17B C16B C20B C19B 0.5(6) . . . . ?
C17B C18B C19B Fe2B -59.4(4) . . . . ?
C17B C18B C19B C20B -0.3(6) . . . . ?
C18B C19B C20B Fe2B -59.6(4) . . . . ?
C18B C19B C20B C16B -0.1(6) . . . . ?
C20B C16B C17B Fe2B -58.8(3) . . . . ?
C20B C16B C17B C18B -0.7(6) . . . . ?
C21B C22B C23B Fe3B 59.2(4) . . . . ?
C21B C22B C23B C24B -0.7(6) . . . . ?
C22B C21B C25B Fe3B -58.9(3) . . . . ?
C22B C21B C25B C24B -0.6(6) . . . . ?
C22B C23B C24B Fe3B 59.5(3) . . . . ?
C22B C23B C24B C25B 0.2(6) . . . . ?
C23B C24B C25B Fe3B 59.5(4) . . . . ?
C23B C24B C25B C21B 0.2(6) . . . . ?
C25B C21B C22B Fe3B 59.0(3) . . . . ?
C25B C21B C22B C23B 0.8(6) . . . . ?
C26B C27B C28B Fe3B -59.6(4) . . . . ?
C26B C27B C28B C29B -0.2(6) . . . . ?
C27B C26B C30B Fe3B 58.6(3) . . . . ?
C27B C26B C30B C29B 0.5(6) . . . . ?
C27B C28B C29B Fe3B -59.4(4) . . . . ?
C27B C28B C29B C30B 0.5(6) . . . . ?
C28B C29B C30B Fe3B -60.0(4) . . . . ?
C28B C29B C30B C26B -0.7(6) . . . . ?
C30B C26B C27B Fe3B -58.6(3) . . . . ?
C30B C26B C27B C28B -0.2(6) . . . . ?
C31B O1B C34B C33B -38.1(6) . . . . ?
C31B C32B C33B C34B -15.8(6) . . . . ?
C32B C33B C34B O1B 33.1(6) . . . . ?
C34B O1B C31B C32B 28.2(6) . . . . ?
C35B O2B C38B C37B 40.2(6) . . . . ?
C35B C36B C37B C38B 15.4(7) . . . . ?
C36B C37B C38B O2B -33.7(7) . . . . ?
C38B O2B C35B C36B -30.2(7) . . . . ?
Li1B O1B C31B C32B -106.7(5) . . . . ?
Li1B O1B C34B C33B 94.9(6) . . . . ?
Li1B C1B C2B Fe1B -152.2(3) . . . . ?
Li1B C1B C2B C3B 149.6(4) . . . . ?
Li1B C1B C5B Fe1B 166.7(6) . . . . ?
Li1B C1B C5B C4B -135.0(6) . . . . ?
Li1B C11B C12B Fe2B -150.9(4) . . . . ?
Li1B C11B C12B C13B 150.8(4) . . . . ?
Li1B C11B C15B Fe2B 164.7(6) . . . . ?
Li1B C11B C15B C14B -136.5(6) . . . . ?
Li1B C21B C22B Fe3B -150.4(3) . . . . ?
Li1B C21B C22B C23B 151.4(4) . . . . ?
Li1B C21B C25B Fe3B 165.9(6) . . . . ?
Li1B C21B C25B C24B -135.8(6) . . . . ?
Li2B O2B C35B C36B 109.0(6) . . . . ?
Li2B O2B C38B C37B -101.3(6) . . . . ?
Li2B C6B C7B Fe1B 160.5(5) . . . . ?
Li2B C6B C7B C8B -141.5(5) . . . . ?
Li2B C6B C10B Fe1B -154.5(4) . . . . ?
Li2B C6B C10B C9B 147.6(5) . . . . ?
Li2B C16B C17B Fe2B 160.0(5) . . . . ?
Li2B C16B C17B C18B -141.9(5) . . . . ?
Li2B C16B C20B Fe2B -151.7(4) . . . . ?
Li2B C16B C20B C19B 149.6(4) . . . . ?
Li2B C26B C27B Fe3B 158.8(5) . . . . ?
Li2B C26B C27B C28B -142.7(5) . . . . ?
Li2B C26B C30B Fe3B -152.8(4) . . . . ?
Li2B C26B C30B C29B 149.1(4) . . . . ?
O3 C39 C40 C41 -17.8(7) . . . . ?
O4 C43 C44 C45 26.6(7) . . . . ?
O5 C47 C48 C49 -30.1(7) . . . . ?
O6 C51 C52 C53 -35.6(13) . . . . ?
O6 C51 C52A C53A 33(2) . . . . ?
O6 C54 C53A C52A 28(2) . . . . ?
C39 O3 C42 C41 26.9(6) . . . . ?
C39 C40 C41 C42 33.0(6) . . . . ?
C40 C41 C42 O3 -37.1(6) . . . . ?
C42 O3 C39 C40 -5.2(7) . . . . ?
C43 O4 C46 C45 -16.9(7) . . . . ?
C43 C44 C45 C46 -36.4(7) . . . . ?
C44 C45 C46 O4 33.5(7) . . . . ?
C46 O4 C43 C44 -6.0(7) . . . . ?
C47 O5 C50 C49 -24.0(6) . . . . ?
C47 C48 C49 C50 15.5(8) . . . . ?
C48 C49 C50 O5 4.3(7) . . . . ?
C50 O5 C47 C48 33.9(6) . . . . ?
C51 O6 C54 C53 14.4(9) . . . . ?
C51 O6 C54 C53A -8.0(13) . . . . ?
C51 C52 C53 C54 43.0(15) . . . . ?
C51 C52A C53A C54 -36(3) . . . . ?
C52 C53 C54 O6 -36.1(13) . . . . ?
C54 O6 C51 C52 13.5(9) . . . . ?
C54 O6 C51 C52A -15.7(12) . . . . ?
Li3 O3 C39 C40 -178.8(5) . . . . ?
Li3 O3 C42 C41 -160.4(5) . . . . ?
Li3 O4 C43 C44 167.2(5) . . . . ?
Li3 O4 C46 C45 171.1(6) . . . . ?
Li3 O5 C47 C48 -167.5(5) . . . . ?
Li3 O5 C50 C49 174.4(5) . . . . ?
Li3 O6 C51 C52 -158.3(8) . . . . ?
Li3 O6 C51 C52A 172.5(11) . . . . ?
Li3 O6 C54 C53 -173.3(7) . . . . ?
Li3 O6 C54 C53A 164.3(12) . . . . ?
O3B C39B C40B C41B 30.6(9) . . . . ?
O4B C43B C44B C45B 33.5(6) . . . . ?
O5B C47B C48B C49B 1.3(9) . . . . ?
O6B C51B C52B C53B 23.2(15) . . . . ?
C39B O3B C42B C41B -13.1(8) . . . . ?
C39B C40B C41B C42B -37.5(8) . . . . ?
C40B C41B C42B O3B 31.5(7) . . . . ?
C42B O3B C39B C40B -11.1(9) . . . . ?
C43B O4B C46B C45B -5.0(7) . . . . ?
C43B O4B Li3B O3B 69.3(8) . . . . ?
C43B O4B Li3B O5B -52.5(8) . . . . ?
C43B O4B Li3B O6B -173.4(5) . . . . ?
C43B C44B C45B C46B -35.4(6) . . . . ?
C44B C45B C46B O4B 25.7(7) . . . . ?
C46B O4B C43B C44B -18.1(7) . . . . ?
C46B O4B Li3B O3B -132.3(6) . . . . ?
C46B O4B Li3B O5B 106.0(7) . . . . ?
C46B O4B Li3B O6B -15.0(9) . . . . ?
C47B O5B C50B C49B -32.5(7) . . . . ?
C47B C48B C49B C50B -20.2(9) . . . . ?
C48B C49B C50B O5B 32.5(8) . . . . ?
C50B O5B C47B C48B 19.4(8) . . . . ?
C51B O6B C54B C53B -8.4(17) . . . . ?
C51B C52B C53B C54B -28.2(15) . . . . ?
C52B C53B C54B O6B 23.4(17) . . . . ?
C52B C53B C54C O6B -26.3(15) . . . . ?
C53B C52B C51C O6B -35.4(13) . . . . ?
C54B O6B C51B C52B -9.0(17) . . . . ?
Li3B O3B C39B C40B 168.7(7) . . . . ?
Li3B O3B C42B C41B 167.1(6) . . . . ?
Li3B O4B C43B C44B 143.1(6) . . . . ?
Li3B O4B C46B C45B -166.4(6) . . . . ?
Li3B O5B C47B C48B 176.4(7) . . . . ?
Li3B O5B C50B C49B 170.6(6) . . . . ?
Li3B O6B C51B C52B 169.6(8) . . . . ?
Li3B O6B C54B C53B 173.1(8) . . . . ?
Li3B O6B C51C C52B -164.3(8) . . . . ?
Li3B O6B C54C C53B -171.8(7) . . . . ?
C51C O6B C54C C53B 3.3(14) . . . . ?
C51C C52B C53B C54C 36.9(13) . . . . ?
C54C O6B C51C C52B 20.3(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mntpl041
_database_code_depnum_ccdc_archive 'CCDC 1986886'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;TAMU
United States of America
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;



# start Validation Reply Form
_vrf_THETM01_mntpl041            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: One of the unit cell constant is very large compared to 
the rest two. Accordingly, a crystal to detector distance of
200 mm was used to collect the data in order to resolve the peaks
clearly. Also, no usable peaks were observed above 40 degree
two theta and the final least squares refinement was 
restricted to that angle.
;
_vrf_REFNR01_mntpl041            
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: One of the unit cell constant is very large compared to 
the rest two. Accordingly, a crystal to detector distance of
200 mm was used to collect the data in order to resolve the peaks
clearly. Also, no usable peaks were observed above 40 degree
two theta and the final least squares refinement was 
restricted to that angle.
;
_vrf_PLAT088_mntpl041            
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.46 Note  
RESPONSE: One of the unit cell constant is very large compared to 
the rest two. Accordingly, a crystal to detector distance of
200 mm was used to collect the data in order to resolve the peaks
clearly. Also, no usable peaks were observed above 40 degree
two theta and the final least squares refinement was 
restricted to that angle.
;
_vrf_PLAT910_mntpl041            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: One of the unit cell constant is very large compared to 
the rest two. Accordingly, a crystal to detector distance of
200 mm was used to collect the data in order to resolve the peaks
clearly. Also, no usable peaks were observed above 40 degree
two theta and the final least squares refinement was 
restricted to that angle. No efforts were made to remount the 
crystal to collect the missing reflections.
;
# end Validation Reply Form








_audit_creation_date             2018-01-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H40 Er Fe3 Li2 O2, C16 H32 Li O4'
_chemical_formula_sum            'C54 H72 Er Fe3 Li3 O6'
_chemical_formula_weight         1172.74
_chemical_melting_point          ?
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'
Er Er -0.2586 4.9576 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.4007(11)
_cell_length_b                   63.598(6)
_cell_length_c                   13.7293(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.262(4)
_cell_angle_gamma                90
_cell_volume                     9946.9(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9382
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      24.713
_cell_measurement_theta_min      2.400
_shelx_estimated_absorpt_T_max   0.686
_shelx_estimated_absorpt_T_min   0.514
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_T_max  0.2582
_exptl_absorpt_correction_T_min  0.1697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1390 before and 0.0768 after correction. The Ratio of minimum to maximum transmission is 0.6572. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4792
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.158
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            54860
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        19.999
_diffrn_reflns_theta_max         19.999
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8060
_reflns_number_total             9065
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         9065
_refine_ls_number_restraints     465
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.235
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+95.9735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_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
 C42-C41A \\sim C42-C41 \\sim C41A-C40 \\sim C41-C40
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
O3D \\sim C39D \\sim C40D \\sim C41D \\sim C42D \\sim O3E \\sim C39E \\sim C40E
\\sim C41E \\sim C42E: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C40 \\sim C41 \\sim C42 \\sim C41A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C29 \\sim C30 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
C20 \\sim C19 \\sim C18 \\sim C17: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C11 \\sim C12 \\sim C13 \\sim C14: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Er1D \\sim Li2D \\sim O2D: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(O3D) = Uanis(O3E)
Uanis(C41) = Uanis(C41A)
Uanis(C22D) = Uanis(C23D) = Uanis(C24D)
Uanis(C12D) = Uanis(C11D) = Uanis(C15D) = Uanis(C14D) = Uanis(C13D)
Uanis(C5D) = Uanis(C4D) = Uanis(C3D)
4. Rigid body (RIGU) restrains
 O3D, C39D, C40D, C41D, C42D, O3E, C39E, C40E, C41E, C42E
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C40, C41, C42, C41A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C20, C19, C18, C17
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C11, C12, C13, C14
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C1, C2, C3, C4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 Er1D, Li2D, O2D
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Same fragment restrains
{O4, C43, C44, C45, C46} sigma for 1-2: 0.005, 1-3: 0.04
as
{O3D, C39D, C40D, C41D, C42D}
{O4, C43, C44, C45, C46} sigma for 1-2: 0.005, 1-3: 0.04
as
{O3E, C39E, C40E, C41E, C42E}
6. Others
 Sof(O3E)=Sof(C39E)=Sof(H39C)=Sof(H39D)=Sof(C40E)=Sof(H40C)=Sof(H40D)=
 Sof(C41E)=Sof(H41C)=Sof(H41D)=Sof(C42E)=Sof(H42C)=Sof(H42D)=1-FVAR(1)
 Sof(O3D)=Sof(C39D)=Sof(H39A)=Sof(H39B)=Sof(C40D)=Sof(H40A)=Sof(H40B)=
 Sof(C41D)=Sof(H41A)=Sof(H41B)=Sof(C42D)=Sof(H42A)=Sof(H42B)=FVAR(1)
 Sof(H40G)=Sof(H40H)=Sof(H42G)=Sof(H42H)=Sof(C41A)=Sof(H41G)=Sof(H41H)=1-FVAR(2)
 Sof(H40E)=Sof(H40F)=Sof(C41)=Sof(H41E)=Sof(H41F)=Sof(H42E)=Sof(H42F)=FVAR(2)
7.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), C43(H43C,H43D), C44(H44C,H44D),
 C45(H45C,H45D), C46(H46C,H46D), C39(H39E,H39F), C40(H40E,H40F), C40(H40G,H40H),
  C41(H41E,H41F), C42(H42E,H42F), C42(H42G,H42H), C47(H47C,H47D), C48(H48C,
 H48D), C49(H49C,H49D), C50(H50C,H50D), C51(H51C,H51D), C52(H52C,H52D),
 C53(H53C,H53D), C54(H54C,H54D), C39D(H39A,H39B), C40D(H40A,H40B), C41D(H41A,
 H41B), C42D(H42A,H42B), C39E(H39C,H39D), C40E(H40C,H40D), C41E(H41C,H41D),
 C42E(H42C,H42D), C43D(H43A,H43B), C44D(H44A,H44B), C45D(H45A,H45B), C46D(H46A,
 H46B), C47D(H47A,H47B), C48D(H48A,H48B), C49D(H49A,H49B), C50D(H50A,H50B),
 C51D(H51A,H51B), C52D(H52A,H52B), C53D(H53A,H53B), C54D(H54A,H54B), C41A(H41G,
 H41H)
7.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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Er1 Er 0.84746(4) 0.43604(2) 0.28264(3) 0.01166(14) Uani 1 1 d . . . . .
Fe1 Fe 1.07252(11) 0.41169(2) 0.37713(10) 0.0159(4) Uani 1 1 d . . . . .
Fe2 Fe 0.58806(11) 0.42726(2) 0.35428(9) 0.0130(3) Uani 1 1 d . . . . .
Fe3 Fe 0.87910(11) 0.46900(2) 0.10721(9) 0.0141(3) Uani 1 1 d . . . . .
O1 O 0.8148(5) 0.37834(10) 0.0796(4) 0.0207(17) Uani 1 1 d . . . . .
O2 O 0.8940(6) 0.48366(10) 0.5340(4) 0.0209(17) Uani 1 1 d . . . . .
C1 C 0.9779(8) 0.40561(15) 0.2472(7) 0.016(2) Uani 1 1 d . U . . .
C2 C 1.1034(8) 0.40721(15) 0.2329(7) 0.0158(17) Uani 1 1 d . U . . .
H2 H 1.138097 0.416867 0.189752 0.019 Uiso 1 1 calc R . . . .
C3 C 1.1683(8) 0.39217(15) 0.2927(7) 0.0193(18) Uani 1 1 d . U . . .
H3 H 1.251119 0.390401 0.296344 0.023 Uiso 1 1 calc R . . . .
C4 C 1.0868(8) 0.38078(15) 0.3441(7) 0.018(2) Uani 1 1 d . U . . .
H4 H 1.103842 0.369926 0.389997 0.022 Uiso 1 1 calc R . . . .
C5 C 0.9738(8) 0.38834(16) 0.3153(7) 0.018(3) Uani 1 1 d . . . . .
H5 H 0.902917 0.382667 0.338318 0.022 Uiso 1 1 calc R . . . .
C6 C 0.9924(8) 0.43885(15) 0.4259(7) 0.014(2) Uani 1 1 d . . . . .
C7 C 1.1164(8) 0.44200(16) 0.4125(7) 0.020(3) Uani 1 1 d . . . . .
H7 H 1.147677 0.452367 0.371054 0.024 Uiso 1 1 calc R . . . .
C8 C 1.1846(9) 0.42773(16) 0.4689(7) 0.024(3) Uani 1 1 d . . . . .
H8 H 1.267777 0.426669 0.470519 0.029 Uiso 1 1 calc R . . . .
C9 C 1.1080(9) 0.41534(17) 0.5222(7) 0.024(3) Uani 1 1 d . . . . .
H9 H 1.129545 0.404362 0.566335 0.029 Uiso 1 1 calc R . . . .
C10 C 0.9923(8) 0.42233(16) 0.4977(7) 0.022(3) Uani 1 1 d . . . . .
H10 H 0.923577 0.416820 0.525233 0.026 Uiso 1 1 calc R . . . .
C11 C 0.6852(8) 0.40894(15) 0.2600(7) 0.014(2) Uani 1 1 d . U . . .
C12 C 0.6416(8) 0.39684(15) 0.3416(7) 0.0160(17) Uani 1 1 d . U . . .
H12 H 0.690017 0.389196 0.386982 0.019 Uiso 1 1 calc R . . . .
C13 C 0.5176(8) 0.39801(16) 0.3440(7) 0.0185(18) Uani 1 1 d . U . . .
H13 H 0.469996 0.391645 0.391005 0.022 Uiso 1 1 calc R . . . .
C14 C 0.4778(8) 0.41030(15) 0.2641(7) 0.018(2) Uani 1 1 d . U . . .
H14 H 0.398551 0.413669 0.246467 0.022 Uiso 1 1 calc R . . . .
C15 C 0.5790(8) 0.41668(16) 0.2151(7) 0.018(3) Uani 1 1 d . . . . .
H15 H 0.576333 0.425224 0.158297 0.021 Uiso 1 1 calc R . . . .
C16 C 0.7034(8) 0.45124(15) 0.3979(7) 0.019(3) Uani 1 1 d . . . . .
C17 C 0.6609(8) 0.43927(15) 0.4801(6) 0.016(2) Uani 1 1 d . U . . .
H17 H 0.710269 0.432025 0.526279 0.019 Uiso 1 1 calc R . . . .
C18 C 0.5372(8) 0.43983(15) 0.4822(7) 0.0178(17) Uani 1 1 d . U . . .
H18 H 0.490115 0.433147 0.528701 0.021 Uiso 1 1 calc R . . . .
C19 C 0.4966(8) 0.45218(15) 0.4025(7) 0.0177(17) Uani 1 1 d . U . . .
H19 H 0.416979 0.455166 0.384504 0.021 Uiso 1 1 calc R . . . .
C20 C 0.5970(8) 0.45932(15) 0.3541(7) 0.017(2) Uani 1 1 d . U . . .
H20 H 0.593760 0.468403 0.299111 0.020 Uiso 1 1 calc R . . . .
C21 C 0.8203(8) 0.43776(15) 0.0984(6) 0.016(2) Uani 1 1 d . . . . .
C22 C 0.7363(9) 0.45259(16) 0.0556(7) 0.024(3) Uani 1 1 d . . . . .
H22 H 0.658154 0.454199 0.076128 0.029 Uiso 1 1 calc R . . . .
C23 C 0.7852(10) 0.46439(16) -0.0206(7) 0.027(3) Uani 1 1 d . . . . .
H23 H 0.746691 0.474939 -0.058989 0.032 Uiso 1 1 calc R . . . .
C24 C 0.9015(10) 0.45749(16) -0.0284(7) 0.024(3) Uani 1 1 d . . . . .
H24 H 0.956194 0.462636 -0.073111 0.029 Uiso 1 1 calc R . . . .
C25 C 0.9230(9) 0.44136(16) 0.0426(7) 0.024(3) Uani 1 1 d . . . . .
H25 H 0.995173 0.434018 0.051843 0.029 Uiso 1 1 calc R . . . .
C26 C 0.9035(8) 0.47382(15) 0.2572(7) 0.0172(17) Uani 1 1 d . U . . .
C27 C 0.8260(8) 0.48915(15) 0.2116(7) 0.0175(17) Uani 1 1 d . U . . .
H27 H 0.747493 0.491483 0.229636 0.021 Uiso 1 1 calc R . . . .
C28 C 0.8814(8) 0.50045(15) 0.1357(7) 0.0173(17) Uani 1 1 d . U . . .
H28 H 0.847059 0.511100 0.095404 0.021 Uiso 1 1 calc R . . . .
C29 C 0.9968(8) 0.49267(15) 0.1327(7) 0.0181(17) Uani 1 1 d . U . . .
H29 H 1.055078 0.497184 0.089749 0.022 Uiso 1 1 calc R . . . .
C30 C 1.0106(8) 0.47669(15) 0.2062(7) 0.0187(17) Uani 1 1 d . U . . .
H30 H 1.081002 0.469030 0.219428 0.022 Uiso 1 1 calc R . . . .
C31 C 0.9097(9) 0.37308(17) 0.0183(8) 0.030(3) Uani 1 1 d . . . . .
H31A H 0.948911 0.385942 -0.004735 0.036 Uiso 1 1 calc R . . . .
H31B H 0.880933 0.364834 -0.038918 0.036 Uiso 1 1 calc R . . . .
C32 C 0.9930(9) 0.36012(18) 0.0827(8) 0.034(3) Uani 1 1 d . . . . .
H32A H 1.047665 0.369252 0.121324 0.041 Uiso 1 1 calc R . . . .
H32B H 1.039037 0.350274 0.043472 0.041 Uiso 1 1 calc R . . . .
C33 C 0.9108(9) 0.34824(18) 0.1487(8) 0.034(3) Uani 1 1 d . . . . .
H33A H 0.901535 0.333436 0.127483 0.041 Uiso 1 1 calc R . . . .
H33B H 0.941080 0.348494 0.217274 0.041 Uiso 1 1 calc R . . . .
C34 C 0.7952(9) 0.36002(16) 0.1375(8) 0.027(3) Uani 1 1 d . . . . .
H34A H 0.734736 0.350969 0.105055 0.033 Uiso 1 1 calc R . . . .
H34B H 0.767560 0.364134 0.202227 0.033 Uiso 1 1 calc R . . . .
C35 C 0.9886(9) 0.47838(18) 0.6027(8) 0.033(3) Uani 1 1 d . . . . .
H35A H 1.026574 0.491222 0.629767 0.040 Uiso 1 1 calc R . . . .
H35B H 1.048478 0.469659 0.571572 0.040 Uiso 1 1 calc R . . . .
C36 C 0.9296(10) 0.46626(19) 0.6809(8) 0.039(3) Uani 1 1 d . . . . .
H36A H 0.973013 0.467679 0.744454 0.047 Uiso 1 1 calc R . . . .
H36B H 0.923027 0.451167 0.663875 0.047 Uiso 1 1 calc R . . . .
C37 C 0.8074(9) 0.47668(19) 0.6834(8) 0.037(3) Uani 1 1 d . . . . .
H37A H 0.744792 0.465917 0.684747 0.045 Uiso 1 1 calc R . . . .
H37B H 0.801990 0.485846 0.741315 0.045 Uiso 1 1 calc R . . . .
C38 C 0.7973(10) 0.48939(18) 0.5910(7) 0.034(3) Uani 1 1 d . . . . .
H38A H 0.722247 0.486271 0.555132 0.041 Uiso 1 1 calc R . . . .
H38B H 0.799908 0.504609 0.606101 0.041 Uiso 1 1 calc R . . . .
Li1 Li 0.8154(12) 0.4047(2) 0.1506(11) 0.013(4) Uani 1 1 d . . . . .
Li2 Li 0.8773(13) 0.4671(3) 0.4179(11) 0.019(4) Uani 1 1 d . . . . .
Er1D Er 0.43008(4) 0.32154(2) 0.73900(3) 0.01231(14) Uani 1 1 d . U . . .
Fe1D Fe 0.44686(11) 0.35534(2) 0.56898(9) 0.0143(4) Uani 1 1 d . . . . .
Fe2D Fe 0.65971(11) 0.30260(2) 0.85037(10) 0.0165(4) Uani 1 1 d . . . . .
Fe3D Fe 0.17347(11) 0.30377(2) 0.79609(10) 0.0157(4) Uani 1 1 d . . . . .
O1D O 0.4343(5) 0.26615(10) 0.5233(5) 0.0211(17) Uani 1 1 d . . . . .
O2D O 0.4026(5) 0.37005(10) 0.9871(5) 0.0214(16) Uani 1 1 d . U . . .
C1D C 0.4289(8) 0.32301(16) 0.5551(7) 0.020(3) Uani 1 1 d . . . . .
C2D C 0.3351(9) 0.33418(16) 0.5034(7) 0.024(3) Uani 1 1 d . . . . .
H2D H 0.254076 0.332355 0.514952 0.028 Uiso 1 1 calc R . . . .
C3D C 0.3791(8) 0.34819(16) 0.4335(7) 0.0201(14) Uani 1 1 d . . . . .
H3D H 0.334282 0.357414 0.392317 0.024 Uiso 1 1 calc R . . . .
C4D C 0.5019(8) 0.34587(15) 0.4366(7) 0.0201(14) Uani 1 1 d . . . . .
H4D H 0.554969 0.353147 0.396935 0.024 Uiso 1 1 calc R . . . .
C5D C 0.5328(9) 0.33075(15) 0.5093(7) 0.0201(14) Uani 1 1 d . . . . .
H5D H 0.610716 0.326318 0.525536 0.024 Uiso 1 1 calc R . . . .
C6D C 0.4439(9) 0.36073(16) 0.7195(7) 0.022(3) Uani 1 1 d . . . . .
C7D C 0.3546(9) 0.37206(16) 0.6652(7) 0.024(3) Uani 1 1 d . . . . .
H7D H 0.273034 0.370681 0.675381 0.029 Uiso 1 1 calc R . . . .
C8D C 0.4020(8) 0.38559(15) 0.5944(7) 0.018(3) Uani 1 1 d . . . . .
H8D H 0.358870 0.394408 0.550130 0.022 Uiso 1 1 calc R . . . .
C9D C 0.5252(9) 0.38346(16) 0.6023(7) 0.024(3) Uani 1 1 d . . . . .
H9D H 0.580945 0.390689 0.565012 0.028 Uiso 1 1 calc R . . . .
C10D C 0.5494(9) 0.36853(16) 0.6762(7) 0.021(3) Uani 1 1 d . . . . .
H10D H 0.626380 0.364058 0.695451 0.026 Uiso 1 1 calc R . . . .
C11D C 0.5875(8) 0.29468(15) 0.7135(7) 0.0174(11) Uani 1 1 d . . . . .
C12D C 0.7084(8) 0.30182(15) 0.7104(7) 0.0174(11) Uani 1 1 d . . . . .
H12D H 0.732450 0.313397 0.672259 0.021 Uiso 1 1 calc R . . . .
C13D C 0.7869(8) 0.28968(15) 0.7705(7) 0.0174(11) Uani 1 1 d . . . . .
H13D H 0.868807 0.291938 0.781050 0.021 Uiso 1 1 calc R . . . .
C14D C 0.7200(8) 0.27384(15) 0.8107(7) 0.0174(11) Uani 1 1 d . . . . .
H14D H 0.749198 0.263148 0.853507 0.021 Uiso 1 1 calc R . . . .
C15D C 0.6015(8) 0.27621(15) 0.7778(7) 0.0174(11) Uani 1 1 d . . . . .
H15D H 0.539347 0.267125 0.794814 0.021 Uiso 1 1 calc R . . . .
C16D C 0.5528(8) 0.32730(16) 0.8930(7) 0.017(3) Uani 1 1 d . . . . .
C17D C 0.6748(9) 0.33347(17) 0.8936(7) 0.025(3) Uani 1 1 d . . . . .
H17D H 0.704821 0.344930 0.857946 0.030 Uiso 1 1 calc R . . . .
C18D C 0.7445(9) 0.31969(19) 0.9564(8) 0.032(3) Uani 1 1 d . . . . .
H18D H 0.827253 0.320296 0.967426 0.038 Uiso 1 1 calc R . . . .
C19D C 0.6683(9) 0.30531(18) 0.9980(7) 0.028(3) Uani 1 1 d . . . . .
H19D H 0.690250 0.294459 1.042649 0.034 Uiso 1 1 calc R . . . .
C20D C 0.5531(9) 0.30970(17) 0.9620(7) 0.023(3) Uani 1 1 d . . . . .
H20D H 0.485056 0.302265 0.980132 0.028 Uiso 1 1 calc R . . . .
C21D C 0.2979(8) 0.29071(16) 0.7044(6) 0.020(3) Uani 1 1 d . . . . .
C22D C 0.2676(8) 0.27706(16) 0.7840(7) 0.0241(15) Uani 1 1 d . . . . .
H22D H 0.322202 0.271975 0.832547 0.029 Uiso 1 1 calc R . . . .
C23D C 0.1459(8) 0.27226(16) 0.7803(7) 0.0241(15) Uani 1 1 d . . . . .
H23D H 0.106829 0.263362 0.824115 0.029 Uiso 1 1 calc R . . . .
C24D C 0.0934(9) 0.28291(16) 0.7008(7) 0.0241(15) Uani 1 1 d . . . . .
H24D H 0.012555 0.282734 0.681252 0.029 Uiso 1 1 calc R . . . .
C25D C 0.1844(8) 0.29407(15) 0.6549(6) 0.015(2) Uani 1 1 d . . . . .
H25D H 0.172392 0.302660 0.598758 0.018 Uiso 1 1 calc R . . . .
C26D C 0.2603(8) 0.33050(15) 0.8474(6) 0.015(2) Uani 1 1 d . . . . .
C27D C 0.2256(8) 0.31737(15) 0.9259(7) 0.018(3) Uani 1 1 d . . . . .
H27D H 0.278215 0.311654 0.974345 0.022 Uiso 1 1 calc R . . . .
C28D C 0.1012(8) 0.31397(16) 0.9220(7) 0.020(3) Uani 1 1 d . . . . .
H28D H 0.057942 0.305619 0.965334 0.024 Uiso 1 1 calc R . . . .
C29D C 0.0555(8) 0.32553(15) 0.8407(7) 0.018(3) Uani 1 1 d . . . . .
H29D H -0.024577 0.326385 0.819178 0.021 Uiso 1 1 calc R . . . .
C30D C 0.1514(8) 0.33554(16) 0.7975(7) 0.020(3) Uani 1 1 d . . . . .
H30D H 0.144386 0.344502 0.742245 0.023 Uiso 1 1 calc R . . . .
C31D C 0.4714(8) 0.24578(17) 0.5589(8) 0.027(3) Uani 1 1 d . . . . .
H31C H 0.536287 0.247212 0.608584 0.033 Uiso 1 1 calc R . . . .
H31D H 0.498542 0.236951 0.504880 0.033 Uiso 1 1 calc R . . . .
C32D C 0.3662(8) 0.23629(17) 0.6026(8) 0.026(3) Uani 1 1 d . . . . .
H32C H 0.360976 0.240412 0.671797 0.032 Uiso 1 1 calc R . . . .
H32D H 0.368229 0.220756 0.598139 0.032 Uiso 1 1 calc R . . . .
C33D C 0.2634(8) 0.24530(16) 0.5408(7) 0.021(3) Uani 1 1 d . . . . .
H33C H 0.228014 0.234377 0.497492 0.026 Uiso 1 1 calc R . . . .
H33D H 0.202119 0.250918 0.582819 0.026 Uiso 1 1 calc R . . . .
C34D C 0.3169(9) 0.26284(16) 0.4814(7) 0.022(3) Uani 1 1 d . . . . .
H34C H 0.320226 0.258686 0.412060 0.026 Uiso 1 1 calc R . . . .
H34D H 0.269700 0.275851 0.485581 0.026 Uiso 1 1 calc R . . . .
C35D C 0.5008(9) 0.37171(17) 1.0541(7) 0.029(3) Uani 1 1 d . . . . .
H35C H 0.509012 0.386314 1.078293 0.035 Uiso 1 1 calc R . . . .
H35D H 0.573851 0.367723 1.022064 0.035 Uiso 1 1 calc R . . . .
C36D C 0.4783(11) 0.35707(19) 1.1362(8) 0.044(3) Uani 1 1 d . . . . .
H36C H 0.503029 0.363407 1.199584 0.053 Uiso 1 1 calc R . . . .
H36D H 0.520409 0.343600 1.128324 0.053 Uiso 1 1 calc R . . . .
C37D C 0.3444(10) 0.3538(2) 1.1291(8) 0.044(3) Uani 1 1 d . . . . .
H37C H 0.324871 0.338894 1.114413 0.053 Uiso 1 1 calc R . . . .
H37D H 0.308022 0.357820 1.190632 0.053 Uiso 1 1 calc R . . . .
C38D C 0.3031(9) 0.3679(2) 1.0464(8) 0.038(3) Uani 1 1 d . . . . .
H38C H 0.236228 0.361557 1.009021 0.045 Uiso 1 1 calc R . . . .
H38D H 0.278671 0.381806 1.071438 0.045 Uiso 1 1 calc R . . . .
Li1D Li 0.4441(12) 0.2908(2) 0.6034(10) 0.014(4) Uani 1 1 d . . . . .
Li2D Li 0.4164(13) 0.3520(3) 0.8760(11) 0.020(3) Uani 1 1 d . U . . .
O3 O 0.9857(5) 0.30259(11) 0.3366(5) 0.0255(18) Uani 1 1 d . . . . .
O4 O 0.8621(5) 0.27293(10) 0.4886(5) 0.0248(18) Uani 1 1 d D . . . .
C43 C 0.9552(8) 0.25855(16) 0.4709(7) 0.030(3) Uani 1 1 d D . . . .
H43C H 1.031776 0.264857 0.490985 0.036 Uiso 1 1 calc R . . . .
H43D H 0.956216 0.255086 0.400645 0.036 Uiso 1 1 calc R . . . .
C44 C 0.9338(8) 0.23905(16) 0.5294(7) 0.030(3) Uani 1 1 d D . . . .
H44C H 1.007595 0.233883 0.561447 0.036 Uiso 1 1 calc R . . . .
H44D H 0.899467 0.227753 0.487677 0.036 Uiso 1 1 calc R . . . .
C45 C 0.8480(8) 0.24623(15) 0.6041(7) 0.025(3) Uani 1 1 d D . . . .
H45C H 0.797702 0.234496 0.624995 0.030 Uiso 1 1 calc R . . . .
H45D H 0.889184 0.252439 0.662086 0.030 Uiso 1 1 calc R . . . .
C46 C 0.7785(8) 0.26232(15) 0.5484(7) 0.019(3) Uani 1 1 d D . . . .
H46C H 0.715991 0.255592 0.507146 0.023 Uiso 1 1 calc R . . . .
H46D H 0.741964 0.272374 0.593097 0.023 Uiso 1 1 calc R . . . .
O5 O 0.7085(5) 0.30009(11) 0.3448(5) 0.0251(18) Uani 1 1 d . . . . .
O6 O 0.8708(5) 0.32608(10) 0.5019(5) 0.0235(17) Uani 1 1 d . . . . .
C39 C 1.0926(8) 0.31349(18) 0.3632(7) 0.028(3) Uani 1 1 d . . . . .
H39E H 1.129923 0.307172 0.422549 0.034 Uiso 1 1 calc R . . . .
H39F H 1.076069 0.328479 0.376479 0.034 Uiso 1 1 calc R . . . .
C40 C 1.1713(10) 0.3116(2) 0.2802(8) 0.048(2) Uani 1 1 d D U . . .
H40E H 1.197992 0.325676 0.259959 0.058 Uiso 0.28(3) 1 calc R . P A 1
H40F H 1.241129 0.303084 0.299506 0.058 Uiso 0.28(3) 1 calc R . P A 1
H40G H 1.164121 0.323997 0.236861 0.058 Uiso 0.72(3) 1 calc R . P A 2
H40H H 1.254142 0.310086 0.303476 0.058 Uiso 0.72(3) 1 calc R . P A 2
C41 C 1.105(3) 0.3013(9) 0.1992(13) 0.0447(19) Uani 0.28(3) 1 d D U P A 1
H41E H 1.153199 0.290383 0.168644 0.054 Uiso 0.28(3) 1 calc R . P A 1
H41F H 1.080071 0.311733 0.148933 0.054 Uiso 0.28(3) 1 calc R . P A 1
C42 C 1.0024(9) 0.2919(2) 0.2445(8) 0.040(2) Uani 1 1 d D U . . .
H42E H 0.931701 0.293530 0.200970 0.049 Uiso 0.28(3) 1 calc R . P A 1
H42F H 1.015899 0.276694 0.255915 0.049 Uiso 0.28(3) 1 calc R . P A 1
H42G H 0.958956 0.299191 0.190586 0.049 Uiso 0.72(3) 1 calc R . P A 2
H42H H 0.974275 0.277186 0.247523 0.049 Uiso 0.72(3) 1 calc R . P A 2
C47 C 0.6125(9) 0.28681(18) 0.3773(8) 0.032(3) Uani 1 1 d . . . . .
H47C H 0.600600 0.288920 0.447662 0.039 Uiso 1 1 calc R . . . .
H47D H 0.629815 0.271782 0.365857 0.039 Uiso 1 1 calc R . . . .
C48 C 0.5064(9) 0.29348(17) 0.3184(7) 0.027(3) Uani 1 1 d . . . . .
H48C H 0.462842 0.304614 0.352133 0.033 Uiso 1 1 calc R . . . .
H48D H 0.453153 0.281441 0.304774 0.033 Uiso 1 1 calc R . . . .
C49 C 0.5565(9) 0.3016(2) 0.2267(8) 0.040(3) Uani 1 1 d . . . . .
H49C H 0.502203 0.311723 0.193514 0.048 Uiso 1 1 calc R . . . .
H49D H 0.573171 0.290010 0.181366 0.048 Uiso 1 1 calc R . . . .
C50 C 0.6673(9) 0.31228(18) 0.2619(7) 0.030(3) Uani 1 1 d . . . . .
H50C H 0.725865 0.312274 0.210487 0.036 Uiso 1 1 calc R . . . .
H50D H 0.651695 0.326991 0.281027 0.036 Uiso 1 1 calc R . . . .
C51 C 0.8384(9) 0.34576(17) 0.4570(8) 0.029(3) Uani 1 1 d . . . . .
H51C H 0.757829 0.344988 0.427677 0.035 Uiso 1 1 calc R . . . .
H51D H 0.893107 0.349341 0.405241 0.035 Uiso 1 1 calc R . . . .
C52 C 0.8451(11) 0.36190(18) 0.5365(7) 0.039(3) Uani 1 1 d . . . . .
H52C H 0.896180 0.373723 0.518011 0.047 Uiso 1 1 calc R . . . .
H52D H 0.765976 0.367498 0.548501 0.047 Uiso 1 1 calc R . . . .
C53 C 0.8951(9) 0.35117(17) 0.6258(8) 0.031(3) Uani 1 1 d . . . . .
H53C H 0.833166 0.348163 0.672383 0.037 Uiso 1 1 calc R . . . .
H53D H 0.956834 0.359874 0.658653 0.037 Uiso 1 1 calc R . . . .
C54 C 0.9465(8) 0.33085(17) 0.5865(7) 0.022(3) Uani 1 1 d . . . . .
H54C H 1.028668 0.332936 0.567705 0.027 Uiso 1 1 calc R . . . .
H54D H 0.944177 0.319445 0.635417 0.027 Uiso 1 1 calc R . . . .
Li3 Li 0.8543(14) 0.3005(3) 0.4245(12) 0.027(5) Uani 1 1 d . . . . .
O3D O 0.2509(14) 0.4259(3) 0.8260(15) 0.0401(17) Uani 0.531(16) 1 d D U P B 1
C39D C 0.2553(15) 0.4046(3) 0.860(2) 0.041(2) Uani 0.531(16) 1 d D U P B 1
H39A H 0.286499 0.404021 0.927907 0.049 Uiso 0.531(16) 1 calc R . P B 1
H39B H 0.306326 0.396071 0.818517 0.049 Uiso 0.531(16) 1 calc R . P B 1
C40D C 0.1316(15) 0.3968(3) 0.852(2) 0.044(2) Uani 0.531(16) 1 d D U P B 1
H40A H 0.102939 0.394163 0.918480 0.053 Uiso 0.531(16) 1 calc R . P B 1
H40B H 0.128138 0.383382 0.815710 0.053 Uiso 0.531(16) 1 calc R . P B 1
C41D C 0.0550(16) 0.4131(3) 0.8007(18) 0.043(2) Uani 0.531(16) 1 d D U P B 1
H41A H 0.026692 0.407950 0.735864 0.052 Uiso 0.531(16) 1 calc R . P B 1
H41B H -0.013504 0.416672 0.839574 0.052 Uiso 0.531(16) 1 calc R . P B 1
C42D C 0.1336(15) 0.4315(3) 0.7911(19) 0.041(2) Uani 0.531(16) 1 d D U P B 1
H42A H 0.134781 0.435943 0.721936 0.049 Uiso 0.531(16) 1 calc R . P B 1
H42B H 0.104229 0.443461 0.829598 0.049 Uiso 0.531(16) 1 calc R . P B 1
O3E O 0.2538(16) 0.4269(3) 0.8447(17) 0.0401(17) Uani 0.469(16) 1 d D U P B 2
C39E C 0.1363(17) 0.4340(3) 0.856(2) 0.042(2) Uani 0.469(16) 1 d D U P B 2
H39C H 0.118593 0.445851 0.811140 0.050 Uiso 0.469(16) 1 calc R . P B 2
H39D H 0.126450 0.438866 0.923622 0.050 Uiso 0.469(16) 1 calc R . P B 2
C40E C 0.0550(17) 0.4160(3) 0.833(2) 0.043(2) Uani 0.469(16) 1 d D U P B 2
H40C H -0.003541 0.420040 0.781407 0.052 Uiso 0.469(16) 1 calc R . P B 2
H40D H 0.012743 0.411947 0.891980 0.052 Uiso 0.469(16) 1 calc R . P B 2
C41E C 0.1287(16) 0.3978(3) 0.799(2) 0.042(2) Uani 0.469(16) 1 d D U P B 2
H41C H 0.120991 0.385476 0.842861 0.050 Uiso 0.469(16) 1 calc R . P B 2
H41D H 0.104718 0.393596 0.732020 0.050 Uiso 0.469(16) 1 calc R . P B 2
C42E C 0.2510(16) 0.4059(3) 0.804(2) 0.042(2) Uani 0.469(16) 1 d D U P B 2
H42C H 0.301548 0.396463 0.844552 0.050 Uiso 0.469(16) 1 calc R . P B 2
H42D H 0.281906 0.406200 0.737417 0.050 Uiso 0.469(16) 1 calc R . P B 2
O4D O 0.3655(7) 0.45600(12) 0.9840(5) 0.041(2) Uani 1 1 d . . . . .
O5D O 0.3791(6) 0.46651(11) 0.7580(5) 0.0282(18) Uani 1 1 d . . . . .
O6D O 0.5294(6) 0.43098(11) 0.8425(5) 0.0266(18) Uani 1 1 d . . . . .
C43D C 0.3164(12) 0.44377(19) 1.0622(8) 0.048(4) Uani 1 1 d . . . . .
H43A H 0.356867 0.430050 1.069403 0.058 Uiso 1 1 calc R . . . .
H43B H 0.231603 0.441232 1.048985 0.058 Uiso 1 1 calc R . . . .
C44D C 0.3358(9) 0.45672(19) 1.1511(8) 0.037(3) Uani 1 1 d . . . . .
H44A H 0.413156 0.453681 1.183278 0.044 Uiso 1 1 calc R . . . .
H44B H 0.273589 0.454195 1.198114 0.044 Uiso 1 1 calc R . . . .
C45D C 0.3307(10) 0.47869(19) 1.1134(8) 0.041(3) Uani 1 1 d . . . . .
H45A H 0.372630 0.488537 1.158419 0.049 Uiso 1 1 calc R . . . .
H45B H 0.248577 0.483487 1.102556 0.049 Uiso 1 1 calc R . . . .
C46D C 0.3919(9) 0.47669(18) 1.0185(8) 0.033(3) Uani 1 1 d . . . . .
H46A H 0.362469 0.487365 0.971166 0.040 Uiso 1 1 calc R . . . .
H46B H 0.477724 0.478542 1.029074 0.040 Uiso 1 1 calc R . . . .
C47D C 0.4702(9) 0.48184(17) 0.7464(8) 0.029(3) Uani 1 1 d . . . . .
H47A H 0.545517 0.476749 0.776130 0.035 Uiso 1 1 calc R . . . .
H47B H 0.449498 0.495269 0.777935 0.035 Uiso 1 1 calc R . . . .
C48D C 0.4800(11) 0.48481(18) 0.6390(8) 0.041(3) Uani 1 1 d . . . . .
H48A H 0.531260 0.474012 0.610885 0.049 Uiso 1 1 calc R . . . .
H48B H 0.510484 0.498958 0.623657 0.049 Uiso 1 1 calc R . . . .
C49D C 0.3535(11) 0.48224(19) 0.6028(8) 0.047(4) Uani 1 1 d . . . . .
H49A H 0.309542 0.495575 0.608462 0.056 Uiso 1 1 calc R . . . .
H49B H 0.348929 0.477533 0.533977 0.056 Uiso 1 1 calc R . . . .
C50D C 0.3067(9) 0.46555(19) 0.6697(8) 0.037(3) Uani 1 1 d . . . . .
H50A H 0.223654 0.468430 0.683623 0.044 Uiso 1 1 calc R . . . .
H50B H 0.311751 0.451477 0.639384 0.044 Uiso 1 1 calc R . . . .
C51D C 0.5820(9) 0.42738(18) 0.7515(8) 0.034(3) Uani 1 1 d . . . . .
H51A H 0.583925 0.440528 0.712916 0.040 Uiso 1 1 calc R . . . .
H51B H 0.537569 0.416624 0.713160 0.040 Uiso 1 1 calc R . . . .
C52D C 0.7034(10) 0.4199(2) 0.7765(9) 0.051(4) Uani 1 1 d . . . . .
H52A H 0.731973 0.410578 0.724794 0.061 Uiso 1 1 calc R . . . .
H52B H 0.758024 0.431921 0.784958 0.061 Uiso 1 1 calc R . . . .
C53D C 0.6934(12) 0.4082(2) 0.8696(9) 0.060(4) Uani 1 1 d . . . . .
H53A H 0.759232 0.411742 0.915828 0.072 Uiso 1 1 calc R . . . .
H53B H 0.693355 0.392834 0.857969 0.072 Uiso 1 1 calc R . . . .
C54D C 0.5768(10) 0.41529(18) 0.9090(8) 0.038(3) Uani 1 1 d . . . . .
H54A H 0.522229 0.403236 0.912714 0.046 Uiso 1 1 calc R . . . .
H54B H 0.588976 0.421326 0.975098 0.046 Uiso 1 1 calc R . . . .
Li3D Li 0.3814(17) 0.4449(3) 0.8537(13) 0.037(5) Uani 1 1 d . . . . .
C41A C 1.1297(10) 0.2924(3) 0.2296(17) 0.0447(19) Uani 0.72(3) 1 d D U P A 2
H41G H 1.168710 0.279814 0.257822 0.054 Uiso 0.72(3) 1 calc R . P A 2
H41H H 1.145557 0.293166 0.159251 0.054 Uiso 0.72(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Er1 Fe1 3.2251(14) . ?
Er1 Fe2 3.2024(13) . ?
Er1 Fe3 3.2241(14) . ?
Er1 C1 2.500(9) . ?
Er1 C6 2.525(9) . ?
Er1 C11 2.538(9) . ?
Er1 C16 2.518(9) . ?
Er1 C21 2.539(9) . ?
Er1 C26 2.514(10) . ?
Er1 Li1 2.709(15) . ?
Er1 Li2 2.722(16) . ?
Fe1 C1 2.084(9) . ?
Fe1 C2 2.046(9) . ?
Fe1 C3 2.044(9) . ?
Fe1 C4 2.026(10) . ?
Fe1 C5 2.029(9) . ?
Fe1 C6 2.076(9) . ?
Fe1 C7 2.045(10) . ?
Fe1 C8 2.033(10) . ?
Fe1 C9 2.030(10) . ?
Fe1 C10 2.038(9) . ?
Fe2 C11 2.091(9) . ?
Fe2 C12 2.038(10) . ?
Fe2 C13 2.029(10) . ?
Fe2 C14 2.038(10) . ?
Fe2 C15 2.024(9) . ?
Fe2 C16 2.086(10) . ?
Fe2 C17 2.036(9) . ?
Fe2 C18 2.036(9) . ?
Fe2 C19 2.023(9) . ?
Fe2 C20 2.042(9) . ?
Fe3 C21 2.099(10) . ?
Fe3 C22 2.038(10) . ?
Fe3 C23 2.040(10) . ?
Fe3 C24 2.027(10) . ?
Fe3 C25 2.040(10) . ?
Fe3 C26 2.090(9) . ?
Fe3 C27 2.032(9) . ?
Fe3 C28 2.038(10) . ?
Fe3 C29 2.038(9) . ?
Fe3 C30 2.043(10) . ?
O1 C31 1.436(11) . ?
O1 C34 1.433(12) . ?
O1 Li1 1.939(16) . ?
O2 C35 1.444(12) . ?
O2 C38 1.425(12) . ?
O2 Li2 1.914(16) . ?
C1 C2 1.456(13) . ?
C1 C5 1.444(13) . ?
C1 Li1 2.237(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.446(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.446(13) . ?
C6 C10 1.441(14) . ?
C6 Li2 2.225(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.407(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.420(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.462(13) . ?
C11 C15 1.424(13) . ?
C11 Li1 2.170(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.417(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.408(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.418(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.460(13) . ?
C16 C20 1.428(13) . ?
C16 Li2 2.231(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.413(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.411(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.421(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.452(14) . ?
C21 C25 1.443(13) . ?
C21 Li1 2.222(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.420(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.404(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.430(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.443(13) . ?
C26 C30 1.444(13) . ?
C26 Li2 2.278(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.432(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.407(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.436(13) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.516(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.529(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.519(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.501(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.544(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.505(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Er1D Fe1D 3.1844(14) . ?
Er1D Fe2D 3.2137(14) . ?
Er1D Fe3D 3.2606(14) . ?
Er1D C1D 2.525(9) . ?
Er1D C6D 2.512(10) . ?
Er1D C11D 2.513(9) . ?
Er1D C16D 2.515(9) . ?
Er1D C21D 2.507(10) . ?
Er1D C26D 2.552(9) . ?
Er1D Li1D 2.711(15) . ?
Er1D Li2D 2.707(16) . ?
Fe1D C1D 2.074(10) . ?
Fe1D C2D 2.038(10) . ?
Fe1D C3D 2.037(10) . ?
Fe1D C4D 2.037(9) . ?
Fe1D C5D 2.035(10) . ?
Fe1D C6D 2.097(9) . ?
Fe1D C7D 2.023(10) . ?
Fe1D C8D 2.025(10) . ?
Fe1D C9D 2.043(10) . ?
Fe1D C10D 2.025(10) . ?
Fe2D C11D 2.084(10) . ?
Fe2D C12D 2.022(9) . ?
Fe2D C13D 2.026(9) . ?
Fe2D C14D 2.035(9) . ?
Fe2D C15D 2.049(10) . ?
Fe2D C16D 2.087(9) . ?
Fe2D C17D 2.056(10) . ?
Fe2D C18D 2.031(10) . ?
Fe2D C19D 2.032(9) . ?
Fe2D C20D 2.044(9) . ?
Fe3D C21D 2.104(9) . ?
Fe3D C22D 2.020(10) . ?
Fe3D C23D 2.039(10) . ?
Fe3D C24D 2.052(10) . ?
Fe3D C25D 2.043(9) . ?
Fe3D C26D 2.076(10) . ?
Fe3D C27D 2.048(9) . ?
Fe3D C28D 2.049(9) . ?
Fe3D C29D 2.040(9) . ?
Fe3D C30D 2.036(10) . ?
O1D C31D 1.442(12) . ?
O1D C34D 1.452(11) . ?
O1D Li1D 1.913(16) . ?
O2D C35D 1.424(12) . ?
O2D C38D 1.429(12) . ?
O2D Li2D 1.922(17) . ?
C1D C2D 1.447(14) . ?
C1D C5D 1.450(14) . ?
C1D Li1D 2.161(18) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.417(13) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.406(13) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.420(13) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.432(14) . ?
C6D C10D 1.451(14) . ?
C6D Li2D 2.253(18) . ?
C7D H7D 0.9500 . ?
C7D C8D 1.421(14) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.411(13) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.409(14) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.453(13) . ?
C11D C15D 1.475(13) . ?
C11D Li1D 2.196(17) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.421(13) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.391(13) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.416(13) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.445(14) . ?
C16D C20D 1.467(14) . ?
C16D Li2D 2.214(18) . ?
C17D H17D 0.9500 . ?
C17D C18D 1.445(15) . ?
C18D H18D 0.9500 . ?
C18D C19D 1.399(15) . ?
C19D H19D 0.9500 . ?
C19D C20D 1.413(14) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.449(14) . ?
C21D C25D 1.453(13) . ?
C21D Li1D 2.210(17) . ?
C22D H22D 0.9500 . ?
C22D C23D 1.420(14) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.397(14) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.425(13) . ?
C25D H25D 0.9500 . ?
C26D C27D 1.431(13) . ?
C26D C30D 1.430(13) . ?
C26D Li2D 2.265(19) . ?
C27D H27D 0.9500 . ?
C27D C28D 1.433(13) . ?
C28D H28D 0.9500 . ?
C28D C29D 1.419(13) . ?
C29D H29D 0.9500 . ?
C29D C30D 1.416(13) . ?
C30D H30D 0.9500 . ?
C31D H31C 0.9900 . ?
C31D H31D 0.9900 . ?
C31D C32D 1.490(14) . ?
C32D H32C 0.9900 . ?
C32D H32D 0.9900 . ?
C32D C33D 1.531(13) . ?
C33D H33C 0.9900 . ?
C33D H33D 0.9900 . ?
C33D C34D 1.523(13) . ?
C34D H34C 0.9900 . ?
C34D H34D 0.9900 . ?
C35D H35C 0.9900 . ?
C35D H35D 0.9900 . ?
C35D C36D 1.492(14) . ?
C36D H36C 0.9900 . ?
C36D H36D 0.9900 . ?
C36D C37D 1.541(16) . ?
C37D H37C 0.9900 . ?
C37D H37D 0.9900 . ?
C37D C38D 1.510(16) . ?
C38D H38C 0.9900 . ?
C38D H38D 0.9900 . ?
O3 C39 1.436(11) . ?
O3 C42 1.455(12) . ?
O3 Li3 1.965(16) . ?
O4 C43 1.429(10) . ?
O4 C46 1.448(10) . ?
O4 Li3 1.965(19) . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C44 1.502(12) . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C45 1.516(11) . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 C46 1.488(12) . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
O5 C47 1.466(12) . ?
O5 C50 1.441(11) . ?
O5 Li3 1.954(17) . ?
O6 C51 1.437(12) . ?
O6 C54 1.450(11) . ?
O6 Li3 1.946(19) . ?
C39 H39E 0.9900 . ?
C39 H39F 0.9900 . ?
C39 C40 1.482(14) . ?
C40 H40E 0.9900 . ?
C40 H40F 0.9900 . ?
C40 H40G 0.9900 . ?
C40 H40H 0.9900 . ?
C40 C41 1.472(12) . ?
C40 C41A 1.471(11) . ?
C41 H41E 0.9900 . ?
C41 H41F 0.9900 . ?
C41 C42 1.474(12) . ?
C42 H42E 0.9900 . ?
C42 H42F 0.9900 . ?
C42 H42G 0.9900 . ?
C42 H42H 0.9900 . ?
C42 C41A 1.474(11) . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.490(14) . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 C49 1.496(14) . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C50 1.496(14) . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 C52 1.498(14) . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 C53 1.497(14) . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C53 C54 1.526(14) . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
O3D C39D 1.428(11) . ?
O3D C42D 1.449(11) . ?
O3D Li3D 1.94(3) . ?
C39D H39A 0.9900 . ?
C39D H39B 0.9900 . ?
C39D C40D 1.497(13) . ?
C40D H40A 0.9900 . ?
C40D H40B 0.9900 . ?
C40D C41D 1.515(12) . ?
C41D H41A 0.9900 . ?
C41D H41B 0.9900 . ?
C41D C42D 1.485(12) . ?
C42D H42A 0.9900 . ?
C42D H42B 0.9900 . ?
O3E C39E 1.428(11) . ?
O3E C42E 1.447(11) . ?
O3E Li3D 1.85(3) . ?
C39E H39C 0.9900 . ?
C39E H39D 0.9900 . ?
C39E C40E 1.498(13) . ?
C40E H40C 0.9900 . ?
C40E H40D 0.9900 . ?
C40E C41E 1.515(12) . ?
C41E H41C 0.9900 . ?
C41E H41D 0.9900 . ?
C41E C42E 1.486(12) . ?
C42E H42C 0.9900 . ?
C42E H42D 0.9900 . ?
O4D C43D 1.455(12) . ?
O4D C46D 1.427(13) . ?
O4D Li3D 1.94(2) . ?
O5D C47D 1.438(12) . ?
O5D C50D 1.441(12) . ?
O5D Li3D 1.902(18) . ?
O6D C51D 1.426(12) . ?
O6D C54D 1.443(12) . ?
O6D Li3D 1.917(19) . ?
C43D H43A 0.9900 . ?
C43D H43B 0.9900 . ?
C43D C44D 1.482(15) . ?
C44D H44A 0.9900 . ?
C44D H44B 0.9900 . ?
C44D C45D 1.491(15) . ?
C45D H45A 0.9900 . ?
C45D H45B 0.9900 . ?
C45D C46D 1.507(15) . ?
C46D H46A 0.9900 . ?
C46D H46B 0.9900 . ?
C47D H47A 0.9900 . ?
C47D H47B 0.9900 . ?
C47D C48D 1.495(15) . ?
C48D H48A 0.9900 . ?
C48D H48B 0.9900 . ?
C48D C49D 1.516(17) . ?
C49D H49A 0.9900 . ?
C49D H49B 0.9900 . ?
C49D C50D 1.515(16) . ?
C50D H50A 0.9900 . ?
C50D H50B 0.9900 . ?
C51D H51A 0.9900 . ?
C51D H51B 0.9900 . ?
C51D C52D 1.491(15) . ?
C52D H52A 0.9900 . ?
C52D H52B 0.9900 . ?
C52D C53D 1.487(17) . ?
C53D H53A 0.9900 . ?
C53D H53B 0.9900 . ?
C53D C54D 1.523(16) . ?
C54D H54A 0.9900 . ?
C54D H54B 0.9900 . ?
C41A H41G 0.9900 . ?
C41A H41H 0.9900 . ?

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
Fe2 Er1 Fe1 121.49(4) . . ?
Fe2 Er1 Fe3 118.34(4) . . ?
Fe3 Er1 Fe1 120.13(4) . . ?
C1 Er1 Fe1 40.2(2) . . ?
C1 Er1 Fe2 119.2(2) . . ?
C1 Er1 Fe3 105.9(2) . . ?
C1 Er1 C6 80.2(3) . . ?
C1 Er1 C11 83.5(3) . . ?
C1 Er1 C16 145.8(3) . . ?
C1 Er1 C21 83.7(3) . . ?
C1 Er1 C26 123.8(3) . . ?
C1 Er1 Li1 50.7(4) . . ?
C1 Er1 Li2 129.4(4) . . ?
C6 Er1 Fe1 40.1(2) . . ?
C6 Er1 Fe2 110.9(2) . . ?
C6 Er1 Fe3 116.5(2) . . ?
C6 Er1 C11 126.5(3) . . ?
C6 Er1 C21 145.4(3) . . ?
C6 Er1 Li1 129.8(4) . . ?
C6 Er1 Li2 50.0(4) . . ?
C11 Er1 Fe1 106.7(2) . . ?
C11 Er1 Fe2 40.7(2) . . ?
C11 Er1 Fe3 116.9(2) . . ?
C11 Er1 C21 81.2(3) . . ?
C11 Er1 Li1 48.7(4) . . ?
C11 Er1 Li2 130.3(4) . . ?
C16 Er1 Fe1 117.4(2) . . ?
C16 Er1 Fe2 40.6(2) . . ?
C16 Er1 Fe3 108.3(2) . . ?
C16 Er1 C6 84.7(3) . . ?
C16 Er1 C11 81.2(3) . . ?
C16 Er1 C21 123.5(3) . . ?
C16 Er1 Li1 129.0(4) . . ?
C16 Er1 Li2 50.2(4) . . ?
C21 Er1 Fe1 119.0(2) . . ?
C21 Er1 Fe2 103.6(2) . . ?
C21 Er1 Fe3 40.6(2) . . ?
C21 Er1 Li1 50.0(4) . . ?
C21 Er1 Li2 131.0(4) . . ?
C26 Er1 Fe1 108.2(2) . . ?
C26 Er1 Fe2 116.9(2) . . ?
C26 Er1 Fe3 40.4(2) . . ?
C26 Er1 C6 83.0(3) . . ?
C26 Er1 C11 145.1(3) . . ?
C26 Er1 C16 84.0(3) . . ?
C26 Er1 C21 80.9(3) . . ?
C26 Er1 Li1 129.7(4) . . ?
C26 Er1 Li2 51.4(4) . . ?
Li1 Er1 Fe1 90.0(3) . . ?
Li1 Er1 Fe2 88.6(3) . . ?
Li1 Er1 Fe3 89.7(3) . . ?
Li1 Er1 Li2 178.9(5) . . ?
Li2 Er1 Fe1 89.9(3) . . ?
Li2 Er1 Fe2 90.5(3) . . ?
Li2 Er1 Fe3 91.3(3) . . ?
C1 Fe1 Er1 50.8(3) . . ?
C2 Fe1 Er1 80.9(3) . . ?
C2 Fe1 C1 41.3(4) . . ?
C2 Fe1 C6 121.5(4) . . ?
C3 Fe1 Er1 119.9(3) . . ?
C3 Fe1 C1 70.9(4) . . ?
C3 Fe1 C2 41.4(4) . . ?
C3 Fe1 C6 160.0(4) . . ?
C3 Fe1 C7 125.2(4) . . ?
C4 Fe1 Er1 116.5(3) . . ?
C4 Fe1 C1 70.8(4) . . ?
C4 Fe1 C2 68.2(4) . . ?
C4 Fe1 C3 40.0(4) . . ?
C4 Fe1 C5 40.9(4) . . ?
C4 Fe1 C6 156.9(4) . . ?
C4 Fe1 C7 161.3(4) . . ?
C4 Fe1 C8 124.9(4) . . ?
C4 Fe1 C9 108.4(4) . . ?
C4 Fe1 C10 123.1(4) . . ?
C5 Fe1 Er1 76.3(3) . . ?
C5 Fe1 C1 41.1(4) . . ?
C5 Fe1 C2 66.8(4) . . ?
C5 Fe1 C3 67.6(4) . . ?
C5 Fe1 C6 120.0(4) . . ?
C5 Fe1 C7 156.3(4) . . ?
C5 Fe1 C8 162.0(4) . . ?
C5 Fe1 C9 125.4(4) . . ?
C5 Fe1 C10 108.9(4) . . ?
C6 Fe1 Er1 51.5(2) . . ?
C6 Fe1 C1 102.2(4) . . ?
C7 Fe1 Er1 80.0(3) . . ?
C7 Fe1 C1 119.5(4) . . ?
C7 Fe1 C2 108.2(4) . . ?
C7 Fe1 C6 41.1(4) . . ?
C8 Fe1 Er1 118.6(3) . . ?
C8 Fe1 C1 156.2(4) . . ?
C8 Fe1 C2 122.8(4) . . ?
C8 Fe1 C3 108.6(4) . . ?
C8 Fe1 C6 69.9(4) . . ?
C8 Fe1 C7 40.4(4) . . ?
C8 Fe1 C10 67.8(4) . . ?
C9 Fe1 Er1 117.7(3) . . ?
C9 Fe1 C1 159.6(4) . . ?
C9 Fe1 C2 158.6(4) . . ?
C9 Fe1 C3 122.4(4) . . ?
C9 Fe1 C6 70.3(4) . . ?
C9 Fe1 C7 67.8(4) . . ?
C9 Fe1 C8 40.4(4) . . ?
C9 Fe1 C10 40.8(4) . . ?
C10 Fe1 Er1 78.0(3) . . ?
C10 Fe1 C1 121.5(4) . . ?
C10 Fe1 C2 158.9(4) . . ?
C10 Fe1 C3 158.3(4) . . ?
C10 Fe1 C6 41.0(4) . . ?
C10 Fe1 C7 66.9(4) . . ?
C11 Fe2 Er1 52.3(2) . . ?
C12 Fe2 Er1 81.7(2) . . ?
C12 Fe2 C11 41.5(4) . . ?
C12 Fe2 C14 68.0(4) . . ?
C12 Fe2 C16 122.1(4) . . ?
C12 Fe2 C20 158.9(4) . . ?
C13 Fe2 Er1 120.4(3) . . ?
C13 Fe2 C11 70.4(4) . . ?
C13 Fe2 C12 40.8(4) . . ?
C13 Fe2 C14 40.5(4) . . ?
C13 Fe2 C16 159.0(4) . . ?
C13 Fe2 C17 123.4(4) . . ?
C13 Fe2 C18 107.1(4) . . ?
C13 Fe2 C20 159.3(4) . . ?
C14 Fe2 Er1 117.4(3) . . ?
C14 Fe2 C11 70.0(4) . . ?
C14 Fe2 C16 158.1(4) . . ?
C14 Fe2 C20 123.9(4) . . ?
C15 Fe2 Er1 77.4(3) . . ?
C15 Fe2 C11 40.4(4) . . ?
C15 Fe2 C12 66.9(4) . . ?
C15 Fe2 C13 67.9(4) . . ?
C15 Fe2 C14 40.9(4) . . ?
C15 Fe2 C16 121.4(4) . . ?
C15 Fe2 C17 158.3(4) . . ?
C15 Fe2 C18 160.0(4) . . ?
C15 Fe2 C20 109.3(4) . . ?
C16 Fe2 Er1 51.8(2) . . ?
C16 Fe2 C11 104.0(4) . . ?
C17 Fe2 Er1 81.0(2) . . ?
C17 Fe2 C11 121.7(4) . . ?
C17 Fe2 C12 108.4(4) . . ?
C17 Fe2 C14 159.3(4) . . ?
C17 Fe2 C16 41.5(4) . . ?
C17 Fe2 C20 66.9(4) . . ?
C18 Fe2 Er1 119.6(3) . . ?
C18 Fe2 C11 158.3(4) . . ?
C18 Fe2 C12 122.9(4) . . ?
C18 Fe2 C14 122.8(4) . . ?
C18 Fe2 C16 70.3(4) . . ?
C18 Fe2 C17 40.6(4) . . ?
C18 Fe2 C20 67.9(4) . . ?
C19 Fe2 Er1 117.3(3) . . ?
C19 Fe2 C11 158.7(4) . . ?
C19 Fe2 C12 158.7(4) . . ?
C19 Fe2 C13 122.2(4) . . ?
C19 Fe2 C14 107.4(4) . . ?
C19 Fe2 C15 124.2(4) . . ?
C19 Fe2 C16 70.2(4) . . ?
C19 Fe2 C17 68.1(4) . . ?
C19 Fe2 C18 40.7(4) . . ?
C19 Fe2 C20 40.9(4) . . ?
C20 Fe2 Er1 77.2(3) . . ?
C20 Fe2 C11 121.9(4) . . ?
C20 Fe2 C16 40.5(4) . . ?
C21 Fe3 Er1 51.9(2) . . ?
C22 Fe3 Er1 79.3(3) . . ?
C22 Fe3 C21 41.1(4) . . ?
C22 Fe3 C23 40.8(4) . . ?
C22 Fe3 C25 67.3(4) . . ?
C22 Fe3 C26 119.4(4) . . ?
C22 Fe3 C30 155.4(4) . . ?
C23 Fe3 Er1 118.6(3) . . ?
C23 Fe3 C21 70.0(4) . . ?
C23 Fe3 C25 68.4(4) . . ?
C23 Fe3 C26 156.0(4) . . ?
C23 Fe3 C30 162.3(4) . . ?
C24 Fe3 Er1 118.3(3) . . ?
C24 Fe3 C21 69.9(4) . . ?
C24 Fe3 C22 67.9(4) . . ?
C24 Fe3 C23 40.4(4) . . ?
C24 Fe3 C25 41.2(4) . . ?
C24 Fe3 C26 160.4(4) . . ?
C24 Fe3 C27 158.0(4) . . ?
C24 Fe3 C28 122.0(4) . . ?
C24 Fe3 C29 108.6(4) . . ?
C24 Fe3 C30 125.6(4) . . ?
C25 Fe3 Er1 78.5(3) . . ?
C25 Fe3 C21 40.8(4) . . ?
C25 Fe3 C26 121.9(4) . . ?
C25 Fe3 C30 108.0(4) . . ?
C26 Fe3 Er1 51.2(3) . . ?
C26 Fe3 C21 103.0(4) . . ?
C27 Fe3 Er1 80.7(3) . . ?
C27 Fe3 C21 122.3(4) . . ?
C27 Fe3 C22 108.2(4) . . ?
C27 Fe3 C23 122.4(4) . . ?
C27 Fe3 C25 159.2(4) . . ?
C27 Fe3 C26 41.0(4) . . ?
C27 Fe3 C28 41.2(4) . . ?
C27 Fe3 C29 68.0(4) . . ?
C27 Fe3 C30 67.1(4) . . ?
C28 Fe3 Er1 119.7(3) . . ?
C28 Fe3 C21 160.4(4) . . ?
C28 Fe3 C22 125.0(4) . . ?
C28 Fe3 C23 108.0(4) . . ?
C28 Fe3 C25 158.1(4) . . ?
C28 Fe3 C26 70.5(4) . . ?
C28 Fe3 C29 40.4(4) . . ?
C28 Fe3 C30 68.5(4) . . ?
C29 Fe3 Er1 116.4(3) . . ?
C29 Fe3 C21 156.3(4) . . ?
C29 Fe3 C22 161.8(4) . . ?
C29 Fe3 C23 125.0(4) . . ?
C29 Fe3 C25 122.7(4) . . ?
C29 Fe3 C26 70.2(4) . . ?
C29 Fe3 C30 41.2(4) . . ?
C30 Fe3 Er1 76.1(3) . . ?
C30 Fe3 C21 119.3(4) . . ?
C30 Fe3 C26 40.9(4) . . ?
C31 O1 Li1 120.5(7) . . ?
C34 O1 C31 105.9(7) . . ?
C34 O1 Li1 115.0(7) . . ?
C35 O2 Li2 117.6(7) . . ?
C38 O2 C35 105.9(7) . . ?
C38 O2 Li2 123.0(8) . . ?
Fe1 C1 Er1 89.0(3) . . ?
Fe1 C1 Li1 154.3(6) . . ?
C2 C1 Er1 124.6(6) . . ?
C2 C1 Fe1 68.0(5) . . ?
C2 C1 Li1 135.8(8) . . ?
C5 C1 Er1 115.3(6) . . ?
C5 C1 Fe1 67.4(5) . . ?
C5 C1 C2 101.4(8) . . ?
C5 C1 Li1 108.5(7) . . ?
Li1 C1 Er1 69.5(5) . . ?
Fe1 C2 H2 127.2 . . ?
C1 C2 Fe1 70.8(5) . . ?
C1 C2 H2 124.4 . . ?
C3 C2 Fe1 69.2(5) . . ?
C3 C2 C1 111.1(8) . . ?
C3 C2 H2 124.4 . . ?
Fe1 C3 H3 126.5 . . ?
C2 C3 Fe1 69.4(5) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 Fe1 69.3(5) . . ?
C4 C3 C2 107.2(8) . . ?
C4 C3 H3 126.4 . . ?
Fe1 C4 H4 124.9 . . ?
C3 C4 Fe1 70.7(6) . . ?
C3 C4 H4 126.3 . . ?
C3 C4 C5 107.5(9) . . ?
C5 C4 Fe1 69.7(6) . . ?
C5 C4 H4 126.3 . . ?
Fe1 C5 H5 127.2 . . ?
C1 C5 Fe1 71.5(5) . . ?
C1 C5 H5 123.7 . . ?
C4 C5 Fe1 69.4(5) . . ?
C4 C5 C1 112.7(8) . . ?
C4 C5 H5 123.7 . . ?
Fe1 C6 Er1 88.4(3) . . ?
Fe1 C6 Li2 157.1(6) . . ?
C7 C6 Er1 121.6(6) . . ?
C7 C6 Fe1 68.3(5) . . ?
C7 C6 Li2 117.4(8) . . ?
C10 C6 Er1 117.6(6) . . ?
C10 C6 Fe1 68.1(5) . . ?
C10 C6 C7 102.4(8) . . ?
C10 C6 Li2 127.3(8) . . ?
Li2 C6 Er1 69.6(5) . . ?
Fe1 C7 H7 127.3 . . ?
C6 C7 Fe1 70.6(5) . . ?
C6 C7 H7 124.4 . . ?
C8 C7 Fe1 69.4(6) . . ?
C8 C7 C6 111.3(9) . . ?
C8 C7 H7 124.4 . . ?
Fe1 C8 H8 125.6 . . ?
C7 C8 Fe1 70.3(6) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe1 69.7(6) . . ?
C9 C8 C7 107.9(9) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 125.3 . . ?
C8 C9 Fe1 69.9(6) . . ?
C8 C9 H9 126.5 . . ?
C8 C9 C10 107.0(9) . . ?
C10 C9 Fe1 69.9(5) . . ?
C10 C9 H9 126.5 . . ?
Fe1 C10 H10 127.1 . . ?
C6 C10 Fe1 70.9(5) . . ?
C6 C10 H10 124.3 . . ?
C9 C10 Fe1 69.3(5) . . ?
C9 C10 C6 111.4(9) . . ?
C9 C10 H10 124.3 . . ?
Fe2 C11 Er1 87.0(3) . . ?
Fe2 C11 Li1 153.0(6) . . ?
C12 C11 Er1 122.1(6) . . ?
C12 C11 Fe2 67.3(5) . . ?
C12 C11 Li1 136.7(8) . . ?
C15 C11 Er1 114.9(7) . . ?
C15 C11 Fe2 67.3(5) . . ?
C15 C11 C12 101.8(7) . . ?
C15 C11 Li1 109.7(7) . . ?
Li1 C11 Er1 69.8(5) . . ?
Fe2 C12 H12 126.7 . . ?
C11 C12 Fe2 71.2(5) . . ?
C11 C12 H12 124.5 . . ?
C13 C12 Fe2 69.3(5) . . ?
C13 C12 C11 111.1(8) . . ?
C13 C12 H12 124.5 . . ?
Fe2 C13 H13 125.3 . . ?
C12 C13 Fe2 70.0(5) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 Fe2 70.1(6) . . ?
C14 C13 C12 107.6(8) . . ?
C14 C13 H13 126.2 . . ?
Fe2 C14 H14 126.4 . . ?
C13 C14 Fe2 69.4(6) . . ?
C13 C14 H14 126.7 . . ?
C13 C14 C15 106.5(8) . . ?
C15 C14 Fe2 69.0(5) . . ?
C15 C14 H14 126.7 . . ?
Fe2 C15 H15 125.7 . . ?
C11 C15 Fe2 72.3(5) . . ?
C11 C15 H15 123.5 . . ?
C14 C15 Fe2 70.1(5) . . ?
C14 C15 C11 112.9(8) . . ?
C14 C15 H15 123.5 . . ?
Fe2 C16 Er1 87.6(3) . . ?
Fe2 C16 Li2 155.8(6) . . ?
C17 C16 Er1 122.0(7) . . ?
C17 C16 Fe2 67.4(5) . . ?
C17 C16 Li2 117.4(8) . . ?
C20 C16 Er1 116.0(6) . . ?
C20 C16 Fe2 68.1(5) . . ?
C20 C16 C17 102.2(8) . . ?
C20 C16 Li2 128.7(8) . . ?
Li2 C16 Er1 69.6(5) . . ?
Fe2 C17 H17 126.5 . . ?
C16 C17 Fe2 71.1(5) . . ?
C16 C17 H17 124.3 . . ?
C18 C17 Fe2 69.7(5) . . ?
C18 C17 C16 111.4(8) . . ?
C18 C17 H17 124.3 . . ?
Fe2 C18 H18 126.2 . . ?
C17 C18 Fe2 69.7(5) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 Fe2 69.2(5) . . ?
C19 C18 C17 107.2(8) . . ?
C19 C18 H18 126.4 . . ?
Fe2 C19 H19 124.8 . . ?
C18 C19 Fe2 70.1(5) . . ?
C18 C19 H19 126.4 . . ?
C18 C19 C20 107.2(8) . . ?
C20 C19 Fe2 70.2(5) . . ?
C20 C19 H19 126.4 . . ?
Fe2 C20 H20 127.4 . . ?
C16 C20 Fe2 71.4(6) . . ?
C16 C20 H20 124.0 . . ?
C19 C20 Fe2 68.8(5) . . ?
C19 C20 C16 112.0(9) . . ?
C19 C20 H20 124.0 . . ?
Fe3 C21 Er1 87.5(3) . . ?
Fe3 C21 Li1 152.7(6) . . ?
C22 C21 Er1 118.9(6) . . ?
C22 C21 Fe3 67.2(5) . . ?
C22 C21 Li1 136.1(8) . . ?
C25 C21 Er1 117.8(6) . . ?
C25 C21 Fe3 67.4(5) . . ?
C25 C21 C22 102.6(8) . . ?
C25 C21 Li1 110.6(8) . . ?
Li1 C21 Er1 69.0(5) . . ?
Fe3 C22 H22 126.0 . . ?
C21 C22 Fe3 71.8(5) . . ?
C21 C22 H22 124.2 . . ?
C23 C22 Fe3 69.7(6) . . ?
C23 C22 C21 111.7(9) . . ?
C23 C22 H22 124.2 . . ?
Fe3 C23 H23 126.2 . . ?
C22 C23 Fe3 69.5(6) . . ?
C22 C23 H23 126.5 . . ?
C24 C23 Fe3 69.3(6) . . ?
C24 C23 C22 106.9(9) . . ?
C24 C23 H23 126.5 . . ?
Fe3 C24 H24 125.3 . . ?
C23 C24 Fe3 70.3(6) . . ?
C23 C24 H24 126.0 . . ?
C23 C24 C25 108.0(9) . . ?
C25 C24 Fe3 69.9(5) . . ?
C25 C24 H24 126.0 . . ?
Fe3 C25 H25 126.3 . . ?
C21 C25 Fe3 71.8(5) . . ?
C21 C25 H25 124.6 . . ?
C24 C25 Fe3 68.9(6) . . ?
C24 C25 C21 110.8(9) . . ?
C24 C25 H25 124.6 . . ?
Fe3 C26 Er1 88.4(3) . . ?
Fe3 C26 Li2 155.4(6) . . ?
C27 C26 Er1 123.5(6) . . ?
C27 C26 Fe3 67.4(5) . . ?
C27 C26 C30 102.6(8) . . ?
C27 C26 Li2 116.5(7) . . ?
C30 C26 Er1 114.4(6) . . ?
C30 C26 Fe3 67.8(5) . . ?
C30 C26 Li2 129.8(8) . . ?
Li2 C26 Er1 69.0(5) . . ?
Fe3 C27 H27 126.3 . . ?
C26 C27 Fe3 71.7(5) . . ?
C26 C27 H27 124.0 . . ?
C28 C27 Fe3 69.6(5) . . ?
C28 C27 C26 112.0(8) . . ?
C28 C27 H27 124.0 . . ?
Fe3 C28 H28 125.9 . . ?
C27 C28 Fe3 69.2(5) . . ?
C27 C28 H28 126.7 . . ?
C29 C28 Fe3 69.8(6) . . ?
C29 C28 C27 106.6(9) . . ?
C29 C28 H28 126.7 . . ?
Fe3 C29 H29 126.1 . . ?
C28 C29 Fe3 69.8(5) . . ?
C28 C29 H29 126.1 . . ?
C28 C29 C30 107.7(8) . . ?
C30 C29 Fe3 69.6(5) . . ?
C30 C29 H29 126.1 . . ?
Fe3 C30 H30 126.6 . . ?
C26 C30 Fe3 71.3(5) . . ?
C26 C30 H30 124.5 . . ?
C29 C30 Fe3 69.2(5) . . ?
C29 C30 C26 111.1(9) . . ?
C29 C30 H30 124.5 . . ?
O1 C31 H31A 110.8 . . ?
O1 C31 H31B 110.8 . . ?
O1 C31 C32 104.7(8) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
C31 C32 H32A 111.1 . . ?
C31 C32 H32B 111.1 . . ?
C31 C32 C33 103.3(8) . . ?
H32A C32 H32B 109.1 . . ?
C33 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 C32 104.2(9) . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
O1 C34 C33 107.6(8) . . ?
O1 C34 H34A 110.2 . . ?
O1 C34 H34B 110.2 . . ?
C33 C34 H34A 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
O2 C35 H35A 110.9 . . ?
O2 C35 H35B 110.9 . . ?
O2 C35 C36 104.1(8) . . ?
H35A C35 H35B 109.0 . . ?
C36 C35 H35A 110.9 . . ?
C36 C35 H35B 110.9 . . ?
C35 C36 H36A 111.2 . . ?
C35 C36 H36B 111.2 . . ?
C35 C36 C37 103.0(9) . . ?
H36A C36 H36B 109.1 . . ?
C37 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C36 C37 H37A 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C38 C37 C36 104.6(9) . . ?
C38 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
O2 C38 C37 106.9(9) . . ?
O2 C38 H38A 110.3 . . ?
O2 C38 H38B 110.3 . . ?
C37 C38 H38A 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?
O1 Li1 Er1 165.9(8) . . ?
O1 Li1 C1 107.9(7) . . ?
O1 Li1 C11 117.8(8) . . ?
O1 Li1 C21 131.0(8) . . ?
C1 Li1 Er1 59.8(4) . . ?
C11 Li1 Er1 61.5(4) . . ?
C11 Li1 C1 99.2(7) . . ?
C11 Li1 C21 97.6(7) . . ?
C21 Li1 Er1 61.0(4) . . ?
C21 Li1 C1 97.8(7) . . ?
O2 Li2 Er1 166.6(9) . . ?
O2 Li2 C6 111.4(8) . . ?
O2 Li2 C16 114.2(7) . . ?
O2 Li2 C26 133.6(9) . . ?
C6 Li2 Er1 60.4(4) . . ?
C6 Li2 C16 99.3(7) . . ?
C6 Li2 C26 95.7(7) . . ?
C16 Li2 Er1 60.1(4) . . ?
C16 Li2 C26 96.6(7) . . ?
C26 Li2 Er1 59.6(4) . . ?
Fe1D Er1D Fe2D 122.04(4) . . ?
Fe1D Er1D Fe3D 119.38(4) . . ?
Fe2D Er1D Fe3D 118.52(4) . . ?
C1D Er1D Fe1D 40.6(2) . . ?
C1D Er1D Fe2D 117.5(2) . . ?
C1D Er1D Fe3D 106.5(2) . . ?
C1D Er1D C26D 126.9(3) . . ?
C1D Er1D Li1D 48.6(4) . . ?
C1D Er1D Li2D 132.1(4) . . ?
C6D Er1D Fe1D 41.1(2) . . ?
C6D Er1D Fe2D 111.7(2) . . ?
C6D Er1D Fe3D 115.5(2) . . ?
C6D Er1D C1D 81.7(3) . . ?
C6D Er1D C11D 127.7(3) . . ?
C6D Er1D C16D 84.8(3) . . ?
C6D Er1D C26D 83.8(3) . . ?
C6D Er1D Li1D 129.6(4) . . ?
C6D Er1D Li2D 51.0(4) . . ?
C11D Er1D Fe1D 107.0(2) . . ?
C11D Er1D Fe2D 40.4(2) . . ?
C11D Er1D Fe3D 116.8(2) . . ?
C11D Er1D C1D 82.0(3) . . ?
C11D Er1D C16D 80.8(3) . . ?
C11D Er1D C26D 142.7(3) . . ?
C11D Er1D Li1D 49.5(4) . . ?
C11D Er1D Li2D 130.1(4) . . ?
C16D Er1D Fe1D 118.1(2) . . ?
C16D Er1D Fe2D 40.5(2) . . ?
C16D Er1D Fe3D 108.8(2) . . ?
C16D Er1D C1D 144.6(3) . . ?
C16D Er1D C26D 83.5(3) . . ?
C16D Er1D Li1D 129.5(4) . . ?
C16D Er1D Li2D 50.0(4) . . ?
C21D Er1D Fe1D 116.2(2) . . ?
C21D Er1D Fe2D 105.6(2) . . ?
C21D Er1D Fe3D 40.2(2) . . ?
C21D Er1D C1D 81.9(3) . . ?
C21D Er1D C6D 142.7(3) . . ?
C21D Er1D C11D 82.5(3) . . ?
C21D Er1D C16D 125.7(3) . . ?
C21D Er1D C26D 79.7(3) . . ?
C21D Er1D Li1D 49.9(4) . . ?
C21D Er1D Li2D 129.8(4) . . ?
C26D Er1D Fe1D 110.2(2) . . ?
C26D Er1D Fe2D 115.4(2) . . ?
C26D Er1D Fe3D 39.5(2) . . ?
C26D Er1D Li1D 128.9(4) . . ?
C26D Er1D Li2D 50.9(4) . . ?
Li1D Er1D Fe1D 88.7(3) . . ?
Li1D Er1D Fe2D 89.2(3) . . ?
Li1D Er1D Fe3D 89.6(3) . . ?
Li2D Er1D Fe1D 91.9(3) . . ?
Li2D Er1D Fe2D 90.3(3) . . ?
Li2D Er1D Fe3D 90.2(3) . . ?
Li2D Er1D Li1D 179.4(5) . . ?
C1D Fe1D Er1D 52.4(3) . . ?
C1D Fe1D C6D 104.3(4) . . ?
C2D Fe1D Er1D 79.8(3) . . ?
C2D Fe1D C1D 41.2(4) . . ?
C2D Fe1D C6D 120.6(4) . . ?
C2D Fe1D C9D 159.6(4) . . ?
C3D Fe1D Er1D 119.2(3) . . ?
C3D Fe1D C1D 70.3(4) . . ?
C3D Fe1D C2D 40.7(4) . . ?
C3D Fe1D C4D 40.4(4) . . ?
C3D Fe1D C6D 156.4(4) . . ?
C3D Fe1D C9D 123.1(4) . . ?
C4D Fe1D Er1D 118.9(3) . . ?
C4D Fe1D C1D 70.0(4) . . ?
C4D Fe1D C2D 67.7(4) . . ?
C4D Fe1D C6D 161.0(4) . . ?
C4D Fe1D C9D 108.1(4) . . ?
C5D Fe1D Er1D 79.7(3) . . ?
C5D Fe1D C1D 41.3(4) . . ?
C5D Fe1D C2D 67.5(4) . . ?
C5D Fe1D C3D 68.4(4) . . ?
C5D Fe1D C4D 40.8(4) . . ?
C5D Fe1D C6D 123.3(4) . . ?
C5D Fe1D C9D 123.4(4) . . ?
C6D Fe1D Er1D 52.0(3) . . ?
C7D Fe1D Er1D 80.1(3) . . ?
C7D Fe1D C1D 121.9(4) . . ?
C7D Fe1D C2D 107.6(4) . . ?
C7D Fe1D C3D 121.7(4) . . ?
C7D Fe1D C4D 157.6(4) . . ?
C7D Fe1D C5D 159.7(4) . . ?
C7D Fe1D C6D 40.6(4) . . ?
C7D Fe1D C8D 41.1(4) . . ?
C7D Fe1D C9D 68.1(4) . . ?
C7D Fe1D C10D 66.9(4) . . ?
C8D Fe1D Er1D 119.5(3) . . ?
C8D Fe1D C1D 158.9(4) . . ?
C8D Fe1D C2D 123.1(4) . . ?
C8D Fe1D C3D 106.3(4) . . ?
C8D Fe1D C4D 121.6(4) . . ?
C8D Fe1D C5D 158.2(4) . . ?
C8D Fe1D C6D 70.2(4) . . ?
C8D Fe1D C9D 40.6(4) . . ?
C8D Fe1D C10D 67.9(4) . . ?
C9D Fe1D Er1D 117.7(3) . . ?
C9D Fe1D C1D 158.3(4) . . ?
C9D Fe1D C6D 70.1(4) . . ?
C10D Fe1D Er1D 78.3(3) . . ?
C10D Fe1D C1D 122.0(4) . . ?
C10D Fe1D C2D 158.0(4) . . ?
C10D Fe1D C3D 160.6(4) . . ?
C10D Fe1D C4D 125.6(4) . . ?
C10D Fe1D C5D 109.7(4) . . ?
C10D Fe1D C6D 41.2(4) . . ?
C10D Fe1D C9D 40.5(4) . . ?
C11D Fe2D Er1D 51.4(3) . . ?
C11D Fe2D C16D 102.7(4) . . ?
C12D Fe2D Er1D 78.8(3) . . ?
C12D Fe2D C11D 41.4(4) . . ?
C12D Fe2D C13D 41.1(4) . . ?
C12D Fe2D C14D 67.4(4) . . ?
C12D Fe2D C15D 67.3(4) . . ?
C12D Fe2D C16D 118.1(4) . . ?
C12D Fe2D C17D 106.0(4) . . ?
C12D Fe2D C18D 123.6(4) . . ?
C12D Fe2D C19D 161.0(4) . . ?
C12D Fe2D C20D 155.8(4) . . ?
C13D Fe2D Er1D 118.8(3) . . ?
C13D Fe2D C11D 71.3(4) . . ?
C13D Fe2D C14D 40.1(4) . . ?
C13D Fe2D C15D 68.3(4) . . ?
C13D Fe2D C16D 153.6(4) . . ?
C13D Fe2D C17D 119.3(4) . . ?
C13D Fe2D C18D 105.9(4) . . ?
C13D Fe2D C19D 124.5(4) . . ?
C13D Fe2D C20D 162.7(4) . . ?
C14D Fe2D Er1D 119.2(3) . . ?
C14D Fe2D C11D 70.6(4) . . ?
C14D Fe2D C15D 40.6(4) . . ?
C14D Fe2D C16D 163.5(4) . . ?
C14D Fe2D C17D 155.5(4) . . ?
C14D Fe2D C20D 128.0(4) . . ?
C15D Fe2D Er1D 80.4(3) . . ?
C15D Fe2D C11D 41.8(4) . . ?
C15D Fe2D C16D 124.9(4) . . ?
C15D Fe2D C17D 160.8(4) . . ?
C16D Fe2D Er1D 51.5(2) . . ?
C17D Fe2D Er1D 80.6(3) . . ?
C17D Fe2D C11D 121.1(4) . . ?
C17D Fe2D C16D 40.8(4) . . ?
C18D Fe2D Er1D 119.7(3) . . ?
C18D Fe2D C11D 159.3(4) . . ?
C18D Fe2D C14D 121.1(4) . . ?
C18D Fe2D C15D 157.4(4) . . ?
C18D Fe2D C16D 70.3(4) . . ?
C18D Fe2D C17D 41.4(4) . . ?
C18D Fe2D C19D 40.3(4) . . ?
C18D Fe2D C20D 67.9(4) . . ?
C19D Fe2D Er1D 116.7(3) . . ?
C19D Fe2D C11D 157.2(4) . . ?
C19D Fe2D C14D 109.8(4) . . ?
C19D Fe2D C15D 123.8(4) . . ?
C19D Fe2D C16D 70.3(4) . . ?
C19D Fe2D C17D 68.3(4) . . ?
C19D Fe2D C20D 40.6(4) . . ?
C20D Fe2D Er1D 77.1(3) . . ?
C20D Fe2D C11D 120.3(4) . . ?
C20D Fe2D C15D 110.8(4) . . ?
C20D Fe2D C16D 41.6(4) . . ?
C20D Fe2D C17D 67.5(4) . . ?
C21D Fe3D Er1D 50.3(3) . . ?
C22D Fe3D Er1D 77.7(3) . . ?
C22D Fe3D C21D 41.1(4) . . ?
C22D Fe3D C23D 41.0(4) . . ?
C22D Fe3D C24D 68.2(4) . . ?
C22D Fe3D C25D 67.4(4) . . ?
C22D Fe3D C26D 117.9(4) . . ?
C22D Fe3D C27D 106.8(4) . . ?
C22D Fe3D C28D 124.6(4) . . ?
C22D Fe3D C29D 162.5(4) . . ?
C22D Fe3D C30D 154.4(4) . . ?
C23D Fe3D Er1D 116.8(3) . . ?
C23D Fe3D C21D 69.7(4) . . ?
C23D Fe3D C24D 40.0(4) . . ?
C23D Fe3D C25D 67.5(4) . . ?
C23D Fe3D C26D 155.6(4) . . ?
C23D Fe3D C27D 123.1(4) . . ?
C23D Fe3D C28D 109.6(4) . . ?
C23D Fe3D C29D 126.7(4) . . ?
C24D Fe3D Er1D 116.9(3) . . ?
C24D Fe3D C21D 69.9(4) . . ?
C24D Fe3D C26D 160.0(4) . . ?
C25D Fe3D Er1D 77.7(3) . . ?
C25D Fe3D C21D 41.0(4) . . ?
C25D Fe3D C24D 40.7(4) . . ?
C25D Fe3D C26D 121.5(4) . . ?
C25D Fe3D C27D 157.9(4) . . ?
C25D Fe3D C28D 159.7(4) . . ?
C26D Fe3D Er1D 51.5(2) . . ?
C26D Fe3D C21D 101.7(4) . . ?
C27D Fe3D Er1D 80.2(3) . . ?
C27D Fe3D C21D 120.5(4) . . ?
C27D Fe3D C24D 159.1(4) . . ?
C27D Fe3D C26D 40.6(4) . . ?
C27D Fe3D C28D 40.9(4) . . ?
C28D Fe3D Er1D 119.2(3) . . ?
C28D Fe3D C21D 158.8(4) . . ?
C28D Fe3D C24D 124.0(4) . . ?
C28D Fe3D C26D 69.9(4) . . ?
C29D Fe3D Er1D 116.4(3) . . ?
C29D Fe3D C21D 156.2(4) . . ?
C29D Fe3D C24D 110.4(4) . . ?
C29D Fe3D C25D 123.7(4) . . ?
C29D Fe3D C26D 69.8(4) . . ?
C29D Fe3D C27D 67.9(4) . . ?
C29D Fe3D C28D 40.6(4) . . ?
C30D Fe3D Er1D 76.7(3) . . ?
C30D Fe3D C21D 118.9(4) . . ?
C30D Fe3D C23D 163.3(4) . . ?
C30D Fe3D C24D 126.6(4) . . ?
C30D Fe3D C25D 108.7(4) . . ?
C30D Fe3D C26D 40.7(4) . . ?
C30D Fe3D C27D 66.7(4) . . ?
C30D Fe3D C28D 67.9(4) . . ?
C30D Fe3D C29D 40.6(4) . . ?
C31D O1D C34D 104.9(7) . . ?
C31D O1D Li1D 122.0(7) . . ?
C34D O1D Li1D 112.3(7) . . ?
C35D O2D C38D 105.1(7) . . ?
C35D O2D Li2D 118.0(7) . . ?
C38D O2D Li2D 119.2(8) . . ?
Fe1D C1D Er1D 87.1(3) . . ?
Fe1D C1D Li1D 155.0(6) . . ?
C2D C1D Er1D 118.9(6) . . ?
C2D C1D Fe1D 68.1(6) . . ?
C2D C1D C5D 102.8(8) . . ?
C2D C1D Li1D 131.7(8) . . ?
C5D C1D Er1D 118.3(6) . . ?
C5D C1D Fe1D 67.9(5) . . ?
C5D C1D Li1D 113.5(8) . . ?
Li1D C1D Er1D 70.2(5) . . ?
Fe1D C2D H2D 127.0 . . ?
C1D C2D Fe1D 70.7(6) . . ?
C1D C2D H2D 124.3 . . ?
C3D C2D Fe1D 69.6(6) . . ?
C3D C2D C1D 111.5(9) . . ?
C3D C2D H2D 124.3 . . ?
Fe1D C3D H3D 125.6 . . ?
C2D C3D Fe1D 69.7(6) . . ?
C2D C3D H3D 126.5 . . ?
C4D C3D Fe1D 69.8(6) . . ?
C4D C3D C2D 107.0(9) . . ?
C4D C3D H3D 126.5 . . ?
Fe1D C4D H4D 126.3 . . ?
C3D C4D Fe1D 69.8(5) . . ?
C3D C4D H4D 125.9 . . ?
C3D C4D C5D 108.1(9) . . ?
C5D C4D Fe1D 69.5(5) . . ?
C5D C4D H4D 125.9 . . ?
Fe1D C5D H5D 126.4 . . ?
C1D C5D Fe1D 70.8(6) . . ?
C1D C5D H5D 124.7 . . ?
C4D C5D Fe1D 69.7(6) . . ?
C4D C5D C1D 110.5(9) . . ?
C4D C5D H5D 124.7 . . ?
Fe1D C6D Er1D 86.9(4) . . ?
Fe1D C6D Li2D 155.2(7) . . ?
C7D C6D Er1D 120.5(7) . . ?
C7D C6D Fe1D 66.9(5) . . ?
C7D C6D C10D 101.4(8) . . ?
C7D C6D Li2D 119.9(8) . . ?
C10D C6D Er1D 116.1(7) . . ?
C10D C6D Fe1D 66.8(5) . . ?
C10D C6D Li2D 128.7(8) . . ?
Li2D C6D Er1D 69.0(5) . . ?
Fe1D C7D H7D 125.8 . . ?
C6D C7D Fe1D 72.5(6) . . ?
C6D C7D H7D 123.9 . . ?
C8D C7D Fe1D 69.5(5) . . ?
C8D C7D C6D 112.3(9) . . ?
C8D C7D H7D 123.9 . . ?
Fe1D C8D H8D 125.3 . . ?
C7D C8D Fe1D 69.4(6) . . ?
C7D C8D H8D 126.5 . . ?
C9D C8D Fe1D 70.4(6) . . ?
C9D C8D C7D 107.1(9) . . ?
C9D C8D H8D 126.5 . . ?
Fe1D C9D H9D 126.8 . . ?
C8D C9D Fe1D 69.0(6) . . ?
C8D C9D H9D 126.7 . . ?
C10D C9D Fe1D 69.0(6) . . ?
C10D C9D C8D 106.6(9) . . ?
C10D C9D H9D 126.7 . . ?
Fe1D C10D H10D 125.4 . . ?
C6D C10D Fe1D 72.1(6) . . ?
C6D C10D H10D 123.7 . . ?
C9D C10D Fe1D 70.4(6) . . ?
C9D C10D C6D 112.6(9) . . ?
C9D C10D H10D 123.7 . . ?
Fe2D C11D Er1D 88.2(3) . . ?
Fe2D C11D Li1D 154.8(6) . . ?
C12D C11D Er1D 118.4(6) . . ?
C12D C11D Fe2D 67.0(5) . . ?
C12D C11D C15D 100.7(8) . . ?
C12D C11D Li1D 134.2(8) . . ?
C15D C11D Er1D 121.2(6) . . ?
C15D C11D Fe2D 67.8(5) . . ?
C15D C11D Li1D 112.4(8) . . ?
Li1D C11D Er1D 69.9(5) . . ?
Fe2D C12D H12D 127.0 . . ?
C11D C12D Fe2D 71.6(5) . . ?
C11D C12D H12D 123.5 . . ?
C13D C12D Fe2D 69.6(5) . . ?
C13D C12D C11D 112.9(9) . . ?
C13D C12D H12D 123.5 . . ?
Fe2D C13D H13D 125.2 . . ?
C12D C13D Fe2D 69.3(5) . . ?
C12D C13D H13D 126.8 . . ?
C14D C13D Fe2D 70.3(5) . . ?
C14D C13D C12D 106.4(8) . . ?
C14D C13D H13D 126.8 . . ?
Fe2D C14D H14D 126.3 . . ?
C13D C14D Fe2D 69.6(6) . . ?
C13D C14D H14D 125.4 . . ?
C13D C14D C15D 109.1(9) . . ?
C15D C14D Fe2D 70.2(5) . . ?
C15D C14D H14D 125.4 . . ?
Fe2D C15D H15D 127.5 . . ?
C11D C15D Fe2D 70.4(5) . . ?
C11D C15D H15D 124.6 . . ?
C14D C15D Fe2D 69.2(5) . . ?
C14D C15D C11D 110.8(9) . . ?
C14D C15D H15D 124.6 . . ?
Fe2D C16D Er1D 88.1(3) . . ?
Fe2D C16D Li2D 156.8(6) . . ?
C17D C16D Er1D 123.2(6) . . ?
C17D C16D Fe2D 68.5(5) . . ?
C17D C16D C20D 103.0(8) . . ?
C17D C16D Li2D 118.7(8) . . ?
C20D C16D Er1D 114.8(7) . . ?
C20D C16D Fe2D 67.7(5) . . ?
C20D C16D Li2D 126.3(8) . . ?
Li2D C16D Er1D 69.5(5) . . ?
Fe2D C17D H17D 127.7 . . ?
C16D C17D Fe2D 70.7(6) . . ?
C16D C17D H17D 124.9 . . ?
C16D C17D C18D 110.3(9) . . ?
C18D C17D Fe2D 68.4(6) . . ?
C18D C17D H17D 124.9 . . ?
Fe2D C18D H18D 125.3 . . ?
C17D C18D Fe2D 70.2(6) . . ?
C17D C18D H18D 126.2 . . ?
C19D C18D Fe2D 69.9(6) . . ?
C19D C18D C17D 107.7(9) . . ?
C19D C18D H18D 126.2 . . ?
Fe2D C19D H19D 125.7 . . ?
C18D C19D Fe2D 69.8(6) . . ?
C18D C19D H19D 125.9 . . ?
C18D C19D C20D 108.2(10) . . ?
C20D C19D Fe2D 70.2(5) . . ?
C20D C19D H19D 125.9 . . ?
Fe2D C20D H20D 127.0 . . ?
C16D C20D Fe2D 70.8(5) . . ?
C16D C20D H20D 124.6 . . ?
C19D C20D Fe2D 69.3(5) . . ?
C19D C20D C16D 110.8(9) . . ?
C19D C20D H20D 124.6 . . ?
Fe3D C21D Er1D 89.6(3) . . ?
Fe3D C21D Li1D 156.6(7) . . ?
C22D C21D Er1D 119.0(6) . . ?
C22D C21D Fe3D 66.3(5) . . ?
C22D C21D C25D 102.0(8) . . ?
C22D C21D Li1D 133.0(8) . . ?
C25D C21D Er1D 119.4(7) . . ?
C25D C21D Fe3D 67.2(5) . . ?
C25D C21D Li1D 112.7(7) . . ?
Li1D C21D Er1D 69.8(5) . . ?
Fe3D C22D H22D 124.4 . . ?
C21D C22D Fe3D 72.6(6) . . ?
C21D C22D H22D 124.4 . . ?
C23D C22D Fe3D 70.2(6) . . ?
C23D C22D C21D 111.2(9) . . ?
C23D C22D H22D 124.4 . . ?
Fe3D C23D H23D 126.3 . . ?
C22D C23D Fe3D 68.8(6) . . ?
C22D C23D H23D 125.9 . . ?
C24D C23D Fe3D 70.5(6) . . ?
C24D C23D C22D 108.2(9) . . ?
C24D C23D H23D 125.9 . . ?
Fe3D C24D H24D 126.2 . . ?
C23D C24D Fe3D 69.5(6) . . ?
C23D C24D H24D 126.6 . . ?
C23D C24D C25D 106.9(9) . . ?
C25D C24D Fe3D 69.3(5) . . ?
C25D C24D H24D 126.6 . . ?
Fe3D C25D H25D 125.7 . . ?
C21D C25D Fe3D 71.8(5) . . ?
C21D C25D H25D 124.1 . . ?
C24D C25D Fe3D 70.0(5) . . ?
C24D C25D C21D 111.7(8) . . ?
C24D C25D H25D 124.1 . . ?
Fe3D C26D Er1D 89.0(3) . . ?
Fe3D C26D Li2D 155.9(6) . . ?
C27D C26D Er1D 123.2(6) . . ?
C27D C26D Fe3D 68.6(5) . . ?
C27D C26D Li2D 117.4(8) . . ?
C30D C26D Er1D 115.8(6) . . ?
C30D C26D Fe3D 68.2(6) . . ?
C30D C26D C27D 103.4(8) . . ?
C30D C26D Li2D 127.5(8) . . ?
Li2D C26D Er1D 68.1(5) . . ?
Fe3D C27D H27D 126.9 . . ?
C26D C27D Fe3D 70.7(5) . . ?
C26D C27D H27D 124.4 . . ?
C26D C27D C28D 111.2(8) . . ?
C28D C27D Fe3D 69.6(5) . . ?
C28D C27D H27D 124.4 . . ?
Fe3D C28D H28D 126.0 . . ?
C27D C28D Fe3D 69.5(5) . . ?
C27D C28D H28D 126.8 . . ?
C29D C28D Fe3D 69.4(5) . . ?
C29D C28D C27D 106.5(8) . . ?
C29D C28D H28D 126.8 . . ?
Fe3D C29D H29D 125.6 . . ?
C28D C29D Fe3D 70.0(5) . . ?
C28D C29D H29D 126.4 . . ?
C30D C29D Fe3D 69.5(5) . . ?
C30D C29D C28D 107.3(8) . . ?
C30D C29D H29D 126.4 . . ?
Fe3D C30D H30D 126.5 . . ?
C26D C30D Fe3D 71.2(6) . . ?
C26D C30D H30D 124.2 . . ?
C29D C30D Fe3D 69.8(6) . . ?
C29D C30D C26D 111.6(9) . . ?
C29D C30D H30D 124.2 . . ?
O1D C31D H31C 110.6 . . ?
O1D C31D H31D 110.6 . . ?
O1D C31D C32D 105.7(8) . . ?
H31C C31D H31D 108.7 . . ?
C32D C31D H31C 110.6 . . ?
C32D C31D H31D 110.6 . . ?
C31D C32D H32C 111.0 . . ?
C31D C32D H32D 111.0 . . ?
C31D C32D C33D 103.7(8) . . ?
H32C C32D H32D 109.0 . . ?
C33D C32D H32C 111.0 . . ?
C33D C32D H32D 111.0 . . ?
C32D C33D H33C 110.8 . . ?
C32D C33D H33D 110.8 . . ?
H33C C33D H33D 108.8 . . ?
C34D C33D C32D 104.9(8) . . ?
C34D C33D H33C 110.8 . . ?
C34D C33D H33D 110.8 . . ?
O1D C34D C33D 106.0(7) . . ?
O1D C34D H34C 110.5 . . ?
O1D C34D H34D 110.5 . . ?
C33D C34D H34C 110.5 . . ?
C33D C34D H34D 110.5 . . ?
H34C C34D H34D 108.7 . . ?
O2D C35D H35C 110.4 . . ?
O2D C35D H35D 110.4 . . ?
O2D C35D C36D 106.7(9) . . ?
H35C C35D H35D 108.6 . . ?
C36D C35D H35C 110.4 . . ?
C36D C35D H35D 110.4 . . ?
C35D C36D H36C 111.0 . . ?
C35D C36D H36D 111.0 . . ?
C35D C36D C37D 103.7(9) . . ?
H36C C36D H36D 109.0 . . ?
C37D C36D H36C 111.0 . . ?
C37D C36D H36D 111.0 . . ?
C36D C37D H37C 110.9 . . ?
C36D C37D H37D 110.9 . . ?
H37C C37D H37D 108.9 . . ?
C38D C37D C36D 104.1(9) . . ?
C38D C37D H37C 110.9 . . ?
C38D C37D H37D 110.9 . . ?
O2D C38D C37D 104.7(8) . . ?
O2D C38D H38C 110.8 . . ?
O2D C38D H38D 110.8 . . ?
C37D C38D H38C 110.8 . . ?
C37D C38D H38D 110.8 . . ?
H38C C38D H38D 108.9 . . ?
O1D Li1D Er1D 169.0(8) . . ?
O1D Li1D C1D 126.7(8) . . ?
O1D Li1D C11D 120.9(8) . . ?
O1D Li1D C21D 109.3(8) . . ?
C1D Li1D Er1D 61.2(5) . . ?
C1D Li1D C11D 98.7(7) . . ?
C1D Li1D C21D 98.0(7) . . ?
C11D Li1D Er1D 60.5(4) . . ?
C11D Li1D C21D 97.4(7) . . ?
C21D Li1D Er1D 60.2(4) . . ?
O2D Li2D Er1D 171.1(9) . . ?
O2D Li2D C6D 128.8(9) . . ?
O2D Li2D C16D 114.8(8) . . ?
O2D Li2D C26D 114.2(8) . . ?
C6D Li2D Er1D 60.0(4) . . ?
C6D Li2D C26D 97.0(7) . . ?
C16D Li2D Er1D 60.5(4) . . ?
C16D Li2D C6D 98.8(7) . . ?
C16D Li2D C26D 97.8(7) . . ?
C26D Li2D Er1D 61.0(5) . . ?
C39 O3 C42 107.9(7) . . ?
C39 O3 Li3 122.4(7) . . ?
C42 O3 Li3 129.2(8) . . ?
C43 O4 C46 107.9(7) . . ?
C43 O4 Li3 121.1(7) . . ?
C46 O4 Li3 130.6(7) . . ?
O4 C43 H43C 110.2 . . ?
O4 C43 H43D 110.2 . . ?
O4 C43 C44 107.5(7) . . ?
H43C C43 H43D 108.5 . . ?
C44 C43 H43C 110.2 . . ?
C44 C43 H43D 110.2 . . ?
C43 C44 H44C 111.0 . . ?
C43 C44 H44D 111.0 . . ?
C43 C44 C45 103.7(8) . . ?
H44C C44 H44D 109.0 . . ?
C45 C44 H44C 111.0 . . ?
C45 C44 H44D 111.0 . . ?
C44 C45 H45C 111.4 . . ?
C44 C45 H45D 111.4 . . ?
H45C C45 H45D 109.3 . . ?
C46 C45 C44 101.7(7) . . ?
C46 C45 H45C 111.4 . . ?
C46 C45 H45D 111.4 . . ?
O4 C46 C45 105.3(7) . . ?
O4 C46 H46C 110.7 . . ?
O4 C46 H46D 110.7 . . ?
C45 C46 H46C 110.7 . . ?
C45 C46 H46D 110.7 . . ?
H46C C46 H46D 108.8 . . ?
C47 O5 Li3 117.8(8) . . ?
C50 O5 C47 109.0(7) . . ?
C50 O5 Li3 132.7(8) . . ?
C51 O6 C54 107.2(7) . . ?
C51 O6 Li3 118.3(8) . . ?
C54 O6 Li3 130.8(8) . . ?
O3 C39 H39E 110.2 . . ?
O3 C39 H39F 110.2 . . ?
O3 C39 C40 107.4(8) . . ?
H39E C39 H39F 108.5 . . ?
C40 C39 H39E 110.2 . . ?
C40 C39 H39F 110.2 . . ?
C39 C40 H40E 110.1 . . ?
C39 C40 H40F 110.1 . . ?
C39 C40 H40G 111.0 . . ?
C39 C40 H40H 111.0 . . ?
H40E C40 H40F 108.4 . . ?
H40G C40 H40H 109.0 . . ?
C41 C40 C39 108.0(12) . . ?
C41 C40 H40E 110.1 . . ?
C41 C40 H40F 110.1 . . ?
C41A C40 C39 103.8(10) . . ?
C41A C40 H40G 111.0 . . ?
C41A C40 H40H 111.0 . . ?
C40 C41 H41E 110.8 . . ?
C40 C41 H41F 110.8 . . ?
C40 C41 C42 104.7(11) . . ?
H41E C41 H41F 108.9 . . ?
C42 C41 H41E 110.8 . . ?
C42 C41 H41F 110.8 . . ?
O3 C42 C41 108.0(13) . . ?
O3 C42 H42E 110.1 . . ?
O3 C42 H42F 110.1 . . ?
O3 C42 H42G 110.6 . . ?
O3 C42 H42H 110.6 . . ?
O3 C42 C41A 105.8(9) . . ?
C41 C42 H42E 110.1 . . ?
C41 C42 H42F 110.1 . . ?
H42E C42 H42F 108.4 . . ?
H42G C42 H42H 108.7 . . ?
C41A C42 H42G 110.6 . . ?
C41A C42 H42H 110.6 . . ?
O5 C47 H47C 110.6 . . ?
O5 C47 H47D 110.6 . . ?
O5 C47 C48 105.7(8) . . ?
H47C C47 H47D 108.7 . . ?
C48 C47 H47C 110.6 . . ?
C48 C47 H47D 110.6 . . ?
C47 C48 H48C 111.1 . . ?
C47 C48 H48D 111.1 . . ?
C47 C48 C49 103.1(8) . . ?
H48C C48 H48D 109.1 . . ?
C49 C48 H48C 111.1 . . ?
C49 C48 H48D 111.1 . . ?
C48 C49 H49C 111.1 . . ?
C48 C49 H49D 111.1 . . ?
C48 C49 C50 103.4(9) . . ?
H49C C49 H49D 109.0 . . ?
C50 C49 H49C 111.1 . . ?
C50 C49 H49D 111.1 . . ?
O5 C50 C49 104.8(8) . . ?
O5 C50 H50C 110.8 . . ?
O5 C50 H50D 110.8 . . ?
C49 C50 H50C 110.8 . . ?
C49 C50 H50D 110.8 . . ?
H50C C50 H50D 108.9 . . ?
O6 C51 H51C 110.5 . . ?
O6 C51 H51D 110.5 . . ?
O6 C51 C52 106.2(8) . . ?
H51C C51 H51D 108.7 . . ?
C52 C51 H51C 110.5 . . ?
C52 C51 H51D 110.5 . . ?
C51 C52 H52C 110.3 . . ?
C51 C52 H52D 110.3 . . ?
H52C C52 H52D 108.6 . . ?
C53 C52 C51 106.9(9) . . ?
C53 C52 H52C 110.3 . . ?
C53 C52 H52D 110.3 . . ?
C52 C53 H53C 111.0 . . ?
C52 C53 H53D 111.0 . . ?
C52 C53 C54 103.6(8) . . ?
H53C C53 H53D 109.0 . . ?
C54 C53 H53C 111.0 . . ?
C54 C53 H53D 111.0 . . ?
O6 C54 C53 103.6(7) . . ?
O6 C54 H54C 111.0 . . ?
O6 C54 H54D 111.0 . . ?
C53 C54 H54C 111.0 . . ?
C53 C54 H54D 111.0 . . ?
H54C C54 H54D 109.0 . . ?
O4 Li3 O3 108.2(8) . . ?
O5 Li3 O3 108.0(8) . . ?
O5 Li3 O4 105.1(9) . . ?
O6 Li3 O3 102.7(9) . . ?
O6 Li3 O4 120.0(9) . . ?
O6 Li3 O5 112.3(9) . . ?
C39D O3D C42D 111.3(11) . . ?
C39D O3D Li3D 120.5(14) . . ?
C42D O3D Li3D 126.9(13) . . ?
O3D C39D H39A 110.6 . . ?
O3D C39D H39B 110.6 . . ?
O3D C39D C40D 105.9(12) . . ?
H39A C39D H39B 108.7 . . ?
C40D C39D H39A 110.6 . . ?
C40D C39D H39B 110.6 . . ?
C39D C40D H40A 109.9 . . ?
C39D C40D H40B 109.9 . . ?
C39D C40D C41D 109.1(14) . . ?
H40A C40D H40B 108.3 . . ?
C41D C40D H40A 109.9 . . ?
C41D C40D H40B 109.9 . . ?
C40D C41D H41A 110.9 . . ?
C40D C41D H41B 110.9 . . ?
H41A C41D H41B 108.9 . . ?
C42D C41D C40D 104.1(13) . . ?
C42D C41D H41A 110.9 . . ?
C42D C41D H41B 110.9 . . ?
O3D C42D C41D 109.0(12) . . ?
O3D C42D H42A 109.9 . . ?
O3D C42D H42B 109.9 . . ?
C41D C42D H42A 109.9 . . ?
C41D C42D H42B 109.9 . . ?
H42A C42D H42B 108.3 . . ?
C39E O3E C42E 109.1(12) . . ?
C39E O3E Li3D 122.3(14) . . ?
C42E O3E Li3D 127.0(15) . . ?
O3E C39E H39C 110.1 . . ?
O3E C39E H39D 110.1 . . ?
O3E C39E C40E 108.1(13) . . ?
H39C C39E H39D 108.4 . . ?
C40E C39E H39C 110.1 . . ?
C40E C39E H39D 110.1 . . ?
C39E C40E H40C 110.2 . . ?
C39E C40E H40D 110.2 . . ?
C39E C40E C41E 107.6(14) . . ?
H40C C40E H40D 108.5 . . ?
C41E C40E H40C 110.2 . . ?
C41E C40E H40D 110.2 . . ?
C40E C41E H41C 110.8 . . ?
C40E C41E H41D 110.8 . . ?
H41C C41E H41D 108.9 . . ?
C42E C41E C40E 104.6(14) . . ?
C42E C41E H41C 110.8 . . ?
C42E C41E H41D 110.8 . . ?
O3E C42E C41E 110.0(13) . . ?
O3E C42E H42C 109.7 . . ?
O3E C42E H42D 109.6 . . ?
C41E C42E H42C 109.7 . . ?
C41E C42E H42D 109.7 . . ?
H42C C42E H42D 108.2 . . ?
C43D O4D Li3D 122.6(8) . . ?
C46D O4D C43D 109.3(8) . . ?
C46D O4D Li3D 128.1(8) . . ?
C47D O5D C50D 109.2(8) . . ?
C47D O5D Li3D 125.2(9) . . ?
C50D O5D Li3D 122.8(9) . . ?
C51D O6D C54D 106.5(8) . . ?
C51D O6D Li3D 123.1(8) . . ?
C54D O6D Li3D 125.3(8) . . ?
O4D C43D H43A 110.7 . . ?
O4D C43D H43B 110.7 . . ?
O4D C43D C44D 105.2(9) . . ?
H43A C43D H43B 108.8 . . ?
C44D C43D H43A 110.7 . . ?
C44D C43D H43B 110.7 . . ?
C43D C44D H44A 111.1 . . ?
C43D C44D H44B 111.1 . . ?
C43D C44D C45D 103.4(9) . . ?
H44A C44D H44B 109.0 . . ?
C45D C44D H44A 111.1 . . ?
C45D C44D H44B 111.1 . . ?
C44D C45D H45A 111.4 . . ?
C44D C45D H45B 111.4 . . ?
C44D C45D C46D 102.0(9) . . ?
H45A C45D H45B 109.2 . . ?
C46D C45D H45A 111.4 . . ?
C46D C45D H45B 111.4 . . ?
O4D C46D C45D 105.4(9) . . ?
O4D C46D H46A 110.7 . . ?
O4D C46D H46B 110.7 . . ?
C45D C46D H46A 110.7 . . ?
C45D C46D H46B 110.7 . . ?
H46A C46D H46B 108.8 . . ?
O5D C47D H47A 110.5 . . ?
O5D C47D H47B 110.5 . . ?
O5D C47D C48D 106.1(9) . . ?
H47A C47D H47B 108.7 . . ?
C48D C47D H47A 110.5 . . ?
C48D C47D H47B 110.5 . . ?
C47D C48D H48A 111.4 . . ?
C47D C48D H48B 111.4 . . ?
C47D C48D C49D 101.7(9) . . ?
H48A C48D H48B 109.3 . . ?
C49D C48D H48A 111.4 . . ?
C49D C48D H48B 111.4 . . ?
C48D C49D H49A 111.1 . . ?
C48D C49D H49B 111.1 . . ?
H49A C49D H49B 109.1 . . ?
C50D C49D C48D 103.3(9) . . ?
C50D C49D H49A 111.1 . . ?
C50D C49D H49B 111.1 . . ?
O5D C50D C49D 106.1(9) . . ?
O5D C50D H50A 110.5 . . ?
O5D C50D H50B 110.5 . . ?
C49D C50D H50A 110.5 . . ?
C49D C50D H50B 110.5 . . ?
H50A C50D H50B 108.7 . . ?
O6D C51D H51A 110.6 . . ?
O6D C51D H51B 110.6 . . ?
O6D C51D C52D 105.5(9) . . ?
H51A C51D H51B 108.8 . . ?
C52D C51D H51A 110.6 . . ?
C52D C51D H51B 110.6 . . ?
C51D C52D H52A 110.8 . . ?
C51D C52D H52B 110.8 . . ?
H52A C52D H52B 108.9 . . ?
C53D C52D C51D 104.8(10) . . ?
C53D C52D H52A 110.8 . . ?
C53D C52D H52B 110.8 . . ?
C52D C53D H53A 110.8 . . ?
C52D C53D H53B 110.8 . . ?
C52D C53D C54D 104.7(10) . . ?
H53A C53D H53B 108.9 . . ?
C54D C53D H53A 110.8 . . ?
C54D C53D H53B 110.8 . . ?
O6D C54D C53D 106.9(9) . . ?
O6D C54D H54A 110.3 . . ?
O6D C54D H54B 110.3 . . ?
C53D C54D H54A 110.3 . . ?
C53D C54D H54B 110.3 . . ?
H54A C54D H54B 108.6 . . ?
O3E Li3D O4D 100.7(11) . . ?
O3E Li3D O5D 114.3(13) . . ?
O3E Li3D O6D 113.6(12) . . ?
O4D Li3D O3D 108.0(11) . . ?
O5D Li3D O3D 109.0(11) . . ?
O5D Li3D O4D 112.0(10) . . ?
O5D Li3D O6D 105.4(9) . . ?
O6D Li3D O3D 111.5(11) . . ?
O6D Li3D O4D 110.9(10) . . ?
C40 C41A C42 104.8(10) . . ?
C40 C41A H41G 110.8 . . ?
C40 C41A H41H 110.8 . . ?
C42 C41A H41G 110.8 . . ?
C42 C41A H41H 110.8 . . ?
H41G C41A H41H 108.9 . . ?

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
Er1 C1 C2 Fe1 72.4(6) . . . . ?
Er1 C1 C2 C3 129.8(7) . . . . ?
Er1 C1 C5 Fe1 -77.4(5) . . . . ?
Er1 C1 C5 C4 -134.5(7) . . . . ?
Er1 C6 C7 Fe1 -73.8(6) . . . . ?
Er1 C6 C7 C8 -131.3(7) . . . . ?
Er1 C6 C10 Fe1 75.9(5) . . . . ?
Er1 C6 C10 C9 133.4(7) . . . . ?
Er1 C11 C12 Fe2 70.7(5) . . . . ?
Er1 C11 C12 C13 128.6(7) . . . . ?
Er1 C11 C15 Fe2 -75.1(5) . . . . ?
Er1 C11 C15 C14 -133.5(7) . . . . ?
Er1 C16 C17 Fe2 -71.8(6) . . . . ?
Er1 C16 C17 C18 -129.9(7) . . . . ?
Er1 C16 C20 Fe2 75.8(5) . . . . ?
Er1 C16 C20 C19 132.6(7) . . . . ?
Er1 C21 C22 Fe3 73.4(5) . . . . ?
Er1 C21 C22 C23 131.8(7) . . . . ?
Er1 C21 C25 Fe3 -74.2(5) . . . . ?
Er1 C21 C25 C24 -132.2(7) . . . . ?
Er1 C26 C27 Fe3 -71.8(6) . . . . ?
Er1 C26 C27 C28 -129.8(7) . . . . ?
Er1 C26 C30 Fe3 77.4(5) . . . . ?
Er1 C26 C30 C29 135.3(7) . . . . ?
Fe1 C1 C2 C3 57.5(7) . . . . ?
Fe1 C1 C5 C4 -57.2(7) . . . . ?
Fe1 C2 C3 C4 59.2(7) . . . . ?
Fe1 C3 C4 C5 60.3(7) . . . . ?
Fe1 C4 C5 C1 58.3(7) . . . . ?
Fe1 C6 C7 C8 -57.5(7) . . . . ?
Fe1 C6 C10 C9 57.5(7) . . . . ?
Fe1 C7 C8 C9 -59.8(7) . . . . ?
Fe1 C8 C9 C10 -60.3(7) . . . . ?
Fe1 C9 C10 C6 -58.4(7) . . . . ?
Fe2 C11 C12 C13 57.8(7) . . . . ?
Fe2 C11 C15 C14 -58.4(7) . . . . ?
Fe2 C12 C13 C14 60.3(7) . . . . ?
Fe2 C13 C14 C15 59.3(7) . . . . ?
Fe2 C14 C15 C11 59.7(7) . . . . ?
Fe2 C16 C17 C18 -58.1(7) . . . . ?
Fe2 C16 C20 C19 56.9(7) . . . . ?
Fe2 C17 C18 C19 -59.3(6) . . . . ?
Fe2 C18 C19 C20 -60.8(6) . . . . ?
Fe2 C19 C20 C16 -58.3(7) . . . . ?
Fe3 C21 C22 C23 58.4(7) . . . . ?
Fe3 C21 C25 C24 -58.0(7) . . . . ?
Fe3 C22 C23 C24 59.5(7) . . . . ?
Fe3 C23 C24 C25 60.0(7) . . . . ?
Fe3 C24 C25 C21 59.7(7) . . . . ?
Fe3 C26 C27 C28 -58.0(7) . . . . ?
Fe3 C26 C30 C29 57.9(7) . . . . ?
Fe3 C27 C28 C29 -60.1(6) . . . . ?
Fe3 C28 C29 C30 -59.5(7) . . . . ?
Fe3 C29 C30 C26 -59.1(7) . . . . ?
O1 C31 C32 C33 33.6(10) . . . . ?
O2 C35 C36 C37 -33.2(11) . . . . ?
C1 C2 C3 Fe1 -58.4(7) . . . . ?
C1 C2 C3 C4 0.8(11) . . . . ?
C2 C1 C5 Fe1 60.1(6) . . . . ?
C2 C1 C5 C4 2.9(10) . . . . ?
C2 C3 C4 Fe1 -59.3(6) . . . . ?
C2 C3 C4 C5 1.0(11) . . . . ?
C3 C4 C5 Fe1 -60.9(7) . . . . ?
C3 C4 C5 C1 -2.6(11) . . . . ?
C5 C1 C2 Fe1 -59.7(6) . . . . ?
C5 C1 C2 C3 -2.2(10) . . . . ?
C6 C7 C8 Fe1 58.2(7) . . . . ?
C6 C7 C8 C9 -1.6(12) . . . . ?
C7 C6 C10 Fe1 -60.2(6) . . . . ?
C7 C6 C10 C9 -2.7(10) . . . . ?
C7 C8 C9 Fe1 60.2(7) . . . . ?
C7 C8 C9 C10 -0.2(11) . . . . ?
C8 C9 C10 Fe1 60.3(7) . . . . ?
C8 C9 C10 C6 1.9(11) . . . . ?
C10 C6 C7 Fe1 60.1(6) . . . . ?
C10 C6 C7 C8 2.6(11) . . . . ?
C11 C12 C13 Fe2 -59.0(7) . . . . ?
C11 C12 C13 C14 1.3(11) . . . . ?
C12 C11 C15 Fe2 59.0(6) . . . . ?
C12 C11 C15 C14 0.6(11) . . . . ?
C12 C13 C14 Fe2 -60.2(7) . . . . ?
C12 C13 C14 C15 -0.8(11) . . . . ?
C13 C14 C15 Fe2 -59.6(7) . . . . ?
C13 C14 C15 C11 0.1(11) . . . . ?
C15 C11 C12 Fe2 -59.0(6) . . . . ?
C15 C11 C12 C13 -1.1(10) . . . . ?
C16 C17 C18 Fe2 59.0(7) . . . . ?
C16 C17 C18 C19 -0.3(11) . . . . ?
C17 C16 C20 Fe2 -59.3(6) . . . . ?
C17 C16 C20 C19 -2.5(10) . . . . ?
C17 C18 C19 Fe2 59.6(6) . . . . ?
C17 C18 C19 C20 -1.2(10) . . . . ?
C18 C19 C20 Fe2 60.7(6) . . . . ?
C18 C19 C20 C16 2.4(11) . . . . ?
C20 C16 C17 Fe2 59.8(6) . . . . ?
C20 C16 C17 C18 1.7(10) . . . . ?
C21 C22 C23 Fe3 -59.6(7) . . . . ?
C21 C22 C23 C24 -0.2(11) . . . . ?
C22 C21 C25 Fe3 58.4(6) . . . . ?
C22 C21 C25 C24 0.4(11) . . . . ?
C22 C23 C24 Fe3 -59.6(7) . . . . ?
C22 C23 C24 C25 0.4(11) . . . . ?
C23 C24 C25 Fe3 -60.3(7) . . . . ?
C23 C24 C25 C21 -0.6(11) . . . . ?
C25 C21 C22 Fe3 -58.6(6) . . . . ?
C25 C21 C22 C23 -0.2(11) . . . . ?
C26 C27 C28 Fe3 59.2(7) . . . . ?
C26 C27 C28 C29 -0.9(11) . . . . ?
C27 C26 C30 Fe3 -58.8(6) . . . . ?
C27 C26 C30 C29 -1.0(10) . . . . ?
C27 C28 C29 Fe3 59.7(6) . . . . ?
C27 C28 C29 C30 0.2(11) . . . . ?
C28 C29 C30 Fe3 59.6(7) . . . . ?
C28 C29 C30 C26 0.5(11) . . . . ?
C30 C26 C27 Fe3 59.2(6) . . . . ?
C30 C26 C27 C28 1.1(10) . . . . ?
C31 O1 C34 C33 28.0(10) . . . . ?
C31 C32 C33 C34 -16.3(11) . . . . ?
C32 C33 C34 O1 -6.3(11) . . . . ?
C34 O1 C31 C32 -38.6(10) . . . . ?
C35 O2 C38 C37 -31.3(11) . . . . ?
C35 C36 C37 C38 14.5(12) . . . . ?
C36 C37 C38 O2 9.6(12) . . . . ?
C38 O2 C35 C36 40.8(10) . . . . ?
Li1 O1 C31 C32 94.0(10) . . . . ?
Li1 O1 C34 C33 -107.6(9) . . . . ?
Li1 C1 C2 Fe1 168.1(11) . . . . ?
Li1 C1 C2 C3 -134.4(10) . . . . ?
Li1 C1 C5 Fe1 -152.9(6) . . . . ?
Li1 C1 C5 C4 149.9(8) . . . . ?
Li1 C11 C12 Fe2 164.8(10) . . . . ?
Li1 C11 C12 C13 -137.4(10) . . . . ?
Li1 C11 C15 Fe2 -151.2(7) . . . . ?
Li1 C11 C15 C14 150.3(8) . . . . ?
Li1 C21 C22 Fe3 162.5(10) . . . . ?
Li1 C21 C22 C23 -139.1(10) . . . . ?
Li1 C21 C25 Fe3 -150.7(6) . . . . ?
Li1 C21 C25 C24 151.3(8) . . . . ?
Li2 O2 C35 C36 -101.2(9) . . . . ?
Li2 O2 C38 C37 108.2(10) . . . . ?
Li2 C6 C7 Fe1 -155.6(7) . . . . ?
Li2 C6 C7 C8 146.9(8) . . . . ?
Li2 C6 C10 Fe1 160.4(9) . . . . ?
Li2 C6 C10 C9 -142.1(9) . . . . ?
Li2 C16 C17 Fe2 -153.8(7) . . . . ?
Li2 C16 C17 C18 148.1(8) . . . . ?
Li2 C16 C20 Fe2 159.7(9) . . . . ?
Li2 C16 C20 C19 -143.4(9) . . . . ?
Li2 C26 C27 Fe3 -153.2(7) . . . . ?
Li2 C26 C27 C28 148.8(8) . . . . ?
Li2 C26 C30 Fe3 159.7(9) . . . . ?
Li2 C26 C30 C29 -142.4(9) . . . . ?
Er1D C1D C2D Fe1D 73.4(5) . . . . ?
Er1D C1D C2D C3D 131.1(7) . . . . ?
Er1D C1D C5D Fe1D -73.6(5) . . . . ?
Er1D C1D C5D C4D -132.1(7) . . . . ?
Er1D C6D C7D Fe1D -71.4(6) . . . . ?
Er1D C6D C7D C8D -129.6(7) . . . . ?
Er1D C6D C10D Fe1D 74.0(5) . . . . ?
Er1D C6D C10D C9D 133.0(8) . . . . ?
Er1D C11D C12D Fe2D 74.5(5) . . . . ?
Er1D C11D C12D C13D 131.8(7) . . . . ?
Er1D C11D C15D Fe2D -73.4(6) . . . . ?
Er1D C11D C15D C14D -130.7(7) . . . . ?
Er1D C16D C17D Fe2D -72.4(6) . . . . ?
Er1D C16D C17D C18D -129.4(8) . . . . ?
Er1D C16D C20D Fe2D 76.7(5) . . . . ?
Er1D C16D C20D C19D 134.5(7) . . . . ?
Er1D C21D C22D Fe3D 75.4(6) . . . . ?
Er1D C21D C22D C23D 135.2(7) . . . . ?
Er1D C21D C25D Fe3D -75.7(5) . . . . ?
Er1D C21D C25D C24D -134.5(7) . . . . ?
Er1D C26D C27D Fe3D -73.8(6) . . . . ?
Er1D C26D C27D C28D -131.6(7) . . . . ?
Er1D C26D C30D Fe3D 77.6(5) . . . . ?
Er1D C26D C30D C29D 135.8(7) . . . . ?
Fe1D C1D C2D C3D 57.7(7) . . . . ?
Fe1D C1D C5D C4D -58.4(7) . . . . ?
Fe1D C2D C3D C4D 60.1(7) . . . . ?
Fe1D C3D C4D C5D 59.1(7) . . . . ?
Fe1D C4D C5D C1D 59.1(7) . . . . ?
Fe1D C6D C7D C8D -58.2(7) . . . . ?
Fe1D C6D C10D C9D 58.9(7) . . . . ?
Fe1D C7D C8D C9D -60.6(7) . . . . ?
Fe1D C8D C9D C10D -59.1(7) . . . . ?
Fe1D C9D C10D C6D -59.9(7) . . . . ?
Fe2D C11D C12D C13D 57.4(7) . . . . ?
Fe2D C11D C15D C14D -57.4(7) . . . . ?
Fe2D C12D C13D C14D 60.9(6) . . . . ?
Fe2D C13D C14D C15D 59.3(6) . . . . ?
Fe2D C14D C15D C11D 58.1(7) . . . . ?
Fe2D C16D C17D C18D -56.9(7) . . . . ?
Fe2D C16D C20D C19D 57.7(7) . . . . ?
Fe2D C17D C18D C19D -60.2(7) . . . . ?
Fe2D C18D C19D C20D -59.9(7) . . . . ?
Fe2D C19D C20D C16D -58.6(7) . . . . ?
Fe3D C21D C22D C23D 59.9(7) . . . . ?
Fe3D C21D C25D C24D -58.7(7) . . . . ?
Fe3D C22D C23D C24D 59.8(7) . . . . ?
Fe3D C23D C24D C25D 59.5(7) . . . . ?
Fe3D C24D C25D C21D 59.8(7) . . . . ?
Fe3D C26D C27D C28D -57.8(7) . . . . ?
Fe3D C26D C30D C29D 58.2(7) . . . . ?
Fe3D C27D C28D C29D -59.8(6) . . . . ?
Fe3D C28D C29D C30D -59.8(6) . . . . ?
Fe3D C29D C30D C26D -58.9(7) . . . . ?
O1D C31D C32D C33D 31.7(11) . . . . ?
O2D C35D C36D C37D -20.6(11) . . . . ?
C1D C2D C3D Fe1D -58.4(7) . . . . ?
C1D C2D C3D C4D 1.8(11) . . . . ?
C2D C1D C5D Fe1D 59.7(6) . . . . ?
C2D C1D C5D C4D 1.2(11) . . . . ?
C2D C3D C4D Fe1D -60.1(7) . . . . ?
C2D C3D C4D C5D -0.9(11) . . . . ?
C3D C4D C5D Fe1D -59.3(7) . . . . ?
C3D C4D C5D C1D -0.2(11) . . . . ?
C5D C1D C2D Fe1D -59.5(6) . . . . ?
C5D C1D C2D C3D -1.8(11) . . . . ?
C6D C7D C8D Fe1D 59.9(7) . . . . ?
C6D C7D C8D C9D -0.7(11) . . . . ?
C7D C6D C10D Fe1D -58.5(6) . . . . ?
C7D C6D C10D C9D 0.4(11) . . . . ?
C7D C8D C9D Fe1D 60.0(7) . . . . ?
C7D C8D C9D C10D 0.9(11) . . . . ?
C8D C9D C10D Fe1D 59.0(7) . . . . ?
C8D C9D C10D C6D -0.9(12) . . . . ?
C10D C6D C7D Fe1D 58.4(6) . . . . ?
C10D C6D C7D C8D 0.2(11) . . . . ?
C11D C12D C13D Fe2D -58.4(7) . . . . ?
C11D C12D C13D C14D 2.5(11) . . . . ?
C12D C11D C15D Fe2D 59.6(6) . . . . ?
C12D C11D C15D C14D 2.2(10) . . . . ?
C12D C13D C14D Fe2D -60.2(6) . . . . ?
C12D C13D C14D C15D -0.9(10) . . . . ?
C13D C14D C15D Fe2D -58.9(7) . . . . ?
C13D C14D C15D C11D -0.9(11) . . . . ?
C15D C11D C12D Fe2D -60.2(6) . . . . ?
C15D C11D C12D C13D -2.8(10) . . . . ?
C16D C17D C18D Fe2D 58.3(7) . . . . ?
C16D C17D C18D C19D -1.8(11) . . . . ?
C17D C16D C20D Fe2D -59.9(6) . . . . ?
C17D C16D C20D C19D -2.1(11) . . . . ?
C17D C18D C19D Fe2D 60.4(7) . . . . ?
C17D C18D C19D C20D 0.4(11) . . . . ?
C18D C19D C20D Fe2D 59.7(7) . . . . ?
C18D C19D C20D C16D 1.1(11) . . . . ?
C20D C16D C17D Fe2D 59.3(6) . . . . ?
C20D C16D C17D C18D 2.4(10) . . . . ?
C21D C22D C23D Fe3D -61.3(7) . . . . ?
C21D C22D C23D C24D -1.5(12) . . . . ?
C22D C21D C25D Fe3D 57.7(6) . . . . ?
C22D C21D C25D C24D -1.0(11) . . . . ?
C22D C23D C24D Fe3D -58.7(7) . . . . ?
C22D C23D C24D C25D 0.8(11) . . . . ?
C23D C24D C25D Fe3D -59.6(7) . . . . ?
C23D C24D C25D C21D 0.1(11) . . . . ?
C25D C21D C22D Fe3D -58.4(6) . . . . ?
C25D C21D C22D C23D 1.5(11) . . . . ?
C26D C27D C28D Fe3D 58.5(7) . . . . ?
C26D C27D C28D C29D -1.3(11) . . . . ?
C27D C26D C30D Fe3D -60.1(6) . . . . ?
C27D C26D C30D C29D -1.9(11) . . . . ?
C27D C28D C29D Fe3D 59.9(6) . . . . ?
C27D C28D C29D C30D 0.0(10) . . . . ?
C28D C29D C30D Fe3D 60.2(6) . . . . ?
C28D C29D C30D C26D 1.2(11) . . . . ?
C30D C26D C27D Fe3D 59.8(6) . . . . ?
C30D C26D C27D C28D 1.9(10) . . . . ?
C31D O1D C34D C33D 31.5(9) . . . . ?
C31D C32D C33D C34D -12.0(11) . . . . ?
C32D C33D C34D O1D -11.4(10) . . . . ?
C34D O1D C31D C32D -39.9(10) . . . . ?
C35D O2D C38D C37D -39.5(11) . . . . ?
C35D C36D C37D C38D -3.1(12) . . . . ?
C36D C37D C38D O2D 25.6(11) . . . . ?
C38D O2D C35D C36D 38.1(11) . . . . ?
Li1D O1D C31D C32D 89.1(10) . . . . ?
Li1D O1D C34D C33D -103.1(9) . . . . ?
Li1D C1D C2D Fe1D 161.9(9) . . . . ?
Li1D C1D C2D C3D -140.4(9) . . . . ?
Li1D C1D C5D Fe1D -152.9(7) . . . . ?
Li1D C1D C5D C4D 148.6(8) . . . . ?
Li1D C11D C12D Fe2D 163.4(10) . . . . ?
Li1D C11D C12D C13D -139.3(10) . . . . ?
Li1D C11D C15D Fe2D -152.7(7) . . . . ?
Li1D C11D C15D C14D 149.9(8) . . . . ?
Li1D C21D C22D Fe3D 164.1(10) . . . . ?
Li1D C21D C22D C23D -136.1(10) . . . . ?
Li1D C21D C25D Fe3D -154.6(7) . . . . ?
Li1D C21D C25D C24D 146.7(8) . . . . ?
Li2D O2D C35D C36D -97.7(10) . . . . ?
Li2D O2D C38D C37D 95.6(10) . . . . ?
Li2D C6D C7D Fe1D -153.2(8) . . . . ?
Li2D C6D C7D C8D 148.5(9) . . . . ?
Li2D C6D C10D Fe1D 157.1(10) . . . . ?
Li2D C6D C10D C9D -143.9(9) . . . . ?
Li2D C16D C17D Fe2D -155.6(7) . . . . ?
Li2D C16D C17D C18D 147.5(8) . . . . ?
Li2D C16D C20D Fe2D 158.7(9) . . . . ?
Li2D C16D C20D C19D -143.6(9) . . . . ?
Li2D C26D C27D Fe3D -154.4(7) . . . . ?
Li2D C26D C27D C28D 147.8(8) . . . . ?
Li2D C26D C30D Fe3D 158.8(8) . . . . ?
Li2D C26D C30D C29D -143.0(9) . . . . ?
O3 C39 C40 C41 6(3) . . . . ?
O3 C39 C40 C41A -24.4(16) . . . . ?
O3 C42 C41A C40 -29(2) . . . . ?
O4 C43 C44 C45 -17.9(11) . . . . ?
C43 O4 C46 C45 27.1(10) . . . . ?
C43 C44 C45 C46 33.1(10) . . . . ?
C44 C45 C46 O4 -37.1(9) . . . . ?
C46 O4 C43 C44 -5.3(11) . . . . ?
O5 C47 C48 C49 27.4(11) . . . . ?
O6 C51 C52 C53 6.1(12) . . . . ?
C39 O3 C42 C41 -17(3) . . . . ?
C39 O3 C42 C41A 13.5(15) . . . . ?
C39 C40 C41 C42 -16(4) . . . . ?
C39 C40 C41A C42 32(2) . . . . ?
C40 C41 C42 O3 20(4) . . . . ?
C42 O3 C39 C40 6.8(12) . . . . ?
C47 O5 C50 C49 -16.2(11) . . . . ?
C47 C48 C49 C50 -37.1(12) . . . . ?
C48 C49 C50 O5 33.1(12) . . . . ?
C50 O5 C47 C48 -7.1(11) . . . . ?
C51 O6 C54 C53 36.0(9) . . . . ?
C51 C52 C53 C54 15.2(12) . . . . ?
C52 C53 C54 O6 -30.9(11) . . . . ?
C54 O6 C51 C52 -26.6(10) . . . . ?
Li3 O3 C39 C40 179.4(10) . . . . ?
Li3 O3 C42 C41 171(3) . . . . ?
Li3 O3 C42 C41A -158.4(14) . . . . ?
Li3 O4 C43 C44 -179.1(8) . . . . ?
Li3 O4 C46 C45 -159.9(9) . . . . ?
Li3 O5 C47 C48 166.5(9) . . . . ?
Li3 O5 C50 C49 171.4(10) . . . . ?
Li3 O6 C51 C52 172.7(8) . . . . ?
Li3 O6 C54 C53 -166.5(9) . . . . ?
O3D C39D C40D C41D 7(3) . . . . ?
C39D O3D C42D C41D -1(3) . . . . ?
C39D C40D C41D C42D -8(3) . . . . ?
C40D C41D C42D O3D 5(3) . . . . ?
C42D O3D C39D C40D -4(3) . . . . ?
O3E C39E C40E C41E -4(3) . . . . ?
C39E O3E C42E C41E -7(3) . . . . ?
C39E O3E Li3D O4D 58(2) . . . . ?
C39E O3E Li3D O5D -62(3) . . . . ?
C39E O3E Li3D O6D 177(2) . . . . ?
C39E C40E C41E C42E 0(3) . . . . ?
C40E C41E C42E O3E 4(3) . . . . ?
C42E O3E C39E C40E 7(3) . . . . ?
C42E O3E Li3D O4D -138(3) . . . . ?
C42E O3E Li3D O5D 102(3) . . . . ?
C42E O3E Li3D O6D -19(3) . . . . ?
O4D C43D C44D C45D 30.7(12) . . . . ?
O5D C47D C48D C49D 34.5(11) . . . . ?
O6D C51D C52D C53D 31.9(13) . . . . ?
C43D O4D C46D C45D -13.5(12) . . . . ?
C43D C44D C45D C46D -38.2(11) . . . . ?
C44D C45D C46D O4D 32.0(11) . . . . ?
C46D O4D C43D C44D -10.7(13) . . . . ?
C47D O5D C50D C49D -3.1(11) . . . . ?
C47D C48D C49D C50D -35.5(11) . . . . ?
C48D C49D C50D O5D 24.5(11) . . . . ?
C50D O5D C47D C48D -20.1(11) . . . . ?
C51D O6D C54D C53D 23.0(11) . . . . ?
C51D C52D C53D C54D -17.2(14) . . . . ?
C52D C53D C54D O6D -2.9(13) . . . . ?
C54D O6D C51D C52D -34.2(11) . . . . ?
Li3D O3D C39D C40D 163.6(17) . . . . ?
Li3D O3D C42D C41D -167.5(16) . . . . ?
Li3D O3E C39E C40E 173.7(19) . . . . ?
Li3D O3E C42E C41E -173(2) . . . . ?
Li3D O4D C43D C44D 172.2(10) . . . . ?
Li3D O4D C46D C45D 163.4(10) . . . . ?
Li3D O5D C47D C48D 141.4(10) . . . . ?
Li3D O5D C50D C49D -165.2(9) . . . . ?
Li3D O6D C51D C52D 170.0(10) . . . . ?
Li3D O6D C54D C53D 178.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_try
_database_code_depnum_ccdc_archive 'CCDC 1986828'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;TAMU
United States of America
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_DIFMN02_try                 
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: As described in the above vrfs, the absorption
correction was made assuming triclinic space group and the
space group latter changed to Ia, considering additional
symmetry elements, resulting with possible high positive
and negative Q peaks around the Lu atoms.
;
_vrf_PLAT129_try                 
;
PROBLEM: Unusual Space Group Specified ..................       I1A1 Check 
RESPONSE: Check with XPREP suggested C2/c as the space group 
and no meaningful solution could be obtained. Several other
space groups were tried with similar result. Finally, the
structure was solved in triclinic P1. A test for additional
symmetry using PLATON suggested, Ia as the spacegroup, with 
Z = 12 and Z'=3. Analysis using Platon, once again, after
completing the structure in Ia, did not give any possible
additional symmetry or twinning.We did not convert the 
space group standard setting.
;
_vrf_PLAT939_try                 
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .     980.04 Check 
RESPONSE: Check with XPREP suggested C2/c as the space group 
and no meaningful solution could be obtained. Several other
space groups were tried with similar result. Finally, the
structure was solved in triclinic P1. A test for additional
symmetry using PLATON suggested, Ia as the spacegroup, with 
Z = 12 and Z'=3. Analysis using Platon, once again, after
completing the structure in Ia, did not give any possible
additional symmetry or twinning. The crystal used was 
reasonably large and the intensities at lower angles 
were significantly stronger and the ones at high angles
were much weaker. No further efforts were made
to fix the high second weight parameter.
;
_vrf_PLAT971_try                 
;
PROBLEM: Check Calcd Resid. Dens.  0.56A   From Lu1             3.71 eA-3  
RESPONSE: As described in the above vrfs, the absorption
correction was made assuming triclinic space group and the
space group latter changed to Ia, considering additional
symmetry elements, resulting with possible high positive
and negative Q peaks around the Lu atoms.
;
_vrf_PLAT972_try                 
;
PROBLEM: Check Calcd Resid. Dens.  0.45A   From Lu3            -6.64 eA-3  
RESPONSE: As described in the above vrfs, the absorption
correction was made assuming triclinic space group and the
space group latter changed to Ia, considering additional
symmetry elements, resulting with possible high positive
and negative Q peaks around the Lu atoms.
;
_vrf_PLAT973_try                 
;
PROBLEM: Check Calcd Positive Resid. Density on       Lu1       5.63 eA-3  
RESPONSE: As described in the above vrfs, the absorption
correction was made assuming triclinic space group and the
space group latter changed to Ia, considering additional
symmetry elements, resulting with possible high positive
and negative Q peaks around the Lu atoms.
;
_vrf_PLAT098_try                 
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -7.48 eA-3  
RESPONSE: As described in the above vrfs, the absorption
correction was made assuming triclinic space group and the
space group latter changed to Ia, considering additional
symmetry elements, resulting with possible high positive
and negative Q peaks around the Lu atoms.
;
_vrf_PLAT411_try                 
;
PROBLEM: Short Inter H...H Contact  H13C     ..H6CA     .       1.91 Ang.  
RESPONSE: Larger thermal ellipsoids on some of the THF
groups indicated possible disorder. However, no efforts
were made to model the latter, resulting in short 
H...H contacts.
;
# end Validation Reply Form







_audit_creation_date             2019-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H40 Fe3 Li2 Lu O2, C16 H32 Li O4, C4 H8 O'
_chemical_formula_sum            'C58 H80 Fe3 Li3 Lu O7'
_chemical_formula_weight         1252.56
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Lu Lu -0.4720 5.8584 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I 1 a 1'
_space_group_name_Hall           'I -2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   20.620(3)
_cell_length_b                   32.856(4)
_cell_length_c                   25.081(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.923(10)
_cell_angle_gamma                90
_cell_volume                     16419(4)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      34.334
_cell_measurement_theta_min      2.479
_shelx_estimated_absorpt_T_max   0.584
_shelx_estimated_absorpt_T_min   0.376
_exptl_absorpt_coefficient_mu    2.618
_exptl_absorpt_correction_T_max  0.3414
_exptl_absorpt_correction_T_min  0.1287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1166 before and 0.0721 after correction. The Ratio of minimum to maximum transmission is 0.3770. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7704
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.386
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            330620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.356
_diffrn_reflns_theta_min         2.041
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                57224
_reflns_number_total             68250
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.611
_refine_diff_density_min         -7.484
_refine_diff_density_rms         0.341
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.045(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1945
_refine_ls_number_reflns         68250
_refine_ls_number_restraints     1196
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1646P)²+123.1941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2475
_refine_special_details          ?
_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
O1C \\sim O2C \\sim O3C \\sim O4C \\sim C1C \\sim C2C \\sim C2KA \\sim C3C
\\sim C4C \\sim C5C \\sim C6C \\sim C7C \\sim C8C \\sim C9C \\sim C10C \\sim
C11C \\sim C12C \\sim C13C \\sim C14C \\sim C15C \\sim Li1C \\sim O1S \\sim C2S
\\sim C3S \\sim C4S \\sim C5S \\sim O5C \\sim O6C \\sim O7C \\sim O8C \\sim
C16C \\sim C17C \\sim C18C \\sim C19C \\sim C20C \\sim C21C \\sim C22C \\sim
C23C \\sim C24C \\sim C25C \\sim C26C \\sim C27C \\sim C28C \\sim C29C \\sim
C30C \\sim C31C \\sim Li2C \\sim O6S \\sim C7S \\sim C8S \\sim C9S \\sim C10S
\\sim O9C \\sim O10C \\sim O11C \\sim O12C \\sim C32C \\sim C33C \\sim C34C
\\sim C35C \\sim C36C \\sim C37C \\sim C38C \\sim C39C \\sim C40C \\sim C41C
\\sim C42C \\sim C43C \\sim C44C \\sim C45C \\sim C46C \\sim C47C \\sim Li3C
\\sim O11S \\sim C12S \\sim C13S \\sim C14S \\sim C15S: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
O5 \\sim C107 \\sim C108 \\sim C109 \\sim C110: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O1C, O2C, O3C, O4C, C1C, C2C, C2KA, C3C, C4C, C5C, C6C, C7C, C8C, C9C, C10C,
 C11C, C12C, C13C, C14C, C15C, Li1C, O1S, C2S, C3S, C4S, C5S, O5C, O6C, O7C,
 O8C, C16C, C17C, C18C, C19C, C20C, C21C, C22C, C23C, C24C, C25C, C26C, C27C,
 C28C, C29C, C30C, C31C, Li2C, O6S, C7S, C8S, C9S, C10S, O9C, O10C, O11C, O12C,
 C32C, C33C, C34C, C35C, C36C, C37C, C38C, C39C, C40C, C41C, C42C, C43C, C44C,
 C45C, C46C, C47C, Li3C, O11S, C12S, C13S, C14S, C15S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C109, C108, C107, C110, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.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), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B),
  C75(H75A,H75B), C76(H76A,H76B), C107(H10A,H10B), C108(H10C,H10D), C109(H10E,
 H10F), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F), C113(H11G,H11H),
 C114(H11I,H11J), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C2KA(H2KA,H2KB), C3C(H3CA,
 H3CB), C4C(H4CA,H4CB), C5C(H5CA,H5CB), C6C(H6CA,H6CB), C7C(H7CA,H7CB),
 C8C(H8CA,H8CB), C9C(H9CA,H9CB), C10C(H10G,H10H), C11C(H11K,H11L), C12C(H12A,
 H12B), C13C(H13A,H13B), C14C(H14A,H14B), C15C(H15A,H15B), C2S(H2SA,H2SB),
 C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C16C(H16A,H16B), C17C(H17A,
 H17B), C18C(H18A,H18B), C19C(H19A,H19B), C20C(H20A,H20B), C21C(H21A,H21B),
 C22C(H22A,H22B), C23C(H23A,H23B), C24C(H24A,H24B), C25C(H25A,H25B), C26C(H26A,
 H26B), C27C(H27A,H27B), C28C(H28A,H28B), C29C(H29A,H29B), C30C(H30A,H30B),
 C31C(H31C,H31D), C7S(H7SA,H7SB), C8S(H8SA,H8SB), C9S(H9SA,H9SB), C10S(H10I,
 H10J), C32C(H32C,H32D), C33C(H33C,H33D), C34C(H34C,H34D), C35C(H35C,H35D),
 C36C(H36C,H36D), C37C(H37C,H37D), C38C(H38C,H38D), C39C(H39A,H39B), C40C(H40A,
 H40B), C41C(H41A,H41B), C42C(H42A,H42B), C43C(H43A,H43B), C44C(H44A,H44B),
 C45C(H45A,H45B), C46C(H46A,H46B), C47C(H47A,H47B), C12S(H12C,H12D), C13S(H13C,
 H13D), C14S(H14C,H14D), C15S(H15C,H15D)
4.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C2(H2), C3(H3), C4(H4), C4JA(H4JA), C7(H7), C8(H8), C9(H9),
 C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20),
  C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
 C30(H30), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47),
  C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56),
 C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66),
  C67(H67), C68(H68), C78(H78), C79(H79), C80(H80), C81(H81), C83(H83),
 C84(H84), C85(H85), C86(H86), C88(H88), C89(H89), C90(H90), C91(H91), C93(H93),
  C94(H94), C95(H95), C96(H96), C98(H98), C99(H99), C100(H100), C101(H101),
 C103(H103), C104(H104), C105(H105), C106(H106)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Lu1 Lu 0.35444(2) 0.44988(2) 0.47560(2) 0.01472(9) Uani 1 1 d . . . . .
Fe1 Fe 0.31983(6) 0.35718(4) 0.44039(5) 0.0178(2) Uani 1 1 d . . . . .
Fe2 Fe 0.32147(6) 0.51931(4) 0.38537(5) 0.0168(2) Uani 1 1 d . . . . .
Fe3 Fe 0.42116(6) 0.47400(5) 0.60238(5) 0.0233(2) Uani 1 1 d . . . . .
O1 O 0.5595(3) 0.4231(2) 0.4465(3) 0.0261(13) Uani 1 1 d . . . . .
O2 O 0.1497(4) 0.4529(2) 0.5134(3) 0.0296(14) Uani 1 1 d . . . . .
C0AA C 0.2657(5) 0.5678(3) 0.3988(4) 0.0260(17) Uani 1 1 d . . . . .
H0AA H 0.274106 0.595578 0.392547 0.031 Uiso 1 1 calc R . . . .
C1 C 0.4121(4) 0.3867(2) 0.4571(4) 0.0210(16) Uani 1 1 d . . . . .
C2 C 0.4133(4) 0.3521(3) 0.4932(4) 0.0252(17) Uani 1 1 d . . . . .
H2 H 0.424643 0.353713 0.532312 0.030 Uiso 1 1 calc R . . . .
C3 C 0.3953(4) 0.3154(3) 0.4625(5) 0.0268(18) Uani 1 1 d . . . . .
H3 H 0.391430 0.289091 0.477160 0.032 Uiso 1 1 calc R . . . .
C4 C 0.3844(5) 0.3257(3) 0.4064(5) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.372393 0.307402 0.376116 0.034 Uiso 1 1 calc R . . . .
C4JA C 0.3947(5) 0.3685(3) 0.4032(4) 0.0241(16) Uani 1 1 d . . . . .
H4JA H 0.390563 0.383051 0.369732 0.029 Uiso 1 1 calc R . . . .
C7 C 0.2537(4) 0.3687(3) 0.4862(4) 0.0228(15) Uani 1 1 d . . . . .
H7 H 0.263561 0.369810 0.525295 0.027 Uiso 1 1 calc R . . . .
C8 C 0.2347(4) 0.3324(3) 0.4544(5) 0.0275(18) Uani 1 1 d . . . . .
H8 H 0.230317 0.305888 0.468228 0.033 Uiso 1 1 calc R . . . .
C8JA C 0.2560(4) 0.4034(3) 0.4514(4) 0.0198(14) Uani 1 1 d . . . . .
C9 C 0.2236(5) 0.3438(3) 0.3982(5) 0.0264(17) Uani 1 1 d . . . . .
H9 H 0.210435 0.326019 0.367354 0.032 Uiso 1 1 calc R . . . .
C10 C 0.2358(5) 0.3869(3) 0.3959(4) 0.0214(16) Uani 1 1 d . . . . .
H10 H 0.231344 0.402182 0.362976 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4022(4) 0.4793(3) 0.4021(4) 0.0198(14) Uani 1 1 d . . . . .
C12 C 0.3613(5) 0.4755(3) 0.3465(4) 0.0213(15) Uani 1 1 d . . . . .
H12 H 0.340089 0.450888 0.331332 0.026 Uiso 1 1 calc R . . . .
C13 C 0.3563(5) 0.5125(3) 0.3167(4) 0.0282(19) Uani 1 1 d . . . . .
H13 H 0.331625 0.516952 0.279612 0.034 Uiso 1 1 calc R . . . .
C14 C 0.3952(5) 0.5416(3) 0.3530(5) 0.0292(19) Uani 1 1 d . . . . .
H14 H 0.401337 0.569385 0.344830 0.035 Uiso 1 1 calc R . . . .
C15 C 0.4237(5) 0.5213(3) 0.4046(4) 0.0259(17) Uani 1 1 d . . . . .
H15 H 0.452753 0.533757 0.435964 0.031 Uiso 1 1 calc R . . . .
C16 C 0.2686(4) 0.5037(2) 0.4432(4) 0.0177(13) Uani 1 1 d . . . . .
C17 C 0.2270(4) 0.5020(3) 0.3873(4) 0.0190(14) Uani 1 1 d . . . . .
H17 H 0.203710 0.478387 0.370699 0.023 Uiso 1 1 calc R . . . .
C18 C 0.2253(5) 0.5404(3) 0.3599(4) 0.0242(16) Uani 1 1 d . . . . .
H18 H 0.201724 0.546512 0.322964 0.029 Uiso 1 1 calc R . . . .
C20 C 0.2912(5) 0.5458(3) 0.4489(4) 0.0213(15) Uani 1 1 d . . . . .
H20 H 0.319353 0.557072 0.481597 0.026 Uiso 1 1 calc R . . . .
C21 C 0.4660(4) 0.4688(3) 0.5368(4) 0.0224(15) Uani 1 1 d . . . . .
C22 C 0.4690(5) 0.5103(3) 0.5577(4) 0.029(2) Uani 1 1 d . . . . .
H22 H 0.450851 0.533356 0.536074 0.035 Uiso 1 1 calc R . . . .
C23 C 0.5031(5) 0.5117(4) 0.6153(4) 0.039(3) Uani 1 1 d . . . . .
H23 H 0.511046 0.535206 0.638127 0.047 Uiso 1 1 calc R . . . .
C24 C 0.5228(5) 0.4706(5) 0.6318(4) 0.043(3) Uani 1 1 d . . . . .
H24 H 0.546388 0.462099 0.667711 0.052 Uiso 1 1 calc R . . . .
C25 C 0.5007(5) 0.4450(4) 0.5847(5) 0.034(2) Uani 1 1 d . . . . .
H25 H 0.507563 0.416454 0.584609 0.041 Uiso 1 1 calc R . . . .
C26 C 0.3227(4) 0.4577(3) 0.5648(4) 0.0222(15) Uani 1 1 d . . . . .
C27 C 0.3271(4) 0.4967(3) 0.5918(4) 0.0280(18) Uani 1 1 d . . . . .
H27 H 0.310701 0.521523 0.573861 0.034 Uiso 1 1 calc R . . . .
C28 C 0.3597(5) 0.4929(4) 0.6497(4) 0.038(3) Uani 1 1 d . . . . .
H28 H 0.368234 0.514300 0.676088 0.045 Uiso 1 1 calc R . . . .
C29 C 0.3765(6) 0.4514(4) 0.6599(4) 0.039(3) Uani 1 1 d . . . . .
H29 H 0.399156 0.439692 0.694332 0.047 Uiso 1 1 calc R . . . .
C30 C 0.3531(5) 0.4302(3) 0.6086(4) 0.0284(18) Uani 1 1 d . . . . .
H30 H 0.357109 0.401676 0.604163 0.034 Uiso 1 1 calc R . . . .
C31 C 0.5834(6) 0.3828(4) 0.4652(6) 0.039(3) Uani 1 1 d . . . . .
H31A H 0.608357 0.370585 0.440361 0.047 Uiso 1 1 calc R . . . .
H31B H 0.545498 0.364742 0.466728 0.047 Uiso 1 1 calc R . . . .
C32 C 0.6292(7) 0.3896(4) 0.5224(6) 0.039(3) Uani 1 1 d . . . . .
H32A H 0.667277 0.370288 0.530034 0.047 Uiso 1 1 calc R . . . .
H32B H 0.604304 0.386418 0.551050 0.047 Uiso 1 1 calc R . . . .
C33 C 0.6536(7) 0.4332(5) 0.5207(5) 0.044(3) Uani 1 1 d . . . . .
H33A H 0.642586 0.449783 0.550174 0.052 Uiso 1 1 calc R . . . .
H33B H 0.702765 0.433939 0.525416 0.052 Uiso 1 1 calc R . . . .
C34 C 0.6168(6) 0.4490(4) 0.4642(5) 0.034(2) Uani 1 1 d . . . . .
H34A H 0.602804 0.477622 0.466454 0.041 Uiso 1 1 calc R . . . .
H34B H 0.645707 0.447363 0.438285 0.041 Uiso 1 1 calc R . . . .
C35 C 0.0993(5) 0.4281(4) 0.4765(5) 0.038(2) Uani 1 1 d . . . . .
H35A H 0.120289 0.410912 0.453081 0.046 Uiso 1 1 calc R . . . .
H35B H 0.064867 0.445498 0.452228 0.046 Uiso 1 1 calc R . . . .
C36 C 0.0678(6) 0.4017(4) 0.5125(5) 0.038(2) Uani 1 1 d . . . . .
H36A H 0.058351 0.373979 0.496860 0.046 Uiso 1 1 calc R . . . .
H36B H 0.025594 0.413844 0.516966 0.046 Uiso 1 1 calc R . . . .
C37 C 0.1218(6) 0.4007(4) 0.5676(5) 0.041(2) Uani 1 1 d . . . . .
H37A H 0.101901 0.395466 0.598900 0.049 Uiso 1 1 calc R . . . .
H37B H 0.156379 0.379885 0.567357 0.049 Uiso 1 1 calc R . . . .
C38 C 0.1503(6) 0.4432(4) 0.5700(4) 0.034(2) Uani 1 1 d . . . . .
H38A H 0.122285 0.462704 0.584376 0.041 Uiso 1 1 calc R . . . .
H38B H 0.196633 0.444045 0.594083 0.041 Uiso 1 1 calc R . . . .
Li1 Li 0.4754(8) 0.4405(6) 0.4577(7) 0.020(3) Uani 1 1 d . . . . .
Li2 Li 0.2334(8) 0.4591(5) 0.4941(7) 0.020(3) Uani 1 1 d . . . . .
Lu2 Lu 0.34932(2) 0.78171(2) 0.47289(2) 0.01415(7) Uani 1 1 d . . . . .
Fe4 Fe 0.41255(7) 0.80503(5) 0.59986(5) 0.0245(3) Uani 1 1 d . . . . .
Fe5 Fe 0.31969(6) 0.68862(4) 0.43700(5) 0.0170(2) Uani 1 1 d . . . . .
Fe6 Fe 0.31361(6) 0.85167(3) 0.38252(5) 0.01480(19) Uani 1 1 d . . . . .
O3 O 0.5594(4) 0.7588(3) 0.4509(4) 0.0349(17) Uani 1 1 d . . . . .
O4 O 0.1319(4) 0.7867(2) 0.4837(3) 0.0329(15) Uani 1 1 d . . . . .
C39 C 0.4586(4) 0.8027(3) 0.5346(4) 0.0245(16) Uani 1 1 d . . . . .
C40 C 0.4560(5) 0.8439(3) 0.5557(4) 0.0290(19) Uani 1 1 d . . . . .
H40 H 0.434865 0.866031 0.533651 0.035 Uiso 1 1 calc R . . . .
C41 C 0.4884(5) 0.8472(4) 0.6126(4) 0.036(2) Uani 1 1 d . . . . .
H41 H 0.492175 0.870936 0.634722 0.043 Uiso 1 1 calc R . . . .
C42 C 0.5143(5) 0.8079(5) 0.6299(5) 0.044(3) Uani 1 1 d . . . . .
H42 H 0.539367 0.800667 0.666042 0.053 Uiso 1 1 calc R . . . .
C43 C 0.4960(5) 0.7811(4) 0.5833(4) 0.036(2) Uani 1 1 d . . . . .
H43 H 0.506854 0.752934 0.584186 0.043 Uiso 1 1 calc R . . . .
C44 C 0.3151(4) 0.7868(3) 0.5614(4) 0.0221(15) Uani 1 1 d . . . . .
C45 C 0.3167(5) 0.8243(4) 0.5911(5) 0.035(2) Uani 1 1 d . . . . .
H45 H 0.298452 0.849392 0.575218 0.042 Uiso 1 1 calc R . . . .
C46 C 0.3501(6) 0.8183(5) 0.6488(5) 0.043(3) Uani 1 1 d . . . . .
H46 H 0.356855 0.838502 0.676795 0.051 Uiso 1 1 calc R . . . .
C47 C 0.3709(7) 0.7774(5) 0.6561(5) 0.043(3) Uani 1 1 d . . . . .
H47 H 0.395312 0.764980 0.689493 0.052 Uiso 1 1 calc R . . . .
C48 C 0.3483(5) 0.7582(4) 0.6037(4) 0.032(2) Uani 1 1 d . . . . .
H48 H 0.354148 0.730108 0.597225 0.038 Uiso 1 1 calc R . . . .
C49 C 0.4103(4) 0.7203(2) 0.4534(4) 0.0211(16) Uani 1 1 d . . . . .
C50 C 0.4139(4) 0.6855(3) 0.4890(4) 0.0251(17) Uani 1 1 d . . . . .
H50 H 0.425342 0.686994 0.528108 0.030 Uiso 1 1 calc R . . . .
C51 C 0.3983(5) 0.6484(3) 0.4585(5) 0.030(2) Uani 1 1 d . . . . .
H51 H 0.396924 0.621904 0.473210 0.036 Uiso 1 1 calc R . . . .
C52 C 0.3853(5) 0.6591(3) 0.4018(5) 0.030(2) Uani 1 1 d . . . . .
H52 H 0.373481 0.640955 0.371360 0.036 Uiso 1 1 calc R . . . .
C53 C 0.3932(5) 0.7020(3) 0.3989(5) 0.0252(17) Uani 1 1 d . . . . .
H53 H 0.388059 0.716775 0.365482 0.030 Uiso 1 1 calc R . . . .
C54 C 0.2541(4) 0.7334(2) 0.4489(4) 0.0186(13) Uani 1 1 d . . . . .
C55 C 0.2533(4) 0.6984(3) 0.4834(4) 0.0210(14) Uani 1 1 d . . . . .
H55 H 0.262888 0.699333 0.522524 0.025 Uiso 1 1 calc R . . . .
C56 C 0.2362(4) 0.6620(3) 0.4515(4) 0.0234(15) Uani 1 1 d . . . . .
H56 H 0.233498 0.635260 0.465199 0.028 Uiso 1 1 calc R . . . .
C57 C 0.2242(4) 0.6738(3) 0.3951(4) 0.0234(15) Uani 1 1 d . . . . .
H57 H 0.211639 0.656210 0.364048 0.028 Uiso 1 1 calc R . . . .
C58 C 0.2343(5) 0.7166(3) 0.3937(4) 0.0215(16) Uani 1 1 d . . . . .
H58 H 0.228777 0.732156 0.360855 0.026 Uiso 1 1 calc R . . . .
C59 C 0.3962(4) 0.8127(2) 0.3999(3) 0.0161(12) Uani 1 1 d . . . . .
C60 C 0.4157(4) 0.8554(3) 0.4033(4) 0.0201(14) Uani 1 1 d . . . . .
H60 H 0.443043 0.868011 0.435325 0.024 Uiso 1 1 calc R . . . .
C61 C 0.3880(5) 0.8760(3) 0.3517(4) 0.0220(15) Uani 1 1 d . . . . .
H61 H 0.393540 0.903880 0.343827 0.026 Uiso 1 1 calc R . . . .
C62 C 0.3505(5) 0.8463(3) 0.3148(4) 0.0215(15) Uani 1 1 d . . . . .
H62 H 0.326024 0.850924 0.277700 0.026 Uiso 1 1 calc R . . . .
C63 C 0.3564(4) 0.8086(3) 0.3436(4) 0.0201(14) Uani 1 1 d . . . . .
H63 H 0.336584 0.783858 0.327816 0.024 Uiso 1 1 calc R . . . .
C64 C 0.2616(4) 0.8343(2) 0.4401(3) 0.0161(12) Uani 1 1 d . . . . .
C65 C 0.2807(4) 0.8766(3) 0.4453(4) 0.0182(13) Uani 1 1 d . . . . .
H65 H 0.307846 0.888546 0.478015 0.022 Uiso 1 1 calc R . . . .
C66 C 0.2536(4) 0.8984(3) 0.3948(4) 0.0218(15) Uani 1 1 d . . . . .
H66 H 0.259800 0.926467 0.388451 0.026 Uiso 1 1 calc R . . . .
C67 C 0.2157(4) 0.8702(3) 0.3563(4) 0.0223(15) Uani 1 1 d . . . . .
H67 H 0.191788 0.875762 0.319324 0.027 Uiso 1 1 calc R . . . .
C68 C 0.2203(4) 0.8317(3) 0.3840(4) 0.0177(13) Uani 1 1 d . . . . .
H68 H 0.198955 0.807485 0.367619 0.021 Uiso 1 1 calc R . . . .
C69 C 0.6143(8) 0.7840(6) 0.4721(8) 0.057(4) Uani 1 1 d . . . . .
H69A H 0.599452 0.811891 0.478180 0.068 Uiso 1 1 calc R . . . .
H69B H 0.643868 0.785393 0.446660 0.068 Uiso 1 1 calc R . . . .
C70 C 0.6505(10) 0.7644(9) 0.5264(8) 0.076(6) Uani 1 1 d . . . . .
H70A H 0.699654 0.764854 0.530837 0.091 Uiso 1 1 calc R . . . .
H70B H 0.640621 0.779282 0.557690 0.091 Uiso 1 1 calc R . . . .
C71 C 0.6265(11) 0.7218(8) 0.5253(10) 0.084(8) Uani 1 1 d . . . . .
H71A H 0.600334 0.717396 0.552868 0.100 Uiso 1 1 calc R . . . .
H71B H 0.664272 0.702232 0.532236 0.100 Uiso 1 1 calc R . . . .
C72 C 0.5819(8) 0.7179(4) 0.4662(9) 0.062(5) Uani 1 1 d . . . . .
H72A H 0.607847 0.707110 0.441145 0.074 Uiso 1 1 calc R . . . .
H72B H 0.543350 0.699682 0.464971 0.074 Uiso 1 1 calc R . . . .
C73 C 0.1025(7) 0.7714(4) 0.5252(5) 0.045(3) Uani 1 1 d . . . . .
H73A H 0.067641 0.790497 0.530881 0.054 Uiso 1 1 calc R . . . .
H73B H 0.137086 0.768448 0.560568 0.054 Uiso 1 1 calc R . . . .
C74 C 0.0719(10) 0.7312(5) 0.5064(6) 0.063(5) Uani 1 1 d . . . . .
H74A H 0.026280 0.729114 0.512137 0.076 Uiso 1 1 calc R . . . .
H74B H 0.099816 0.708785 0.526675 0.076 Uiso 1 1 calc R . . . .
C75 C 0.0692(6) 0.7294(4) 0.4449(5) 0.043(3) Uani 1 1 d . . . . .
H75A H 0.100369 0.708449 0.437528 0.052 Uiso 1 1 calc R . . . .
H75B H 0.023211 0.723104 0.422612 0.052 Uiso 1 1 calc R . . . .
C76 C 0.0904(5) 0.7714(4) 0.4319(4) 0.035(2) Uani 1 1 d . . . . .
H76A H 0.116204 0.770075 0.403646 0.042 Uiso 1 1 calc R . . . .
H76B H 0.050744 0.789066 0.418038 0.042 Uiso 1 1 calc R . . . .
Li3 Li 0.4714(8) 0.7751(6) 0.4564(7) 0.019(3) Uani 1 1 d . . . . .
Li4 Li 0.2268(9) 0.7888(6) 0.4896(8) 0.023(3) Uani 1 1 d . . . . .
Lu3 Lu 0.84471(2) 0.61230(2) 0.97108(2) 0.01520(9) Uani 1 1 d . . . . .
Fe7 Fe 0.80716(6) 0.52169(4) 0.92704(6) 0.0183(2) Uani 1 1 d . . . . .
Fe8 Fe 0.81717(6) 0.68711(4) 0.88772(5) 0.0162(2) Uani 1 1 d . . . . .
Fe9 Fe 0.90725(7) 0.62795(5) 1.10217(5) 0.0235(2) Uani 1 1 d . . . . .
O5 O 1.0563(4) 0.5859(3) 0.9544(4) 0.0328(15) Uani 1 1 d . U . . .
O6 O 0.6392(4) 0.6167(3) 1.0094(4) 0.0364(18) Uani 1 1 d . . . . .
C77 C 0.8999(4) 0.5508(2) 0.9452(4) 0.0203(15) Uani 1 1 d . . . . .
C78 C 0.9010(5) 0.5144(3) 0.9784(4) 0.0269(17) Uani 1 1 d . . . . .
H78 H 0.912802 0.514076 1.017630 0.032 Uiso 1 1 calc R . . . .
C79 C 0.8821(5) 0.4791(3) 0.9443(5) 0.031(2) Uani 1 1 d . . . . .
H79 H 0.878549 0.452066 0.956605 0.037 Uiso 1 1 calc R . . . .
C80 C 0.8697(5) 0.4923(3) 0.8888(5) 0.031(2) Uani 1 1 d . . . . .
H80 H 0.856296 0.475538 0.856939 0.037 Uiso 1 1 calc R . . . .
C81 C 0.8809(5) 0.5349(3) 0.8891(4) 0.0256(17) Uani 1 1 d . . . . .
H81 H 0.876496 0.551010 0.856918 0.031 Uiso 1 1 calc R . . . .
C82 C 0.7443(4) 0.5671(3) 0.9420(4) 0.0209(15) Uani 1 1 d . . . . .
C83 C 0.7413(5) 0.5309(3) 0.9743(4) 0.0250(16) Uani 1 1 d . . . . .
H83 H 0.751016 0.530393 1.013394 0.030 Uiso 1 1 calc R . . . .
C84 C 0.7217(5) 0.4962(3) 0.9396(5) 0.030(2) Uani 1 1 d . . . . .
H84 H 0.717052 0.469115 0.951363 0.036 Uiso 1 1 calc R . . . .
C85 C 0.7104(5) 0.5098(3) 0.8840(5) 0.0293(19) Uani 1 1 d . . . . .
H85 H 0.696900 0.493514 0.851771 0.035 Uiso 1 1 calc R . . . .
C86 C 0.7233(5) 0.5526(3) 0.8856(4) 0.0228(17) Uani 1 1 d . . . . .
H86 H 0.718576 0.569375 0.853985 0.027 Uiso 1 1 calc R . . . .
C87 C 0.8977(4) 0.6467(3) 0.9039(4) 0.0195(14) Uani 1 1 d . . . . .
C88 C 0.8601(5) 0.6459(3) 0.8471(4) 0.0239(16) Uani 1 1 d . . . . .
H88 H 0.839070 0.622321 0.828375 0.029 Uiso 1 1 calc R . . . .
C89 C 0.8586(5) 0.6853(3) 0.8223(4) 0.0275(18) Uani 1 1 d . . . . .
H89 H 0.837111 0.692201 0.785191 0.033 Uiso 1 1 calc R . . . .
C90 C 0.8952(5) 0.7121(3) 0.8636(4) 0.0265(17) Uani 1 1 d . . . . .
H90 H 0.902085 0.740396 0.859433 0.032 Uiso 1 1 calc R . . . .
C91 C 0.9197(4) 0.6887(3) 0.9126(4) 0.0229(15) Uani 1 1 d . . . . .
H91 H 0.946737 0.699168 0.946294 0.028 Uiso 1 1 calc R . . . .
C92 C 0.7606(4) 0.6679(3) 0.9409(3) 0.0179(13) Uani 1 1 d . . . . .
C93 C 0.7213(4) 0.6687(3) 0.8849(4) 0.0212(15) Uani 1 1 d . . . . .
H93 H 0.698272 0.645765 0.865926 0.025 Uiso 1 1 calc R . . . .
C94 C 0.7209(5) 0.7081(3) 0.8611(4) 0.0268(17) Uani 1 1 d . . . . .
H94 H 0.698888 0.715659 0.824278 0.032 Uiso 1 1 calc R . . . .
C95 C 0.7597(5) 0.7341(3) 0.9027(4) 0.0249(16) Uani 1 1 d . . . . .
H95 H 0.768302 0.762248 0.899058 0.030 Uiso 1 1 calc R . . . .
C96 C 0.7831(4) 0.7098(3) 0.9506(4) 0.0197(14) Uani 1 1 d . . . . .
H96 H 0.810103 0.719652 0.984688 0.024 Uiso 1 1 calc R . . . .
C97 C 0.9551(4) 0.6244(3) 1.0388(4) 0.0255(17) Uani 1 1 d . . . . .
C98 C 0.9650(5) 0.6636(3) 1.0666(4) 0.0302(19) Uani 1 1 d . . . . .
H98 H 0.952688 0.689027 1.048726 0.036 Uiso 1 1 calc R . . . .
C99 C 0.9957(5) 0.6590(4) 1.1240(4) 0.036(2) Uani 1 1 d . . . . .
H99 H 1.006392 0.680249 1.150532 0.044 Uiso 1 1 calc R . . . .
C100 C 1.0072(5) 0.6165(4) 1.1345(4) 0.037(2) Uani 1 1 d . . . . .
H100 H 1.027331 0.604286 1.169139 0.044 Uiso 1 1 calc R . . . .
C101 C 0.9830(5) 0.5960(3) 1.0832(4) 0.0300(18) Uani 1 1 d . . . . .
H101 H 0.984885 0.567339 1.078640 0.036 Uiso 1 1 calc R . . . .
C102 C 0.8093(4) 0.6163(3) 1.0584(4) 0.0203(15) Uani 1 1 d . . . . .
C103 C 0.8160(5) 0.6554(3) 1.0872(4) 0.0264(18) Uani 1 1 d . . . . .
H103 H 0.804631 0.681028 1.069693 0.032 Uiso 1 1 calc R . . . .
C104 C 0.8418(5) 0.6499(4) 1.1453(4) 0.033(2) Uani 1 1 d . . . . .
H104 H 0.850400 0.670768 1.172438 0.040 Uiso 1 1 calc R . . . .
C105 C 0.8524(6) 0.6076(4) 1.1549(4) 0.035(2) Uani 1 1 d . . . . .
H105 H 0.869980 0.594827 1.189617 0.042 Uiso 1 1 calc R . . . .
C106 C 0.8318(5) 0.5879(3) 1.1026(4) 0.0276(17) Uani 1 1 d . . . . .
H106 H 0.832775 0.559249 1.097632 0.033 Uiso 1 1 calc R . . . .
C107 C 1.0798(7) 0.5473(4) 0.9819(7) 0.047(3) Uani 1 1 d . U . . .
H10A H 1.098467 0.529599 0.957494 0.056 Uiso 1 1 calc R . . . .
H10B H 1.042439 0.532700 0.991661 0.056 Uiso 1 1 calc R . . . .
C108 C 1.1330(9) 0.5583(7) 1.0327(8) 0.059(3) Uani 1 1 d . U . . .
H10C H 1.173573 0.541356 1.036071 0.071 Uiso 1 1 calc R . . . .
H10D H 1.116517 0.554450 1.066130 0.071 Uiso 1 1 calc R . . . .
C109 C 1.1479(11) 0.6023(8) 1.0251(9) 0.072(4) Uani 1 1 d . U . . .
H10E H 1.132039 0.619564 1.051574 0.087 Uiso 1 1 calc R . . . .
H10F H 1.196696 0.606613 1.030752 0.087 Uiso 1 1 calc R . . . .
C110 C 1.1110(8) 0.6125(5) 0.9671(8) 0.051(3) Uani 1 1 d . U . . .
H11A H 1.095603 0.641192 0.964351 0.061 Uiso 1 1 calc R . . . .
H11B H 1.140058 0.608394 0.941700 0.061 Uiso 1 1 calc R . . . .
C111 C 0.5881(6) 0.5901(5) 0.9768(5) 0.049(3) Uani 1 1 d . . . . .
H11C H 0.609086 0.569450 0.957773 0.059 Uiso 1 1 calc R . . . .
H11D H 0.555804 0.606064 0.948544 0.059 Uiso 1 1 calc R . . . .
C112 C 0.5532(8) 0.5699(5) 1.0136(7) 0.049(3) Uani 1 1 d . . . . .
H11E H 0.538914 0.542058 1.000726 0.058 Uiso 1 1 calc R . . . .
H11F H 0.513508 0.585740 1.016840 0.058 Uiso 1 1 calc R . . . .
C113 C 0.6054(8) 0.5692(7) 1.0661(8) 0.079(6) Uani 1 1 d . . . . .
H11G H 0.637395 0.546597 1.066959 0.095 Uiso 1 1 calc R . . . .
H11H H 0.585425 0.566442 1.097855 0.095 Uiso 1 1 calc R . . . .
C114 C 0.6392(7) 0.6099(6) 1.0667(6) 0.059(4) Uani 1 1 d . . . . .
H11I H 0.613911 0.631500 1.080066 0.071 Uiso 1 1 calc R . . . .
H11J H 0.685639 0.609116 1.090636 0.071 Uiso 1 1 calc R . . . .
Li5 Li 0.9671(8) 0.6036(7) 0.9561(7) 0.024(3) Uani 1 1 d . . . . .
Li6 Li 0.7208(9) 0.6212(5) 0.9870(8) 0.020(3) Uani 1 1 d . . . . .
O1C O 0.4439(5) 0.5523(3) 0.1682(3) 0.0386(17) Uani 1 1 d . U . . .
O2C O 0.6032(6) 0.5405(3) 0.2068(4) 0.053(2) Uani 1 1 d . U . . .
O3C O 0.5079(4) 0.4963(2) 0.2651(3) 0.0342(14) Uani 1 1 d . U . . .
O4C O 0.5295(6) 0.5919(3) 0.2772(3) 0.0415(19) Uani 1 1 d . U . . .
C1C C 0.3799(7) 0.5620(5) 0.1799(5) 0.046(2) Uani 1 1 d . U . . .
H1CA H 0.374609 0.591835 0.182822 0.055 Uiso 1 1 calc R . . . .
H1CB H 0.376620 0.549136 0.214740 0.055 Uiso 1 1 calc R . . . .
C2C C 0.3273(8) 0.5450(5) 0.1313(6) 0.054(3) Uani 1 1 d . U . . .
H2CA H 0.284635 0.560402 0.124640 0.065 Uiso 1 1 calc R . . . .
H2CB H 0.318543 0.515859 0.136443 0.065 Uiso 1 1 calc R . . . .
C2KA C 0.6569(10) 0.5678(7) 0.2232(8) 0.076(4) Uani 1 1 d . U . . .
H2KA H 0.659920 0.578497 0.260639 0.091 Uiso 1 1 calc R . . . .
H2KB H 0.651781 0.590963 0.197122 0.091 Uiso 1 1 calc R . . . .
C3C C 0.3617(7) 0.5514(4) 0.0847(5) 0.043(3) Uani 1 1 d . U . . .
H3CA H 0.341836 0.533854 0.052622 0.051 Uiso 1 1 calc R . . . .
H3CB H 0.359108 0.580202 0.072690 0.051 Uiso 1 1 calc R . . . .
C4C C 0.4330(7) 0.5391(4) 0.1121(4) 0.041(2) Uani 1 1 d . U . . .
H4CA H 0.438544 0.509268 0.110250 0.049 Uiso 1 1 calc R . . . .
H4CB H 0.464786 0.552601 0.094198 0.049 Uiso 1 1 calc R . . . .
C5C C 0.7177(11) 0.5430(8) 0.2224(11) 0.092(5) Uani 1 1 d . U . . .
H5CA H 0.749029 0.559267 0.207043 0.110 Uiso 1 1 calc R . . . .
H5CB H 0.741282 0.534698 0.260383 0.110 Uiso 1 1 calc R . . . .
C6C C 0.6970(10) 0.5082(7) 0.1895(9) 0.080(4) Uani 1 1 d . U . . .
H6CA H 0.725184 0.484402 0.204708 0.096 Uiso 1 1 calc R . . . .
H6CB H 0.699959 0.512949 0.151194 0.096 Uiso 1 1 calc R . . . .
C7C C 0.6247(9) 0.5011(6) 0.1909(8) 0.069(4) Uani 1 1 d . U . . .
H7CA H 0.596954 0.492733 0.154167 0.083 Uiso 1 1 calc R . . . .
H7CB H 0.621889 0.479928 0.218226 0.083 Uiso 1 1 calc R . . . .
C8C C 0.5456(7) 0.4809(3) 0.3178(5) 0.038(2) Uani 1 1 d . U . . .
H8CA H 0.522010 0.486499 0.346744 0.045 Uiso 1 1 calc R . . . .
H8CB H 0.590823 0.493308 0.328765 0.045 Uiso 1 1 calc R . . . .
C9C C 0.5501(6) 0.4356(3) 0.3085(5) 0.040(2) Uani 1 1 d . U . . .
H9CA H 0.583020 0.429188 0.287111 0.049 Uiso 1 1 calc R . . . .
H9CB H 0.561987 0.420391 0.343825 0.049 Uiso 1 1 calc R . . . .
C10C C 0.4790(6) 0.4267(3) 0.2758(5) 0.0351(19) Uani 1 1 d . U . . .
H10G H 0.448604 0.423651 0.300399 0.042 Uiso 1 1 calc R . . . .
H10H H 0.476829 0.401758 0.253327 0.042 Uiso 1 1 calc R . . . .
C11C C 0.4612(5) 0.4646(3) 0.2393(4) 0.0331(18) Uani 1 1 d . U . . .
H11K H 0.465678 0.458896 0.201613 0.040 Uiso 1 1 calc R . . . .
H11L H 0.414464 0.473212 0.236637 0.040 Uiso 1 1 calc R . . . .
C12C C 0.5516(5) 0.5886(3) 0.3363(4) 0.0301(17) Uani 1 1 d . U . . .
H12A H 0.600486 0.583134 0.347900 0.036 Uiso 1 1 calc R . . . .
H12B H 0.527998 0.565925 0.349334 0.036 Uiso 1 1 calc R . . . .
C13C C 0.5359(7) 0.6284(4) 0.3601(5) 0.039(2) Uani 1 1 d . U . . .
H13A H 0.577050 0.644506 0.375303 0.047 Uiso 1 1 calc R . . . .
H13B H 0.512075 0.624062 0.389222 0.047 Uiso 1 1 calc R . . . .
C14C C 0.4896(10) 0.6492(5) 0.3080(6) 0.057(3) Uani 1 1 d . U . . .
H14A H 0.442040 0.641399 0.303316 0.068 Uiso 1 1 calc R . . . .
H14B H 0.493420 0.679215 0.310632 0.068 Uiso 1 1 calc R . . . .
C15C C 0.5147(10) 0.6339(4) 0.2633(6) 0.060(3) Uani 1 1 d . U . . .
H15A H 0.480458 0.636401 0.227620 0.072 Uiso 1 1 calc R . . . .
H15B H 0.555630 0.648756 0.260880 0.072 Uiso 1 1 calc R . . . .
Li1C Li 0.5214(12) 0.5459(6) 0.2289(8) 0.037(3) Uani 1 1 d . U . . .
O1S O 0.7323(7) 0.4032(3) 0.7133(4) 0.064(3) Uani 1 1 d . U . . .
C2S C 0.6981(9) 0.4246(5) 0.6639(6) 0.059(3) Uani 1 1 d . U . . .
H2SA H 0.650779 0.415578 0.651821 0.070 Uiso 1 1 calc R . . . .
H2SB H 0.719965 0.418726 0.633881 0.070 Uiso 1 1 calc R . . . .
C3S C 0.7013(7) 0.4687(5) 0.6761(5) 0.047(3) Uani 1 1 d . U . . .
H3SA H 0.657171 0.481849 0.661125 0.057 Uiso 1 1 calc R . . . .
H3SB H 0.735258 0.482370 0.660718 0.057 Uiso 1 1 calc R . . . .
C4S C 0.7214(9) 0.4699(5) 0.7389(6) 0.053(3) Uani 1 1 d . U . . .
H4SA H 0.746387 0.495138 0.752774 0.064 Uiso 1 1 calc R . . . .
H4SB H 0.681681 0.467893 0.754061 0.064 Uiso 1 1 calc R . . . .
C5S C 0.7646(8) 0.4338(4) 0.7530(5) 0.045(2) Uani 1 1 d . U . . .
H5SA H 0.810477 0.439591 0.749542 0.053 Uiso 1 1 calc R . . . .
H5SB H 0.767367 0.424647 0.791100 0.053 Uiso 1 1 calc R . . . .
O5C O 0.4615(5) 0.2995(3) 0.6645(3) 0.0427(18) Uani 1 1 d . U . . .
O6C O 0.6244(4) 0.2927(3) 0.7018(3) 0.0432(18) Uani 1 1 d . U . . .
O7C O 0.5299(4) 0.2443(3) 0.7595(4) 0.0423(18) Uani 1 1 d . U . . .
O8C O 0.5449(4) 0.3445(2) 0.7656(3) 0.0326(14) Uani 1 1 d . U . . .
C16C C 0.4436(8) 0.2740(5) 0.6166(6) 0.056(3) Uani 1 1 d . U . . .
H16A H 0.463365 0.246504 0.624998 0.067 Uiso 1 1 calc R . . . .
H16B H 0.459486 0.285821 0.586007 0.067 Uiso 1 1 calc R . . . .
C17C C 0.3684(10) 0.2718(7) 0.6017(8) 0.073(4) Uani 1 1 d . U . . .
H17A H 0.350321 0.274747 0.561287 0.088 Uiso 1 1 calc R . . . .
H17B H 0.353686 0.245144 0.612895 0.088 Uiso 1 1 calc R . . . .
C18C C 0.3446(9) 0.3037(6) 0.6295(9) 0.075(4) Uani 1 1 d . U . . .
H18A H 0.310122 0.293245 0.647142 0.090 Uiso 1 1 calc R . . . .
H18B H 0.324007 0.325297 0.602999 0.090 Uiso 1 1 calc R . . . .
C19C C 0.4024(7) 0.3203(5) 0.6718(6) 0.053(3) Uani 1 1 d . U . . .
H19A H 0.406263 0.349973 0.666886 0.063 Uiso 1 1 calc R . . . .
H19B H 0.396736 0.315150 0.709294 0.063 Uiso 1 1 calc R . . . .
C20C C 0.6923(6) 0.2967(5) 0.7350(6) 0.053(3) Uani 1 1 d . U . . .
H20A H 0.699908 0.278650 0.767638 0.064 Uiso 1 1 calc R . . . .
H20B H 0.701264 0.325114 0.747877 0.064 Uiso 1 1 calc R . . . .
C21C C 0.7369(8) 0.2850(7) 0.6998(7) 0.065(4) Uani 1 1 d . U . . .
H21A H 0.779733 0.300197 0.710394 0.078 Uiso 1 1 calc R . . . .
H21B H 0.746607 0.255449 0.702626 0.078 Uiso 1 1 calc R . . . .
C22C C 0.6994(8) 0.2957(8) 0.6453(7) 0.082(4) Uani 1 1 d . U . . .
H22A H 0.711155 0.277669 0.617493 0.098 Uiso 1 1 calc R . . . .
H22B H 0.707993 0.324257 0.636717 0.098 Uiso 1 1 calc R . . . .
C23C C 0.6258(8) 0.2897(8) 0.6462(6) 0.077(4) Uani 1 1 d . U . . .
H23A H 0.597142 0.310973 0.623863 0.092 Uiso 1 1 calc R . . . .
H23B H 0.609372 0.262704 0.631047 0.092 Uiso 1 1 calc R . . . .
C24C C 0.5821(6) 0.2179(4) 0.7866(6) 0.049(3) Uani 1 1 d . U . . .
H24A H 0.604733 0.228628 0.823612 0.058 Uiso 1 1 calc R . . . .
H24B H 0.615748 0.215044 0.764958 0.058 Uiso 1 1 calc R . . . .
C25C C 0.5500(7) 0.1779(4) 0.7914(6) 0.047(2) Uani 1 1 d . U . . .
H25A H 0.573021 0.163985 0.826145 0.056 Uiso 1 1 calc R . . . .
H25B H 0.551037 0.160042 0.759897 0.056 Uiso 1 1 calc R . . . .
C26C C 0.4787(7) 0.1884(4) 0.7912(7) 0.051(3) Uani 1 1 d . U . . .
H26A H 0.447022 0.167343 0.771825 0.061 Uiso 1 1 calc R . . . .
H26B H 0.473849 0.191389 0.829322 0.061 Uiso 1 1 calc R . . . .
C27C C 0.4668(7) 0.2276(4) 0.7614(7) 0.057(3) Uani 1 1 d . U . . .
H27A H 0.438478 0.223311 0.723477 0.068 Uiso 1 1 calc R . . . .
H27B H 0.443162 0.246640 0.780587 0.068 Uiso 1 1 calc R . . . .
C28C C 0.5559(6) 0.3825(3) 0.7391(4) 0.0312(18) Uani 1 1 d . U . . .
H28A H 0.522721 0.385569 0.703002 0.037 Uiso 1 1 calc R . . . .
H28B H 0.601563 0.383066 0.733150 0.037 Uiso 1 1 calc R . . . .
C29C C 0.5479(6) 0.4161(3) 0.7779(4) 0.0335(19) Uani 1 1 d . U . . .
H29A H 0.527952 0.440679 0.757335 0.040 Uiso 1 1 calc R . . . .
H29B H 0.591499 0.423292 0.803497 0.040 Uiso 1 1 calc R . . . .
C30C C 0.5006(6) 0.3973(3) 0.8087(5) 0.0347(19) Uani 1 1 d . U . . .
H30A H 0.453347 0.398695 0.786723 0.042 Uiso 1 1 calc R . . . .
H30B H 0.504938 0.410638 0.844795 0.042 Uiso 1 1 calc R . . . .
C31C C 0.5260(6) 0.3534(3) 0.8156(4) 0.0303(18) Uani 1 1 d . U . . .
H31C H 0.564972 0.350835 0.848102 0.036 Uiso 1 1 calc R . . . .
H31D H 0.490134 0.334711 0.820280 0.036 Uiso 1 1 calc R . . . .
Li2C Li 0.5431(10) 0.2944(7) 0.7250(8) 0.037(3) Uani 1 1 d . U . . .
O6S O 0.2780(13) 0.2834(8) 0.2626(8) 0.144(7) Uani 1 1 d . U . . .
C7S C 0.2580(19) 0.2574(11) 0.2205(9) 0.141(7) Uani 1 1 d . U . . .
H7SA H 0.238244 0.233122 0.233761 0.169 Uiso 1 1 calc R . . . .
H7SB H 0.297960 0.248207 0.208792 0.169 Uiso 1 1 calc R . . . .
C8S C 0.2122(19) 0.2728(11) 0.1756(10) 0.137(7) Uani 1 1 d . U . . .
H8SA H 0.170920 0.256078 0.166963 0.165 Uiso 1 1 calc R . . . .
H8SB H 0.231019 0.272856 0.143036 0.165 Uiso 1 1 calc R . . . .
C9S C 0.1977(17) 0.3125(11) 0.1887(10) 0.130(7) Uani 1 1 d . U . . .
H9SA H 0.148585 0.317017 0.179128 0.157 Uiso 1 1 calc R . . . .
H9SB H 0.218127 0.332448 0.168245 0.157 Uiso 1 1 calc R . . . .
C10S C 0.2269(17) 0.3168(11) 0.2493(10) 0.132(7) Uani 1 1 d . U . . .
H10I H 0.192044 0.313159 0.269628 0.159 Uiso 1 1 calc R . . . .
H10J H 0.248239 0.343733 0.258405 0.159 Uiso 1 1 calc R . . . .
O9C O 0.5505(6) 0.6756(3) 0.7697(4) 0.048(2) Uani 1 1 d . U . . .
O10C O 0.4724(5) 0.6206(4) 0.6772(4) 0.054(2) Uani 1 1 d . U . . .
O11C O 0.6386(5) 0.6144(3) 0.7176(4) 0.0392(17) Uani 1 1 d . U . . .
O12C O 0.5406(5) 0.5760(3) 0.7808(3) 0.0377(16) Uani 1 1 d . U . . .
C32C C 0.5510(11) 0.7118(5) 0.7373(7) 0.064(3) Uani 1 1 d . U . . .
H32C H 0.514115 0.710757 0.703125 0.077 Uiso 1 1 calc R . . . .
H32D H 0.594079 0.714027 0.727028 0.077 Uiso 1 1 calc R . . . .
C33C C 0.5420(10) 0.7475(5) 0.7715(7) 0.061(3) Uani 1 1 d . U . . .
H33C H 0.585885 0.758381 0.792664 0.073 Uiso 1 1 calc R . . . .
H33D H 0.516361 0.769416 0.748320 0.073 Uiso 1 1 calc R . . . .
C34C C 0.5047(9) 0.7304(4) 0.8080(6) 0.052(3) Uani 1 1 d . U . . .
H34C H 0.455960 0.730237 0.790014 0.063 Uiso 1 1 calc R . . . .
H34D H 0.512761 0.746153 0.842714 0.063 Uiso 1 1 calc R . . . .
C35C C 0.5316(7) 0.6869(4) 0.8192(5) 0.040(2) Uani 1 1 d . U . . .
H35C H 0.570798 0.686085 0.851705 0.047 Uiso 1 1 calc R . . . .
H35D H 0.496458 0.668439 0.825743 0.047 Uiso 1 1 calc R . . . .
C36C C 0.4560(8) 0.6252(6) 0.6189(5) 0.056(3) Uani 1 1 d . U . . .
H36C H 0.480970 0.605167 0.602377 0.067 Uiso 1 1 calc R . . . .
H36D H 0.467570 0.652918 0.608895 0.067 Uiso 1 1 calc R . . . .
C37C C 0.3820(9) 0.6180(6) 0.5990(7) 0.063(4) Uani 1 1 d . U . . .
H37C H 0.362483 0.633174 0.564457 0.075 Uiso 1 1 calc R . . . .
H37D H 0.371750 0.588727 0.592804 0.075 Uiso 1 1 calc R . . . .
C38C C 0.3571(9) 0.6339(7) 0.6452(7) 0.069(4) Uani 1 1 d . U . . .
H38C H 0.314130 0.620849 0.646060 0.083 Uiso 1 1 calc R . . . .
H38D H 0.350470 0.663768 0.642122 0.083 Uiso 1 1 calc R . . . .
C39C C 0.4124(9) 0.6229(7) 0.6963(7) 0.070(4) Uani 1 1 d . U . . .
H39A H 0.416814 0.644084 0.725121 0.084 Uiso 1 1 calc R . . . .
H39B H 0.402988 0.596461 0.711627 0.084 Uiso 1 1 calc R . . . .
C40C C 0.6677(5) 0.5741(3) 0.7195(5) 0.0348(19) Uani 1 1 d . U . . .
H40A H 0.646845 0.559015 0.685267 0.042 Uiso 1 1 calc R . . . .
H40B H 0.660087 0.558672 0.751285 0.042 Uiso 1 1 calc R . . . .
C41C C 0.7431(6) 0.5796(4) 0.7256(6) 0.045(2) Uani 1 1 d . U . . .
H41A H 0.768788 0.577962 0.764735 0.054 Uiso 1 1 calc R . . . .
H41B H 0.760275 0.558953 0.704001 0.054 Uiso 1 1 calc R . . . .
C42C C 0.7466(7) 0.6219(4) 0.7026(6) 0.043(2) Uani 1 1 d . U . . .
H42A H 0.791218 0.634422 0.717881 0.052 Uiso 1 1 calc R . . . .
H42B H 0.736600 0.621566 0.661838 0.052 Uiso 1 1 calc R . . . .
C43C C 0.6929(7) 0.6438(4) 0.7220(6) 0.046(2) Uani 1 1 d . U . . .
H43A H 0.710324 0.652895 0.760680 0.055 Uiso 1 1 calc R . . . .
H43B H 0.676927 0.667851 0.698584 0.055 Uiso 1 1 calc R . . . .
C44C C 0.5480(6) 0.5764(4) 0.8394(4) 0.0341(19) Uani 1 1 d . U . . .
H44A H 0.520511 0.598475 0.849354 0.041 Uiso 1 1 calc R . . . .
H44B H 0.595475 0.580954 0.859362 0.041 Uiso 1 1 calc R . . . .
C45C C 0.5243(6) 0.5352(4) 0.8547(5) 0.042(2) Uani 1 1 d . U . . .
H45A H 0.499231 0.537925 0.883325 0.051 Uiso 1 1 calc R . . . .
H45B H 0.562465 0.516353 0.868107 0.051 Uiso 1 1 calc R . . . .
C46C C 0.4787(7) 0.5208(4) 0.8001(6) 0.041(2) Uani 1 1 d . U . . .
H46A H 0.474956 0.490737 0.798700 0.049 Uiso 1 1 calc R . . . .
H46B H 0.433271 0.532816 0.793396 0.049 Uiso 1 1 calc R . . . .
C47C C 0.5150(8) 0.5363(4) 0.7603(5) 0.045(2) Uani 1 1 d . U . . .
H47A H 0.552297 0.517848 0.758444 0.054 Uiso 1 1 calc R . . . .
H47B H 0.484221 0.538704 0.722913 0.054 Uiso 1 1 calc R . . . .
Li3C Li 0.5541(12) 0.6222(7) 0.7385(9) 0.042(3) Uani 1 1 d . U . . .
O11S O 0.2438(11) 0.6647(7) 0.2496(8) 0.124(5) Uani 1 1 d . U . . .
C12S C 0.2661(16) 0.6206(8) 0.2581(10) 0.099(5) Uani 1 1 d . U . . .
H12C H 0.315753 0.619934 0.267127 0.119 Uiso 1 1 calc R . . . .
H12D H 0.252591 0.610002 0.290569 0.119 Uiso 1 1 calc R . . . .
C13S C 0.2428(14) 0.5953(9) 0.2161(10) 0.098(5) Uani 1 1 d . U . . .
H13C H 0.222636 0.570710 0.228232 0.117 Uiso 1 1 calc R . . . .
H13D H 0.278704 0.586872 0.198795 0.117 Uiso 1 1 calc R . . . .
C14S C 0.1944(17) 0.6187(10) 0.1802(13) 0.118(6) Uani 1 1 d . U . . .
H14C H 0.150036 0.606725 0.179195 0.142 Uiso 1 1 calc R . . . .
H14D H 0.201317 0.615468 0.142806 0.142 Uiso 1 1 calc R . . . .
C15S C 0.1902(15) 0.6605(10) 0.1897(11) 0.115(6) Uani 1 1 d . U . . .
H15C H 0.144412 0.668551 0.191254 0.138 Uiso 1 1 calc R . . . .
H15D H 0.203730 0.676913 0.161237 0.138 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Lu1 Fe1 3.2003(13) . ?
Lu1 Fe2 3.1616(13) . ?
Lu1 Fe3 3.2216(14) . ?
Lu1 C1 2.495(8) . ?
Lu1 C8JA 2.487(9) . ?
Lu1 C11 2.497(8) . ?
Lu1 C16 2.487(8) . ?
Lu1 C21 2.494(8) . ?
Lu1 C26 2.502(9) . ?
Lu1 Li1 2.664(16) . ?
Lu1 Li2 2.671(16) . ?
Fe1 C1 2.079(9) . ?
Fe1 C2 2.045(9) . ?
Fe1 C3 2.042(9) . ?
Fe1 C4 2.038(9) . ?
Fe1 C4JA 2.033(8) . ?
Fe1 C7 2.032(9) . ?
Fe1 C8 2.046(8) . ?
Fe1 C8JA 2.074(8) . ?
Fe1 C9 2.042(9) . ?
Fe1 C10 2.050(9) . ?
Fe2 C0AA 2.042(9) . ?
Fe2 C11 2.078(8) . ?
Fe2 C12 2.029(8) . ?
Fe2 C13 2.042(9) . ?
Fe2 C14 2.036(9) . ?
Fe2 C15 2.040(9) . ?
Fe2 C16 2.090(8) . ?
Fe2 C17 2.042(8) . ?
Fe2 C18 2.042(9) . ?
Fe2 C20 2.047(9) . ?
Fe3 C21 2.091(8) . ?
Fe3 C22 2.055(10) . ?
Fe3 C23 2.052(10) . ?
Fe3 C24 2.037(11) . ?
Fe3 C25 2.041(11) . ?
Fe3 C26 2.077(8) . ?
Fe3 C27 2.031(9) . ?
Fe3 C28 2.044(10) . ?
Fe3 C29 2.041(11) . ?
Fe3 C30 2.045(10) . ?
O1 C31 1.448(14) . ?
O1 C34 1.429(13) . ?
O1 Li1 1.914(18) . ?
O2 C35 1.452(14) . ?
O2 C38 1.453(13) . ?
O2 Li2 1.920(17) . ?
C0AA H0AA 0.9500 . ?
C0AA C18 1.427(15) . ?
C0AA C20 1.427(14) . ?
C1 C2 1.447(13) . ?
C1 C4JA 1.438(14) . ?
C1 Li1 2.195(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.428(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(16) . ?
C4 H4 0.9500 . ?
C4 C4JA 1.428(13) . ?
C4JA H4JA 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.432(13) . ?
C7 C8JA 1.444(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.419(15) . ?
C8JA C10 1.452(13) . ?
C8JA Li2 2.23(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.443(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.438(13) . ?
C11 C15 1.447(13) . ?
C11 Li1 2.18(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.417(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.419(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.440(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.444(12) . ?
C16 C20 1.454(12) . ?
C16 Li2 2.187(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.433(13) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.456(14) . ?
C21 C25 1.457(14) . ?
C21 Li1 2.24(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.436(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.44(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.425(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.442(15) . ?
C26 C30 1.436(13) . ?
C26 Li2 2.203(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.439(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.42(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.432(16) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.52(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.52(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.517(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.514(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.535(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.511(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Lu2 Fe4 3.2078(14) . ?
Lu2 Fe5 3.2023(13) . ?
Lu2 Fe6 3.1785(12) . ?
Lu2 C39 2.480(9) . ?
Lu2 C44 2.502(9) . ?
Lu2 C49 2.491(9) . ?
Lu2 C54 2.476(8) . ?
Lu2 C59 2.497(8) . ?
Lu2 C64 2.483(8) . ?
Lu2 Li3 2.663(17) . ?
Lu2 Li4 2.675(18) . ?
Fe4 C39 2.094(9) . ?
Fe4 C40 2.042(10) . ?
Fe4 C41 2.052(10) . ?
Fe4 C42 2.041(10) . ?
Fe4 C43 2.030(11) . ?
Fe4 C44 2.080(9) . ?
Fe4 C45 2.033(11) . ?
Fe4 C46 2.041(11) . ?
Fe4 C47 2.044(12) . ?
Fe4 C48 2.049(11) . ?
Fe5 C49 2.084(8) . ?
Fe5 C50 2.044(9) . ?
Fe5 C51 2.052(9) . ?
Fe5 C52 2.041(9) . ?
Fe5 C53 2.038(9) . ?
Fe5 C54 2.070(8) . ?
Fe5 C55 2.038(9) . ?
Fe5 C56 2.045(9) . ?
Fe5 C57 2.039(9) . ?
Fe5 C58 2.035(9) . ?
Fe6 C59 2.085(8) . ?
Fe6 C60 2.037(8) . ?
Fe6 C61 2.049(8) . ?
Fe6 C62 2.039(8) . ?
Fe6 C63 2.043(9) . ?
Fe6 C64 2.087(8) . ?
Fe6 C65 2.040(8) . ?
Fe6 C66 2.046(9) . ?
Fe6 C67 2.049(9) . ?
Fe6 C68 2.042(8) . ?
O3 C69 1.393(15) . ?
O3 C72 1.439(18) . ?
O3 Li3 1.932(18) . ?
O4 C73 1.424(13) . ?
O4 C76 1.451(13) . ?
O4 Li4 1.93(2) . ?
C39 C40 1.458(15) . ?
C39 C43 1.452(14) . ?
C39 Li3 2.24(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.415(14) . ?
C41 H41 0.9500 . ?
C41 C42 1.42(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.435(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.435(16) . ?
C44 C48 1.451(14) . ?
C44 Li4 2.21(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.446(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.41(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.423(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.440(13) . ?
C49 C53 1.453(15) . ?
C49 Li3 2.189(19) . ?
C50 H50 0.9500 . ?
C50 C51 1.430(15) . ?
C51 H51 0.9500 . ?
C51 C52 1.422(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.421(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.443(12) . ?
C54 C58 1.447(13) . ?
C54 Li4 2.23(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.431(13) . ?
C56 H56 0.9500 . ?
C56 C57 1.425(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.426(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.455(12) . ?
C59 C63 1.445(12) . ?
C59 Li3 2.19(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.442(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.426(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.424(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.441(12) . ?
C64 C68 1.447(12) . ?
C64 Li4 2.18(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.437(13) . ?
C66 H66 0.9500 . ?
C66 C67 1.419(13) . ?
C67 H67 0.9500 . ?
C67 C68 1.435(12) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.52(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.48(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.54(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.49(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.531(18) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.509(16) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
Lu3 Fe7 3.2004(13) . ?
Lu3 Fe8 3.1819(12) . ?
Lu3 Fe9 3.2487(14) . ?
Lu3 C77 2.486(8) . ?
Lu3 C82 2.500(9) . ?
Lu3 C87 2.501(8) . ?
Lu3 C92 2.498(8) . ?
Lu3 C97 2.497(9) . ?
Lu3 C102 2.484(9) . ?
Lu3 Li5 2.661(16) . ?
Lu3 Li6 2.701(17) . ?
Fe7 C77 2.080(9) . ?
Fe7 C78 2.045(10) . ?
Fe7 C79 2.046(9) . ?
Fe7 C80 2.039(9) . ?
Fe7 C81 2.037(9) . ?
Fe7 C82 2.072(8) . ?
Fe7 C83 2.042(9) . ?
Fe7 C84 2.047(9) . ?
Fe7 C85 2.046(10) . ?
Fe7 C86 2.045(9) . ?
Fe8 C87 2.081(8) . ?
Fe8 C88 2.030(9) . ?
Fe8 C89 2.036(9) . ?
Fe8 C90 2.032(9) . ?
Fe8 C91 2.044(9) . ?
Fe8 C92 2.083(8) . ?
Fe8 C93 2.051(9) . ?
Fe8 C94 2.044(9) . ?
Fe8 C95 2.039(9) . ?
Fe8 C96 2.025(9) . ?
Fe9 C97 2.078(9) . ?
Fe9 C98 2.034(10) . ?
Fe9 C99 2.037(11) . ?
Fe9 C100 2.047(10) . ?
Fe9 C101 2.038(9) . ?
Fe9 C102 2.071(9) . ?
Fe9 C103 2.034(10) . ?
Fe9 C104 2.064(11) . ?
Fe9 C105 2.060(11) . ?
Fe9 C106 2.041(10) . ?
O5 C107 1.467(17) . ?
O5 C110 1.397(16) . ?
O5 Li5 1.939(18) . ?
O6 C111 1.448(16) . ?
O6 C114 1.454(16) . ?
O6 Li6 1.913(19) . ?
C77 C78 1.453(13) . ?
C77 C81 1.457(14) . ?
C77 Li5 2.20(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.435(15) . ?
C79 H79 0.9500 . ?
C79 C80 1.418(16) . ?
C80 H80 0.9500 . ?
C80 C81 1.419(14) . ?
C81 H81 0.9500 . ?
C82 C83 1.447(13) . ?
C82 C86 1.447(13) . ?
C82 Li6 2.23(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.429(14) . ?
C84 H84 0.9500 . ?
C84 C85 1.426(16) . ?
C85 H85 0.9500 . ?
C85 C86 1.429(13) . ?
C86 H86 0.9500 . ?
C87 C88 1.437(13) . ?
C87 C91 1.450(13) . ?
C87 Li5 2.19(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.433(14) . ?
C89 H89 0.9500 . ?
C89 C90 1.420(15) . ?
C90 H90 0.9500 . ?
C90 C91 1.427(14) . ?
C91 H91 0.9500 . ?
C92 C93 1.428(13) . ?
C92 C96 1.453(12) . ?
C92 Li6 2.203(19) . ?
C93 H93 0.9500 . ?
C93 C94 1.427(14) . ?
C94 H94 0.9500 . ?
C94 C95 1.424(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.420(13) . ?
C96 H96 0.9500 . ?
C97 C98 1.455(14) . ?
C97 C101 1.453(14) . ?
C97 Li5 2.26(2) . ?
C98 H98 0.9500 . ?
C98 C99 1.425(15) . ?
C99 H99 0.9500 . ?
C99 C100 1.429(18) . ?
C100 H100 0.9500 . ?
C100 C101 1.424(15) . ?
C101 H101 0.9500 . ?
C102 C103 1.463(14) . ?
C102 C106 1.432(13) . ?
C102 Li6 2.21(2) . ?
C103 H103 0.9500 . ?
C103 C104 1.427(14) . ?
C104 H104 0.9500 . ?
C104 C105 1.419(18) . ?
C105 H105 0.9500 . ?
C105 C106 1.427(16) . ?
C106 H106 0.9500 . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C107 C108 1.50(3) . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C108 C109 1.50(3) . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?
C109 C110 1.50(3) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.47(2) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 C113 1.47(2) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.51(3) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
O1C C1C 1.458(15) . ?
O1C C4C 1.434(13) . ?
O1C Li1C 1.91(2) . ?
O2C C2KA 1.40(2) . ?
O2C C7C 1.456(19) . ?
O2C Li1C 1.92(2) . ?
O3C C8C 1.441(14) . ?
O3C C11C 1.452(12) . ?
O3C Li1C 1.92(2) . ?
O4C C12C 1.438(12) . ?
O4C C15C 1.436(17) . ?
O4C Li1C 1.92(2) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.51(2) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.53(2) . ?
C2KA H2KA 0.9900 . ?
C2KA H2KB 0.9900 . ?
C2KA C5C 1.50(3) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.508(18) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.41(3) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C6C C7C 1.52(3) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C8C C9C 1.514(15) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C10C 1.514(16) . ?
C10C H10G 0.9900 . ?
C10C H10H 0.9900 . ?
C10C C11C 1.535(14) . ?
C11C H11K 0.9900 . ?
C11C H11L 0.9900 . ?
C12C H12A 0.9900 . ?
C12C H12B 0.9900 . ?
C12C C13C 1.508(15) . ?
C13C H13A 0.9900 . ?
C13C H13B 0.9900 . ?
C13C C14C 1.56(2) . ?
C14C H14A 0.9900 . ?
C14C H14B 0.9900 . ?
C14C C15C 1.44(2) . ?
C15C H15A 0.9900 . ?
C15C H15B 0.9900 . ?
O1S C2S 1.440(16) . ?
O1S C5S 1.449(17) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.48(2) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.522(19) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.47(2) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
O5C C16C 1.432(15) . ?
O5C C19C 1.451(16) . ?
O5C Li2C 1.96(2) . ?
O6C C20C 1.438(15) . ?
O6C C23C 1.406(16) . ?
O6C Li2C 1.91(2) . ?
O7C C24C 1.412(14) . ?
O7C C27C 1.424(16) . ?
O7C Li2C 1.91(2) . ?
O8C C28C 1.459(12) . ?
O8C C31C 1.438(13) . ?
O8C Li2C 1.93(2) . ?
C16C H16A 0.9900 . ?
C16C H16B 0.9900 . ?
C16C C17C 1.50(2) . ?
C17C H17A 0.9900 . ?
C17C H17B 0.9900 . ?
C17C C18C 1.42(3) . ?
C18C H18A 0.9900 . ?
C18C H18B 0.9900 . ?
C18C C19C 1.48(2) . ?
C19C H19A 0.9900 . ?
C19C H19B 0.9900 . ?
C20C H20A 0.9900 . ?
C20C H20B 0.9900 . ?
C20C C21C 1.480(19) . ?
C21C H21A 0.9900 . ?
C21C H21B 0.9900 . ?
C21C C22C 1.43(2) . ?
C22C H22A 0.9900 . ?
C22C H22B 0.9900 . ?
C22C C23C 1.54(2) . ?
C23C H23A 0.9900 . ?
C23C H23B 0.9900 . ?
C24C H24A 0.9900 . ?
C24C H24B 0.9900 . ?
C24C C25C 1.491(17) . ?
C25C H25A 0.9900 . ?
C25C H25B 0.9900 . ?
C25C C26C 1.509(19) . ?
C26C H26A 0.9900 . ?
C26C H26B 0.9900 . ?
C26C C27C 1.478(19) . ?
C27C H27A 0.9900 . ?
C27C H27B 0.9900 . ?
C28C H28A 0.9900 . ?
C28C H28B 0.9900 . ?
C28C C29C 1.507(15) . ?
C29C H29A 0.9900 . ?
C29C H29B 0.9900 . ?
C29C C30C 1.521(15) . ?
C30C H30A 0.9900 . ?
C30C H30B 0.9900 . ?
C30C C31C 1.528(15) . ?
C31C H31C 0.9900 . ?
C31C H31D 0.9900 . ?
O6S C7S 1.34(4) . ?
O6S C10S 1.50(3) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.37(3) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C9S 1.40(4) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.49(3) . ?
C10S H10I 0.9900 . ?
C10S H10J 0.9900 . ?
O9C C32C 1.441(18) . ?
O9C C35C 1.444(15) . ?
O9C Li3C 1.93(2) . ?
O10C C36C 1.420(16) . ?
O10C C39C 1.439(18) . ?
O10C Li3C 1.97(3) . ?
O11C C40C 1.448(14) . ?
O11C C43C 1.460(15) . ?
O11C Li3C 1.96(2) . ?
O12C C44C 1.439(13) . ?
O12C C47C 1.451(15) . ?
O12C Li3C 1.91(2) . ?
C32C H32C 0.9900 . ?
C32C H32D 0.9900 . ?
C32C C33C 1.49(2) . ?
C33C H33C 0.9900 . ?
C33C H33D 0.9900 . ?
C33C C34C 1.45(2) . ?
C34C H34C 0.9900 . ?
C34C H34D 0.9900 . ?
C34C C35C 1.532(18) . ?
C35C H35C 0.9900 . ?
C35C H35D 0.9900 . ?
C36C H36C 0.9900 . ?
C36C H36D 0.9900 . ?
C36C C37C 1.50(2) . ?
C37C H37C 0.9900 . ?
C37C H37D 0.9900 . ?
C37C C38C 1.48(3) . ?
C38C H38C 0.9900 . ?
C38C H38D 0.9900 . ?
C38C C39C 1.52(2) . ?
C39C H39A 0.9900 . ?
C39C H39B 0.9900 . ?
C40C H40A 0.9900 . ?
C40C H40B 0.9900 . ?
C40C C41C 1.533(16) . ?
C41C H41A 0.9900 . ?
C41C H41B 0.9900 . ?
C41C C42C 1.513(18) . ?
C42C H42A 0.9900 . ?
C42C H42B 0.9900 . ?
C42C C43C 1.501(18) . ?
C43C H43A 0.9900 . ?
C43C H43B 0.9900 . ?
C44C H44A 0.9900 . ?
C44C H44B 0.9900 . ?
C44C C45C 1.522(17) . ?
C45C H45A 0.9900 . ?
C45C H45B 0.9900 . ?
C45C C46C 1.523(19) . ?
C46C H46A 0.9900 . ?
C46C H46B 0.9900 . ?
C46C C47C 1.486(18) . ?
C47C H47A 0.9900 . ?
C47C H47B 0.9900 . ?
O11S C12S 1.52(3) . ?
O11S C15S 1.63(3) . ?
C12S H12C 0.9900 . ?
C12S H12D 0.9900 . ?
C12S C13S 1.33(3) . ?
C13S H13C 0.9900 . ?
C13S H13D 0.9900 . ?
C13S C14S 1.39(4) . ?
C14S H14C 0.9900 . ?
C14S H14D 0.9900 . ?
C14S C15S 1.40(4) . ?
C15S H15C 0.9900 . ?
C15S H15D 0.9900 . ?

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 Lu1 Fe3 120.98(4) . . ?
Fe2 Lu1 Fe1 119.84(4) . . ?
Fe2 Lu1 Fe3 119.17(4) . . ?
C1 Lu1 Fe1 40.5(2) . . ?
C1 Lu1 Fe2 119.5(2) . . ?
C1 Lu1 Fe3 106.6(2) . . ?
C1 Lu1 C11 83.5(3) . . ?
C1 Lu1 C26 119.9(3) . . ?
C1 Lu1 Li1 50.2(5) . . ?
C1 Lu1 Li2 129.6(4) . . ?
C8JA Lu1 Fe1 40.38(19) . . ?
C8JA Lu1 Fe2 104.9(2) . . ?
C8JA Lu1 Fe3 120.4(2) . . ?
C8JA Lu1 C1 80.9(3) . . ?
C8JA Lu1 C11 120.6(3) . . ?
C8JA Lu1 C21 150.3(3) . . ?
C8JA Lu1 C26 84.0(3) . . ?
C8JA Lu1 Li1 128.9(5) . . ?
C8JA Lu1 Li2 51.1(4) . . ?
C11 Lu1 Fe1 105.4(2) . . ?
C11 Lu1 Fe2 41.03(19) . . ?
C11 Lu1 Fe3 119.0(2) . . ?
C11 Lu1 C26 149.9(3) . . ?
C11 Lu1 Li1 49.9(5) . . ?
C11 Lu1 Li2 130.4(4) . . ?
C16 Lu1 Fe1 119.82(19) . . ?
C16 Lu1 Fe2 41.32(19) . . ?
C16 Lu1 Fe3 103.6(2) . . ?
C16 Lu1 C1 149.8(3) . . ?
C16 Lu1 C8JA 83.6(3) . . ?
C16 Lu1 C11 82.3(3) . . ?
C16 Lu1 C21 119.4(3) . . ?
C16 Lu1 C26 83.7(3) . . ?
C16 Lu1 Li1 130.3(5) . . ?
C16 Lu1 Li2 50.0(4) . . ?
C21 Lu1 Fe1 120.8(2) . . ?
C21 Lu1 Fe2 104.8(2) . . ?
C21 Lu1 Fe3 40.46(19) . . ?
C21 Lu1 C1 85.1(3) . . ?
C21 Lu1 C11 83.2(3) . . ?
C21 Lu1 C26 80.6(3) . . ?
C21 Lu1 Li1 51.5(4) . . ?
C21 Lu1 Li2 128.3(4) . . ?
C26 Lu1 Fe1 104.7(2) . . ?
C26 Lu1 Fe2 120.6(2) . . ?
C26 Lu1 Fe3 40.14(19) . . ?
C26 Lu1 Li1 129.4(4) . . ?
C26 Lu1 Li2 50.3(4) . . ?
Li1 Lu1 Fe1 89.7(4) . . ?
Li1 Lu1 Fe2 90.1(4) . . ?
Li1 Lu1 Fe3 90.8(4) . . ?
Li1 Lu1 Li2 179.6(7) . . ?
Li2 Lu1 Fe1 90.2(4) . . ?
Li2 Lu1 Fe2 90.3(4) . . ?
Li2 Lu1 Fe3 88.9(4) . . ?
C1 Fe1 Lu1 51.2(2) . . ?
C2 Fe1 Lu1 78.0(3) . . ?
C2 Fe1 C1 41.1(4) . . ?
C2 Fe1 C8 124.3(4) . . ?
C2 Fe1 C8JA 119.9(4) . . ?
C2 Fe1 C10 156.1(4) . . ?
C3 Fe1 Lu1 117.7(3) . . ?
C3 Fe1 C1 70.4(3) . . ?
C3 Fe1 C2 40.9(4) . . ?
C3 Fe1 C8 108.2(4) . . ?
C3 Fe1 C8JA 157.1(4) . . ?
C3 Fe1 C10 161.1(4) . . ?
C4 Fe1 Lu1 118.4(3) . . ?
C4 Fe1 C1 70.0(4) . . ?
C4 Fe1 C2 67.7(4) . . ?
C4 Fe1 C3 40.4(5) . . ?
C4 Fe1 C8 123.5(4) . . ?
C4 Fe1 C8JA 158.9(4) . . ?
C4 Fe1 C9 109.0(4) . . ?
C4 Fe1 C10 124.4(5) . . ?
C4JA Fe1 Lu1 79.1(3) . . ?
C4JA Fe1 C1 40.9(4) . . ?
C4JA Fe1 C2 67.2(4) . . ?
C4JA Fe1 C3 68.4(4) . . ?
C4JA Fe1 C4 41.1(4) . . ?
C4JA Fe1 C8 159.7(4) . . ?
C4JA Fe1 C8JA 120.7(4) . . ?
C4JA Fe1 C9 123.5(4) . . ?
C4JA Fe1 C10 107.3(4) . . ?
C7 Fe1 Lu1 78.5(3) . . ?
C7 Fe1 C1 120.8(4) . . ?
C7 Fe1 C2 107.9(4) . . ?
C7 Fe1 C3 123.2(4) . . ?
C7 Fe1 C4 159.5(4) . . ?
C7 Fe1 C4JA 157.6(4) . . ?
C7 Fe1 C8 41.1(4) . . ?
C7 Fe1 C8JA 41.2(4) . . ?
C7 Fe1 C9 68.2(4) . . ?
C7 Fe1 C10 67.9(4) . . ?
C8 Fe1 Lu1 118.1(3) . . ?
C8 Fe1 C1 158.7(4) . . ?
C8 Fe1 C8JA 70.5(4) . . ?
C8 Fe1 C10 69.0(4) . . ?
C8JA Fe1 Lu1 51.0(2) . . ?
C8JA Fe1 C1 102.2(3) . . ?
C9 Fe1 Lu1 117.8(3) . . ?
C9 Fe1 C1 157.2(4) . . ?
C9 Fe1 C2 161.1(4) . . ?
C9 Fe1 C3 124.5(4) . . ?
C9 Fe1 C8 40.6(4) . . ?
C9 Fe1 C8JA 70.2(4) . . ?
C9 Fe1 C10 41.3(4) . . ?
C10 Fe1 Lu1 78.1(2) . . ?
C10 Fe1 C1 119.3(4) . . ?
C10 Fe1 C8JA 41.2(4) . . ?
C0AA Fe2 Lu1 118.1(3) . . ?
C0AA Fe2 C11 156.4(4) . . ?
C0AA Fe2 C16 70.1(3) . . ?
C0AA Fe2 C20 40.8(4) . . ?
C11 Fe2 Lu1 52.1(2) . . ?
C11 Fe2 C16 103.8(3) . . ?
C12 Fe2 Lu1 78.0(3) . . ?
C12 Fe2 C0AA 161.5(4) . . ?
C12 Fe2 C11 41.0(4) . . ?
C12 Fe2 C13 40.7(4) . . ?
C12 Fe2 C14 68.1(4) . . ?
C12 Fe2 C15 67.3(4) . . ?
C12 Fe2 C16 120.5(3) . . ?
C12 Fe2 C17 108.7(4) . . ?
C12 Fe2 C18 124.9(4) . . ?
C12 Fe2 C20 156.6(4) . . ?
C13 Fe2 Lu1 117.8(3) . . ?
C13 Fe2 C0AA 124.1(4) . . ?
C13 Fe2 C11 70.3(4) . . ?
C13 Fe2 C16 156.6(4) . . ?
C13 Fe2 C18 107.3(4) . . ?
C13 Fe2 C20 161.2(4) . . ?
C14 Fe2 Lu1 120.0(3) . . ?
C14 Fe2 C0AA 107.2(4) . . ?
C14 Fe2 C11 70.5(4) . . ?
C14 Fe2 C13 40.7(5) . . ?
C14 Fe2 C15 41.4(4) . . ?
C14 Fe2 C16 160.3(4) . . ?
C14 Fe2 C17 157.6(4) . . ?
C14 Fe2 C18 121.2(4) . . ?
C14 Fe2 C20 124.4(4) . . ?
C15 Fe2 Lu1 80.5(3) . . ?
C15 Fe2 C0AA 121.9(4) . . ?
C15 Fe2 C11 41.1(4) . . ?
C15 Fe2 C13 68.6(4) . . ?
C15 Fe2 C16 122.4(4) . . ?
C15 Fe2 C17 159.7(4) . . ?
C15 Fe2 C18 157.7(4) . . ?
C15 Fe2 C20 107.8(4) . . ?
C16 Fe2 Lu1 51.8(2) . . ?
C17 Fe2 Lu1 79.2(2) . . ?
C17 Fe2 C0AA 68.4(4) . . ?
C17 Fe2 C11 122.6(3) . . ?
C17 Fe2 C13 122.3(4) . . ?
C17 Fe2 C16 40.9(3) . . ?
C17 Fe2 C18 41.1(4) . . ?
C17 Fe2 C20 67.5(4) . . ?
C18 Fe2 Lu1 118.8(3) . . ?
C18 Fe2 C0AA 40.9(4) . . ?
C18 Fe2 C11 160.2(4) . . ?
C18 Fe2 C16 70.2(4) . . ?
C18 Fe2 C20 68.5(4) . . ?
C20 Fe2 Lu1 78.6(3) . . ?
C20 Fe2 C11 120.0(4) . . ?
C20 Fe2 C16 41.1(3) . . ?
C21 Fe3 Lu1 50.7(2) . . ?
C22 Fe3 Lu1 75.4(3) . . ?
C22 Fe3 C21 41.1(4) . . ?
C22 Fe3 C26 116.9(4) . . ?
C23 Fe3 Lu1 115.4(3) . . ?
C23 Fe3 C21 70.1(4) . . ?
C23 Fe3 C22 40.9(4) . . ?
C23 Fe3 C26 153.7(5) . . ?
C24 Fe3 Lu1 118.8(3) . . ?
C24 Fe3 C21 70.0(4) . . ?
C24 Fe3 C22 68.6(5) . . ?
C24 Fe3 C23 41.2(6) . . ?
C24 Fe3 C25 40.9(5) . . ?
C24 Fe3 C26 160.8(5) . . ?
C24 Fe3 C28 122.7(5) . . ?
C24 Fe3 C29 109.5(5) . . ?
C24 Fe3 C30 126.6(5) . . ?
C25 Fe3 Lu1 80.4(3) . . ?
C25 Fe3 C21 41.3(4) . . ?
C25 Fe3 C22 68.1(5) . . ?
C25 Fe3 C23 69.0(5) . . ?
C25 Fe3 C26 121.8(5) . . ?
C25 Fe3 C28 157.1(5) . . ?
C25 Fe3 C29 121.1(5) . . ?
C25 Fe3 C30 107.1(5) . . ?
C26 Fe3 Lu1 50.9(2) . . ?
C26 Fe3 C21 101.6(3) . . ?
C27 Fe3 Lu1 79.1(3) . . ?
C27 Fe3 C21 121.9(4) . . ?
C27 Fe3 C22 107.0(5) . . ?
C27 Fe3 C23 121.2(5) . . ?
C27 Fe3 C24 157.8(5) . . ?
C27 Fe3 C25 159.5(4) . . ?
C27 Fe3 C26 41.1(4) . . ?
C27 Fe3 C28 41.4(4) . . ?
C27 Fe3 C29 68.7(5) . . ?
C27 Fe3 C30 67.5(4) . . ?
C28 Fe3 Lu1 118.5(3) . . ?
C28 Fe3 C21 161.4(5) . . ?
C28 Fe3 C22 126.7(5) . . ?
C28 Fe3 C23 109.5(5) . . ?
C28 Fe3 C26 70.2(4) . . ?
C28 Fe3 C30 68.2(5) . . ?
C29 Fe3 Lu1 116.9(3) . . ?
C29 Fe3 C21 153.8(5) . . ?
C29 Fe3 C22 164.7(5) . . ?
C29 Fe3 C23 127.7(4) . . ?
C29 Fe3 C26 70.1(4) . . ?
C29 Fe3 C28 40.6(6) . . ?
C29 Fe3 C30 41.0(5) . . ?
C30 Fe3 Lu1 77.0(3) . . ?
C30 Fe3 C21 117.0(4) . . ?
C30 Fe3 C22 152.4(4) . . ?
C30 Fe3 C23 165.1(5) . . ?
C30 Fe3 C26 40.8(4) . . ?
C31 O1 Li1 118.0(9) . . ?
C34 O1 C31 105.0(9) . . ?
C34 O1 Li1 119.0(9) . . ?
C35 O2 C38 108.9(8) . . ?
C35 O2 Li2 116.2(8) . . ?
C38 O2 Li2 119.1(8) . . ?
Fe2 C0AA H0AA 126.0 . . ?
C18 C0AA Fe2 69.5(5) . . ?
C18 C0AA H0AA 126.3 . . ?
C20 C0AA Fe2 69.8(5) . . ?
C20 C0AA H0AA 126.3 . . ?
C20 C0AA C18 107.5(8) . . ?
Fe1 C1 Lu1 88.3(3) . . ?
Fe1 C1 Li1 152.7(7) . . ?
C2 C1 Lu1 118.0(7) . . ?
C2 C1 Fe1 68.2(5) . . ?
C2 C1 Li1 135.4(9) . . ?
C4JA C1 Lu1 120.4(6) . . ?
C4JA C1 Fe1 67.8(5) . . ?
C4JA C1 C2 102.8(8) . . ?
C4JA C1 Li1 110.2(8) . . ?
Li1 C1 Lu1 68.9(5) . . ?
Fe1 C2 H2 127.2 . . ?
C1 C2 Fe1 70.7(5) . . ?
C1 C2 H2 124.3 . . ?
C3 C2 Fe1 69.5(5) . . ?
C3 C2 C1 111.5(9) . . ?
C3 C2 H2 124.3 . . ?
Fe1 C3 H3 125.6 . . ?
C2 C3 Fe1 69.6(5) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 Fe1 69.7(5) . . ?
C4 C3 C2 106.7(8) . . ?
C4 C3 H3 126.7 . . ?
Fe1 C4 H4 126.2 . . ?
C3 C4 Fe1 70.0(5) . . ?
C3 C4 H4 126.1 . . ?
C3 C4 C4JA 107.8(9) . . ?
C4JA C4 Fe1 69.3(5) . . ?
C4JA C4 H4 126.1 . . ?
Fe1 C4JA H4JA 126.3 . . ?
C1 C4JA Fe1 71.3(5) . . ?
C1 C4JA H4JA 124.4 . . ?
C4 C4JA Fe1 69.7(5) . . ?
C4 C4JA C1 111.1(9) . . ?
C4 C4JA H4JA 124.4 . . ?
Fe1 C7 H7 126.5 . . ?
C8 C7 Fe1 70.0(5) . . ?
C8 C7 H7 124.2 . . ?
C8 C7 C8JA 111.6(9) . . ?
C8JA C7 Fe1 71.0(5) . . ?
C8JA C7 H7 124.2 . . ?
Fe1 C8 H8 126.4 . . ?
C7 C8 Fe1 68.9(5) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 Fe1 69.5(5) . . ?
C9 C8 C7 106.5(8) . . ?
C9 C8 H8 126.7 . . ?
Fe1 C8JA Lu1 88.6(3) . . ?
Fe1 C8JA Li2 152.0(6) . . ?
C7 C8JA Lu1 119.3(6) . . ?
C7 C8JA Fe1 67.9(5) . . ?
C7 C8JA C10 103.8(8) . . ?
C7 C8JA Li2 108.3(7) . . ?
C10 C8JA Lu1 118.5(6) . . ?
C10 C8JA Fe1 68.5(5) . . ?
C10 C8JA Li2 136.4(8) . . ?
Li2 C8JA Lu1 68.7(5) . . ?
Fe1 C9 H9 126.2 . . ?
C8 C9 Fe1 69.9(5) . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.2(9) . . ?
C10 C9 Fe1 69.7(5) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 127.2 . . ?
C8JA C10 Fe1 70.3(5) . . ?
C8JA C10 H10 125.1 . . ?
C9 C10 Fe1 69.0(5) . . ?
C9 C10 C8JA 109.8(9) . . ?
C9 C10 H10 125.1 . . ?
Fe2 C11 Lu1 86.9(3) . . ?
Fe2 C11 Li1 152.2(6) . . ?
C12 C11 Lu1 116.1(6) . . ?
C12 C11 Fe2 67.7(5) . . ?
C12 C11 C15 102.8(8) . . ?
C12 C11 Li1 134.9(8) . . ?
C15 C11 Lu1 120.8(6) . . ?
C15 C11 Fe2 68.0(5) . . ?
C15 C11 Li1 112.0(8) . . ?
Li1 C11 Lu1 69.0(5) . . ?
Fe2 C12 H12 126.4 . . ?
C11 C12 Fe2 71.4(5) . . ?
C11 C12 H12 123.8 . . ?
C13 C12 Fe2 70.1(5) . . ?
C13 C12 C11 112.5(9) . . ?
C13 C12 H12 123.8 . . ?
Fe2 C13 H13 126.4 . . ?
C12 C13 Fe2 69.2(5) . . ?
C12 C13 H13 126.6 . . ?
C12 C13 C14 106.8(9) . . ?
C14 C13 Fe2 69.4(6) . . ?
C14 C13 H13 126.6 . . ?
Fe2 C14 H14 125.9 . . ?
C13 C14 Fe2 69.8(5) . . ?
C13 C14 H14 126.4 . . ?
C13 C14 C15 107.2(8) . . ?
C15 C14 Fe2 69.4(5) . . ?
C15 C14 H14 126.4 . . ?
Fe2 C15 H15 127.0 . . ?
C11 C15 Fe2 70.9(5) . . ?
C11 C15 H15 124.6 . . ?
C14 C15 Fe2 69.2(5) . . ?
C14 C15 C11 110.8(9) . . ?
C14 C15 H15 124.6 . . ?
Fe2 C16 Lu1 86.9(3) . . ?
Fe2 C16 Li2 151.6(6) . . ?
C17 C16 Lu1 119.0(6) . . ?
C17 C16 Fe2 67.7(5) . . ?
C17 C16 C20 103.2(7) . . ?
C17 C16 Li2 109.8(7) . . ?
C20 C16 Lu1 117.4(6) . . ?
C20 C16 Fe2 67.8(5) . . ?
C20 C16 Li2 136.6(8) . . ?
Li2 C16 Lu1 69.4(5) . . ?
Fe2 C17 H17 126.5 . . ?
C16 C17 Fe2 71.4(5) . . ?
C16 C17 H17 124.3 . . ?
C18 C17 Fe2 69.5(5) . . ?
C18 C17 C16 111.5(8) . . ?
C18 C17 H17 124.3 . . ?
Fe2 C18 H18 126.0 . . ?
C0AA C18 Fe2 69.6(5) . . ?
C0AA C18 C17 106.8(8) . . ?
C0AA C18 H18 126.6 . . ?
C17 C18 Fe2 69.4(5) . . ?
C17 C18 H18 126.6 . . ?
Fe2 C20 H20 126.7 . . ?
C0AA C20 Fe2 69.4(5) . . ?
C0AA C20 C16 111.0(8) . . ?
C0AA C20 H20 124.5 . . ?
C16 C20 Fe2 71.0(5) . . ?
C16 C20 H20 124.5 . . ?
Fe3 C21 Lu1 88.8(3) . . ?
Fe3 C21 Li1 152.3(6) . . ?
C22 C21 Lu1 113.7(6) . . ?
C22 C21 Fe3 68.1(5) . . ?
C22 C21 C25 103.9(9) . . ?
C22 C21 Li1 134.5(8) . . ?
C25 C21 Lu1 123.5(7) . . ?
C25 C21 Fe3 67.5(5) . . ?
C25 C21 Li1 111.7(9) . . ?
Li1 C21 Lu1 68.2(5) . . ?
Fe3 C22 H22 126.9 . . ?
C21 C22 Fe3 70.8(5) . . ?
C21 C22 H22 124.6 . . ?
C23 C22 Fe3 69.4(6) . . ?
C23 C22 C21 110.9(11) . . ?
C23 C22 H22 124.6 . . ?
Fe3 C23 H23 126.4 . . ?
C22 C23 Fe3 69.7(6) . . ?
C22 C23 H23 126.6 . . ?
C22 C23 C24 106.7(10) . . ?
C24 C23 Fe3 68.9(6) . . ?
C24 C23 H23 126.6 . . ?
Fe3 C24 H24 126.0 . . ?
C23 C24 Fe3 69.9(6) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 Fe3 69.7(6) . . ?
C25 C24 C23 108.0(10) . . ?
C25 C24 H24 126.0 . . ?
Fe3 C25 H25 126.2 . . ?
C21 C25 Fe3 71.2(5) . . ?
C21 C25 H25 124.7 . . ?
C24 C25 Fe3 69.4(6) . . ?
C24 C25 C21 110.5(11) . . ?
C24 C25 H25 124.7 . . ?
Fe3 C26 Lu1 88.9(3) . . ?
Fe3 C26 Li2 151.2(6) . . ?
C27 C26 Lu1 120.8(7) . . ?
C27 C26 Fe3 67.8(5) . . ?
C27 C26 Li2 107.4(8) . . ?
C30 C26 Lu1 117.2(7) . . ?
C30 C26 Fe3 68.4(5) . . ?
C30 C26 C27 103.8(9) . . ?
C30 C26 Li2 137.6(8) . . ?
Li2 C26 Lu1 68.8(5) . . ?
Fe3 C27 H27 126.0 . . ?
C26 C27 Fe3 71.2(5) . . ?
C26 C27 H27 124.7 . . ?
C28 C27 Fe3 69.8(6) . . ?
C28 C27 C26 110.7(10) . . ?
C28 C27 H27 124.7 . . ?
Fe3 C28 H28 126.7 . . ?
C27 C28 Fe3 68.9(5) . . ?
C27 C28 H28 126.4 . . ?
C29 C28 Fe3 69.6(6) . . ?
C29 C28 C27 107.2(10) . . ?
C29 C28 H28 126.4 . . ?
Fe3 C29 H29 125.7 . . ?
C28 C29 Fe3 69.8(6) . . ?
C28 C29 H29 126.4 . . ?
C28 C29 C30 107.2(9) . . ?
C30 C29 Fe3 69.6(6) . . ?
C30 C29 H29 126.4 . . ?
Fe3 C30 H30 127.1 . . ?
C26 C30 Fe3 70.8(5) . . ?
C26 C30 H30 124.4 . . ?
C29 C30 Fe3 69.4(6) . . ?
C29 C30 C26 111.2(10) . . ?
C29 C30 H30 124.4 . . ?
O1 C31 H31A 110.9 . . ?
O1 C31 H31B 110.9 . . ?
O1 C31 C32 104.4(10) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
C31 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
C31 C32 C33 104.0(11) . . ?
H32A C32 H32B 109.0 . . ?
C33 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C32 C33 H33A 110.8 . . ?
C32 C33 H33B 110.8 . . ?
H33A C33 H33B 108.8 . . ?
C34 C33 C32 104.9(11) . . ?
C34 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
O1 C34 C33 105.2(10) . . ?
O1 C34 H34A 110.7 . . ?
O1 C34 H34B 110.7 . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
O2 C35 H35A 110.4 . . ?
O2 C35 H35B 110.4 . . ?
O2 C35 C36 106.8(9) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C35 C36 H36A 111.2 . . ?
C35 C36 H36B 111.2 . . ?
C35 C36 C37 103.0(9) . . ?
H36A C36 H36B 109.1 . . ?
C37 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C36 C37 H37A 111.4 . . ?
C36 C37 H37B 111.4 . . ?
H37A C37 H37B 109.3 . . ?
C38 C37 C36 101.7(10) . . ?
C38 C37 H37A 111.4 . . ?
C38 C37 H37B 111.4 . . ?
O2 C38 C37 104.9(8) . . ?
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 Lu1 169.3(10) . . ?
O1 Li1 C1 108.6(10) . . ?
O1 Li1 C11 125.7(9) . . ?
O1 Li1 C21 122.8(9) . . ?
C1 Li1 Lu1 60.9(4) . . ?
C1 Li1 C21 98.8(7) . . ?
C11 Li1 Lu1 61.1(5) . . ?
C11 Li1 C1 98.8(7) . . ?
C11 Li1 C21 96.9(8) . . ?
C21 Li1 Lu1 60.4(4) . . ?
O2 Li2 Lu1 166.7(9) . . ?
O2 Li2 C8JA 110.4(9) . . ?
O2 Li2 C16 132.2(9) . . ?
O2 Li2 C26 114.5(9) . . ?
C8JA Li2 Lu1 60.2(4) . . ?
C16 Li2 Lu1 60.6(4) . . ?
C16 Li2 C8JA 97.4(7) . . ?
C16 Li2 C26 98.6(7) . . ?
C26 Li2 Lu1 60.9(4) . . ?
C26 Li2 C8JA 97.8(7) . . ?
Fe5 Lu2 Fe4 120.43(4) . . ?
Fe6 Lu2 Fe4 119.70(4) . . ?
Fe6 Lu2 Fe5 119.86(3) . . ?
C39 Lu2 Fe4 40.7(2) . . ?
C39 Lu2 Fe5 121.2(2) . . ?
C39 Lu2 Fe6 104.5(2) . . ?
C39 Lu2 C44 81.1(3) . . ?
C39 Lu2 C49 85.7(3) . . ?
C39 Lu2 C59 83.3(3) . . ?
C39 Lu2 C64 118.7(3) . . ?
C39 Lu2 Li3 51.4(4) . . ?
C39 Lu2 Li4 128.4(5) . . ?
C44 Lu2 Fe4 40.4(2) . . ?
C44 Lu2 Fe5 103.7(2) . . ?
C44 Lu2 Fe6 121.2(2) . . ?
C44 Lu2 Li3 129.6(4) . . ?
C44 Lu2 Li4 50.3(5) . . ?
C49 Lu2 Fe4 106.9(2) . . ?
C49 Lu2 Fe5 40.59(19) . . ?
C49 Lu2 Fe6 118.8(2) . . ?
C49 Lu2 C44 120.0(3) . . ?
C49 Lu2 C59 82.9(3) . . ?
C49 Lu2 Li3 50.1(4) . . ?
C49 Lu2 Li4 130.2(5) . . ?
C54 Lu2 Fe4 119.3(2) . . ?
C54 Lu2 Fe5 40.27(19) . . ?
C54 Lu2 Fe6 105.5(2) . . ?
C54 Lu2 C39 150.0(3) . . ?
C54 Lu2 C44 82.6(3) . . ?
C54 Lu2 C49 80.9(3) . . ?
C54 Lu2 C59 121.0(3) . . ?
C54 Lu2 C64 84.4(3) . . ?
C54 Lu2 Li3 129.2(4) . . ?
C54 Lu2 Li4 51.1(5) . . ?
C59 Lu2 Fe4 119.7(2) . . ?
C59 Lu2 Fe5 105.4(2) . . ?
C59 Lu2 Fe6 40.94(17) . . ?
C59 Lu2 C44 150.9(3) . . ?
C59 Lu2 Li3 50.2(4) . . ?
C59 Lu2 Li4 129.7(4) . . ?
C64 Lu2 Fe4 103.75(19) . . ?
C64 Lu2 Fe5 120.11(19) . . ?
C64 Lu2 Fe6 41.00(18) . . ?
C64 Lu2 C44 84.2(3) . . ?
C64 Lu2 C49 149.3(3) . . ?
C64 Lu2 C59 81.9(2) . . ?
C64 Lu2 Li3 129.9(4) . . ?
C64 Lu2 Li4 49.9(5) . . ?
Li3 Lu2 Fe4 90.8(4) . . ?
Li3 Lu2 Fe5 89.9(4) . . ?
Li3 Lu2 Fe6 90.2(4) . . ?
Li3 Lu2 Li4 179.7(7) . . ?
Li4 Lu2 Fe4 89.0(4) . . ?
Li4 Lu2 Fe5 90.4(4) . . ?
Li4 Lu2 Fe6 89.7(4) . . ?
C39 Fe4 Lu2 50.6(2) . . ?
C40 Fe4 Lu2 74.5(3) . . ?
C40 Fe4 C39 41.3(4) . . ?
C40 Fe4 C41 40.4(4) . . ?
C40 Fe4 C44 115.7(4) . . ?
C40 Fe4 C47 166.8(5) . . ?
C40 Fe4 C48 150.9(4) . . ?
C41 Fe4 Lu2 114.5(3) . . ?
C41 Fe4 C39 70.4(4) . . ?
C41 Fe4 C44 150.8(5) . . ?
C42 Fe4 Lu2 119.6(3) . . ?
C42 Fe4 C39 70.2(4) . . ?
C42 Fe4 C40 67.6(5) . . ?
C42 Fe4 C41 40.6(6) . . ?
C42 Fe4 C44 164.4(5) . . ?
C42 Fe4 C47 109.9(5) . . ?
C42 Fe4 C48 129.3(6) . . ?
C43 Fe4 Lu2 81.6(3) . . ?
C43 Fe4 C39 41.2(4) . . ?
C43 Fe4 C40 67.5(5) . . ?
C43 Fe4 C41 69.0(5) . . ?
C43 Fe4 C42 41.3(5) . . ?
C43 Fe4 C44 124.2(4) . . ?
C43 Fe4 C45 161.9(4) . . ?
C43 Fe4 C46 154.8(5) . . ?
C43 Fe4 C47 119.8(6) . . ?
C43 Fe4 C48 108.1(5) . . ?
C44 Fe4 Lu2 51.2(3) . . ?
C44 Fe4 C39 101.8(3) . . ?
C45 Fe4 Lu2 80.3(3) . . ?
C45 Fe4 C39 123.4(4) . . ?
C45 Fe4 C40 107.3(5) . . ?
C45 Fe4 C41 119.2(5) . . ?
C45 Fe4 C42 154.7(6) . . ?
C45 Fe4 C44 40.8(4) . . ?
C45 Fe4 C46 41.6(5) . . ?
C45 Fe4 C47 69.1(6) . . ?
C45 Fe4 C48 67.4(5) . . ?
C46 Fe4 Lu2 119.3(3) . . ?
C46 Fe4 C39 163.8(5) . . ?
C46 Fe4 C40 128.7(6) . . ?
C46 Fe4 C41 109.6(5) . . ?
C46 Fe4 C42 121.1(5) . . ?
C46 Fe4 C44 69.9(4) . . ?
C46 Fe4 C47 40.4(6) . . ?
C46 Fe4 C48 67.5(5) . . ?
C47 Fe4 Lu2 116.3(3) . . ?
C47 Fe4 C39 151.5(6) . . ?
C47 Fe4 C41 129.2(5) . . ?
C47 Fe4 C44 70.4(4) . . ?
C47 Fe4 C48 40.7(5) . . ?
C48 Fe4 Lu2 76.4(3) . . ?
C48 Fe4 C39 116.0(4) . . ?
C48 Fe4 C41 167.4(4) . . ?
C48 Fe4 C44 41.1(4) . . ?
C49 Fe5 Lu2 51.0(2) . . ?
C50 Fe5 Lu2 77.7(3) . . ?
C50 Fe5 C49 40.8(4) . . ?
C50 Fe5 C51 40.9(4) . . ?
C50 Fe5 C54 119.5(4) . . ?
C50 Fe5 C56 124.8(4) . . ?
C51 Fe5 Lu2 117.4(3) . . ?
C51 Fe5 C49 70.3(4) . . ?
C51 Fe5 C54 157.0(4) . . ?
C52 Fe5 Lu2 118.4(3) . . ?
C52 Fe5 C49 70.3(4) . . ?
C52 Fe5 C50 68.0(5) . . ?
C52 Fe5 C51 40.7(5) . . ?
C52 Fe5 C54 158.4(4) . . ?
C52 Fe5 C56 123.8(4) . . ?
C53 Fe5 Lu2 79.3(3) . . ?
C53 Fe5 C49 41.3(4) . . ?
C53 Fe5 C50 67.1(4) . . ?
C53 Fe5 C51 68.2(4) . . ?
C53 Fe5 C52 40.8(4) . . ?
C53 Fe5 C54 120.5(4) . . ?
C53 Fe5 C56 159.6(4) . . ?
C53 Fe5 C57 123.1(4) . . ?
C54 Fe5 Lu2 50.6(2) . . ?
C54 Fe5 C49 101.7(3) . . ?
C55 Fe5 Lu2 78.3(2) . . ?
C55 Fe5 C49 120.5(4) . . ?
C55 Fe5 C50 108.2(4) . . ?
C55 Fe5 C51 123.5(4) . . ?
C55 Fe5 C52 160.0(4) . . ?
C55 Fe5 C53 157.6(4) . . ?
C55 Fe5 C54 41.1(3) . . ?
C55 Fe5 C56 41.0(4) . . ?
C55 Fe5 C57 68.3(4) . . ?
C56 Fe5 Lu2 117.8(3) . . ?
C56 Fe5 C49 158.5(4) . . ?
C56 Fe5 C51 108.8(4) . . ?
C56 Fe5 C54 70.6(3) . . ?
C57 Fe5 Lu2 117.6(3) . . ?
C57 Fe5 C49 156.8(4) . . ?
C57 Fe5 C50 161.8(4) . . ?
C57 Fe5 C51 125.1(4) . . ?
C57 Fe5 C52 108.9(4) . . ?
C57 Fe5 C54 70.4(3) . . ?
C57 Fe5 C56 40.9(4) . . ?
C58 Fe5 Lu2 78.1(2) . . ?
C58 Fe5 C49 119.2(4) . . ?
C58 Fe5 C50 155.8(4) . . ?
C58 Fe5 C51 161.3(4) . . ?
C58 Fe5 C52 124.2(5) . . ?
C58 Fe5 C53 107.3(4) . . ?
C58 Fe5 C54 41.3(4) . . ?
C58 Fe5 C55 67.5(4) . . ?
C58 Fe5 C56 68.7(4) . . ?
C58 Fe5 C57 41.0(4) . . ?
C59 Fe6 Lu2 51.7(2) . . ?
C59 Fe6 C64 103.0(3) . . ?
C60 Fe6 Lu2 80.0(2) . . ?
C60 Fe6 C59 41.3(3) . . ?
C60 Fe6 C61 41.3(4) . . ?
C60 Fe6 C62 68.6(4) . . ?
C60 Fe6 C63 67.6(4) . . ?
C60 Fe6 C64 121.3(3) . . ?
C60 Fe6 C65 107.8(4) . . ?
C60 Fe6 C66 122.8(4) . . ?
C60 Fe6 C67 158.8(4) . . ?
C60 Fe6 C68 158.5(3) . . ?
C61 Fe6 Lu2 119.5(3) . . ?
C61 Fe6 C59 70.6(3) . . ?
C61 Fe6 C64 159.3(4) . . ?
C61 Fe6 C67 122.3(4) . . ?
C62 Fe6 Lu2 117.7(3) . . ?
C62 Fe6 C59 70.2(3) . . ?
C62 Fe6 C61 40.8(4) . . ?
C62 Fe6 C63 40.8(3) . . ?
C62 Fe6 C64 157.0(4) . . ?
C62 Fe6 C65 161.2(4) . . ?
C62 Fe6 C66 124.1(4) . . ?
C62 Fe6 C67 107.9(4) . . ?
C62 Fe6 C68 122.9(4) . . ?
C63 Fe6 Lu2 77.9(2) . . ?
C63 Fe6 C59 41.0(3) . . ?
C63 Fe6 C61 68.5(4) . . ?
C63 Fe6 C64 120.2(3) . . ?
C63 Fe6 C66 160.8(4) . . ?
C63 Fe6 C67 124.3(4) . . ?
C64 Fe6 Lu2 51.3(2) . . ?
C65 Fe6 Lu2 78.6(3) . . ?
C65 Fe6 C59 120.1(3) . . ?
C65 Fe6 C61 124.4(4) . . ?
C65 Fe6 C63 156.5(4) . . ?
C65 Fe6 C64 40.8(3) . . ?
C65 Fe6 C66 41.2(4) . . ?
C65 Fe6 C67 68.4(4) . . ?
C65 Fe6 C68 67.2(3) . . ?
C66 Fe6 Lu2 118.2(3) . . ?
C66 Fe6 C59 157.4(4) . . ?
C66 Fe6 C61 107.7(4) . . ?
C66 Fe6 C64 70.2(3) . . ?
C66 Fe6 C67 40.5(4) . . ?
C67 Fe6 Lu2 118.1(3) . . ?
C67 Fe6 C59 159.1(4) . . ?
C67 Fe6 C64 70.3(3) . . ?
C68 Fe6 Lu2 78.5(2) . . ?
C68 Fe6 C59 121.4(3) . . ?
C68 Fe6 C61 158.8(4) . . ?
C68 Fe6 C63 108.1(4) . . ?
C68 Fe6 C64 41.0(3) . . ?
C68 Fe6 C66 68.2(3) . . ?
C68 Fe6 C67 41.1(4) . . ?
C69 O3 C72 106.2(12) . . ?
C69 O3 Li3 119.6(12) . . ?
C72 O3 Li3 119.0(10) . . ?
C73 O4 C76 105.6(8) . . ?
C73 O4 Li4 125.0(9) . . ?
C76 O4 Li4 115.7(8) . . ?
Fe4 C39 Lu2 88.7(3) . . ?
Fe4 C39 Li3 151.6(6) . . ?
C40 C39 Lu2 111.9(6) . . ?
C40 C39 Fe4 67.4(5) . . ?
C40 C39 Li3 135.8(8) . . ?
C43 C39 Lu2 126.1(7) . . ?
C43 C39 Fe4 67.0(6) . . ?
C43 C39 C40 102.1(9) . . ?
C43 C39 Li3 112.5(9) . . ?
Li3 C39 Lu2 68.5(5) . . ?
Fe4 C40 H40 126.5 . . ?
C39 C40 Fe4 71.3(5) . . ?
C39 C40 H40 123.7 . . ?
C41 C40 Fe4 70.2(6) . . ?
C41 C40 C39 112.7(10) . . ?
C41 C40 H40 123.7 . . ?
Fe4 C41 H41 126.1 . . ?
C40 C41 Fe4 69.4(6) . . ?
C40 C41 H41 126.8 . . ?
C40 C41 C42 106.4(10) . . ?
C42 C41 Fe4 69.3(6) . . ?
C42 C41 H41 126.8 . . ?
Fe4 C42 H42 126.5 . . ?
C41 C42 Fe4 70.1(6) . . ?
C41 C42 H42 126.0 . . ?
C41 C42 C43 108.0(9) . . ?
C43 C42 Fe4 68.9(6) . . ?
C43 C42 H42 126.0 . . ?
Fe4 C43 H43 125.5 . . ?
C39 C43 Fe4 71.8(6) . . ?
C39 C43 H43 124.6 . . ?
C42 C43 Fe4 69.8(7) . . ?
C42 C43 C39 110.9(11) . . ?
C42 C43 H43 124.6 . . ?
Fe4 C44 Lu2 88.4(3) . . ?
Fe4 C44 Li4 149.9(7) . . ?
C45 C44 Lu2 123.0(7) . . ?
C45 C44 Fe4 67.8(5) . . ?
C45 C44 C48 103.5(9) . . ?
C45 C44 Li4 107.6(9) . . ?
C48 C44 Lu2 114.7(7) . . ?
C48 C44 Fe4 68.3(5) . . ?
C48 C44 Li4 138.5(9) . . ?
Li4 C44 Lu2 68.9(5) . . ?
Fe4 C45 H45 125.8 . . ?
C44 C45 Fe4 71.4(6) . . ?
C44 C45 H45 124.9 . . ?
C44 C45 C46 110.1(12) . . ?
C46 C45 Fe4 69.5(7) . . ?
C46 C45 H45 124.9 . . ?
Fe4 C46 H46 126.8 . . ?
C45 C46 Fe4 68.9(6) . . ?
C45 C46 H46 125.9 . . ?
C47 C46 Fe4 69.9(7) . . ?
C47 C46 C45 108.1(11) . . ?
C47 C46 H46 125.9 . . ?
Fe4 C47 H47 125.3 . . ?
C46 C47 Fe4 69.7(7) . . ?
C46 C47 H47 126.7 . . ?
C46 C47 C48 106.6(11) . . ?
C48 C47 Fe4 69.9(6) . . ?
C48 C47 H47 126.7 . . ?
Fe4 C48 H48 127.5 . . ?
C44 C48 Fe4 70.6(6) . . ?
C44 C48 H48 124.2 . . ?
C47 C48 Fe4 69.4(7) . . ?
C47 C48 C44 111.7(11) . . ?
C47 C48 H48 124.2 . . ?
Fe5 C49 Lu2 88.4(3) . . ?
Fe5 C49 Li3 153.7(6) . . ?
C50 C49 Lu2 118.1(7) . . ?
C50 C49 Fe5 68.1(5) . . ?
C50 C49 C53 102.5(8) . . ?
C50 C49 Li3 134.0(9) . . ?
C53 C49 Lu2 120.5(6) . . ?
C53 C49 Fe5 67.7(5) . . ?
C53 C49 Li3 111.7(8) . . ?
Li3 C49 Lu2 69.0(5) . . ?
Fe5 C50 H50 126.8 . . ?
C49 C50 Fe5 71.1(5) . . ?
C49 C50 H50 123.9 . . ?
C51 C50 Fe5 69.9(5) . . ?
C51 C50 C49 112.1(9) . . ?
C51 C50 H50 123.9 . . ?
Fe5 C51 H51 126.3 . . ?
C50 C51 Fe5 69.3(5) . . ?
C50 C51 H51 126.8 . . ?
C52 C51 Fe5 69.2(5) . . ?
C52 C51 C50 106.4(9) . . ?
C52 C51 H51 126.8 . . ?
Fe5 C52 H52 125.7 . . ?
C51 C52 Fe5 70.1(6) . . ?
C51 C52 H52 126.2 . . ?
C53 C52 Fe5 69.5(5) . . ?
C53 C52 C51 107.6(9) . . ?
C53 C52 H52 126.2 . . ?
Fe5 C53 H53 126.5 . . ?
C49 C53 Fe5 71.1(5) . . ?
C49 C53 H53 124.3 . . ?
C52 C53 Fe5 69.7(5) . . ?
C52 C53 C49 111.4(9) . . ?
C52 C53 H53 124.3 . . ?
Fe5 C54 Lu2 89.1(3) . . ?
Fe5 C54 Li4 153.8(7) . . ?
C55 C54 Lu2 119.8(6) . . ?
C55 C54 Fe5 68.2(5) . . ?
C55 C54 C58 103.1(7) . . ?
C55 C54 Li4 109.4(8) . . ?
C58 C54 Lu2 119.2(6) . . ?
C58 C54 Fe5 68.1(5) . . ?
C58 C54 Li4 135.0(8) . . ?
Li4 C54 Lu2 69.1(5) . . ?
Fe5 C55 H55 127.1 . . ?
C54 C55 Fe5 70.6(5) . . ?
C54 C55 H55 124.2 . . ?
C56 C55 Fe5 69.7(5) . . ?
C56 C55 C54 111.7(8) . . ?
C56 C55 H55 124.2 . . ?
Fe5 C56 H56 126.2 . . ?
C55 C56 Fe5 69.2(5) . . ?
C55 C56 H56 126.8 . . ?
C57 C56 Fe5 69.3(5) . . ?
C57 C56 C55 106.5(8) . . ?
C57 C56 H56 126.8 . . ?
Fe5 C57 H57 126.2 . . ?
C56 C57 Fe5 69.8(5) . . ?
C56 C57 H57 126.2 . . ?
C56 C57 C58 107.7(8) . . ?
C58 C57 Fe5 69.4(5) . . ?
C58 C57 H57 126.2 . . ?
Fe5 C58 H58 126.8 . . ?
C54 C58 Fe5 70.7(5) . . ?
C54 C58 H58 124.5 . . ?
C57 C58 Fe5 69.6(5) . . ?
C57 C58 C54 111.0(9) . . ?
C57 C58 H58 124.5 . . ?
Fe6 C59 Lu2 87.4(3) . . ?
Fe6 C59 Li3 152.2(6) . . ?
C60 C59 Lu2 120.2(6) . . ?
C60 C59 Fe6 67.6(4) . . ?
C60 C59 Li3 111.5(7) . . ?
C63 C59 Lu2 116.6(5) . . ?
C63 C59 Fe6 67.9(5) . . ?
C63 C59 C60 103.0(7) . . ?
C63 C59 Li3 135.1(8) . . ?
Li3 C59 Lu2 68.9(5) . . ?
Fe6 C60 H60 126.3 . . ?
C59 C60 Fe6 71.1(4) . . ?
C59 C60 H60 124.4 . . ?
C61 C60 Fe6 69.8(5) . . ?
C61 C60 C59 111.2(8) . . ?
C61 C60 H60 124.4 . . ?
Fe6 C61 H61 126.7 . . ?
C60 C61 Fe6 68.9(5) . . ?
C60 C61 H61 126.8 . . ?
C62 C61 Fe6 69.2(5) . . ?
C62 C61 C60 106.5(8) . . ?
C62 C61 H61 126.8 . . ?
Fe6 C62 H62 125.8 . . ?
C61 C62 Fe6 69.9(5) . . ?
C61 C62 H62 126.1 . . ?
C63 C62 Fe6 69.7(5) . . ?
C63 C62 C61 107.7(8) . . ?
C63 C62 H62 126.1 . . ?
Fe6 C63 H63 126.9 . . ?
C59 C63 Fe6 71.1(5) . . ?
C59 C63 H63 124.2 . . ?
C62 C63 Fe6 69.4(5) . . ?
C62 C63 C59 111.6(8) . . ?
C62 C63 H63 124.2 . . ?
Fe6 C64 Lu2 87.7(3) . . ?
Fe6 C64 Li4 152.2(7) . . ?
C65 C64 Lu2 118.8(5) . . ?
C65 C64 Fe6 67.8(4) . . ?
C65 C64 C68 103.0(7) . . ?
C65 C64 Li4 137.1(8) . . ?
C68 C64 Lu2 118.5(6) . . ?
C68 C64 Fe6 67.8(4) . . ?
C68 C64 Li4 108.3(7) . . ?
Li4 C64 Lu2 69.6(5) . . ?
Fe6 C65 H65 126.4 . . ?
C64 C65 Fe6 71.3(5) . . ?
C64 C65 H65 124.3 . . ?
C66 C65 Fe6 69.6(5) . . ?
C66 C65 C64 111.4(8) . . ?
C66 C65 H65 124.3 . . ?
Fe6 C66 H66 126.1 . . ?
C65 C66 Fe6 69.2(5) . . ?
C65 C66 H66 126.4 . . ?
C67 C66 Fe6 69.8(5) . . ?
C67 C66 C65 107.2(7) . . ?
C67 C66 H66 126.4 . . ?
Fe6 C67 H67 126.2 . . ?
C66 C67 Fe6 69.6(5) . . ?
C66 C67 H67 126.6 . . ?
C66 C67 C68 106.9(7) . . ?
C68 C67 Fe6 69.2(5) . . ?
C68 C67 H67 126.6 . . ?
Fe6 C68 H68 126.5 . . ?
C64 C68 Fe6 71.2(4) . . ?
C64 C68 H68 124.2 . . ?
C67 C68 Fe6 69.7(5) . . ?
C67 C68 C64 111.5(7) . . ?
C67 C68 H68 124.2 . . ?
O3 C69 H69A 110.8 . . ?
O3 C69 H69B 110.8 . . ?
O3 C69 C70 104.6(14) . . ?
H69A C69 H69B 108.9 . . ?
C70 C69 H69A 110.8 . . ?
C70 C69 H69B 110.8 . . ?
C69 C70 H70A 110.2 . . ?
C69 C70 H70B 110.2 . . ?
H70A C70 H70B 108.5 . . ?
C71 C70 C69 107.5(16) . . ?
C71 C70 H70A 110.2 . . ?
C71 C70 H70B 110.2 . . ?
C70 C71 H71A 111.3 . . ?
C70 C71 H71B 111.3 . . ?
C70 C71 C72 102.1(15) . . ?
H71A C71 H71B 109.2 . . ?
C72 C71 H71A 111.3 . . ?
C72 C71 H71B 111.3 . . ?
O3 C72 C71 104.6(14) . . ?
O3 C72 H72A 110.8 . . ?
O3 C72 H72B 110.8 . . ?
C71 C72 H72A 110.8 . . ?
C71 C72 H72B 110.8 . . ?
H72A C72 H72B 108.9 . . ?
O4 C73 H73A 110.1 . . ?
O4 C73 H73B 110.1 . . ?
O4 C73 C74 107.9(10) . . ?
H73A C73 H73B 108.4 . . ?
C74 C73 H73A 110.1 . . ?
C74 C73 H73B 110.1 . . ?
C73 C74 H74A 110.8 . . ?
C73 C74 H74B 110.8 . . ?
C73 C74 C75 104.9(10) . . ?
H74A C74 H74B 108.9 . . ?
C75 C74 H74A 110.8 . . ?
C75 C74 H74B 110.8 . . ?
C74 C75 H75A 110.9 . . ?
C74 C75 H75B 110.9 . . ?
H75A C75 H75B 108.9 . . ?
C76 C75 C74 104.2(10) . . ?
C76 C75 H75A 110.9 . . ?
C76 C75 H75B 110.9 . . ?
O4 C76 C75 105.1(8) . . ?
O4 C76 H76A 110.7 . . ?
O4 C76 H76B 110.7 . . ?
C75 C76 H76A 110.7 . . ?
C75 C76 H76B 110.7 . . ?
H76A C76 H76B 108.8 . . ?
O3 Li3 Lu2 167.7(10) . . ?
O3 Li3 C39 120.1(9) . . ?
O3 Li3 C49 108.2(9) . . ?
O3 Li3 C59 129.2(9) . . ?
C39 Li3 Lu2 60.1(5) . . ?
C49 Li3 Lu2 60.9(5) . . ?
C49 Li3 C39 99.6(8) . . ?
C49 Li3 C59 97.8(7) . . ?
C59 Li3 Lu2 61.0(5) . . ?
C59 Li3 C39 96.6(8) . . ?
O4 Li4 Lu2 165.3(10) . . ?
O4 Li4 C44 132.0(10) . . ?
O4 Li4 C54 107.9(10) . . ?
O4 Li4 C64 117.2(10) . . ?
C44 Li4 Lu2 60.8(5) . . ?
C44 Li4 C54 95.6(8) . . ?
C54 Li4 Lu2 59.8(5) . . ?
C64 Li4 Lu2 60.5(5) . . ?
C64 Li4 C44 99.3(9) . . ?
C64 Li4 C54 98.1(8) . . ?
Fe7 Lu3 Fe9 119.62(4) . . ?
Fe8 Lu3 Fe7 120.36(4) . . ?
Fe8 Lu3 Fe9 120.00(4) . . ?
C77 Lu3 Fe7 40.5(2) . . ?
C77 Lu3 Fe8 118.2(2) . . ?
C77 Lu3 Fe9 107.7(2) . . ?
C77 Lu3 C82 80.8(3) . . ?
C77 Lu3 C87 83.3(3) . . ?
C77 Lu3 C92 147.5(3) . . ?
C77 Lu3 C97 84.7(3) . . ?
C77 Lu3 Li5 50.3(5) . . ?
C77 Lu3 Li6 129.8(4) . . ?
C82 Lu3 Fe7 40.33(19) . . ?
C82 Lu3 Fe8 105.9(2) . . ?
C82 Lu3 Fe9 118.2(2) . . ?
C82 Lu3 C87 123.0(3) . . ?
C82 Lu3 Li5 129.8(5) . . ?
C82 Lu3 Li6 50.5(4) . . ?
C87 Lu3 Fe7 107.3(2) . . ?
C87 Lu3 Fe8 40.80(19) . . ?
C87 Lu3 Fe9 118.8(2) . . ?
C87 Lu3 Li5 50.1(5) . . ?
C87 Lu3 Li6 130.1(4) . . ?
C92 Lu3 Fe7 119.2(2) . . ?
C92 Lu3 Fe8 40.84(18) . . ?
C92 Lu3 Fe9 104.8(2) . . ?
C92 Lu3 C82 83.6(3) . . ?
C92 Lu3 C87 81.6(3) . . ?
C92 Lu3 Li5 130.2(5) . . ?
C92 Lu3 Li6 50.0(4) . . ?
C97 Lu3 Fe7 118.7(2) . . ?
C97 Lu3 Fe8 107.6(2) . . ?
C97 Lu3 Fe9 39.8(2) . . ?
C97 Lu3 C82 146.5(3) . . ?
C97 Lu3 C87 84.7(3) . . ?
C97 Lu3 C92 122.1(3) . . ?
C97 Lu3 Li5 51.8(5) . . ?
C97 Lu3 Li6 127.8(5) . . ?
C102 Lu3 Fe7 104.7(2) . . ?
C102 Lu3 Fe8 119.7(2) . . ?
C102 Lu3 Fe9 39.6(2) . . ?
C102 Lu3 C77 122.1(3) . . ?
C102 Lu3 C82 83.1(3) . . ?
C102 Lu3 C87 148.0(3) . . ?
C102 Lu3 C92 83.7(3) . . ?
C102 Lu3 C97 79.3(3) . . ?
C102 Lu3 Li5 129.4(4) . . ?
C102 Lu3 Li6 50.2(5) . . ?
Li5 Lu3 Fe7 90.3(5) . . ?
Li5 Lu3 Fe8 90.3(4) . . ?
Li5 Lu3 Fe9 90.9(4) . . ?
Li5 Lu3 Li6 179.6(6) . . ?
Li6 Lu3 Fe7 89.9(4) . . ?
Li6 Lu3 Fe8 89.9(4) . . ?
Li6 Lu3 Fe9 88.7(4) . . ?
C77 Fe7 Lu3 51.0(2) . . ?
C78 Fe7 Lu3 77.6(3) . . ?
C78 Fe7 C77 41.2(4) . . ?
C78 Fe7 C79 41.1(4) . . ?
C78 Fe7 C82 120.3(4) . . ?
C78 Fe7 C84 124.6(4) . . ?
C78 Fe7 C85 161.2(4) . . ?
C79 Fe7 Lu3 117.4(3) . . ?
C79 Fe7 C77 70.5(4) . . ?
C79 Fe7 C82 158.0(4) . . ?
C79 Fe7 C84 108.7(4) . . ?
C79 Fe7 C85 124.2(4) . . ?
C80 Fe7 Lu3 118.5(3) . . ?
C80 Fe7 C77 70.3(4) . . ?
C80 Fe7 C78 68.3(5) . . ?
C80 Fe7 C79 40.6(5) . . ?
C80 Fe7 C82 158.0(4) . . ?
C80 Fe7 C83 160.0(4) . . ?
C80 Fe7 C84 123.5(4) . . ?
C80 Fe7 C85 108.1(4) . . ?
C80 Fe7 C86 123.5(5) . . ?
C81 Fe7 Lu3 79.6(3) . . ?
C81 Fe7 C77 41.4(4) . . ?
C81 Fe7 C78 67.7(4) . . ?
C81 Fe7 C79 68.3(4) . . ?
C81 Fe7 C80 40.7(4) . . ?
C81 Fe7 C82 120.5(4) . . ?
C81 Fe7 C83 158.0(4) . . ?
C81 Fe7 C84 159.1(4) . . ?
C81 Fe7 C85 122.5(4) . . ?
C81 Fe7 C86 107.0(4) . . ?
C82 Fe7 Lu3 51.3(2) . . ?
C82 Fe7 C77 102.2(3) . . ?
C83 Fe7 Lu3 78.4(3) . . ?
C83 Fe7 C77 121.0(4) . . ?
C83 Fe7 C78 108.4(4) . . ?
C83 Fe7 C79 123.9(4) . . ?
C83 Fe7 C82 41.2(4) . . ?
C83 Fe7 C84 40.9(4) . . ?
C83 Fe7 C85 68.3(4) . . ?
C83 Fe7 C86 67.6(4) . . ?
C84 Fe7 Lu3 118.0(3) . . ?
C84 Fe7 C77 158.9(4) . . ?
C84 Fe7 C82 70.3(4) . . ?
C85 Fe7 Lu3 118.4(3) . . ?
C85 Fe7 C77 156.8(4) . . ?
C85 Fe7 C82 70.3(4) . . ?
C85 Fe7 C84 40.8(5) . . ?
C86 Fe7 Lu3 79.1(3) . . ?
C86 Fe7 C77 119.5(4) . . ?
C86 Fe7 C78 156.7(4) . . ?
C86 Fe7 C79 160.3(4) . . ?
C86 Fe7 C82 41.2(4) . . ?
C86 Fe7 C84 68.4(4) . . ?
C86 Fe7 C85 40.9(4) . . ?
C87 Fe8 Lu3 51.7(2) . . ?
C87 Fe8 C92 103.4(3) . . ?
C88 Fe8 Lu3 77.7(3) . . ?
C88 Fe8 C87 40.9(4) . . ?
C88 Fe8 C89 41.3(4) . . ?
C88 Fe8 C90 68.9(4) . . ?
C88 Fe8 C91 67.7(4) . . ?
C88 Fe8 C92 120.5(4) . . ?
C88 Fe8 C93 109.1(4) . . ?
C88 Fe8 C94 125.0(4) . . ?
C88 Fe8 C95 161.2(4) . . ?
C89 Fe8 Lu3 117.8(3) . . ?
C89 Fe8 C87 70.1(4) . . ?
C89 Fe8 C91 68.4(4) . . ?
C89 Fe8 C92 158.0(4) . . ?
C89 Fe8 C93 124.3(4) . . ?
C89 Fe8 C94 108.6(4) . . ?
C89 Fe8 C95 123.7(4) . . ?
C90 Fe8 Lu3 119.1(3) . . ?
C90 Fe8 C87 70.3(4) . . ?
C90 Fe8 C89 40.9(4) . . ?
C90 Fe8 C91 41.0(4) . . ?
C90 Fe8 C92 158.4(4) . . ?
C90 Fe8 C93 159.9(4) . . ?
C90 Fe8 C94 122.8(4) . . ?
C90 Fe8 C95 106.9(4) . . ?
C91 Fe8 Lu3 79.8(3) . . ?
C91 Fe8 C87 41.1(4) . . ?
C91 Fe8 C92 121.2(4) . . ?
C91 Fe8 C93 158.3(4) . . ?
C91 Fe8 C94 158.7(4) . . ?
C92 Fe8 Lu3 51.7(2) . . ?
C93 Fe8 Lu3 78.6(3) . . ?
C93 Fe8 C87 122.1(3) . . ?
C93 Fe8 C92 40.4(4) . . ?
C94 Fe8 Lu3 118.0(3) . . ?
C94 Fe8 C87 159.6(4) . . ?
C94 Fe8 C92 69.8(4) . . ?
C94 Fe8 C93 40.8(4) . . ?
C95 Fe8 Lu3 118.6(3) . . ?
C95 Fe8 C87 156.7(4) . . ?
C95 Fe8 C91 121.9(4) . . ?
C95 Fe8 C92 70.4(4) . . ?
C95 Fe8 C93 68.3(4) . . ?
C95 Fe8 C94 40.8(4) . . ?
C96 Fe8 Lu3 79.1(3) . . ?
C96 Fe8 C87 120.1(4) . . ?
C96 Fe8 C88 156.8(4) . . ?
C96 Fe8 C89 159.9(4) . . ?
C96 Fe8 C90 122.9(4) . . ?
C96 Fe8 C91 107.0(4) . . ?
C96 Fe8 C92 41.4(4) . . ?
C96 Fe8 C93 67.1(4) . . ?
C96 Fe8 C94 68.2(4) . . ?
C96 Fe8 C95 40.9(4) . . ?
C97 Fe9 Lu3 50.2(2) . . ?
C98 Fe9 Lu3 76.8(3) . . ?
C98 Fe9 C97 41.4(4) . . ?
C98 Fe9 C99 41.0(4) . . ?
C98 Fe9 C100 68.6(5) . . ?
C98 Fe9 C101 67.9(4) . . ?
C98 Fe9 C102 118.4(4) . . ?
C98 Fe9 C104 124.3(5) . . ?
C98 Fe9 C105 161.6(5) . . ?
C98 Fe9 C106 155.2(4) . . ?
C99 Fe9 Lu3 116.5(3) . . ?
C99 Fe9 C97 70.5(4) . . ?
C99 Fe9 C100 41.0(5) . . ?
C99 Fe9 C101 68.5(5) . . ?
C99 Fe9 C102 156.6(4) . . ?
C99 Fe9 C104 110.1(5) . . ?
C99 Fe9 C105 126.2(5) . . ?
C99 Fe9 C106 162.3(4) . . ?
C100 Fe9 Lu3 118.0(3) . . ?
C100 Fe9 C97 70.4(4) . . ?
C100 Fe9 C102 157.2(4) . . ?
C100 Fe9 C104 125.8(4) . . ?
C100 Fe9 C105 110.5(4) . . ?
C101 Fe9 Lu3 79.1(3) . . ?
C101 Fe9 C97 41.3(4) . . ?
C101 Fe9 C100 40.8(4) . . ?
C101 Fe9 C102 118.9(4) . . ?
C101 Fe9 C104 161.1(4) . . ?
C101 Fe9 C105 124.3(5) . . ?
C101 Fe9 C106 107.5(4) . . ?
C102 Fe9 Lu3 49.9(2) . . ?
C102 Fe9 C97 100.1(3) . . ?
C103 Fe9 Lu3 77.1(3) . . ?
C103 Fe9 C97 118.9(4) . . ?
C103 Fe9 C98 106.4(5) . . ?
C103 Fe9 C99 123.3(5) . . ?
C103 Fe9 C100 160.9(5) . . ?
C103 Fe9 C101 156.2(4) . . ?
C103 Fe9 C102 41.8(4) . . ?
C103 Fe9 C104 40.7(4) . . ?
C103 Fe9 C105 68.1(4) . . ?
C103 Fe9 C106 67.4(4) . . ?
C104 Fe9 Lu3 116.3(3) . . ?
C104 Fe9 C97 157.4(4) . . ?
C104 Fe9 C102 70.3(4) . . ?
C105 Fe9 Lu3 117.3(3) . . ?
C105 Fe9 C97 156.8(5) . . ?
C105 Fe9 C102 70.1(4) . . ?
C105 Fe9 C104 40.2(5) . . ?
C106 Fe9 Lu3 78.4(3) . . ?
C106 Fe9 C97 118.7(4) . . ?
C106 Fe9 C100 124.9(5) . . ?
C106 Fe9 C102 40.8(4) . . ?
C106 Fe9 C104 67.7(4) . . ?
C106 Fe9 C105 40.7(5) . . ?
C107 O5 Li5 116.7(10) . . ?
C110 O5 C107 106.6(11) . . ?
C110 O5 Li5 121.4(12) . . ?
C111 O6 C114 106.3(9) . . ?
C111 O6 Li6 116.6(9) . . ?
C114 O6 Li6 121.7(10) . . ?
Fe7 C77 Lu3 88.5(3) . . ?
Fe7 C77 Li5 155.0(6) . . ?
C78 C77 Lu3 117.4(7) . . ?
C78 C77 Fe7 68.1(5) . . ?
C78 C77 C81 102.7(8) . . ?
C78 C77 Li5 131.5(9) . . ?
C81 C77 Lu3 121.0(6) . . ?
C81 C77 Fe7 67.7(5) . . ?
C81 C77 Li5 114.1(8) . . ?
Li5 C77 Lu3 69.0(5) . . ?
Fe7 C78 H78 127.0 . . ?
C77 C78 Fe7 70.7(5) . . ?
C77 C78 H78 124.4 . . ?
C79 C78 Fe7 69.5(6) . . ?
C79 C78 C77 111.2(9) . . ?
C79 C78 H78 124.4 . . ?
Fe7 C79 H79 126.2 . . ?
C78 C79 Fe7 69.4(5) . . ?
C78 C79 H79 126.5 . . ?
C80 C79 Fe7 69.4(6) . . ?
C80 C79 C78 107.0(9) . . ?
C80 C79 H79 126.5 . . ?
Fe7 C80 H80 126.0 . . ?
C79 C80 Fe7 70.0(6) . . ?
C79 C80 H80 126.1 . . ?
C79 C80 C81 107.9(9) . . ?
C81 C80 Fe7 69.6(5) . . ?
C81 C80 H80 126.1 . . ?
Fe7 C81 H81 126.7 . . ?
C77 C81 Fe7 70.9(5) . . ?
C77 C81 H81 124.4 . . ?
C80 C81 Fe7 69.7(5) . . ?
C80 C81 C77 111.2(9) . . ?
C80 C81 H81 124.4 . . ?
Fe7 C82 Lu3 88.3(3) . . ?
Fe7 C82 Li6 153.5(7) . . ?
C83 C82 Lu3 118.4(6) . . ?
C83 C82 Fe7 68.3(5) . . ?
C83 C82 Li6 109.0(7) . . ?
C86 C82 Lu3 119.8(6) . . ?
C86 C82 Fe7 68.4(5) . . ?
C86 C82 C83 103.4(8) . . ?
C86 C82 Li6 135.0(8) . . ?
Li6 C82 Lu3 69.4(5) . . ?
Fe7 C83 H83 126.9 . . ?
C82 C83 Fe7 70.5(5) . . ?
C82 C83 H83 124.4 . . ?
C84 C83 Fe7 69.8(5) . . ?
C84 C83 C82 111.2(9) . . ?
C84 C83 H83 124.4 . . ?
Fe7 C84 H84 126.2 . . ?
C83 C84 Fe7 69.3(5) . . ?
C83 C84 H84 126.5 . . ?
C85 C84 Fe7 69.6(5) . . ?
C85 C84 C83 107.0(9) . . ?
C85 C84 H84 126.5 . . ?
Fe7 C85 H85 126.1 . . ?
C84 C85 Fe7 69.7(6) . . ?
C84 C85 H85 126.3 . . ?
C84 C85 C86 107.4(9) . . ?
C86 C85 Fe7 69.5(5) . . ?
C86 C85 H85 126.3 . . ?
Fe7 C86 H86 127.1 . . ?
C82 C86 Fe7 70.4(5) . . ?
C82 C86 H86 124.5 . . ?
C85 C86 Fe7 69.6(5) . . ?
C85 C86 C82 110.9(9) . . ?
C85 C86 H86 124.5 . . ?
Fe8 C87 Lu3 87.4(3) . . ?
Fe8 C87 Li5 153.4(6) . . ?
C88 C87 Lu3 116.3(6) . . ?
C88 C87 Fe8 67.7(5) . . ?
C88 C87 C91 103.6(8) . . ?
C88 C87 Li5 133.0(8) . . ?
C91 C87 Lu3 120.2(6) . . ?
C91 C87 Fe8 68.1(5) . . ?
C91 C87 Li5 113.2(8) . . ?
Li5 C87 Lu3 68.7(5) . . ?
Fe8 C88 H88 126.1 . . ?
C87 C88 Fe8 71.5(5) . . ?
C87 C88 H88 124.5 . . ?
C89 C88 Fe8 69.6(5) . . ?
C89 C88 C87 111.0(9) . . ?
C89 C88 H88 124.5 . . ?
Fe8 C89 H89 126.6 . . ?
C88 C89 Fe8 69.2(5) . . ?
C88 C89 H89 126.4 . . ?
C90 C89 Fe8 69.4(5) . . ?
C90 C89 C88 107.3(9) . . ?
C90 C89 H89 126.4 . . ?
Fe8 C90 H90 125.5 . . ?
C89 C90 Fe8 69.7(5) . . ?
C89 C90 H90 126.4 . . ?
C89 C90 C91 107.3(8) . . ?
C91 C90 Fe8 70.0(5) . . ?
C91 C90 H90 126.4 . . ?
Fe8 C91 H91 127.2 . . ?
C87 C91 Fe8 70.8(5) . . ?
C87 C91 H91 124.6 . . ?
C90 C91 Fe8 69.0(5) . . ?
C90 C91 C87 110.9(8) . . ?
C90 C91 H91 124.6 . . ?
Fe8 C92 Lu3 87.5(3) . . ?
Fe8 C92 Li6 153.3(6) . . ?
C93 C92 Lu3 119.0(6) . . ?
C93 C92 Fe8 68.6(5) . . ?
C93 C92 C96 102.9(7) . . ?
C93 C92 Li6 109.6(8) . . ?
C96 C92 Lu3 118.3(6) . . ?
C96 C92 Fe8 67.2(5) . . ?
C96 C92 Li6 135.9(8) . . ?
Li6 C92 Lu3 69.8(5) . . ?
Fe8 C93 H93 127.2 . . ?
C92 C93 Fe8 71.0(5) . . ?
C92 C93 H93 124.2 . . ?
C94 C93 Fe8 69.4(5) . . ?
C94 C93 C92 111.7(8) . . ?
C94 C93 H93 124.2 . . ?
Fe8 C94 H94 125.9 . . ?
C93 C94 Fe8 69.9(5) . . ?
C93 C94 H94 126.4 . . ?
C95 C94 Fe8 69.4(5) . . ?
C95 C94 C93 107.2(8) . . ?
C95 C94 H94 126.4 . . ?
Fe8 C95 H95 126.0 . . ?
C94 C95 Fe8 69.8(5) . . ?
C94 C95 H95 126.7 . . ?
C96 C95 Fe8 69.0(5) . . ?
C96 C95 C94 106.7(8) . . ?
C96 C95 H95 126.7 . . ?
Fe8 C96 H96 125.9 . . ?
C92 C96 Fe8 71.4(5) . . ?
C92 C96 H96 124.2 . . ?
C95 C96 Fe8 70.0(5) . . ?
C95 C96 C92 111.5(8) . . ?
C95 C96 H96 124.2 . . ?
Fe9 C97 Lu3 90.0(3) . . ?
Fe9 C97 Li5 154.9(7) . . ?
C98 C97 Lu3 117.2(7) . . ?
C98 C97 Fe9 67.7(5) . . ?
C98 C97 Li5 132.2(9) . . ?
C101 C97 Lu3 122.1(7) . . ?
C101 C97 Fe9 67.8(5) . . ?
C101 C97 C98 102.9(8) . . ?
C101 C97 Li5 113.3(8) . . ?
Li5 C97 Lu3 67.9(5) . . ?
Fe9 C98 H98 126.7 . . ?
C97 C98 Fe9 70.9(6) . . ?
C97 C98 H98 124.5 . . ?
C99 C98 Fe9 69.6(6) . . ?
C99 C98 C97 111.1(10) . . ?
C99 C98 H98 124.5 . . ?
Fe9 C99 H99 126.0 . . ?
C98 C99 Fe9 69.4(6) . . ?
C98 C99 H99 126.3 . . ?
C98 C99 C100 107.5(10) . . ?
C100 C99 Fe9 69.9(6) . . ?
C100 C99 H99 126.3 . . ?
Fe9 C100 H100 126.7 . . ?
C99 C100 Fe9 69.2(6) . . ?
C99 C100 H100 126.5 . . ?
C101 C100 Fe9 69.3(5) . . ?
C101 C100 C99 107.1(9) . . ?
C101 C100 H100 126.5 . . ?
Fe9 C101 H101 126.6 . . ?
C97 C101 Fe9 70.8(5) . . ?
C97 C101 H101 124.3 . . ?
C100 C101 Fe9 69.9(6) . . ?
C100 C101 C97 111.4(10) . . ?
C100 C101 H101 124.3 . . ?
Fe9 C102 Lu3 90.5(3) . . ?
Fe9 C102 Li6 154.9(6) . . ?
C103 C102 Lu3 118.1(6) . . ?
C103 C102 Fe9 67.7(5) . . ?
C103 C102 Li6 106.9(8) . . ?
C106 C102 Lu3 122.5(6) . . ?
C106 C102 Fe9 68.5(5) . . ?
C106 C102 C103 102.7(8) . . ?
C106 C102 Li6 135.2(8) . . ?
Li6 C102 Lu3 70.0(5) . . ?
Fe9 C103 H103 125.8 . . ?
C102 C103 Fe9 70.5(5) . . ?
C102 C103 H103 124.6 . . ?
C104 C103 Fe9 70.8(6) . . ?
C104 C103 C102 110.8(10) . . ?
C104 C103 H103 124.6 . . ?
Fe9 C104 H104 127.0 . . ?
C103 C104 Fe9 68.5(5) . . ?
C103 C104 H104 126.3 . . ?
C105 C104 Fe9 69.7(6) . . ?
C105 C104 C103 107.4(9) . . ?
C105 C104 H104 126.3 . . ?
Fe9 C105 H105 126.1 . . ?
C104 C105 Fe9 70.0(6) . . ?
C104 C105 H105 126.5 . . ?
C104 C105 C106 107.0(9) . . ?
C106 C105 Fe9 68.9(6) . . ?
C106 C105 H105 126.5 . . ?
Fe9 C106 H106 126.6 . . ?
C102 C106 Fe9 70.8(5) . . ?
C102 C106 H106 124.0 . . ?
C105 C106 Fe9 70.4(6) . . ?
C105 C106 C102 112.1(9) . . ?
C105 C106 H106 124.0 . . ?
O5 C107 H10A 110.6 . . ?
O5 C107 H10B 110.6 . . ?
O5 C107 C108 105.8(13) . . ?
H10A C107 H10B 108.7 . . ?
C108 C107 H10A 110.6 . . ?
C108 C107 H10B 110.6 . . ?
C107 C108 H10C 110.8 . . ?
C107 C108 H10D 110.8 . . ?
C107 C108 C109 104.7(14) . . ?
H10C C108 H10D 108.9 . . ?
C109 C108 H10C 110.8 . . ?
C109 C108 H10D 110.8 . . ?
C108 C109 H10E 110.6 . . ?
C108 C109 H10F 110.6 . . ?
H10E C109 H10F 108.7 . . ?
C110 C109 C108 105.7(17) . . ?
C110 C109 H10E 110.6 . . ?
C110 C109 H10F 110.6 . . ?
O5 C110 C109 105.1(14) . . ?
O5 C110 H11A 110.7 . . ?
O5 C110 H11B 110.7 . . ?
C109 C110 H11A 110.7 . . ?
C109 C110 H11B 110.7 . . ?
H11A C110 H11B 108.8 . . ?
O6 C111 H11C 109.9 . . ?
O6 C111 H11D 109.9 . . ?
O6 C111 C112 108.7(10) . . ?
H11C C111 H11D 108.3 . . ?
C112 C111 H11C 109.9 . . ?
C112 C111 H11D 109.9 . . ?
C111 C112 H11E 111.4 . . ?
C111 C112 H11F 111.4 . . ?
C111 C112 C113 101.9(12) . . ?
H11E C112 H11F 109.3 . . ?
C113 C112 H11E 111.4 . . ?
C113 C112 H11F 111.4 . . ?
C112 C113 H11G 111.2 . . ?
C112 C113 H11H 111.2 . . ?
C112 C113 C114 103.0(13) . . ?
H11G C113 H11H 109.1 . . ?
C114 C113 H11G 111.2 . . ?
C114 C113 H11H 111.2 . . ?
O6 C114 C113 104.1(12) . . ?
O6 C114 H11I 110.9 . . ?
O6 C114 H11J 110.9 . . ?
C113 C114 H11I 110.9 . . ?
C113 C114 H11J 110.9 . . ?
H11I C114 H11J 108.9 . . ?
O5 Li5 Lu3 167.0(11) . . ?
O5 Li5 C77 109.4(10) . . ?
O5 Li5 C87 131.1(10) . . ?
O5 Li5 C97 116.1(9) . . ?
C77 Li5 Lu3 60.7(5) . . ?
C77 Li5 C97 97.9(8) . . ?
C87 Li5 Lu3 61.1(5) . . ?
C87 Li5 C77 98.2(8) . . ?
C87 Li5 C97 98.3(8) . . ?
C97 Li5 Lu3 60.4(4) . . ?
O6 Li6 Lu3 166.5(10) . . ?
O6 Li6 C82 114.2(9) . . ?
O6 Li6 C92 133.1(10) . . ?
O6 Li6 C102 111.2(9) . . ?
C82 Li6 Lu3 60.1(4) . . ?
C92 Li6 Lu3 60.2(5) . . ?
C92 Li6 C82 97.5(7) . . ?
C92 Li6 C102 97.8(8) . . ?
C102 Li6 Lu3 59.8(5) . . ?
C102 Li6 C82 96.4(7) . . ?
C1C O1C Li1C 118.5(9) . . ?
C4C O1C C1C 110.0(9) . . ?
C4C O1C Li1C 129.5(10) . . ?
C2KA O2C C7C 112.0(14) . . ?
C2KA O2C Li1C 122.9(12) . . ?
C7C O2C Li1C 121.1(12) . . ?
C8C O3C C11C 107.2(8) . . ?
C8C O3C Li1C 128.5(10) . . ?
C11C O3C Li1C 123.9(9) . . ?
C12C O4C Li1C 122.9(9) . . ?
C15C O4C C12C 108.4(9) . . ?
C15C O4C Li1C 128.7(10) . . ?
O1C C1C H1CA 110.8 . . ?
O1C C1C H1CB 110.8 . . ?
O1C C1C C2C 104.8(10) . . ?
H1CA C1C H1CB 108.9 . . ?
C2C C1C H1CA 110.8 . . ?
C2C C1C H1CB 110.8 . . ?
C1C C2C H2CA 111.6 . . ?
C1C C2C H2CB 111.6 . . ?
C1C C2C C3C 100.7(12) . . ?
H2CA C2C H2CB 109.4 . . ?
C3C C2C H2CA 111.6 . . ?
C3C C2C H2CB 111.6 . . ?
O2C C2KA H2KA 110.9 . . ?
O2C C2KA H2KB 110.9 . . ?
O2C C2KA C5C 104.3(18) . . ?
H2KA C2KA H2KB 108.9 . . ?
C5C C2KA H2KA 110.9 . . ?
C5C C2KA H2KB 110.9 . . ?
C2C C3C H3CA 111.4 . . ?
C2C C3C H3CB 111.4 . . ?
H3CA C3C H3CB 109.3 . . ?
C4C C3C C2C 101.9(10) . . ?
C4C C3C H3CA 111.4 . . ?
C4C C3C H3CB 111.4 . . ?
O1C C4C C3C 104.7(10) . . ?
O1C C4C H4CA 110.8 . . ?
O1C C4C H4CB 110.8 . . ?
C3C C4C H4CA 110.8 . . ?
C3C C4C H4CB 110.8 . . ?
H4CA C4C H4CB 108.9 . . ?
C2KA C5C H5CA 110.0 . . ?
C2KA C5C H5CB 110.0 . . ?
H5CA C5C H5CB 108.3 . . ?
C6C C5C C2KA 108.7(19) . . ?
C6C C5C H5CA 110.0 . . ?
C6C C5C H5CB 110.0 . . ?
C5C C6C H6CA 110.7 . . ?
C5C C6C H6CB 110.7 . . ?
C5C C6C C7C 105.2(18) . . ?
H6CA C6C H6CB 108.8 . . ?
C7C C6C H6CA 110.7 . . ?
C7C C6C H6CB 110.7 . . ?
O2C C7C C6C 104.0(16) . . ?
O2C C7C H7CA 111.0 . . ?
O2C C7C H7CB 111.0 . . ?
C6C C7C H7CA 111.0 . . ?
C6C C7C H7CB 111.0 . . ?
H7CA C7C H7CB 109.0 . . ?
O3C C8C H8CA 110.9 . . ?
O3C C8C H8CB 110.9 . . ?
O3C C8C C9C 104.2(9) . . ?
H8CA C8C H8CB 108.9 . . ?
C9C C8C H8CA 110.9 . . ?
C9C C8C H8CB 110.9 . . ?
C8C C9C H9CA 111.7 . . ?
C8C C9C H9CB 111.7 . . ?
H9CA C9C H9CB 109.4 . . ?
C10C C9C C8C 100.5(9) . . ?
C10C C9C H9CA 111.7 . . ?
C10C C9C H9CB 111.7 . . ?
C9C C10C H10G 111.3 . . ?
C9C C10C H10H 111.3 . . ?
C9C C10C C11C 102.5(8) . . ?
H10G C10C H10H 109.2 . . ?
C11C C10C H10G 111.3 . . ?
C11C C10C H10H 111.3 . . ?
O3C C11C C10C 106.6(8) . . ?
O3C C11C H11K 110.4 . . ?
O3C C11C H11L 110.4 . . ?
C10C C11C H11K 110.4 . . ?
C10C C11C H11L 110.4 . . ?
H11K C11C H11L 108.6 . . ?
O4C C12C H12A 110.2 . . ?
O4C C12C H12B 110.2 . . ?
O4C C12C C13C 107.3(9) . . ?
H12A C12C H12B 108.5 . . ?
C13C C12C H12A 110.2 . . ?
C13C C12C H12B 110.2 . . ?
C12C C13C H13A 111.5 . . ?
C12C C13C H13B 111.5 . . ?
C12C C13C C14C 101.3(9) . . ?
H13A C13C H13B 109.3 . . ?
C14C C13C H13A 111.5 . . ?
C14C C13C H13B 111.5 . . ?
C13C C14C H14A 111.1 . . ?
C13C C14C H14B 111.1 . . ?
H14A C14C H14B 109.0 . . ?
C15C C14C C13C 103.4(13) . . ?
C15C C14C H14A 111.1 . . ?
C15C C14C H14B 111.1 . . ?
O4C C15C C14C 104.0(12) . . ?
O4C C15C H15A 111.0 . . ?
O4C C15C H15B 111.0 . . ?
C14C C15C H15A 111.0 . . ?
C14C C15C H15B 111.0 . . ?
H15A C15C H15B 109.0 . . ?
O1C Li1C O2C 113.4(10) . . ?
O1C Li1C O3C 106.1(12) . . ?
O1C Li1C O4C 109.6(11) . . ?
O2C Li1C O3C 107.6(11) . . ?
O2C Li1C O4C 108.4(12) . . ?
O4C Li1C O3C 111.8(10) . . ?
C2S O1S C5S 106.9(11) . . ?
O1S C2S H2SA 110.1 . . ?
O1S C2S H2SB 110.1 . . ?
O1S C2S C3S 108.2(12) . . ?
H2SA C2S H2SB 108.4 . . ?
C3S C2S H2SA 110.1 . . ?
C3S C2S H2SB 110.1 . . ?
C2S C3S H3SA 111.2 . . ?
C2S C3S H3SB 111.2 . . ?
C2S C3S C4S 103.1(11) . . ?
H3SA C3S H3SB 109.1 . . ?
C4S C3S H3SA 111.2 . . ?
C4S C3S H3SB 111.2 . . ?
C3S C4S H4SA 111.3 . . ?
C3S C4S H4SB 111.3 . . ?
H4SA C4S H4SB 109.2 . . ?
C5S C4S C3S 102.3(12) . . ?
C5S C4S H4SA 111.3 . . ?
C5S C4S H4SB 111.3 . . ?
O1S C5S C4S 104.6(11) . . ?
O1S C5S H5SA 110.8 . . ?
O1S C5S H5SB 110.8 . . ?
C4S C5S H5SA 110.8 . . ?
C4S C5S H5SB 110.8 . . ?
H5SA C5S H5SB 108.9 . . ?
C16C O5C C19C 109.7(10) . . ?
C16C O5C Li2C 125.7(10) . . ?
C19C O5C Li2C 121.6(10) . . ?
C20C O6C Li2C 128.3(10) . . ?
C23C O6C C20C 108.4(10) . . ?
C23C O6C Li2C 123.2(11) . . ?
C24C O7C C27C 109.7(10) . . ?
C24C O7C Li2C 124.6(10) . . ?
C27C O7C Li2C 125.8(10) . . ?
C28C O8C Li2C 118.3(9) . . ?
C31C O8C C28C 109.4(8) . . ?
C31C O8C Li2C 131.4(9) . . ?
O5C C16C H16A 110.7 . . ?
O5C C16C H16B 110.7 . . ?
O5C C16C C17C 105.4(12) . . ?
H16A C16C H16B 108.8 . . ?
C17C C16C H16A 110.7 . . ?
C17C C16C H16B 110.7 . . ?
C16C C17C H17A 110.1 . . ?
C16C C17C H17B 110.1 . . ?
H17A C17C H17B 108.4 . . ?
C18C C17C C16C 108.0(14) . . ?
C18C C17C H17A 110.1 . . ?
C18C C17C H17B 110.1 . . ?
C17C C18C H18A 110.1 . . ?
C17C C18C H18B 110.1 . . ?
C17C C18C C19C 108.0(15) . . ?
H18A C18C H18B 108.4 . . ?
C19C C18C H18A 110.1 . . ?
C19C C18C H18B 110.1 . . ?
O5C C19C C18C 106.5(12) . . ?
O5C C19C H19A 110.4 . . ?
O5C C19C H19B 110.4 . . ?
C18C C19C H19A 110.4 . . ?
C18C C19C H19B 110.4 . . ?
H19A C19C H19B 108.6 . . ?
O6C C20C H20A 110.3 . . ?
O6C C20C H20B 110.3 . . ?
O6C C20C C21C 107.0(11) . . ?
H20A C20C H20B 108.6 . . ?
C21C C20C H20A 110.3 . . ?
C21C C20C H20B 110.3 . . ?
C20C C21C H21A 111.0 . . ?
C20C C21C H21B 111.0 . . ?
H21A C21C H21B 109.0 . . ?
C22C C21C C20C 103.9(14) . . ?
C22C C21C H21A 111.0 . . ?
C22C C21C H21B 111.0 . . ?
C21C C22C H22A 110.9 . . ?
C21C C22C H22B 110.9 . . ?
C21C C22C C23C 104.3(13) . . ?
H22A C22C H22B 108.9 . . ?
C23C C22C H22A 110.9 . . ?
C23C C22C H22B 110.9 . . ?
O6C C23C C22C 106.2(12) . . ?
O6C C23C H23A 110.5 . . ?
O6C C23C H23B 110.5 . . ?
C22C C23C H23A 110.5 . . ?
C22C C23C H23B 110.5 . . ?
H23A C23C H23B 108.7 . . ?
O7C C24C H24A 110.5 . . ?
O7C C24C H24B 110.5 . . ?
O7C C24C C25C 106.4(10) . . ?
H24A C24C H24B 108.6 . . ?
C25C C24C H24A 110.5 . . ?
C25C C24C H24B 110.5 . . ?
C24C C25C H25A 110.9 . . ?
C24C C25C H25B 110.9 . . ?
C24C C25C C26C 104.5(10) . . ?
H25A C25C H25B 108.9 . . ?
C26C C25C H25A 110.9 . . ?
C26C C25C H25B 110.9 . . ?
C25C C26C H26A 111.0 . . ?
C25C C26C H26B 111.0 . . ?
H26A C26C H26B 109.0 . . ?
C27C C26C C25C 103.6(11) . . ?
C27C C26C H26A 111.0 . . ?
C27C C26C H26B 111.0 . . ?
O7C C27C C26C 108.6(12) . . ?
O7C C27C H27A 110.0 . . ?
O7C C27C H27B 110.0 . . ?
C26C C27C H27A 110.0 . . ?
C26C C27C H27B 110.0 . . ?
H27A C27C H27B 108.3 . . ?
O8C C28C H28A 110.5 . . ?
O8C C28C H28B 110.5 . . ?
O8C C28C C29C 106.1(8) . . ?
H28A C28C H28B 108.7 . . ?
C29C C28C H28A 110.5 . . ?
C29C C28C H28B 110.5 . . ?
C28C C29C H29A 111.2 . . ?
C28C C29C H29B 111.2 . . ?
C28C C29C C30C 102.8(9) . . ?
H29A C29C H29B 109.1 . . ?
C30C C29C H29A 111.2 . . ?
C30C C29C H29B 111.2 . . ?
C29C C30C H30A 111.5 . . ?
C29C C30C H30B 111.5 . . ?
C29C C30C C31C 101.3(8) . . ?
H30A C30C H30B 109.3 . . ?
C31C C30C H30A 111.5 . . ?
C31C C30C H30B 111.5 . . ?
O8C C31C C30C 104.7(8) . . ?
O8C C31C H31C 110.8 . . ?
O8C C31C H31D 110.8 . . ?
C30C C31C H31C 110.8 . . ?
C30C C31C H31D 110.8 . . ?
H31C C31C H31D 108.9 . . ?
O6C Li2C O5C 114.3(11) . . ?
O6C Li2C O8C 106.6(11) . . ?
O7C Li2C O5C 103.3(10) . . ?
O7C Li2C O6C 110.6(11) . . ?
O7C Li2C O8C 118.7(11) . . ?
O8C Li2C O5C 103.3(10) . . ?
C7S O6S C10S 104(2) . . ?
O6S C7S H7SA 108.6 . . ?
O6S C7S H7SB 108.6 . . ?
O6S C7S C8S 115(3) . . ?
H7SA C7S H7SB 107.5 . . ?
C8S C7S H7SA 108.6 . . ?
C8S C7S H7SB 108.6 . . ?
C7S C8S H8SA 110.2 . . ?
C7S C8S H8SB 110.2 . . ?
C7S C8S C9S 107(3) . . ?
H8SA C8S H8SB 108.5 . . ?
C9S C8S H8SA 110.2 . . ?
C9S C8S H8SB 110.2 . . ?
C8S C9S H9SA 110.6 . . ?
C8S C9S H9SB 110.6 . . ?
C8S C9S C10S 106(2) . . ?
H9SA C9S H9SB 108.7 . . ?
C10S C9S H9SA 110.6 . . ?
C10S C9S H9SB 110.6 . . ?
O6S C10S H10I 111.0 . . ?
O6S C10S H10J 111.0 . . ?
C9S C10S O6S 104(2) . . ?
C9S C10S H10I 111.0 . . ?
C9S C10S H10J 111.0 . . ?
H10I C10S H10J 109.0 . . ?
C32C O9C C35C 108.3(10) . . ?
C32C O9C Li3C 121.1(11) . . ?
C35C O9C Li3C 129.0(10) . . ?
C36C O10C C39C 109.9(12) . . ?
C36C O10C Li3C 136.9(11) . . ?
C39C O10C Li3C 112.0(11) . . ?
C40C O11C C43C 107.4(9) . . ?
C40C O11C Li3C 119.9(9) . . ?
C43C O11C Li3C 127.6(10) . . ?
C44C O12C C47C 107.7(9) . . ?
C44C O12C Li3C 124.6(10) . . ?
C47C O12C Li3C 127.4(10) . . ?
O9C C32C H32C 110.1 . . ?
O9C C32C H32D 110.1 . . ?
O9C C32C C33C 107.8(12) . . ?
H32C C32C H32D 108.5 . . ?
C33C C32C H32C 110.1 . . ?
C33C C32C H32D 110.1 . . ?
C32C C33C H33C 111.2 . . ?
C32C C33C H33D 111.2 . . ?
H33C C33C H33D 109.1 . . ?
C34C C33C C32C 102.8(13) . . ?
C34C C33C H33C 111.2 . . ?
C34C C33C H33D 111.2 . . ?
C33C C34C H34C 110.8 . . ?
C33C C34C H34D 110.8 . . ?
C33C C34C C35C 104.5(12) . . ?
H34C C34C H34D 108.9 . . ?
C35C C34C H34C 110.8 . . ?
C35C C34C H34D 110.8 . . ?
O9C C35C C34C 104.3(10) . . ?
O9C C35C H35C 110.9 . . ?
O9C C35C H35D 110.9 . . ?
C34C C35C H35C 110.9 . . ?
C34C C35C H35D 110.9 . . ?
H35C C35C H35D 108.9 . . ?
O10C C36C H36C 110.5 . . ?
O10C C36C H36D 110.5 . . ?
O10C C36C C37C 106.2(12) . . ?
H36C C36C H36D 108.7 . . ?
C37C C36C H36C 110.5 . . ?
C37C C36C H36D 110.5 . . ?
C36C C37C H37C 111.3 . . ?
C36C C37C H37D 111.3 . . ?
H37C C37C H37D 109.2 . . ?
C38C C37C C36C 102.3(14) . . ?
C38C C37C H37C 111.3 . . ?
C38C C37C H37D 111.3 . . ?
C37C C38C H38C 111.0 . . ?
C37C C38C H38D 111.0 . . ?
C37C C38C C39C 103.9(15) . . ?
H38C C38C H38D 109.0 . . ?
C39C C38C H38C 111.0 . . ?
C39C C38C H38D 111.0 . . ?
O10C C39C C38C 104.7(12) . . ?
O10C C39C H39A 110.8 . . ?
O10C C39C H39B 110.8 . . ?
C38C C39C H39A 110.8 . . ?
C38C C39C H39B 110.8 . . ?
H39A C39C H39B 108.9 . . ?
O11C C40C H40A 110.3 . . ?
O11C C40C H40B 110.3 . . ?
O11C C40C C41C 107.2(9) . . ?
H40A C40C H40B 108.5 . . ?
C41C C40C H40A 110.3 . . ?
C41C C40C H40B 110.3 . . ?
C40C C41C H41A 111.2 . . ?
C40C C41C H41B 111.2 . . ?
H41A C41C H41B 109.2 . . ?
C42C C41C C40C 102.6(10) . . ?
C42C C41C H41A 111.2 . . ?
C42C C41C H41B 111.2 . . ?
C41C C42C H42A 111.4 . . ?
C41C C42C H42B 111.4 . . ?
H42A C42C H42B 109.3 . . ?
C43C C42C C41C 101.8(10) . . ?
C43C C42C H42A 111.4 . . ?
C43C C42C H42B 111.4 . . ?
O11C C43C C42C 105.9(10) . . ?
O11C C43C H43A 110.6 . . ?
O11C C43C H43B 110.5 . . ?
C42C C43C H43A 110.5 . . ?
C42C C43C H43B 110.5 . . ?
H43A C43C H43B 108.7 . . ?
O12C C44C H44A 110.3 . . ?
O12C C44C H44B 110.3 . . ?
O12C C44C C45C 107.1(9) . . ?
H44A C44C H44B 108.6 . . ?
C45C C44C H44A 110.3 . . ?
C45C C44C H44B 110.3 . . ?
C44C C45C H45A 111.3 . . ?
C44C C45C H45B 111.3 . . ?
C44C C45C C46C 102.4(9) . . ?
H45A C45C H45B 109.2 . . ?
C46C C45C H45A 111.3 . . ?
C46C C45C H45B 111.3 . . ?
C45C C46C H46A 111.5 . . ?
C45C C46C H46B 111.5 . . ?
H46A C46C H46B 109.3 . . ?
C47C C46C C45C 101.3(11) . . ?
C47C C46C H46A 111.5 . . ?
C47C C46C H46B 111.5 . . ?
O12C C47C C46C 105.7(9) . . ?
O12C C47C H47A 110.6 . . ?
O12C C47C H47B 110.6 . . ?
C46C C47C H47A 110.6 . . ?
C46C C47C H47B 110.6 . . ?
H47A C47C H47B 108.7 . . ?
O9C Li3C O10C 103.1(12) . . ?
O9C Li3C O11C 110.8(13) . . ?
O11C Li3C O10C 115.3(11) . . ?
O12C Li3C O9C 118.1(11) . . ?
O12C Li3C O10C 101.3(12) . . ?
O12C Li3C O11C 108.1(12) . . ?
C12S O11S C15S 99.1(19) . . ?
O11S C12S H12C 108.1 . . ?
O11S C12S H12D 108.1 . . ?
H12C C12S H12D 107.3 . . ?
C13S C12S O11S 117(2) . . ?
C13S C12S H12C 108.1 . . ?
C13S C12S H12D 108.1 . . ?
C12S C13S H13C 111.2 . . ?
C12S C13S H13D 111.2 . . ?
C12S C13S C14S 103(3) . . ?
H13C C13S H13D 109.2 . . ?
C14S C13S H13C 111.2 . . ?
C14S C13S H13D 111.2 . . ?
C13S C14S H14C 107.4 . . ?
C13S C14S H14D 107.4 . . ?
C13S C14S C15S 120(3) . . ?
H14C C14S H14D 106.9 . . ?
C15S C14S H14C 107.4 . . ?
C15S C14S H14D 107.4 . . ?
O11S C15S H15C 111.7 . . ?
O11S C15S H15D 111.7 . . ?
C14S C15S O11S 101(2) . . ?
C14S C15S H15C 111.7 . . ?
C14S C15S H15D 111.7 . . ?
H15C C15S H15D 109.4 . . ?

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
Lu1 C1 C2 Fe1 75.6(5) . . . . ?
Lu1 C1 C2 C3 133.1(7) . . . . ?
Lu1 C1 C4JA Fe1 -74.0(5) . . . . ?
Lu1 C1 C4JA C4 -132.4(7) . . . . ?
Lu1 C8JA C10 Fe1 75.9(5) . . . . ?
Lu1 C8JA C10 C9 133.7(7) . . . . ?
Lu1 C11 C12 Fe2 74.6(4) . . . . ?
Lu1 C11 C12 C13 132.7(7) . . . . ?
Lu1 C11 C15 Fe2 -72.0(5) . . . . ?
Lu1 C11 C15 C14 -129.8(7) . . . . ?
Lu1 C16 C17 Fe2 -73.0(4) . . . . ?
Lu1 C16 C17 C18 -130.9(7) . . . . ?
Lu1 C16 C20 Fe2 74.0(5) . . . . ?
Lu1 C16 C20 C0AA 131.9(7) . . . . ?
Lu1 C21 C22 Fe3 78.5(5) . . . . ?
Lu1 C21 C22 C23 136.4(7) . . . . ?
Lu1 C21 C25 Fe3 -72.5(6) . . . . ?
Lu1 C21 C25 C24 -130.9(8) . . . . ?
Lu1 C26 C27 Fe3 -74.5(5) . . . . ?
Lu1 C26 C27 C28 -133.2(7) . . . . ?
Lu1 C26 C30 Fe3 77.0(5) . . . . ?
Lu1 C26 C30 C29 134.6(7) . . . . ?
Fe1 C1 C2 C3 57.5(6) . . . . ?
Fe1 C1 C4JA C4 -58.4(6) . . . . ?
Fe1 C2 C3 C4 60.1(6) . . . . ?
Fe1 C3 C4 C4JA 59.1(6) . . . . ?
Fe1 C4 C4JA C1 59.3(6) . . . . ?
Fe1 C7 C8 C9 -59.6(6) . . . . ?
Fe1 C7 C8JA Lu1 -75.1(5) . . . . ?
Fe1 C7 C8JA C10 59.5(6) . . . . ?
Fe1 C7 C8JA Li2 -150.4(6) . . . . ?
Fe1 C8 C9 C10 -59.3(6) . . . . ?
Fe1 C8JA C10 C9 57.8(6) . . . . ?
Fe1 C9 C10 C8JA -58.5(6) . . . . ?
Fe2 C0AA C18 C17 59.7(6) . . . . ?
Fe2 C0AA C20 C16 -58.9(6) . . . . ?
Fe2 C11 C12 C13 58.1(6) . . . . ?
Fe2 C11 C15 C14 -57.7(7) . . . . ?
Fe2 C12 C13 C14 59.5(7) . . . . ?
Fe2 C13 C14 C15 59.7(7) . . . . ?
Fe2 C14 C15 C11 58.7(6) . . . . ?
Fe2 C16 C17 C18 -58.0(6) . . . . ?
Fe2 C16 C20 C0AA 57.9(7) . . . . ?
Fe2 C17 C18 C0AA -59.8(6) . . . . ?
Fe3 C21 C22 C23 57.9(7) . . . . ?
Fe3 C21 C25 C24 -58.4(7) . . . . ?
Fe3 C22 C23 C24 59.1(7) . . . . ?
Fe3 C23 C24 C25 59.5(7) . . . . ?
Fe3 C24 C25 C21 59.5(7) . . . . ?
Fe3 C26 C27 C28 -58.7(7) . . . . ?
Fe3 C26 C30 C29 57.6(7) . . . . ?
Fe3 C27 C28 C29 -59.3(7) . . . . ?
Fe3 C28 C29 C30 -59.9(7) . . . . ?
Fe3 C29 C30 C26 -58.5(7) . . . . ?
O1 C31 C32 C33 -26.3(13) . . . . ?
O2 C35 C36 C37 -22.6(13) . . . . ?
C1 C2 C3 Fe1 -58.2(6) . . . . ?
C1 C2 C3 C4 1.9(10) . . . . ?
C2 C1 C4JA Fe1 59.7(6) . . . . ?
C2 C1 C4JA C4 1.3(10) . . . . ?
C2 C3 C4 Fe1 -60.1(6) . . . . ?
C2 C3 C4 C4JA -0.9(10) . . . . ?
C3 C4 C4JA Fe1 -59.6(6) . . . . ?
C3 C4 C4JA C1 -0.3(10) . . . . ?
C4JA C1 C2 Fe1 -59.5(6) . . . . ?
C4JA C1 C2 C3 -2.0(10) . . . . ?
C7 C8 C9 Fe1 59.2(6) . . . . ?
C7 C8 C9 C10 -0.1(10) . . . . ?
C7 C8JA C10 Fe1 -59.1(5) . . . . ?
C7 C8JA C10 C9 -1.3(10) . . . . ?
C8 C7 C8JA Lu1 -133.3(7) . . . . ?
C8 C7 C8JA Fe1 -58.3(6) . . . . ?
C8 C7 C8JA C10 1.3(10) . . . . ?
C8 C7 C8JA Li2 151.3(7) . . . . ?
C8 C9 C10 Fe1 59.4(6) . . . . ?
C8 C9 C10 C8JA 0.9(10) . . . . ?
C8JA C7 C8 Fe1 58.8(6) . . . . ?
C8JA C7 C8 C9 -0.8(10) . . . . ?
C11 C12 C13 Fe2 -58.9(6) . . . . ?
C11 C12 C13 C14 0.6(11) . . . . ?
C12 C11 C15 Fe2 59.2(6) . . . . ?
C12 C11 C15 C14 1.5(10) . . . . ?
C12 C13 C14 Fe2 -59.3(6) . . . . ?
C12 C13 C14 C15 0.4(11) . . . . ?
C13 C14 C15 Fe2 -59.9(7) . . . . ?
C13 C14 C15 C11 -1.2(11) . . . . ?
C15 C11 C12 Fe2 -59.4(6) . . . . ?
C15 C11 C12 C13 -1.3(10) . . . . ?
C16 C17 C18 Fe2 59.1(6) . . . . ?
C16 C17 C18 C0AA -0.7(10) . . . . ?
C17 C16 C20 Fe2 -59.0(5) . . . . ?
C17 C16 C20 C0AA -1.1(10) . . . . ?
C18 C0AA C20 Fe2 59.6(7) . . . . ?
C18 C0AA C20 C16 0.7(11) . . . . ?
C20 C0AA C18 Fe2 -59.7(7) . . . . ?
C20 C0AA C18 C17 0.0(10) . . . . ?
C20 C16 C17 Fe2 59.1(5) . . . . ?
C20 C16 C17 C18 1.1(9) . . . . ?
C21 C22 C23 Fe3 -58.7(7) . . . . ?
C21 C22 C23 C24 0.4(11) . . . . ?
C22 C21 C25 Fe3 58.8(6) . . . . ?
C22 C21 C25 C24 0.4(11) . . . . ?
C22 C23 C24 Fe3 -59.6(7) . . . . ?
C22 C23 C24 C25 -0.1(12) . . . . ?
C23 C24 C25 Fe3 -59.7(7) . . . . ?
C23 C24 C25 C21 -0.2(12) . . . . ?
C25 C21 C22 Fe3 -58.4(6) . . . . ?
C25 C21 C22 C23 -0.5(10) . . . . ?
C26 C27 C28 Fe3 59.6(7) . . . . ?
C26 C27 C28 C29 0.2(11) . . . . ?
C27 C26 C30 Fe3 -58.9(6) . . . . ?
C27 C26 C30 C29 -1.3(10) . . . . ?
C27 C28 C29 Fe3 58.8(7) . . . . ?
C27 C28 C29 C30 -1.0(12) . . . . ?
C28 C29 C30 Fe3 60.0(7) . . . . ?
C28 C29 C30 C26 1.5(12) . . . . ?
C30 C26 C27 Fe3 59.4(6) . . . . ?
C30 C26 C27 C28 0.6(10) . . . . ?
C31 O1 C34 C33 -38.5(13) . . . . ?
C31 C32 C33 C34 3.5(14) . . . . ?
C32 C33 C34 O1 21.0(15) . . . . ?
C34 O1 C31 C32 40.8(12) . . . . ?
C35 O2 C38 C37 23.6(12) . . . . ?
C35 C36 C37 C38 35.8(13) . . . . ?
C36 C37 C38 O2 -36.7(12) . . . . ?
C38 O2 C35 C36 -0.3(13) . . . . ?
Li1 O1 C31 C32 -94.5(11) . . . . ?
Li1 O1 C34 C33 96.2(13) . . . . ?
Li1 C1 C2 Fe1 163.2(11) . . . . ?
Li1 C1 C2 C3 -139.3(10) . . . . ?
Li1 C1 C4JA Fe1 -150.7(7) . . . . ?
Li1 C1 C4JA C4 150.9(8) . . . . ?
Li1 C11 C12 Fe2 160.2(10) . . . . ?
Li1 C11 C12 C13 -141.6(9) . . . . ?
Li1 C11 C15 Fe2 -150.0(7) . . . . ?
Li1 C11 C15 C14 152.3(8) . . . . ?
Li1 C21 C22 Fe3 160.5(10) . . . . ?
Li1 C21 C22 C23 -141.6(10) . . . . ?
Li1 C21 C25 Fe3 -150.0(6) . . . . ?
Li1 C21 C25 C24 151.6(8) . . . . ?
Li2 O2 C35 C36 137.6(10) . . . . ?
Li2 O2 C38 C37 -112.8(10) . . . . ?
Li2 C8JA C10 Fe1 164.3(10) . . . . ?
Li2 C8JA C10 C9 -137.9(10) . . . . ?
Li2 C16 C17 Fe2 -149.7(6) . . . . ?
Li2 C16 C17 C18 152.3(8) . . . . ?
Li2 C16 C20 Fe2 162.2(10) . . . . ?
Li2 C16 C20 C0AA -139.8(10) . . . . ?
Li2 C26 C27 Fe3 -149.8(6) . . . . ?
Li2 C26 C27 C28 151.5(8) . . . . ?
Li2 C26 C30 Fe3 164.7(11) . . . . ?
Li2 C26 C30 C29 -137.7(11) . . . . ?
Lu2 C39 C40 Fe4 78.8(4) . . . . ?
Lu2 C39 C40 C41 136.8(7) . . . . ?
Lu2 C39 C43 Fe4 -70.1(7) . . . . ?
Lu2 C39 C43 C42 -129.1(9) . . . . ?
Lu2 C44 C45 Fe4 -72.4(6) . . . . ?
Lu2 C44 C45 C46 -131.3(8) . . . . ?
Lu2 C44 C48 Fe4 77.5(5) . . . . ?
Lu2 C44 C48 C47 134.7(8) . . . . ?
Lu2 C49 C50 Fe5 75.6(5) . . . . ?
Lu2 C49 C50 C51 133.4(7) . . . . ?
Lu2 C49 C53 Fe5 -73.9(5) . . . . ?
Lu2 C49 C53 C52 -132.0(7) . . . . ?
Lu2 C54 C55 Fe5 -75.6(5) . . . . ?
Lu2 C54 C55 C56 -133.4(6) . . . . ?
Lu2 C54 C58 Fe5 75.9(5) . . . . ?
Lu2 C54 C58 C57 133.9(7) . . . . ?
Lu2 C59 C60 Fe6 -72.7(4) . . . . ?
Lu2 C59 C60 C61 -131.0(6) . . . . ?
Lu2 C59 C63 Fe6 75.0(4) . . . . ?
Lu2 C59 C63 C62 132.7(6) . . . . ?
Lu2 C64 C65 Fe6 74.1(5) . . . . ?
Lu2 C64 C65 C66 132.2(6) . . . . ?
Lu2 C64 C68 Fe6 -74.3(4) . . . . ?
Lu2 C64 C68 C67 -132.4(6) . . . . ?
Fe4 C39 C40 C41 58.0(7) . . . . ?
Fe4 C39 C43 C42 -59.0(8) . . . . ?
Fe4 C40 C41 C42 59.7(7) . . . . ?
Fe4 C41 C42 C43 58.7(8) . . . . ?
Fe4 C42 C43 C39 60.2(7) . . . . ?
Fe4 C44 C45 C46 -58.9(7) . . . . ?
Fe4 C44 C48 C47 57.3(8) . . . . ?
Fe4 C45 C46 C47 -59.1(9) . . . . ?
Fe4 C46 C47 C48 -60.5(8) . . . . ?
Fe4 C47 C48 C44 -57.9(8) . . . . ?
Fe5 C49 C50 C51 57.9(7) . . . . ?
Fe5 C49 C53 C52 -58.1(6) . . . . ?
Fe5 C50 C51 C52 59.6(6) . . . . ?
Fe5 C51 C52 C53 59.7(6) . . . . ?
Fe5 C52 C53 C49 58.9(6) . . . . ?
Fe5 C54 C55 C56 -57.7(6) . . . . ?
Fe5 C54 C58 C57 58.0(6) . . . . ?
Fe5 C55 C56 C57 -59.6(6) . . . . ?
Fe5 C56 C57 C58 -59.3(6) . . . . ?
Fe5 C57 C58 C54 -58.6(6) . . . . ?
Fe6 C59 C60 C61 -58.4(6) . . . . ?
Fe6 C59 C63 C62 57.7(6) . . . . ?
Fe6 C60 C61 C62 -59.3(6) . . . . ?
Fe6 C61 C62 C63 -59.7(6) . . . . ?
Fe6 C62 C63 C59 -58.6(6) . . . . ?
Fe6 C64 C65 C66 58.2(6) . . . . ?
Fe6 C64 C68 C67 -58.1(6) . . . . ?
Fe6 C65 C66 C67 59.8(6) . . . . ?
Fe6 C66 C67 C68 59.4(6) . . . . ?
Fe6 C67 C68 C64 58.9(6) . . . . ?
O3 C69 C70 C71 18(2) . . . . ?
O4 C73 C74 C75 -14.8(17) . . . . ?
C39 C40 C41 Fe4 -58.7(7) . . . . ?
C39 C40 C41 C42 1.0(12) . . . . ?
C40 C39 C43 Fe4 58.9(6) . . . . ?
C40 C39 C43 C42 -0.1(11) . . . . ?
C40 C41 C42 Fe4 -59.8(7) . . . . ?
C40 C41 C42 C43 -1.1(12) . . . . ?
C41 C42 C43 Fe4 -59.4(8) . . . . ?
C41 C42 C43 C39 0.8(12) . . . . ?
C43 C39 C40 Fe4 -58.6(6) . . . . ?
C43 C39 C40 C41 -0.6(11) . . . . ?
C44 C45 C46 Fe4 60.0(7) . . . . ?
C44 C45 C46 C47 0.9(13) . . . . ?
C45 C44 C48 Fe4 -59.1(6) . . . . ?
C45 C44 C48 C47 -1.9(12) . . . . ?
C45 C46 C47 Fe4 58.5(8) . . . . ?
C45 C46 C47 C48 -2.0(13) . . . . ?
C46 C47 C48 Fe4 60.4(8) . . . . ?
C46 C47 C48 C44 2.5(13) . . . . ?
C48 C44 C45 Fe4 59.4(6) . . . . ?
C48 C44 C45 C46 0.6(11) . . . . ?
C49 C50 C51 Fe5 -58.6(6) . . . . ?
C49 C50 C51 C52 1.0(11) . . . . ?
C50 C49 C53 Fe5 59.8(5) . . . . ?
C50 C49 C53 C52 1.6(10) . . . . ?
C50 C51 C52 Fe5 -59.6(6) . . . . ?
C50 C51 C52 C53 0.1(10) . . . . ?
C51 C52 C53 Fe5 -60.0(7) . . . . ?
C51 C52 C53 C49 -1.1(11) . . . . ?
C53 C49 C50 Fe5 -59.5(5) . . . . ?
C53 C49 C50 C51 -1.6(10) . . . . ?
C54 C55 C56 Fe5 58.2(6) . . . . ?
C54 C55 C56 C57 -1.4(10) . . . . ?
C55 C54 C58 Fe5 -59.7(5) . . . . ?
C55 C54 C58 C57 -1.7(10) . . . . ?
C55 C56 C57 Fe5 59.6(6) . . . . ?
C55 C56 C57 C58 0.3(10) . . . . ?
C56 C57 C58 Fe5 59.5(6) . . . . ?
C56 C57 C58 C54 0.9(10) . . . . ?
C58 C54 C55 Fe5 59.6(6) . . . . ?
C58 C54 C55 C56 1.9(9) . . . . ?
C59 C60 C61 Fe6 59.2(6) . . . . ?
C59 C60 C61 C62 -0.1(10) . . . . ?
C60 C59 C63 Fe6 -58.9(5) . . . . ?
C60 C59 C63 C62 -1.2(9) . . . . ?
C60 C61 C62 Fe6 59.1(6) . . . . ?
C60 C61 C62 C63 -0.7(10) . . . . ?
C61 C62 C63 Fe6 59.9(6) . . . . ?
C61 C62 C63 C59 1.2(10) . . . . ?
C63 C59 C60 Fe6 59.2(5) . . . . ?
C63 C59 C60 C61 0.8(9) . . . . ?
C64 C65 C66 Fe6 -59.2(6) . . . . ?
C64 C65 C66 C67 0.6(10) . . . . ?
C65 C64 C68 Fe6 59.2(5) . . . . ?
C65 C64 C68 C67 1.1(9) . . . . ?
C65 C66 C67 Fe6 -59.4(6) . . . . ?
C65 C66 C67 C68 0.1(10) . . . . ?
C66 C67 C68 Fe6 -59.7(6) . . . . ?
C66 C67 C68 C64 -0.7(10) . . . . ?
C68 C64 C65 Fe6 -59.2(5) . . . . ?
C68 C64 C65 C66 -1.0(9) . . . . ?
C69 O3 C72 C71 39.9(17) . . . . ?
C69 C70 C71 C72 6(2) . . . . ?
C70 C71 C72 O3 -26.8(18) . . . . ?
C72 O3 C69 C70 -35.5(19) . . . . ?
C73 O4 C76 C75 -36.1(11) . . . . ?
C73 C74 C75 C76 -7.1(17) . . . . ?
C74 C75 C76 O4 26.1(13) . . . . ?
C76 O4 C73 C74 31.9(14) . . . . ?
Li3 O3 C69 C70 102.6(17) . . . . ?
Li3 O3 C72 C71 -98.5(14) . . . . ?
Li3 C39 C40 Fe4 160.0(10) . . . . ?
Li3 C39 C40 C41 -142.0(10) . . . . ?
Li3 C39 C43 Fe4 -149.2(7) . . . . ?
Li3 C39 C43 C42 151.8(9) . . . . ?
Li3 C49 C50 Fe5 162.8(11) . . . . ?
Li3 C49 C50 C51 -139.4(11) . . . . ?
Li3 C49 C53 Fe5 -151.6(7) . . . . ?
Li3 C49 C53 C52 150.3(8) . . . . ?
Li3 C59 C60 Fe6 -150.0(6) . . . . ?
Li3 C59 C60 C61 151.6(7) . . . . ?
Li3 C59 C63 Fe6 161.1(9) . . . . ?
Li3 C59 C63 C62 -141.2(9) . . . . ?
Li4 O4 C73 C74 -106.3(14) . . . . ?
Li4 O4 C76 C75 106.6(11) . . . . ?
Li4 C44 C45 Fe4 -148.3(7) . . . . ?
Li4 C44 C45 C46 152.8(9) . . . . ?
Li4 C44 C48 Fe4 163.0(12) . . . . ?
Li4 C44 C48 C47 -139.8(12) . . . . ?
Li4 C54 C55 Fe5 -152.0(7) . . . . ?
Li4 C54 C55 C56 150.3(8) . . . . ?
Li4 C54 C58 Fe5 164.6(10) . . . . ?
Li4 C54 C58 C57 -137.4(10) . . . . ?
Li4 C64 C65 Fe6 164.6(11) . . . . ?
Li4 C64 C65 C66 -137.3(10) . . . . ?
Li4 C64 C68 Fe6 -150.6(7) . . . . ?
Li4 C64 C68 C67 151.3(8) . . . . ?
Lu3 C77 C78 Fe7 76.1(5) . . . . ?
Lu3 C77 C78 C79 133.9(7) . . . . ?
Lu3 C77 C81 Fe7 -73.8(5) . . . . ?
Lu3 C77 C81 C80 -131.9(7) . . . . ?
Lu3 C82 C83 Fe7 -75.5(5) . . . . ?
Lu3 C82 C83 C84 -133.4(7) . . . . ?
Lu3 C82 C86 Fe7 74.8(5) . . . . ?
Lu3 C82 C86 C85 132.6(7) . . . . ?
Lu3 C87 C88 Fe8 75.1(5) . . . . ?
Lu3 C87 C88 C89 133.6(7) . . . . ?
Lu3 C87 C91 Fe8 -73.1(5) . . . . ?
Lu3 C87 C91 C90 -130.6(7) . . . . ?
Lu3 C92 C93 Fe8 -74.3(5) . . . . ?
Lu3 C92 C93 C94 -131.7(7) . . . . ?
Lu3 C92 C96 Fe8 73.7(5) . . . . ?
Lu3 C92 C96 C95 132.4(7) . . . . ?
Lu3 C97 C98 Fe9 77.8(5) . . . . ?
Lu3 C97 C98 C99 135.9(7) . . . . ?
Lu3 C97 C101 Fe9 -75.2(6) . . . . ?
Lu3 C97 C101 C100 -133.4(8) . . . . ?
Lu3 C102 C103 Fe9 -78.0(5) . . . . ?
Lu3 C102 C103 C104 -137.5(7) . . . . ?
Lu3 C102 C106 Fe9 76.1(6) . . . . ?
Lu3 C102 C106 C105 134.4(8) . . . . ?
Fe7 C77 C78 C79 57.8(7) . . . . ?
Fe7 C77 C81 C80 -58.1(7) . . . . ?
Fe7 C78 C79 C80 59.5(7) . . . . ?
Fe7 C79 C80 C81 59.5(7) . . . . ?
Fe7 C80 C81 C77 58.8(7) . . . . ?
Fe7 C82 C83 C84 -58.0(6) . . . . ?
Fe7 C82 C86 C85 57.9(7) . . . . ?
Fe7 C83 C84 C85 -59.6(6) . . . . ?
Fe7 C84 C85 C86 -59.5(6) . . . . ?
Fe7 C85 C86 C82 -58.3(6) . . . . ?
Fe8 C87 C88 C89 58.5(7) . . . . ?
Fe8 C87 C91 C90 -57.4(6) . . . . ?
Fe8 C88 C89 C90 59.2(7) . . . . ?
Fe8 C89 C90 C91 60.2(6) . . . . ?
Fe8 C90 C91 C87 58.5(6) . . . . ?
Fe8 C92 C93 C94 -57.4(7) . . . . ?
Fe8 C92 C96 C95 58.7(7) . . . . ?
Fe8 C93 C94 C95 -59.6(7) . . . . ?
Fe8 C94 C95 C96 -59.5(6) . . . . ?
Fe8 C95 C96 C92 -59.5(6) . . . . ?
Fe9 C97 C98 C99 58.1(7) . . . . ?
Fe9 C97 C101 C100 -58.2(7) . . . . ?
Fe9 C98 C99 C100 59.8(7) . . . . ?
Fe9 C99 C100 C101 59.1(7) . . . . ?
Fe9 C100 C101 C97 58.7(7) . . . . ?
Fe9 C102 C103 C104 -59.4(7) . . . . ?
Fe9 C102 C106 C105 58.3(7) . . . . ?
Fe9 C103 C104 C105 -59.1(8) . . . . ?
Fe9 C104 C105 C106 -59.3(7) . . . . ?
Fe9 C105 C106 C102 -58.5(7) . . . . ?
O5 C107 C108 C109 -12.2(19) . . . . ?
O6 C111 C112 C113 -27.8(17) . . . . ?
C77 C78 C79 Fe7 -58.5(7) . . . . ?
C77 C78 C79 C80 1.0(11) . . . . ?
C78 C77 C81 Fe7 59.6(6) . . . . ?
C78 C77 C81 C80 1.5(10) . . . . ?
C78 C79 C80 Fe7 -59.5(7) . . . . ?
C78 C79 C80 C81 -0.1(11) . . . . ?
C79 C80 C81 Fe7 -59.7(7) . . . . ?
C79 C80 C81 C77 -0.9(11) . . . . ?
C81 C77 C78 Fe7 -59.3(6) . . . . ?
C81 C77 C78 C79 -1.5(10) . . . . ?
C82 C83 C84 Fe7 58.4(6) . . . . ?
C82 C83 C84 C85 -1.2(10) . . . . ?
C83 C82 C86 Fe7 -59.8(6) . . . . ?
C83 C82 C86 C85 -1.9(10) . . . . ?
C83 C84 C85 Fe7 59.5(6) . . . . ?
C83 C84 C85 C86 0.0(10) . . . . ?
C84 C85 C86 Fe7 59.6(6) . . . . ?
C84 C85 C86 C82 1.3(11) . . . . ?
C86 C82 C83 Fe7 59.8(6) . . . . ?
C86 C82 C83 C84 1.9(10) . . . . ?
C87 C88 C89 Fe8 -59.6(6) . . . . ?
C87 C88 C89 C90 -0.4(11) . . . . ?
C88 C87 C91 Fe8 58.7(6) . . . . ?
C88 C87 C91 C90 1.3(10) . . . . ?
C88 C89 C90 Fe8 -59.0(7) . . . . ?
C88 C89 C90 C91 1.2(11) . . . . ?
C89 C90 C91 Fe8 -60.0(7) . . . . ?
C89 C90 C91 C87 -1.6(11) . . . . ?
C91 C87 C88 Fe8 -59.0(6) . . . . ?
C91 C87 C88 C89 -0.5(10) . . . . ?
C92 C93 C94 Fe8 58.4(6) . . . . ?
C92 C93 C94 C95 -1.2(11) . . . . ?
C93 C92 C96 Fe8 -59.9(6) . . . . ?
C93 C92 C96 C95 -1.2(10) . . . . ?
C93 C94 C95 Fe8 59.9(6) . . . . ?
C93 C94 C95 C96 0.4(11) . . . . ?
C94 C95 C96 Fe8 60.0(7) . . . . ?
C94 C95 C96 C92 0.5(11) . . . . ?
C96 C92 C93 Fe8 58.9(5) . . . . ?
C96 C92 C93 C94 1.4(10) . . . . ?
C97 C98 C99 Fe9 -58.8(7) . . . . ?
C97 C98 C99 C100 1.0(12) . . . . ?
C98 C97 C101 Fe9 59.0(6) . . . . ?
C98 C97 C101 C100 0.8(10) . . . . ?
C98 C99 C100 Fe9 -59.5(7) . . . . ?
C98 C99 C100 C101 -0.4(12) . . . . ?
C99 C100 C101 Fe9 -59.0(7) . . . . ?
C99 C100 C101 C97 -0.3(11) . . . . ?
C101 C97 C98 Fe9 -59.2(6) . . . . ?
C101 C97 C98 C99 -1.1(10) . . . . ?
C102 C103 C104 Fe9 59.3(7) . . . . ?
C102 C103 C104 C105 0.2(11) . . . . ?
C103 C102 C106 Fe9 -59.6(6) . . . . ?
C103 C102 C106 C105 -1.3(10) . . . . ?
C103 C104 C105 Fe9 58.3(7) . . . . ?
C103 C104 C105 C106 -1.0(12) . . . . ?
C104 C105 C106 Fe9 60.0(7) . . . . ?
C104 C105 C106 C102 1.4(12) . . . . ?
C106 C102 C103 Fe9 60.1(6) . . . . ?
C106 C102 C103 C104 0.7(10) . . . . ?
C107 O5 C110 C109 -36.0(19) . . . . ?
C107 C108 C109 C110 -9(2) . . . . ?
C108 C109 C110 O5 28(2) . . . . ?
C110 O5 C107 C108 30.5(16) . . . . ?
C111 O6 C114 C113 19.5(15) . . . . ?
C111 C112 C113 C114 38.9(17) . . . . ?
C112 C113 C114 O6 -36.8(17) . . . . ?
C114 O6 C111 C112 5.0(15) . . . . ?
Li5 O5 C107 C108 -108.8(13) . . . . ?
Li5 O5 C110 C109 101.0(17) . . . . ?
Li5 C77 C78 Fe7 161.4(10) . . . . ?
Li5 C77 C78 C79 -140.8(10) . . . . ?
Li5 C77 C81 Fe7 -152.8(7) . . . . ?
Li5 C77 C81 C80 149.1(8) . . . . ?
Li5 C87 C88 Fe8 159.8(10) . . . . ?
Li5 C87 C88 C89 -141.7(10) . . . . ?
Li5 C87 C91 Fe8 -151.2(7) . . . . ?
Li5 C87 C91 C90 151.4(8) . . . . ?
Li5 C97 C98 Fe9 161.7(10) . . . . ?
Li5 C97 C98 C99 -140.2(10) . . . . ?
Li5 C97 C101 Fe9 -152.8(7) . . . . ?
Li5 C97 C101 C100 149.0(8) . . . . ?
Li6 O6 C111 C112 144.4(11) . . . . ?
Li6 O6 C114 C113 -117.3(12) . . . . ?
Li6 C82 C83 Fe7 -151.8(7) . . . . ?
Li6 C82 C83 C84 150.2(8) . . . . ?
Li6 C82 C86 Fe7 164.8(10) . . . . ?
Li6 C82 C86 C85 -137.3(10) . . . . ?
Li6 C92 C93 Fe8 -151.5(7) . . . . ?
Li6 C92 C93 C94 151.1(8) . . . . ?
Li6 C92 C96 Fe8 163.3(10) . . . . ?
Li6 C92 C96 C95 -138.1(10) . . . . ?
Li6 C102 C103 Fe9 -154.0(6) . . . . ?
Li6 C102 C103 C104 146.6(8) . . . . ?
Li6 C102 C106 Fe9 169.9(11) . . . . ?
Li6 C102 C106 C105 -131.8(11) . . . . ?
O1C C1C C2C C3C -33.4(14) . . . . ?
O2C C2KA C5C C6C 19(3) . . . . ?
O3C C8C C9C C10C -43.4(12) . . . . ?
O4C C12C C13C C14C 11.7(13) . . . . ?
C1C O1C C4C C3C 14.5(14) . . . . ?
C1C C2C C3C C4C 41.7(14) . . . . ?
C2C C3C C4C O1C -35.2(14) . . . . ?
C2KA O2C C7C C6C -9(2) . . . . ?
C2KA C5C C6C C7C -25(3) . . . . ?
C4C O1C C1C C2C 12.4(15) . . . . ?
C5C C6C C7C O2C 21(2) . . . . ?
C7C O2C C2KA C5C -5(2) . . . . ?
C8C O3C C11C C10C -7.4(12) . . . . ?
C8C C9C C10C C11C 37.5(12) . . . . ?
C9C C10C C11C O3C -19.7(12) . . . . ?
C11C O3C C8C C9C 31.9(12) . . . . ?
C12C O4C C15C C14C -33.4(18) . . . . ?
C12C C13C C14C C15C -31.4(16) . . . . ?
C13C C14C C15C O4C 39.7(18) . . . . ?
C15C O4C C12C C13C 12.3(15) . . . . ?
Li1C O1C C1C C2C -152.9(12) . . . . ?
Li1C O1C C4C C3C 177.7(12) . . . . ?
Li1C O2C C2KA C5C 152.5(15) . . . . ?
Li1C O2C C7C C6C -167.5(13) . . . . ?
Li1C O3C C8C C9C -140.8(12) . . . . ?
Li1C O3C C11C C10C 165.7(11) . . . . ?
Li1C O4C C12C C13C -166.6(12) . . . . ?
Li1C O4C C15C C14C 145.5(15) . . . . ?
O1S C2S C3S C4S -15.7(17) . . . . ?
C2S O1S C5S C4S 29.9(16) . . . . ?
C2S C3S C4S C5S 33.1(16) . . . . ?
C3S C4S C5S O1S -38.8(15) . . . . ?
C5S O1S C2S C3S -8.3(18) . . . . ?
O5C C16C C17C C18C 16(2) . . . . ?
O6C C20C C21C C22C 30(2) . . . . ?
O7C C24C C25C C26C -26.2(16) . . . . ?
O8C C28C C29C C30C -27.0(12) . . . . ?
C16C O5C C19C C18C 5.3(18) . . . . ?
C16C C17C C18C C19C -13(3) . . . . ?
C17C C18C C19C O5C 5(2) . . . . ?
C19C O5C C16C C17C -13.0(18) . . . . ?
C20C O6C C23C C22C -5(2) . . . . ?
C20C C21C C22C C23C -31(2) . . . . ?
C21C C22C C23C O6C 23(2) . . . . ?
C23C O6C C20C C21C -15(2) . . . . ?
C24C O7C C27C C26C 0.1(18) . . . . ?
C24C C25C C26C C27C 25.5(17) . . . . ?
C25C C26C C27C O7C -16.2(18) . . . . ?
C27C O7C C24C C25C 16.6(16) . . . . ?
C28C O8C C31C C30C 20.4(12) . . . . ?
C28C C29C C30C C31C 38.2(11) . . . . ?
C29C C30C C31C O8C -36.3(11) . . . . ?
C31C O8C C28C C29C 4.2(12) . . . . ?
Li2C O5C C16C C17C 147.4(14) . . . . ?
Li2C O5C C19C C18C -156.0(14) . . . . ?
Li2C O6C C20C C21C 168.8(14) . . . . ?
Li2C O6C C23C C22C 171.8(15) . . . . ?
Li2C O7C C24C C25C -162.6(12) . . . . ?
Li2C O7C C27C C26C 179.2(13) . . . . ?
Li2C O8C C28C C29C 174.6(10) . . . . ?
Li2C O8C C31C C30C -148.3(11) . . . . ?
O6S C7S C8S C9S -2(5) . . . . ?
C7S O6S C10S C9S -21(4) . . . . ?
C7S C8S C9S C10S -12(5) . . . . ?
C8S C9S C10S O6S 20(4) . . . . ?
C10S O6S C7S C8S 15(4) . . . . ?
O9C C32C C33C C34C -28(2) . . . . ?
O10C C36C C37C C38C 32.7(19) . . . . ?
O11C C40C C41C C42C -23.3(13) . . . . ?
O12C C44C C45C C46C -22.6(12) . . . . ?
C32C O9C C35C C34C 13.0(17) . . . . ?
C32C C33C C34C C35C 34.7(19) . . . . ?
C33C C34C C35C O9C -30.3(17) . . . . ?
C35C O9C C32C C33C 9(2) . . . . ?
C36C O10C C39C C38C -6(2) . . . . ?
C36C C37C C38C C39C -35(2) . . . . ?
C37C C38C C39C O10C 26(2) . . . . ?
C39C O10C C36C C37C -17(2) . . . . ?
C40C O11C C43C C42C 23.6(14) . . . . ?
C40C C41C C42C C43C 36.4(13) . . . . ?
C41C C42C C43C O11C -37.7(14) . . . . ?
C43C O11C C40C C41C 0.2(12) . . . . ?
C44C O12C C47C C46C 25.4(14) . . . . ?
C44C C45C C46C C47C 36.7(13) . . . . ?
C45C C46C C47C O12C -38.8(14) . . . . ?
C47C O12C C44C C45C -1.1(13) . . . . ?
Li3C O9C C32C C33C 175.3(15) . . . . ?
Li3C O9C C35C C34C -152.4(14) . . . . ?
Li3C O10C C36C C37C 177.5(16) . . . . ?
Li3C O10C C39C C38C 163.8(15) . . . . ?
Li3C O11C C40C C41C -156.4(11) . . . . ?
Li3C O11C C43C C42C 177.8(12) . . . . ?
Li3C O12C C44C C45C 173.0(11) . . . . ?
Li3C O12C C47C C46C -148.5(13) . . . . ?
O11S C12S C13S C14S -10(4) . . . . ?
C12S O11S C15S C14S 1(3) . . . . ?
C12S C13S C14S C15S 11(4) . . . . ?
C13S C14S C15S O11S -7(4) . . . . ?
C15S O11S C12S C13S 6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tl078
_database_code_depnum_ccdc_archive 'CCDC 1986941'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;TAMU
United States of America
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT411_tl078               
;
PROBLEM: Short Inter H...H Contact  H15C     ..H30A     .       1.92 Ang.  
RESPONSE: THF molecules show unusually large thermal ellipsoids, 
suggesting disorder. No efforts were made to model this disorder. 
The hydrogen atoms attached to these moieties indicate short
inter H...H contacts.
;
_vrf_PLAT987_tl078               
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Done
;
# end Validation Reply Form



_audit_creation_date             2019-02-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H40 Fe3 Li2 O2 Yb, C16 H32 Li O4, C4 H8 O'
_chemical_formula_sum            'C58 H80 Fe3 Li3 O7 Yb'
_chemical_formula_weight         1250.63
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   28.077(3)
_cell_length_b                   32.756(4)
_cell_length_c                   20.619(2)
_cell_angle_alpha                90
_cell_angle_beta                 120.475(2)
_cell_angle_gamma                90
_cell_volume                     16344(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      33.128
_cell_measurement_theta_min      3.220
_shelx_estimated_absorpt_T_max   0.561
_shelx_estimated_absorpt_T_min   0.419
_exptl_absorpt_coefficient_mu    2.535
_exptl_absorpt_correction_T_max  0.2851
_exptl_absorpt_correction_T_min  0.1042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1624 before and 0.1066 after correction. The Ratio of minimum to maximum transmission is 0.3655. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7692
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.258
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            397333
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                34214
_reflns_number_total             37402
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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)'
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 
;
 Flack x determined using 15532 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.064(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1945
_refine_ls_number_reflns         37402
_refine_ls_number_restraints     662
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+131.7620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1054
_refine_special_details          ?
_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
O1 \\sim O2 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim
C37 \\sim C38 \\sim O5 \\sim O6 \\sim C107 \\sim C108 \\sim C109 \\sim C110
\\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim O2C \\sim O4C \\sim C5C \\sim
C6C \\sim C7C \\sim C8C \\sim C13C \\sim C14C \\sim C15C \\sim C16C \\sim O8C
\\sim C29C \\sim C30C \\sim C31C \\sim C32C \\sim O6S \\sim C7S \\sim C8S \\sim
C9S \\sim C10S \\sim O10C \\sim O11C \\sim C37C \\sim C38C \\sim C39C \\sim
C40C \\sim C41C \\sim C42C \\sim C43C \\sim C44C \\sim O11S \\sim C12S \\sim
C13S \\sim C14S \\sim C15S: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Rigid body (RIGU) restrains
 O1, O2, C31, C32, C33, C34, C35, C36, C37, C38, O5, O6, C107, C108, C109,
 C110, C111, C112, C113, C114, O2C, O4C, C5C, C6C, C7C, C8C, C13C, C14C, C15C,
 C16C, O8C, C29C, C30C, C31C, C32C, O6S, C7S, C8S, C9S, C10S, O10C, O11C, C37C,
 C38C, C39C, C40C, C41C, C42C, C43C, C44C, O11S, C12S, C13S, C14S, C15S
 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:
 C7(H7), C68(H68), C103(H103), C104(H104)
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), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B),
  C75(H75A,H75B), C76(H76A,H76B), C105(H10A,H10B), C107(H10C,H10D), C108(H10E,
 H10F), C109(H10G,H10H), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F),
 C113(H11G,H11H), C114(H11I,H11J), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,
 H3CB), C4C(H4CA,H4CB), C5C(H5CA,H5CB), C6C(H6CA,H6CB), C7C(H7CA,H7CB),
 C8C(H8CA,H8CB), C9C(H9CA,H9CB), C10C(H10I,H10J), C11C(H11K,H11L), C12C(H12A,
 H12B), C13C(H13A,H13B), C14C(H14A,H14B), C15C(H15A,H15B), C16C(H16A,H16B),
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C17C(H17A,
 H17B), C18C(H18A,H18B), C19C(H19A,H19B), C20C(H20A,H20B), C21C(H21A,H21B),
 C22C(H22A,H22B), C23C(H23A,H23B), C24C(H24A,H24B), C25C(H25A,H25B), C26C(H26A,
 H26B), C27C(H27A,H27B), C28C(H28A,H28B), C29C(H29A,H29B), C30C(H30A,H30B),
 C31C(H31C,H31D), C32C(H32C,H32D), C7S(H7SA,H7SB), C8S(H8SA,H8SB), C9S(H9SA,
 H9SB), C10S(H10K,H10L), C33C(H33C,H33D), C34C(H34C,H34D), C35C(H35C,H35D),
 C36C(H36C,H36D), C37C(H37C,H37D), C38C(H38C,H38D), C39C(H39A,H39B), C40C(H40A,
 H40B), C41C(H41A,H41B), C42C(H42A,H42B), C43C(H43A,H43B), C44C(H44A,H44B),
 C45C(H45A,H45B), C46C(H46A,H46B), C47C(H47A,H47B), C48C(H48A,H48B), C12S(H12C,
 H12D), C13S(H13C,H13D), C14S(H14C,H14D), C15S(H15C,H15D)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), 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), C40(H40),
 C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50),
  C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58),
 C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C78(H78),
  C79(H79), C80(H80), C81(H81), C83(H83), C84(H84), C85(H85), C86(H86),
 C88(H88), C89(H89), C90(H90), C91(H91), C93(H93), C94(H94), C95(H95), C96(H96),
  C98(H98), C99(H99), C100(H100), C101(H101)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55202(2) 0.21841(2) -0.00591(2) 0.01101(6) Uani 1 1 d . . . . .
Fe1 Fe 0.46138(4) 0.14853(3) -0.06059(5) 0.01131(19) Uani 1 1 d . . . . .
Fe2 Fe 0.51621(4) 0.31152(3) -0.01212(6) 0.0136(2) Uani 1 1 d . . . . .
Fe3 Fe 0.67908(4) 0.19508(4) 0.05778(6) 0.0209(2) Uani 1 1 d . . . . .
O1 O 0.5292(3) 0.2407(2) -0.2385(4) 0.0324(14) Uani 1 1 d . U . . .
O2 O 0.5636(3) 0.21329(19) 0.2233(4) 0.0314(14) Uani 1 1 d . U . . .
C1 C 0.4790(3) 0.1871(2) -0.1263(4) 0.0153(14) Uani 1 1 d . . . . .
C2 C 0.4819(3) 0.1443(2) -0.1421(4) 0.0164(14) Uani 1 1 d . . . . .
H2 H 0.513842 0.131460 -0.137456 0.020 Uiso 1 1 calc R . . . .
C3 C 0.4309(3) 0.1240(2) -0.1654(4) 0.0179(14) Uani 1 1 d . . . . .
H3 H 0.423317 0.096012 -0.178335 0.022 Uiso 1 1 calc R . . . .
C4 C 0.3934(3) 0.1534(2) -0.1657(4) 0.0181(14) Uani 1 1 d . . . . .
H4 H 0.356204 0.148799 -0.178685 0.022 Uiso 1 1 calc R . . . .
C5 C 0.4232(3) 0.1913(2) -0.1423(4) 0.0156(14) Uani 1 1 d . . . . .
H5 H 0.407736 0.216217 -0.137935 0.019 Uiso 1 1 calc R . . . .
C6 C 0.5187(3) 0.1659(2) 0.0490(4) 0.0139(13) Uani 1 1 d . . . . .
C7 C 0.5243(3) 0.1236(2) 0.0361(4) 0.0164(14) Uani 1 1 d . . . . .
H7 H 0.558350 0.111185 0.040518 0.020 Uiso 1 1 calc R . . . .
C8 C 0.4737(3) 0.1019(2) 0.0121(4) 0.0194(15) Uani 1 1 d . . . . .
H8 H 0.467331 0.073745 -0.000738 0.023 Uiso 1 1 calc R . . . .
C9 C 0.4350(3) 0.1301(2) 0.0109(4) 0.0184(15) Uani 1 1 d . . . . .
H9 H 0.397978 0.124363 -0.002405 0.022 Uiso 1 1 calc R . . . .
C10 C 0.4623(3) 0.1686(2) 0.0337(4) 0.0143(14) Uani 1 1 d . . . . .
H10 H 0.445662 0.192908 0.038183 0.017 Uiso 1 1 calc R . . . .
C11 C 0.5310(4) 0.2798(2) -0.0873(4) 0.0193(16) Uani 1 1 d . . . . .
C12 C 0.4770(4) 0.2982(2) -0.1239(4) 0.0226(16) Uani 1 1 d . . . . .
H12 H 0.443352 0.283471 -0.151803 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4805(4) 0.3412(3) -0.1129(4) 0.0264(18) Uani 1 1 d . . . . .
H13 H 0.450250 0.359599 -0.131117 0.032 Uiso 1 1 calc R . . . .
C14 C 0.5370(4) 0.3514(2) -0.0699(5) 0.0251(18) Uani 1 1 d . . . . .
H14 H 0.551725 0.378019 -0.053791 0.030 Uiso 1 1 calc R . . . .
C15 C 0.5679(4) 0.3147(3) -0.0551(5) 0.0245(17) Uani 1 1 d . . . . .
H15 H 0.607116 0.313200 -0.028086 0.029 Uiso 1 1 calc R . . . .
C16 C 0.5290(3) 0.2666(2) 0.0668(4) 0.0151(14) Uani 1 1 d . . . . .
C17 C 0.4739(4) 0.2837(2) 0.0313(5) 0.0191(15) Uani 1 1 d . . . . .
H17 H 0.441067 0.268090 0.003795 0.023 Uiso 1 1 calc R . . . .
C18 C 0.4745(3) 0.3267(2) 0.0422(4) 0.0185(15) Uani 1 1 d . . . . .
H18 H 0.443332 0.344199 0.023841 0.022 Uiso 1 1 calc R . . . .
C19 C 0.5312(3) 0.3382(2) 0.0861(4) 0.0194(15) Uani 1 1 d . . . . .
H19 H 0.544881 0.365056 0.102195 0.023 Uiso 1 1 calc R . . . .
C20 C 0.5635(3) 0.3022(2) 0.1013(4) 0.0187(15) Uani 1 1 d . . . . .
H20 H 0.602681 0.301590 0.130450 0.022 Uiso 1 1 calc R . . . .
C21 C 0.6141(3) 0.1977(3) -0.0534(4) 0.0205(16) Uani 1 1 d . . . . .
C22 C 0.6630(4) 0.2190(3) -0.0418(5) 0.030(2) Uani 1 1 d . . . . .
H22 H 0.664019 0.247173 -0.051728 0.036 Uiso 1 1 calc R . . . .
C23 C 0.7094(4) 0.1923(4) -0.0136(5) 0.039(3) Uani 1 1 d . . . . .
H23 H 0.745600 0.199496 -0.002105 0.047 Uiso 1 1 calc R . . . .
C24 C 0.6914(4) 0.1529(3) -0.0057(5) 0.033(2) Uani 1 1 d . . . . .
H24 H 0.713131 0.128810 0.012431 0.039 Uiso 1 1 calc R . . . .
C25 C 0.6344(4) 0.1569(3) -0.0306(5) 0.0255(19) Uani 1 1 d . . . . .
H25 H 0.611890 0.134844 -0.032132 0.031 Uiso 1 1 calc R . . . .
C26 C 0.6410(3) 0.2128(3) 0.1176(4) 0.0208(16) Uani 1 1 d . . . . .
C27 C 0.6835(3) 0.2423(3) 0.1265(5) 0.0266(18) Uani 1 1 d . . . . .
H27 H 0.676571 0.270452 0.113993 0.032 Uiso 1 1 calc R . . . .
C28 C 0.7354(4) 0.2239(4) 0.1554(6) 0.040(3) Uani 1 1 d . . . . .
H28 H 0.768428 0.236776 0.164164 0.048 Uiso 1 1 calc R . . . .
C29 C 0.7292(4) 0.1827(4) 0.1692(5) 0.039(3) Uani 1 1 d . . . . .
H29 H 0.757796 0.162792 0.190150 0.047 Uiso 1 1 calc R . . . .
C30 C 0.6716(4) 0.1758(3) 0.1459(5) 0.030(2) Uani 1 1 d . . . . .
H30 H 0.656518 0.150379 0.148959 0.036 Uiso 1 1 calc R . . . .
C31 C 0.5510(5) 0.2158(4) -0.2724(7) 0.052(3) Uani 1 1 d . U . . .
H31A H 0.525611 0.214551 -0.327575 0.062 Uiso 1 1 calc R . . . .
H31B H 0.557511 0.187801 -0.251701 0.062 Uiso 1 1 calc R . . . .
C32 C 0.6053(6) 0.2365(5) -0.2534(8) 0.066(3) Uani 1 1 d . U . . .
H32A H 0.636882 0.221457 -0.212548 0.080 Uiso 1 1 calc R . . . .
H32B H 0.609664 0.236900 -0.298090 0.080 Uiso 1 1 calc R . . . .
C33 C 0.6032(7) 0.2789(5) -0.2289(8) 0.071(4) Uani 1 1 d . U . . .
H33A H 0.610985 0.299219 -0.257832 0.086 Uiso 1 1 calc R . . . .
H33B H 0.629664 0.282657 -0.174495 0.086 Uiso 1 1 calc R . . . .
C34 C 0.5425(6) 0.2817(4) -0.2470(7) 0.053(3) Uani 1 1 d . U . . .
H34A H 0.539307 0.300201 -0.211427 0.063 Uiso 1 1 calc R . . . .
H34B H 0.517840 0.291568 -0.298974 0.063 Uiso 1 1 calc R . . . .
C35 C 0.6053(5) 0.2287(3) 0.2945(6) 0.041(2) Uani 1 1 d . U . . .
H35A H 0.640991 0.231234 0.295936 0.049 Uiso 1 1 calc R . . . .
H35B H 0.610381 0.210290 0.335544 0.049 Uiso 1 1 calc R . . . .
C36 C 0.5852(4) 0.2703(4) 0.3029(7) 0.051(3) Uani 1 1 d . U . . .
H36A H 0.591908 0.274021 0.354493 0.061 Uiso 1 1 calc R . . . .
H36B H 0.604458 0.292370 0.292235 0.061 Uiso 1 1 calc R . . . .
C37 C 0.5238(4) 0.2708(3) 0.2458(6) 0.038(2) Uani 1 1 d . U . . .
H37A H 0.514998 0.291737 0.206647 0.045 Uiso 1 1 calc R . . . .
H37B H 0.502174 0.276574 0.270548 0.045 Uiso 1 1 calc R . . . .
C38 C 0.5112(4) 0.2282(3) 0.2116(5) 0.0329(19) Uani 1 1 d . U . . .
H38A H 0.497257 0.210453 0.237199 0.039 Uiso 1 1 calc R . . . .
H38B H 0.483248 0.229348 0.157310 0.039 Uiso 1 1 calc R . . . .
Li1 Li 0.5356(6) 0.2251(4) -0.1447(8) 0.017(3) Uani 1 1 d . . . . .
Li2 Li 0.5695(6) 0.2118(4) 0.1344(8) 0.018(3) Uani 1 1 d . . . . .
Yb2 Yb 0.55456(2) 0.44997(2) 0.49149(2) 0.01150(9) Uani 1 1 d . . . . .
Fe4 Fe 0.68133(4) 0.47445(4) 0.55165(6) 0.0189(2) Uani 1 1 d . . . . .
Fe5 Fe 0.51947(5) 0.35723(3) 0.49096(6) 0.0141(2) Uani 1 1 d . . . . .
Fe6 Fe 0.46409(4) 0.51936(3) 0.43403(6) 0.0137(2) Uani 1 1 d . . . . .
O3 O 0.5243(3) 0.42342(18) 0.2565(3) 0.0241(12) Uani 1 1 d . . . . .
O4 O 0.5927(3) 0.45314(18) 0.7347(3) 0.0249(12) Uani 1 1 d . . . . .
C39 C 0.6162(3) 0.4687(3) 0.4412(4) 0.0193(15) Uani 1 1 d . . . . .
C40 C 0.6365(4) 0.5100(3) 0.4581(5) 0.0248(18) Uani 1 1 d . . . . .
H40 H 0.614607 0.533081 0.453719 0.030 Uiso 1 1 calc R . . . .
C41 C 0.6942(4) 0.5117(3) 0.4822(5) 0.033(2) Uani 1 1 d . . . . .
H41 H 0.716729 0.535421 0.496709 0.039 Uiso 1 1 calc R . . . .
C42 C 0.7112(4) 0.4711(4) 0.4802(5) 0.035(2) Uani 1 1 d . . . . .
H42 H 0.747421 0.462713 0.493463 0.042 Uiso 1 1 calc R . . . .
C43 C 0.6642(4) 0.4453(3) 0.4548(4) 0.0284(19) Uani 1 1 d . . . . .
H43 H 0.664303 0.416698 0.447757 0.034 Uiso 1 1 calc R . . . .
C44 C 0.6442(3) 0.4586(3) 0.6130(4) 0.0194(15) Uani 1 1 d . . . . .
C45 C 0.6714(3) 0.4973(3) 0.6358(4) 0.0224(16) Uani 1 1 d . . . . .
H45 H 0.653602 0.522244 0.634666 0.027 Uiso 1 1 calc R . . . .
C46 C 0.7290(4) 0.4935(4) 0.6605(5) 0.035(2) Uani 1 1 d . . . . .
H46 H 0.755280 0.515082 0.677932 0.042 Uiso 1 1 calc R . . . .
C47 C 0.7398(4) 0.4522(3) 0.6544(5) 0.034(2) Uani 1 1 d . . . . .
H47 H 0.774259 0.440704 0.666113 0.041 Uiso 1 1 calc R . . . .
C48 C 0.6885(4) 0.4309(3) 0.6271(5) 0.0269(18) Uani 1 1 d . . . . .
H48 H 0.684158 0.402227 0.619266 0.032 Uiso 1 1 calc R . . . .
C49 C 0.5357(4) 0.3870(2) 0.4150(4) 0.0189(15) Uani 1 1 d . . . . .
C50 C 0.5721(4) 0.3522(2) 0.4498(5) 0.0231(17) Uani 1 1 d . . . . .
H50 H 0.611298 0.353640 0.478060 0.028 Uiso 1 1 calc R . . . .
C51 C 0.5407(4) 0.3158(2) 0.4357(4) 0.0222(17) Uani 1 1 d . . . . .
H51 H 0.555264 0.289242 0.452971 0.027 Uiso 1 1 calc R . . . .
C52 C 0.4846(4) 0.3258(2) 0.3920(4) 0.0244(17) Uani 1 1 d . . . . .
H52 H 0.454504 0.307343 0.374723 0.029 Uiso 1 1 calc R . . . .
C53 C 0.4808(4) 0.3684(2) 0.3781(4) 0.0215(16) Uani 1 1 d . . . . .
H53 H 0.447196 0.382837 0.348739 0.026 Uiso 1 1 calc R . . . .
C54 C 0.5316(3) 0.4034(2) 0.5669(4) 0.0166(14) Uani 1 1 d . . . . .
C55 C 0.5660(3) 0.3685(2) 0.6034(4) 0.0191(15) Uani 1 1 d . . . . .
H55 H 0.605248 0.369418 0.632290 0.023 Uiso 1 1 calc R . . . .
C56 C 0.5342(4) 0.3324(2) 0.5907(4) 0.0234(17) Uani 1 1 d . . . . .
H56 H 0.548066 0.305809 0.608891 0.028 Uiso 1 1 calc R . . . .
C57 C 0.4780(4) 0.3436(2) 0.5462(5) 0.0222(16) Uani 1 1 d . . . . .
H57 H 0.447221 0.325764 0.529149 0.027 Uiso 1 1 calc R . . . .
C58 C 0.4756(3) 0.3866(2) 0.5312(4) 0.0180(15) Uani 1 1 d . . . . .
H58 H 0.442639 0.401881 0.502386 0.022 Uiso 1 1 calc R . . . .
C59 C 0.4816(3) 0.4797(2) 0.3704(4) 0.0181(15) Uani 1 1 d . . . . .
C60 C 0.4255(3) 0.4753(2) 0.3549(4) 0.0181(15) Uani 1 1 d . . . . .
H60 H 0.410518 0.450425 0.360566 0.022 Uiso 1 1 calc R . . . .
C61 C 0.3954(3) 0.5125(3) 0.3303(5) 0.0240(17) Uani 1 1 d . . . . .
H61 H 0.358296 0.516936 0.318000 0.029 Uiso 1 1 calc R . . . .
C62 C 0.4318(4) 0.5418(2) 0.3278(5) 0.0251(17) Uani 1 1 d . . . . .
H62 H 0.423336 0.569608 0.313293 0.030 Uiso 1 1 calc R . . . .
C63 C 0.4834(3) 0.5220(2) 0.3511(4) 0.0201(15) Uani 1 1 d . . . . .
H63 H 0.514577 0.534826 0.353559 0.024 Uiso 1 1 calc R . . . .
C64 C 0.5219(3) 0.5033(2) 0.5454(4) 0.0142(13) Uani 1 1 d . . . . .
C65 C 0.4655(3) 0.5019(2) 0.5298(4) 0.0163(15) Uani 1 1 d . . . . .
H65 H 0.448469 0.478250 0.535654 0.020 Uiso 1 1 calc R . . . .
C66 C 0.4386(3) 0.5405(3) 0.5045(4) 0.0218(16) Uani 1 1 d . . . . .
H66 H 0.401666 0.546723 0.490927 0.026 Uiso 1 1 calc R . . . .
C67 C 0.4776(4) 0.5678(2) 0.5036(5) 0.0223(16) Uani 1 1 d . . . . .
H67 H 0.471388 0.595699 0.488930 0.027 Uiso 1 1 calc R . . . .
C68 C 0.5279(3) 0.5458(2) 0.5287(4) 0.0196(15) Uani 1 1 d . . . . .
H68 H 0.561916 0.557458 0.531893 0.024 Uiso 1 1 calc R . . . .
C69 C 0.5426(4) 0.3831(3) 0.2511(6) 0.033(2) Uani 1 1 d . . . . .
H69A H 0.518349 0.371372 0.200428 0.039 Uiso 1 1 calc R . . . .
H69B H 0.542792 0.364630 0.289188 0.039 Uiso 1 1 calc R . . . .
C70 C 0.6008(4) 0.3895(3) 0.2655(6) 0.036(2) Uani 1 1 d . . . . .
H70A H 0.609427 0.369646 0.236633 0.043 Uiso 1 1 calc R . . . .
H70B H 0.628482 0.386658 0.319679 0.043 Uiso 1 1 calc R . . . .
C71 C 0.5995(4) 0.4333(4) 0.2381(7) 0.040(2) Uani 1 1 d . . . . .
H71A H 0.629033 0.450035 0.278471 0.048 Uiso 1 1 calc R . . . .
H71B H 0.604363 0.433477 0.193830 0.048 Uiso 1 1 calc R . . . .
C72 C 0.5432(4) 0.4494(3) 0.2176(5) 0.0276(19) Uani 1 1 d . . . . .
H72A H 0.545697 0.478138 0.234039 0.033 Uiso 1 1 calc R . . . .
H72B H 0.517581 0.448010 0.162514 0.033 Uiso 1 1 calc R . . . .
C73 C 0.5558(4) 0.4275(3) 0.7481(5) 0.032(2) Uani 1 1 d . . . . .
H73A H 0.532494 0.410316 0.703466 0.039 Uiso 1 1 calc R . . . .
H73B H 0.531419 0.444636 0.758442 0.039 Uiso 1 1 calc R . . . .
C74 C 0.5918(4) 0.4011(3) 0.8149(6) 0.034(2) Uani 1 1 d . . . . .
H74A H 0.576327 0.373263 0.808281 0.041 Uiso 1 1 calc R . . . .
H74B H 0.596161 0.413067 0.861665 0.041 Uiso 1 1 calc R . . . .
C75 C 0.6471(4) 0.4005(3) 0.8166(6) 0.035(2) Uani 1 1 d . . . . .
H75A H 0.678464 0.395272 0.867947 0.043 Uiso 1 1 calc R . . . .
H75B H 0.647170 0.379768 0.781660 0.043 Uiso 1 1 calc R . . . .
C76 C 0.6489(4) 0.4435(3) 0.7906(5) 0.0289(19) Uani 1 1 d . . . . .
H76A H 0.663020 0.462931 0.833200 0.035 Uiso 1 1 calc R . . . .
H76B H 0.673143 0.444747 0.768646 0.035 Uiso 1 1 calc R . . . .
Li5 Li 0.5367(6) 0.4402(5) 0.3522(7) 0.018(3) Uani 1 1 d . . . . .
Li6 Li 0.5731(6) 0.4588(4) 0.6313(7) 0.016(2) Uani 1 1 d . . . . .
Yb3 Yb 0.54978(2) 0.11200(2) 0.49680(2) 0.01205(9) Uani 1 1 d . . . . .
Fe7 Fe 0.68111(4) 0.12753(4) 0.56562(6) 0.0192(2) Uani 1 1 d . . . . .
Fe8 Fe 0.50570(5) 0.02146(3) 0.49073(6) 0.0147(2) Uani 1 1 d . . . . .
Fe9 Fe 0.46654(4) 0.18705(3) 0.44077(6) 0.0128(2) Uani 1 1 d . . . . .
O5 O 0.5335(3) 0.0853(2) 0.2690(3) 0.0296(13) Uani 1 1 d . U . . .
O6 O 0.5886(3) 0.1166(2) 0.7415(4) 0.0334(15) Uani 1 1 d . U . . .
C77 C 0.6173(3) 0.1238(3) 0.4537(4) 0.0213(16) Uani 1 1 d . . . . .
C78 C 0.6454(4) 0.1627(3) 0.4715(5) 0.0254(18) Uani 1 1 d . . . . .
H78 H 0.627624 0.188197 0.465817 0.031 Uiso 1 1 calc R . . . .
C79 C 0.7030(4) 0.1582(3) 0.4988(5) 0.0297(19) Uani 1 1 d . . . . .
H79 H 0.729480 0.179539 0.514380 0.036 Uiso 1 1 calc R . . . .
C80 C 0.7135(4) 0.1161(3) 0.4983(5) 0.030(2) Uani 1 1 d . . . . .
H80 H 0.748248 0.103863 0.513389 0.036 Uiso 1 1 calc R . . . .
C81 C 0.6622(4) 0.0954(3) 0.4710(4) 0.0254(17) Uani 1 1 d . . . . .
H81 H 0.657850 0.066683 0.464731 0.030 Uiso 1 1 calc R . . . .
C82 C 0.6375(3) 0.1167(2) 0.6205(4) 0.0182(15) Uani 1 1 d . . . . .
C83 C 0.6664(3) 0.1554(3) 0.6422(4) 0.0218(16) Uani 1 1 d . . . . .
H83 H 0.649059 0.181138 0.636359 0.026 Uiso 1 1 calc R . . . .
C84 C 0.7242(4) 0.1497(3) 0.6736(5) 0.0294(19) Uani 1 1 d . . . . .
H84 H 0.751383 0.170644 0.691168 0.035 Uiso 1 1 calc R . . . .
C85 C 0.7339(3) 0.1074(3) 0.6738(5) 0.030(2) Uani 1 1 d . . . . .
H85 H 0.768675 0.094592 0.691652 0.036 Uiso 1 1 calc R . . . .
C86 C 0.6818(3) 0.0878(3) 0.6424(5) 0.0243(17) Uani 1 1 d . . . . .
H86 H 0.676696 0.059038 0.636425 0.029 Uiso 1 1 calc R . . . .
C87 C 0.5227(3) 0.0506(2) 0.4152(4) 0.0185(15) Uani 1 1 d . . . . .
C88 C 0.5568(4) 0.0138(2) 0.4477(5) 0.0241(17) Uani 1 1 d . . . . .
H88 H 0.596027 0.013360 0.474705 0.029 Uiso 1 1 calc R . . . .
C89 C 0.5225(4) -0.0208(3) 0.4328(5) 0.0271(18) Uani 1 1 d . . . . .
H89 H 0.534850 -0.047941 0.448931 0.032 Uiso 1 1 calc R . . . .
C90 C 0.4670(4) -0.0082(3) 0.3899(4) 0.0258(18) Uani 1 1 d . . . . .
H90 H 0.435329 -0.025160 0.371816 0.031 Uiso 1 1 calc R . . . .
C91 C 0.4672(3) 0.0346(2) 0.3788(4) 0.0201(15) Uani 1 1 d . . . . .
H91 H 0.434833 0.050666 0.351007 0.024 Uiso 1 1 calc R . . . .
C92 C 0.5217(3) 0.0669(2) 0.5699(4) 0.0177(15) Uani 1 1 d . . . . .
C93 C 0.5534(3) 0.0305(2) 0.6041(4) 0.0210(15) Uani 1 1 d . . . . .
H93 H 0.592573 0.029713 0.633205 0.025 Uiso 1 1 calc R . . . .
C94 C 0.5188(4) -0.0043(3) 0.5892(4) 0.0266(18) Uani 1 1 d . . . . .
H94 H 0.530532 -0.031493 0.605410 0.032 Uiso 1 1 calc R . . . .
C95 C 0.4633(4) 0.0098(3) 0.5451(5) 0.0270(18) Uani 1 1 d . . . . .
H95 H 0.431011 -0.006543 0.526726 0.032 Uiso 1 1 calc R . . . .
C96 C 0.4647(4) 0.0526(2) 0.5333(5) 0.0214(16) Uani 1 1 d . . . . .
H96 H 0.433013 0.069407 0.505579 0.026 Uiso 1 1 calc R . . . .
C97 C 0.4830(3) 0.1473(2) 0.3761(4) 0.0173(14) Uani 1 1 d . . . . .
C98 C 0.4262(3) 0.1462(2) 0.3566(4) 0.0203(16) Uani 1 1 d . . . . .
H98 H 0.407692 0.122391 0.358557 0.024 Uiso 1 1 calc R . . . .
C99 C 0.4010(3) 0.1853(2) 0.3338(4) 0.0211(15) Uani 1 1 d . . . . .
H99 H 0.363788 0.192136 0.318298 0.025 Uiso 1 1 calc R . . . .
C100 C 0.4427(4) 0.2123(2) 0.3390(4) 0.0228(16) Uani 1 1 d . . . . .
H100 H 0.438594 0.240716 0.327937 0.027 Uiso 1 1 calc R . . . .
C101 C 0.4917(3) 0.1890(2) 0.3638(4) 0.0196(15) Uani 1 1 d . . . . .
H101 H 0.525534 0.199599 0.371129 0.023 Uiso 1 1 calc R . . . .
C102 C 0.5198(3) 0.1677(2) 0.5511(4) 0.0164(14) Uani 1 1 d . . . . .
C103 C 0.4627(3) 0.1688(2) 0.5331(4) 0.0170(15) Uani 1 1 d . . . . .
H103 H 0.441583 0.144496 0.534115 0.020 Uiso 1 1 calc R . . . .
C104 C 0.4398(4) 0.2083(3) 0.5102(5) 0.0226(16) Uani 1 1 d . . . . .
H104 H 0.401210 0.216671 0.494652 0.027 Uiso 1 1 calc R . . . .
C105 C 0.4819(3) 0.2341(2) 0.5139(5) 0.0219(16) Uani 1 1 d . . . . .
H10A H 0.469953 0.246017 0.463790 0.026 Uiso 1 1 calc R . . . .
H10B H 0.489809 0.256613 0.549951 0.026 Uiso 1 1 calc R . . . .
C106 C 0.5297(3) 0.2097(2) 0.5378(4) 0.0183(15) Uani 1 1 d . . . . .
C107 C 0.5617(6) 0.0475(3) 0.2737(6) 0.047(2) Uani 1 1 d . U . . .
H10C H 0.537773 0.029319 0.230999 0.056 Uiso 1 1 calc R . . . .
H10D H 0.572151 0.033036 0.321312 0.056 Uiso 1 1 calc R . . . .
C108 C 0.6124(6) 0.0596(5) 0.2710(8) 0.060(3) Uani 1 1 d . U . . .
H10E H 0.646088 0.055929 0.320847 0.072 Uiso 1 1 calc R . . . .
H10F H 0.615913 0.042853 0.233622 0.072 Uiso 1 1 calc R . . . .
C109 C 0.6046(6) 0.1026(5) 0.2491(9) 0.070(3) Uani 1 1 d . U . . .
H10G H 0.610435 0.107102 0.206119 0.084 Uiso 1 1 calc R . . . .
H10H H 0.630860 0.119972 0.291617 0.084 Uiso 1 1 calc R . . . .
C110 C 0.5468(5) 0.1126(3) 0.2274(7) 0.044(2) Uani 1 1 d . U . . .
H11A H 0.543934 0.141207 0.240357 0.052 Uiso 1 1 calc R . . . .
H11B H 0.521685 0.108618 0.172703 0.052 Uiso 1 1 calc R . . . .
C111 C 0.5557(5) 0.0896(4) 0.7597(6) 0.043(2) Uani 1 1 d . U . . .
H11C H 0.536509 0.069046 0.719422 0.051 Uiso 1 1 calc R . . . .
H11D H 0.527473 0.105589 0.763990 0.051 Uiso 1 1 calc R . . . .
C112 C 0.5926(5) 0.0694(4) 0.8310(7) 0.050(2) Uani 1 1 d . U . . .
H11E H 0.580213 0.041144 0.831694 0.060 Uiso 1 1 calc R . . . .
H11F H 0.595228 0.084733 0.874042 0.060 Uiso 1 1 calc R . . . .
C113 C 0.6456(6) 0.0696(5) 0.8324(8) 0.062(3) Uani 1 1 d . U . . .
H11G H 0.677083 0.067412 0.884589 0.075 Uiso 1 1 calc R . . . .
H11H H 0.647461 0.046756 0.802342 0.075 Uiso 1 1 calc R . . . .
C114 C 0.6465(5) 0.1092(4) 0.7990(6) 0.051(3) Uani 1 1 d . U . . .
H11I H 0.660530 0.131066 0.837487 0.061 Uiso 1 1 calc R . . . .
H11J H 0.670032 0.107847 0.776077 0.061 Uiso 1 1 calc R . . . .
Li3 Li 0.5356(6) 0.1028(5) 0.3593(7) 0.018(3) Uani 1 1 d . . . . .
Li4 Li 0.5664(6) 0.1205(4) 0.6368(8) 0.018(3) Uani 1 1 d . . . . .
O1C O 0.8387(3) 0.75552(19) 0.1003(4) 0.0356(15) Uani 1 1 d . . . . .
O2C O 0.7434(3) 0.7000(2) 0.0726(4) 0.0349(14) Uani 1 1 d . U . . .
O3C O 0.8443(3) 0.65528(18) 0.0901(4) 0.0278(13) Uani 1 1 d . . . . .
O4C O 0.7808(3) 0.7071(2) -0.0525(4) 0.0382(15) Uani 1 1 d . U . . .
C1C C 0.8659(5) 0.7822(3) 0.0754(7) 0.045(3) Uani 1 1 d . . . . .
H1CA H 0.844149 0.785190 0.019953 0.054 Uiso 1 1 calc R . . . .
H1CB H 0.902896 0.771434 0.089669 0.054 Uiso 1 1 calc R . . . .
C2C C 0.8711(5) 0.8222(3) 0.1123(6) 0.040(2) Uani 1 1 d . . . . .
H2CA H 0.839993 0.840506 0.079268 0.048 Uiso 1 1 calc R . . . .
H2CB H 0.906303 0.835799 0.125199 0.048 Uiso 1 1 calc R . . . .
C3C C 0.8695(5) 0.8112(3) 0.1830(7) 0.043(2) Uani 1 1 d . . . . .
H3CA H 0.907363 0.808428 0.226848 0.051 Uiso 1 1 calc R . . . .
H3CB H 0.849380 0.832143 0.194313 0.051 Uiso 1 1 calc R . . . .
C4C C 0.8403(7) 0.7719(4) 0.1648(7) 0.060(4) Uani 1 1 d . . . . .
H4CA H 0.859694 0.752884 0.207682 0.072 Uiso 1 1 calc R . . . .
H4CB H 0.802254 0.775972 0.154926 0.072 Uiso 1 1 calc R . . . .
C5C C 0.6959(5) 0.7261(4) 0.0439(7) 0.050(3) Uani 1 1 d . U . . .
H5CA H 0.664795 0.714679 -0.002925 0.060 Uiso 1 1 calc R . . . .
H5CB H 0.704661 0.753659 0.033076 0.060 Uiso 1 1 calc R . . . .
C6C C 0.6818(6) 0.7279(5) 0.1046(9) 0.073(4) Uani 1 1 d . U . . .
H6CA H 0.692918 0.754675 0.130461 0.087 Uiso 1 1 calc R . . . .
H6CB H 0.641378 0.724805 0.082561 0.087 Uiso 1 1 calc R . . . .
C7C C 0.7099(7) 0.6961(5) 0.1564(9) 0.067(3) Uani 1 1 d . U . . .
H7CA H 0.683441 0.674781 0.151895 0.080 Uiso 1 1 calc R . . . .
H7CB H 0.728751 0.706897 0.208498 0.080 Uiso 1 1 calc R . . . .
C8C C 0.7511(5) 0.6788(4) 0.1390(7) 0.050(2) Uani 1 1 d . U . . .
H8CA H 0.789045 0.683083 0.181713 0.059 Uiso 1 1 calc R . . . .
H8CB H 0.744907 0.649108 0.129146 0.059 Uiso 1 1 calc R . . . .
C9C C 0.8949(3) 0.6464(3) 0.1599(5) 0.0250(17) Uani 1 1 d . . . . .
H9CA H 0.899527 0.665182 0.200319 0.030 Uiso 1 1 calc R . . . .
H9CB H 0.927388 0.648986 0.153456 0.030 Uiso 1 1 calc R . . . .
C10C C 0.8882(4) 0.6027(3) 0.1784(5) 0.033(2) Uani 1 1 d . . . . .
H10I H 0.866387 0.601322 0.203874 0.040 Uiso 1 1 calc R . . . .
H10J H 0.924462 0.589406 0.210315 0.040 Uiso 1 1 calc R . . . .
C11C C 0.8572(4) 0.5838(3) 0.1002(5) 0.0288(18) Uani 1 1 d . . . . .
H11K H 0.882731 0.576447 0.082197 0.035 Uiso 1 1 calc R . . . .
H11L H 0.836604 0.559118 0.099681 0.035 Uiso 1 1 calc R . . . .
C12C C 0.8183(4) 0.6176(3) 0.0532(5) 0.0288(18) Uani 1 1 d . . . . .
H12A H 0.812244 0.616958 0.001566 0.035 Uiso 1 1 calc R . . . .
H12B H 0.782168 0.614467 0.050249 0.035 Uiso 1 1 calc R . . . .
C13C C 0.7259(5) 0.7087(6) -0.1092(8) 0.076(4) Uani 1 1 d . U . . .
H13A H 0.709681 0.735449 -0.108633 0.091 Uiso 1 1 calc R . . . .
H13B H 0.704579 0.686993 -0.101815 0.091 Uiso 1 1 calc R . . . .
C14C C 0.7235(6) 0.7026(6) -0.1849(8) 0.078(4) Uani 1 1 d . U . . .
H14A H 0.716539 0.673680 -0.201026 0.093 Uiso 1 1 calc R . . . .
H14B H 0.694683 0.719936 -0.224805 0.093 Uiso 1 1 calc R . . . .
C15C C 0.7790(5) 0.7154(5) -0.1662(7) 0.055(3) Uani 1 1 d . U . . .
H15A H 0.780391 0.745260 -0.172936 0.067 Uiso 1 1 calc R . . . .
H15B H 0.790833 0.701094 -0.197951 0.067 Uiso 1 1 calc R . . . .
C16C C 0.8139(5) 0.7040(4) -0.0869(6) 0.047(2) Uani 1 1 d . U . . .
H16A H 0.827441 0.675643 -0.082765 0.057 Uiso 1 1 calc R . . . .
H16B H 0.846142 0.722422 -0.061545 0.057 Uiso 1 1 calc R . . . .
Li1C Li 0.8037(6) 0.7050(5) 0.0527(9) 0.030(3) Uani 1 1 d . . . . .
O1S O 0.7922(3) 0.4029(3) 0.3523(6) 0.058(2) Uani 1 1 d . . . . .
C2S C 0.7422(4) 0.4234(4) 0.3360(8) 0.052(3) Uani 1 1 d . . . . .
H2SA H 0.730024 0.414325 0.371104 0.062 Uiso 1 1 calc R . . . .
H2SB H 0.712488 0.417397 0.283954 0.062 Uiso 1 1 calc R . . . .
C3S C 0.7547(4) 0.4683(3) 0.3453(6) 0.038(2) Uani 1 1 d . . . . .
H3SA H 0.739160 0.481620 0.373618 0.045 Uiso 1 1 calc R . . . .
H3SB H 0.739939 0.481937 0.295896 0.045 Uiso 1 1 calc R . . . .
C4S C 0.8174(5) 0.4689(3) 0.3894(7) 0.046(3) Uani 1 1 d . . . . .
H4SA H 0.831882 0.494569 0.380547 0.055 Uiso 1 1 calc R . . . .
H4SB H 0.831796 0.465830 0.444046 0.055 Uiso 1 1 calc R . . . .
C5S C 0.8317(4) 0.4334(3) 0.3588(6) 0.036(2) Uani 1 1 d . . . . .
H5SA H 0.827367 0.439640 0.309072 0.043 Uiso 1 1 calc R . . . .
H5SB H 0.870098 0.424259 0.393454 0.043 Uiso 1 1 calc R . . . .
O5C O 0.3563(2) 0.59217(19) 0.1185(4) 0.0367(16) Uani 1 1 d . . . . .
O6C O 0.2468(3) 0.5527(2) 0.0945(4) 0.0345(15) Uani 1 1 d . . . . .
O7C O 0.3439(3) 0.49668(18) 0.1274(4) 0.0301(14) Uani 1 1 d . . . . .
O8C O 0.2856(3) 0.5408(2) -0.0260(4) 0.0461(17) Uani 1 1 d . U . . .
C17C C 0.4158(3) 0.5883(3) 0.1565(5) 0.0241(16) Uani 1 1 d . . . . .
H17A H 0.427790 0.582518 0.119744 0.029 Uiso 1 1 calc R . . . .
H17B H 0.428610 0.565822 0.193659 0.029 Uiso 1 1 calc R . . . .
C18C C 0.4392(4) 0.6286(3) 0.1954(6) 0.033(2) Uani 1 1 d . . . . .
H18A H 0.455325 0.644236 0.170030 0.039 Uiso 1 1 calc R . . . .
H18B H 0.467864 0.624534 0.248883 0.039 Uiso 1 1 calc R . . . .
C19C C 0.3879(5) 0.6504(4) 0.1880(8) 0.068(4) Uani 1 1 d . . . . .
H19A H 0.383681 0.644551 0.232002 0.082 Uiso 1 1 calc R . . . .
H19B H 0.390486 0.680347 0.183686 0.082 Uiso 1 1 calc R . . . .
C20C C 0.3431(5) 0.6340(3) 0.1213(10) 0.068(5) Uani 1 1 d . . . . .
H20A H 0.338562 0.648918 0.076705 0.082 Uiso 1 1 calc R . . . .
H20B H 0.308363 0.636252 0.122354 0.082 Uiso 1 1 calc R . . . .
C21C C 0.2584(5) 0.5625(4) 0.1705(6) 0.046(3) Uani 1 1 d . . . . .
H21A H 0.261047 0.592399 0.178578 0.055 Uiso 1 1 calc R . . . .
H21B H 0.293464 0.549768 0.208904 0.055 Uiso 1 1 calc R . . . .
C22C C 0.2109(5) 0.5455(4) 0.1748(7) 0.051(3) Uani 1 1 d . . . . .
H22A H 0.204227 0.561156 0.210593 0.061 Uiso 1 1 calc R . . . .
H22B H 0.216847 0.516433 0.189943 0.061 Uiso 1 1 calc R . . . .
C23C C 0.1634(4) 0.5506(3) 0.0943(6) 0.039(2) Uani 1 1 d . . . . .
H23A H 0.132509 0.531850 0.082892 0.046 Uiso 1 1 calc R . . . .
H23B H 0.149525 0.579076 0.084140 0.046 Uiso 1 1 calc R . . . .
C24C C 0.1911(4) 0.5396(3) 0.0505(6) 0.037(2) Uani 1 1 d . . . . .
H24A H 0.189417 0.509806 0.041991 0.044 Uiso 1 1 calc R . . . .
H24B H 0.172779 0.553588 0.001081 0.044 Uiso 1 1 calc R . . . .
C25C C 0.3181(4) 0.4644(3) 0.1482(5) 0.0289(18) Uani 1 1 d . . . . .
H25A H 0.280429 0.458557 0.105924 0.035 Uiso 1 1 calc R . . . .
H25B H 0.315418 0.472842 0.192382 0.035 Uiso 1 1 calc R . . . .
C26C C 0.3548(4) 0.4268(3) 0.1670(5) 0.0314(19) Uani 1 1 d . . . . .
H26A H 0.379454 0.423746 0.222014 0.038 Uiso 1 1 calc R . . . .
H26B H 0.332338 0.401664 0.146683 0.038 Uiso 1 1 calc R . . . .
C27C C 0.3875(4) 0.4355(3) 0.1286(6) 0.036(2) Uani 1 1 d . . . . .
H27A H 0.422930 0.420385 0.152426 0.043 Uiso 1 1 calc R . . . .
H27B H 0.366097 0.428861 0.074251 0.043 Uiso 1 1 calc R . . . .
C28C C 0.3965(4) 0.4809(3) 0.1417(6) 0.0302(19) Uani 1 1 d . . . . .
H28A H 0.425889 0.486680 0.194088 0.036 Uiso 1 1 calc R . . . .
H28B H 0.406937 0.493211 0.106848 0.036 Uiso 1 1 calc R . . . .
C29C C 0.2699(6) 0.5018(4) -0.0643(8) 0.061(3) Uani 1 1 d . U . . .
H29A H 0.233112 0.493331 -0.073380 0.073 Uiso 1 1 calc R . . . .
H29B H 0.297163 0.480487 -0.033773 0.073 Uiso 1 1 calc R . . . .
C30C C 0.2683(7) 0.5079(5) -0.1378(9) 0.073(3) Uani 1 1 d . U . . .
H30A H 0.283130 0.483718 -0.150602 0.088 Uiso 1 1 calc R . . . .
H30B H 0.230162 0.513175 -0.179348 0.088 Uiso 1 1 calc R . . . .
C31C C 0.3030(8) 0.5429(6) -0.1237(10) 0.081(4) Uani 1 1 d . U . . .
H31C H 0.289239 0.559165 -0.170383 0.097 Uiso 1 1 calc R . . . .
H31D H 0.341263 0.534163 -0.106874 0.097 Uiso 1 1 calc R . . . .
C32C C 0.3019(7) 0.5677(5) -0.0649(8) 0.074(3) Uani 1 1 d . U . . .
H32C H 0.338906 0.579294 -0.030302 0.089 Uiso 1 1 calc R . . . .
H32D H 0.275137 0.590454 -0.087661 0.089 Uiso 1 1 calc R . . . .
Li2C Li 0.3077(6) 0.5461(4) 0.0787(9) 0.028(3) Uani 1 1 d . . . . .
O6S O 0.8419(5) 0.7834(5) 0.3557(10) 0.115(4) Uani 1 1 d . U . . .
C7S C 0.7995(6) 0.7574(7) 0.3346(15) 0.122(6) Uani 1 1 d . U . . .
H7SA H 0.812530 0.733524 0.368812 0.147 Uiso 1 1 calc R . . . .
H7SB H 0.787521 0.747344 0.283248 0.147 Uiso 1 1 calc R . . . .
C8S C 0.7548(8) 0.7740(7) 0.3348(15) 0.114(5) Uani 1 1 d . U . . .
H8SA H 0.745906 0.758009 0.367967 0.136 Uiso 1 1 calc R . . . .
H8SB H 0.722185 0.773728 0.283268 0.136 Uiso 1 1 calc R . . . .
C9S C 0.7680(7) 0.8143(7) 0.3610(11) 0.095(4) Uani 1 1 d . U . . .
H9SA H 0.756388 0.820568 0.397921 0.113 Uiso 1 1 calc R . . . .
H9SB H 0.750721 0.834180 0.319040 0.113 Uiso 1 1 calc R . . . .
C10S C 0.8287(8) 0.8143(8) 0.3966(14) 0.120(6) Uani 1 1 d . U . . .
H10K H 0.846318 0.807151 0.450571 0.144 Uiso 1 1 calc R . . . .
H10L H 0.842124 0.841583 0.392245 0.144 Uiso 1 1 calc R . . . .
O9C O 0.8603(2) 0.4242(2) 0.1108(4) 0.0310(14) Uani 1 1 d . . . . .
O10C O 0.7567(3) 0.3795(3) 0.0746(4) 0.0464(18) Uani 1 1 d . U . . .
O11C O 0.8492(3) 0.3246(2) 0.0888(4) 0.0394(16) Uani 1 1 d . U . . .
O12C O 0.7967(3) 0.38576(19) -0.0512(4) 0.0328(14) Uani 1 1 d . . . . .
C33C C 0.9191(3) 0.4236(3) 0.1624(5) 0.0258(17) Uani 1 1 d . . . . .
H33C H 0.939204 0.419143 0.135145 0.031 Uiso 1 1 calc R . . . .
H33D H 0.928974 0.401509 0.199931 0.031 Uiso 1 1 calc R . . . .
C34C C 0.9333(4) 0.4652(3) 0.2008(6) 0.037(2) Uani 1 1 d . . . . .
H34C H 0.945849 0.484371 0.175418 0.044 Uiso 1 1 calc R . . . .
H34D H 0.962326 0.462882 0.254500 0.044 Uiso 1 1 calc R . . . .
C35C C 0.8783(4) 0.4789(3) 0.1923(6) 0.036(2) Uani 1 1 d . . . . .
H35C H 0.871688 0.466152 0.230539 0.043 Uiso 1 1 calc R . . . .
H35D H 0.876313 0.508998 0.195225 0.043 Uiso 1 1 calc R . . . .
C36C C 0.8392(5) 0.4636(3) 0.1157(6) 0.043(3) Uani 1 1 d . . . . .
H36C H 0.801572 0.460830 0.108185 0.052 Uiso 1 1 calc R . . . .
H36D H 0.837561 0.482418 0.077068 0.052 Uiso 1 1 calc R . . . .
C37C C 0.7763(6) 0.3763(5) 0.1542(7) 0.065(3) Uani 1 1 d . U . . .
H37C H 0.792629 0.402517 0.179866 0.078 Uiso 1 1 calc R . . . .
H37D H 0.804639 0.354659 0.177456 0.078 Uiso 1 1 calc R . . . .
C38C C 0.7267(6) 0.3660(5) 0.1596(7) 0.060(3) Uani 1 1 d . U . . .
H38C H 0.724162 0.336201 0.165008 0.072 Uiso 1 1 calc R . . . .
H38D H 0.728043 0.379948 0.203074 0.072 Uiso 1 1 calc R . . . .
C39C C 0.6790(5) 0.3809(4) 0.0875(7) 0.051(3) Uani 1 1 d . U . . .
H39A H 0.645390 0.364557 0.073007 0.061 Uiso 1 1 calc R . . . .
H39B H 0.671170 0.409988 0.091044 0.061 Uiso 1 1 calc R . . . .
C40C C 0.6987(4) 0.3749(4) 0.0334(6) 0.048(2) Uani 1 1 d . U . . .
H40A H 0.688639 0.347336 0.010717 0.057 Uiso 1 1 calc R . . . .
H40B H 0.681850 0.395430 -0.007381 0.057 Uiso 1 1 calc R . . . .
C41C C 0.8984(4) 0.3130(3) 0.1580(5) 0.0295(18) Uani 1 1 d . U . . .
H41A H 0.905161 0.331915 0.199307 0.035 Uiso 1 1 calc R . . . .
H41B H 0.931129 0.313267 0.151726 0.035 Uiso 1 1 calc R . . . .
C42C C 0.8869(5) 0.2699(3) 0.1747(7) 0.048(3) Uani 1 1 d . U . . .
H42A H 0.921431 0.253881 0.202346 0.058 Uiso 1 1 calc R . . . .
H42B H 0.868191 0.270502 0.204523 0.058 Uiso 1 1 calc R . . . .
C43C C 0.8504(5) 0.2528(4) 0.0993(7) 0.051(3) Uani 1 1 d . U . . .
H43A H 0.826928 0.230665 0.100772 0.061 Uiso 1 1 calc R . . . .
H43B H 0.871944 0.242095 0.077042 0.061 Uiso 1 1 calc R . . . .
C44C C 0.8165(6) 0.2889(4) 0.0566(8) 0.064(4) Uani 1 1 d . U . . .
H44A H 0.805559 0.286657 0.002911 0.076 Uiso 1 1 calc R . . . .
H44B H 0.782604 0.290328 0.059920 0.076 Uiso 1 1 calc R . . . .
C45C C 0.8005(5) 0.3565(3) -0.1006(6) 0.042(2) Uani 1 1 d . . . . .
H45A H 0.776176 0.332829 -0.108988 0.050 Uiso 1 1 calc R . . . .
H45B H 0.838987 0.346648 -0.078762 0.050 Uiso 1 1 calc R . . . .
C46C C 0.7826(4) 0.3785(3) -0.1728(6) 0.036(2) Uani 1 1 d . . . . .
H46A H 0.741813 0.378521 -0.205054 0.043 Uiso 1 1 calc R . . . .
H46B H 0.798875 0.366024 -0.200858 0.043 Uiso 1 1 calc R . . . .
C47C C 0.8044(5) 0.4213(3) -0.1472(6) 0.040(2) Uani 1 1 d . . . . .
H47A H 0.782004 0.441707 -0.186251 0.048 Uiso 1 1 calc R . . . .
H47B H 0.843485 0.423591 -0.134063 0.048 Uiso 1 1 calc R . . . .
C48C C 0.7987(4) 0.4262(3) -0.0778(5) 0.0295(18) Uani 1 1 d . . . . .
H48A H 0.830619 0.441560 -0.038154 0.035 Uiso 1 1 calc R . . . .
H48B H 0.764489 0.441438 -0.090931 0.035 Uiso 1 1 calc R . . . .
Li3C Li 0.8178(7) 0.3780(5) 0.0544(9) 0.035(3) Uani 1 1 d . . . . .
O11S O 0.3395(6) 0.3796(4) -0.1365(10) 0.111(4) Uani 1 1 d . U . . .
C12S C 0.3287(7) 0.3359(6) -0.1242(11) 0.088(4) Uani 1 1 d . U . . .
H12C H 0.357581 0.325884 -0.074256 0.106 Uiso 1 1 calc R . . . .
H12D H 0.327046 0.317779 -0.163684 0.106 Uiso 1 1 calc R . . . .
C13S C 0.2698(8) 0.3387(6) -0.1295(11) 0.087(4) Uani 1 1 d . U . . .
H13C H 0.241663 0.321642 -0.170849 0.104 Uiso 1 1 calc R . . . .
H13D H 0.272240 0.330828 -0.081510 0.104 Uiso 1 1 calc R . . . .
C14S C 0.2590(9) 0.3813(6) -0.1447(12) 0.094(4) Uani 1 1 d . U . . .
H14C H 0.222317 0.384006 -0.190923 0.113 Uiso 1 1 calc R . . . .
H14D H 0.255856 0.393352 -0.103027 0.113 Uiso 1 1 calc R . . . .
C15S C 0.2955(7) 0.4046(6) -0.1541(12) 0.086(4) Uani 1 1 d . U . . .
H15C H 0.307355 0.428600 -0.120202 0.103 Uiso 1 1 calc R . . . .
H15D H 0.278410 0.414293 -0.206701 0.103 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.1744(10) . ?
Yb1 Fe2 3.1934(11) . ?
Yb1 Fe3 3.2069(12) . ?
Yb1 C1 2.502(7) . ?
Yb1 C6 2.487(7) . ?
Yb1 C11 2.491(7) . ?
Yb1 C16 2.478(7) . ?
Yb1 C21 2.487(7) . ?
Yb1 C26 2.512(8) . ?
Yb1 Li1 2.666(14) . ?
Yb1 Li2 2.687(14) . ?
Fe1 C1 2.087(7) . ?
Fe1 C2 2.039(7) . ?
Fe1 C3 2.042(7) . ?
Fe1 C4 2.041(8) . ?
Fe1 C5 2.029(7) . ?
Fe1 C6 2.081(7) . ?
Fe1 C7 2.047(7) . ?
Fe1 C8 2.043(7) . ?
Fe1 C9 2.048(7) . ?
Fe1 C10 2.040(7) . ?
Fe2 C11 2.075(8) . ?
Fe2 C12 2.035(8) . ?
Fe2 C13 2.037(8) . ?
Fe2 C14 2.043(8) . ?
Fe2 C15 2.052(8) . ?
Fe2 C16 2.086(7) . ?
Fe2 C17 2.030(8) . ?
Fe2 C18 2.050(7) . ?
Fe2 C19 2.044(7) . ?
Fe2 C20 2.044(8) . ?
Fe3 C21 2.085(8) . ?
Fe3 C22 2.022(9) . ?
Fe3 C23 2.041(8) . ?
Fe3 C24 2.051(9) . ?
Fe3 C25 2.035(9) . ?
Fe3 C26 2.084(8) . ?
Fe3 C27 2.058(9) . ?
Fe3 C28 2.053(9) . ?
Fe3 C29 2.036(9) . ?
Fe3 C30 2.032(9) . ?
O1 C31 1.401(11) . ?
O1 C34 1.426(13) . ?
O1 Li1 1.920(15) . ?
O2 C35 1.428(12) . ?
O2 C38 1.450(12) . ?
O2 Li2 1.921(15) . ?
C1 C2 1.449(10) . ?
C1 C5 1.435(10) . ?
C1 Li1 2.197(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.423(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.437(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.435(10) . ?
C6 C10 1.454(10) . ?
C6 Li2 2.201(15) . ?
C7 H7 1.0000 . ?
C7 C8 1.433(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.417(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.427(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.439(12) . ?
C11 C15 1.458(11) . ?
C11 Li1 2.188(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.422(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.411(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.422(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.448(11) . ?
C16 C20 1.451(11) . ?
C16 Li2 2.202(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.424(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.426(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.421(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.447(11) . ?
C21 C25 1.435(13) . ?
C21 Li1 2.235(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.424(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.426(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.417(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.474(11) . ?
C26 C30 1.430(13) . ?
C26 Li2 2.204(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.410(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.452(14) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.526(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.49(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.55(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.518(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.518(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.520(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Yb2 Fe4 3.2206(12) . ?
Yb2 Fe5 3.1916(11) . ?
Yb2 Fe6 3.1576(11) . ?
Yb2 C39 2.503(7) . ?
Yb2 C44 2.508(8) . ?
Yb2 C49 2.484(7) . ?
Yb2 C54 2.485(7) . ?
Yb2 C59 2.488(7) . ?
Yb2 C64 2.483(7) . ?
Yb2 Li5 2.673(13) . ?
Yb2 Li6 2.673(13) . ?
Fe4 C39 2.083(7) . ?
Fe4 C40 2.049(9) . ?
Fe4 C41 2.048(9) . ?
Fe4 C42 2.034(8) . ?
Fe4 C43 2.037(8) . ?
Fe4 C44 2.072(7) . ?
Fe4 C45 2.035(8) . ?
Fe4 C46 2.043(9) . ?
Fe4 C47 2.046(8) . ?
Fe4 C48 2.044(8) . ?
Fe5 C49 2.083(7) . ?
Fe5 C50 2.049(8) . ?
Fe5 C51 2.046(7) . ?
Fe5 C52 2.039(8) . ?
Fe5 C53 2.041(8) . ?
Fe5 C54 2.078(7) . ?
Fe5 C55 2.036(8) . ?
Fe5 C56 2.051(7) . ?
Fe5 C57 2.049(8) . ?
Fe5 C58 2.041(7) . ?
Fe6 C59 2.076(7) . ?
Fe6 C60 2.032(8) . ?
Fe6 C61 2.039(8) . ?
Fe6 C62 2.036(8) . ?
Fe6 C63 2.041(7) . ?
Fe6 C64 2.097(7) . ?
Fe6 C65 2.037(8) . ?
Fe6 C66 2.039(8) . ?
Fe6 C67 2.042(8) . ?
Fe6 C68 2.054(8) . ?
O3 C69 1.442(11) . ?
O3 C72 1.443(9) . ?
O3 Li5 1.901(14) . ?
O4 C73 1.466(11) . ?
O4 C76 1.440(10) . ?
O4 Li6 1.920(14) . ?
C39 C40 1.442(12) . ?
C39 C43 1.446(12) . ?
C39 Li5 2.251(16) . ?
C40 H40 0.9500 . ?
C40 C41 1.433(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.419(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.425(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.433(12) . ?
C44 C48 1.444(11) . ?
C44 Li6 2.211(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.435(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.405(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.434(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.453(11) . ?
C49 C53 1.462(12) . ?
C49 Li5 2.179(16) . ?
C50 H50 0.9500 . ?
C50 C51 1.424(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.399(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.417(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.439(11) . ?
C54 C58 1.463(11) . ?
C54 Li6 2.201(16) . ?
C55 H55 0.9500 . ?
C55 C56 1.426(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.412(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.438(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.448(11) . ?
C59 C63 1.450(11) . ?
C59 Li5 2.190(17) . ?
C60 H60 0.9500 . ?
C60 C61 1.423(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.421(13) . ?
C62 H62 0.9500 . ?
C62 C63 1.430(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.448(10) . ?
C64 C68 1.463(10) . ?
C64 Li6 2.180(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.427(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.422(12) . ?
C67 H67 0.9500 . ?
C67 C68 1.427(12) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.519(15) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.537(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.510(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.500(14) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.535(13) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.518(13) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
Yb3 Fe7 3.2499(12) . ?
Yb3 Fe8 3.1918(11) . ?
Yb3 Fe9 3.1783(10) . ?
Yb3 C77 2.498(8) . ?
Yb3 C82 2.495(8) . ?
Yb3 C87 2.480(8) . ?
Yb3 C92 2.506(8) . ?
Yb3 C97 2.512(8) . ?
Yb3 C102 2.500(7) . ?
Yb3 Li3 2.673(12) . ?
Yb3 Li4 2.695(14) . ?
Fe7 C77 2.087(8) . ?
Fe7 C78 2.030(9) . ?
Fe7 C79 2.036(9) . ?
Fe7 C80 2.043(8) . ?
Fe7 C81 2.036(8) . ?
Fe7 C82 2.076(7) . ?
Fe7 C83 2.040(8) . ?
Fe7 C84 2.053(9) . ?
Fe7 C85 2.062(8) . ?
Fe7 C86 2.042(9) . ?
Fe8 C87 2.080(8) . ?
Fe8 C88 2.049(8) . ?
Fe8 C89 2.035(8) . ?
Fe8 C90 2.038(8) . ?
Fe8 C91 2.037(8) . ?
Fe8 C92 2.083(7) . ?
Fe8 C93 2.042(8) . ?
Fe8 C94 2.051(8) . ?
Fe8 C95 2.043(8) . ?
Fe8 C96 2.041(8) . ?
Fe9 C97 2.077(7) . ?
Fe9 C98 2.023(8) . ?
Fe9 C99 2.034(8) . ?
Fe9 C100 2.028(8) . ?
Fe9 C101 2.039(8) . ?
Fe9 C102 2.089(8) . ?
Fe9 C103 2.049(8) . ?
Fe9 C104 2.046(7) . ?
Fe9 C105 2.042(8) . ?
Fe9 C106 2.025(8) . ?
O5 C107 1.446(12) . ?
O5 C110 1.413(11) . ?
O5 Li3 1.922(14) . ?
O6 C111 1.458(12) . ?
O6 C114 1.467(13) . ?
O6 Li4 1.924(15) . ?
C77 C78 1.445(12) . ?
C77 C81 1.457(12) . ?
C77 Li3 2.235(16) . ?
C78 H78 0.9500 . ?
C78 C79 1.426(12) . ?
C79 H79 0.9500 . ?
C79 C80 1.410(14) . ?
C80 H80 0.9500 . ?
C80 C81 1.423(12) . ?
C81 H81 0.9500 . ?
C82 C83 1.448(11) . ?
C82 C86 1.441(11) . ?
C82 Li4 2.191(17) . ?
C83 H83 0.9500 . ?
C83 C84 1.422(12) . ?
C84 H84 0.9500 . ?
C84 C85 1.411(14) . ?
C85 H85 0.9500 . ?
C85 C86 1.419(13) . ?
C86 H86 0.9500 . ?
C87 C88 1.472(11) . ?
C87 C91 1.444(11) . ?
C87 Li3 2.191(16) . ?
C88 H88 0.9500 . ?
C88 C89 1.418(13) . ?
C89 H89 0.9500 . ?
C89 C90 1.408(13) . ?
C90 H90 0.9500 . ?
C90 C91 1.422(11) . ?
C91 H91 0.9500 . ?
C92 C93 1.442(11) . ?
C92 C96 1.458(11) . ?
C92 Li4 2.191(16) . ?
C93 H93 0.9500 . ?
C93 C94 1.423(11) . ?
C94 H94 0.9500 . ?
C94 C95 1.426(14) . ?
C95 H95 0.9500 . ?
C95 C96 1.429(11) . ?
C96 H96 0.9500 . ?
C97 C98 1.435(11) . ?
C97 C101 1.432(11) . ?
C97 Li3 2.223(16) . ?
C98 H98 0.9500 . ?
C98 C99 1.423(11) . ?
C99 H99 0.9500 . ?
C99 C100 1.429(12) . ?
C100 H100 0.9500 . ?
C100 C101 1.422(11) . ?
C101 H101 0.9500 . ?
C102 C103 1.450(11) . ?
C102 C106 1.457(11) . ?
C102 Li4 2.208(16) . ?
C103 H103 1.0000 . ?
C103 C104 1.415(11) . ?
C104 H104 1.0000 . ?
C104 C105 1.422(12) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C105 C106 1.418(11) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C107 C108 1.506(19) . ?
C108 H10E 0.9900 . ?
C108 H10F 0.9900 . ?
C108 C109 1.46(2) . ?
C109 H10G 0.9900 . ?
C109 H10H 0.9900 . ?
C109 C110 1.483(18) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.459(16) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 C113 1.475(17) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.473(19) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
O1C C1C 1.418(11) . ?
O1C C4C 1.414(13) . ?
O1C Li1C 1.922(17) . ?
O2C C5C 1.434(12) . ?
O2C C8C 1.451(13) . ?
O2C Li1C 1.942(16) . ?
O3C C9C 1.448(10) . ?
O3C C12C 1.441(10) . ?
O3C Li1C 1.911(17) . ?
O4C C13C 1.385(14) . ?
O4C C16C 1.429(12) . ?
O4C Li1C 1.926(17) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.485(14) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.525(15) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.466(15) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.494(19) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C6C C7C 1.41(2) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7C C8C 1.487(16) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C10C 1.516(12) . ?
C10C H10I 0.9900 . ?
C10C H10J 0.9900 . ?
C10C C11C 1.523(13) . ?
C11C H11K 0.9900 . ?
C11C H11L 0.9900 . ?
C11C C12C 1.511(12) . ?
C12C H12A 0.9900 . ?
C12C H12B 0.9900 . ?
C13C H13A 0.9900 . ?
C13C H13B 0.9900 . ?
C13C C14C 1.539(19) . ?
C14C H14A 0.9900 . ?
C14C H14B 0.9900 . ?
C14C C15C 1.47(2) . ?
C15C H15A 0.9900 . ?
C15C H15B 0.9900 . ?
C15C C16C 1.467(16) . ?
C16C H16A 0.9900 . ?
C16C H16B 0.9900 . ?
O1S C2S 1.433(12) . ?
O1S C5S 1.448(13) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.500(17) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.517(15) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.476(15) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
O5C C17C 1.448(9) . ?
O5C C20C 1.429(12) . ?
O5C Li2C 1.917(15) . ?
O6C C21C 1.467(13) . ?
O6C C24C 1.416(10) . ?
O6C Li2C 1.907(17) . ?
O7C C25C 1.463(10) . ?
O7C C28C 1.446(10) . ?
O7C Li2C 1.906(16) . ?
O8C C29C 1.448(15) . ?
O8C C32C 1.417(16) . ?
O8C Li2C 1.929(19) . ?
C17C H17A 0.9900 . ?
C17C H17B 0.9900 . ?
C17C C18C 1.512(12) . ?
C18C H18A 0.9900 . ?
C18C H18B 0.9900 . ?
C18C C19C 1.547(15) . ?
C19C H19A 0.9900 . ?
C19C H19B 0.9900 . ?
C19C C20C 1.416(18) . ?
C20C H20A 0.9900 . ?
C20C H20B 0.9900 . ?
C21C H21A 0.9900 . ?
C21C H21B 0.9900 . ?
C21C C22C 1.489(16) . ?
C22C H22A 0.9900 . ?
C22C H22B 0.9900 . ?
C22C C23C 1.523(16) . ?
C23C H23A 0.9900 . ?
C23C H23B 0.9900 . ?
C23C C24C 1.504(14) . ?
C24C H24A 0.9900 . ?
C24C H24B 0.9900 . ?
C25C H25A 0.9900 . ?
C25C H25B 0.9900 . ?
C25C C26C 1.526(12) . ?
C26C H26A 0.9900 . ?
C26C H26B 0.9900 . ?
C26C C27C 1.514(12) . ?
C27C H27A 0.9900 . ?
C27C H27B 0.9900 . ?
C27C C28C 1.510(12) . ?
C28C H28A 0.9900 . ?
C28C H28B 0.9900 . ?
C29C H29A 0.9900 . ?
C29C H29B 0.9900 . ?
C29C C30C 1.51(2) . ?
C30C H30A 0.9900 . ?
C30C H30B 0.9900 . ?
C30C C31C 1.44(2) . ?
C31C H31C 0.9900 . ?
C31C H31D 0.9900 . ?
C31C C32C 1.47(2) . ?
C32C H32C 0.9900 . ?
C32C H32D 0.9900 . ?
O6S C7S 1.34(2) . ?
O6S C10S 1.48(2) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.37(2) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C9S 1.40(3) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.48(3) . ?
C10S H10K 0.9900 . ?
C10S H10L 0.9900 . ?
O9C C33C 1.440(10) . ?
O9C C36C 1.444(11) . ?
O9C Li3C 1.914(18) . ?
O10C C37C 1.445(14) . ?
O10C C40C 1.410(12) . ?
O10C Li3C 1.963(19) . ?
O11C C41C 1.446(11) . ?
O11C C44C 1.427(14) . ?
O11C Li3C 1.925(18) . ?
O12C C45C 1.442(12) . ?
O12C C48C 1.446(11) . ?
O12C Li3C 1.961(18) . ?
C33C H33C 0.9900 . ?
C33C H33D 0.9900 . ?
C33C C34C 1.525(13) . ?
C34C H34C 0.9900 . ?
C34C H34D 0.9900 . ?
C34C C35C 1.531(14) . ?
C35C H35C 0.9900 . ?
C35C H35D 0.9900 . ?
C35C C36C 1.481(14) . ?
C36C H36C 0.9900 . ?
C36C H36D 0.9900 . ?
C37C H37C 0.9900 . ?
C37C H37D 0.9900 . ?
C37C C38C 1.491(18) . ?
C38C H38C 0.9900 . ?
C38C H38D 0.9900 . ?
C38C C39C 1.489(19) . ?
C39C H39A 0.9900 . ?
C39C H39B 0.9900 . ?
C39C C40C 1.488(16) . ?
C40C H40A 0.9900 . ?
C40C H40B 0.9900 . ?
C41C H41A 0.9900 . ?
C41C H41B 0.9900 . ?
C41C C42C 1.528(14) . ?
C42C H42A 0.9900 . ?
C42C H42B 0.9900 . ?
C42C C43C 1.471(16) . ?
C43C H43A 0.9900 . ?
C43C H43B 0.9900 . ?
C43C C44C 1.494(18) . ?
C44C H44A 0.9900 . ?
C44C H44B 0.9900 . ?
C45C H45A 0.9900 . ?
C45C H45B 0.9900 . ?
C45C C46C 1.492(14) . ?
C46C H46A 0.9900 . ?
C46C H46B 0.9900 . ?
C46C C47C 1.512(14) . ?
C47C H47A 0.9900 . ?
C47C H47B 0.9900 . ?
C47C C48C 1.528(13) . ?
C48C H48A 0.9900 . ?
C48C H48B 0.9900 . ?
O11S C12S 1.51(2) . ?
O11S C15S 1.37(2) . ?
C12S H12C 0.9900 . ?
C12S H12D 0.9900 . ?
C12S C13S 1.60(2) . ?
C13S H13C 0.9900 . ?
C13S H13D 0.9900 . ?
C13S C14S 1.43(3) . ?
C14S H14C 0.9900 . ?
C14S H14D 0.9900 . ?
C14S C15S 1.37(2) . ?
C15S H15C 0.9900 . ?
C15S H15D 0.9900 . ?

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 119.67(3) . . ?
Fe1 Yb1 Fe3 119.90(3) . . ?
Fe2 Yb1 Fe3 120.42(3) . . ?
C1 Yb1 Fe1 41.04(16) . . ?
C1 Yb1 Fe2 105.62(18) . . ?
C1 Yb1 Fe3 119.35(18) . . ?
C1 Yb1 C26 150.4(3) . . ?
C1 Yb1 Li1 50.2(3) . . ?
C1 Yb1 Li2 130.2(3) . . ?
C6 Yb1 Fe1 40.92(16) . . ?
C6 Yb1 Fe2 119.70(17) . . ?
C6 Yb1 Fe3 104.21(17) . . ?
C6 Yb1 C1 81.9(2) . . ?
C6 Yb1 C11 148.2(3) . . ?
C6 Yb1 C26 84.1(2) . . ?
C6 Yb1 Li1 130.1(3) . . ?
C6 Yb1 Li2 50.2(3) . . ?
C11 Yb1 Fe1 118.00(19) . . ?
C11 Yb1 Fe2 40.51(18) . . ?
C11 Yb1 Fe3 107.62(19) . . ?
C11 Yb1 C1 82.4(2) . . ?
C11 Yb1 C26 121.1(3) . . ?
C11 Yb1 Li1 50.1(3) . . ?
C11 Yb1 Li2 130.0(3) . . ?
C16 Yb1 Fe1 105.43(17) . . ?
C16 Yb1 Fe2 40.77(16) . . ?
C16 Yb1 Fe3 118.77(18) . . ?
C16 Yb1 C1 121.9(3) . . ?
C16 Yb1 C6 83.8(2) . . ?
C16 Yb1 C11 81.3(2) . . ?
C16 Yb1 C21 149.5(3) . . ?
C16 Yb1 C26 82.1(2) . . ?
C16 Yb1 Li1 129.9(3) . . ?
C16 Yb1 Li2 50.3(3) . . ?
C21 Yb1 Fe1 105.02(19) . . ?
C21 Yb1 Fe2 120.9(2) . . ?
C21 Yb1 Fe3 40.54(18) . . ?
C21 Yb1 C1 83.3(2) . . ?
C21 Yb1 C6 119.4(3) . . ?
C21 Yb1 C11 85.9(3) . . ?
C21 Yb1 C26 81.0(2) . . ?
C21 Yb1 Li1 51.3(4) . . ?
C21 Yb1 Li2 128.3(4) . . ?
C26 Yb1 Fe1 120.9(2) . . ?
C26 Yb1 Fe2 103.96(19) . . ?
C26 Yb1 Fe3 40.50(17) . . ?
C26 Yb1 Li1 129.5(3) . . ?
C26 Yb1 Li2 50.0(3) . . ?
Li1 Yb1 Fe1 90.4(3) . . ?
Li1 Yb1 Fe2 90.0(3) . . ?
Li1 Yb1 Fe3 90.6(3) . . ?
Li1 Yb1 Li2 179.5(5) . . ?
Li2 Yb1 Fe1 90.0(3) . . ?
Li2 Yb1 Fe2 90.1(3) . . ?
Li2 Yb1 Fe3 89.0(3) . . ?
C1 Fe1 Yb1 51.9(2) . . ?
C2 Fe1 Yb1 80.2(2) . . ?
C2 Fe1 C1 41.1(3) . . ?
C2 Fe1 C3 40.8(3) . . ?
C2 Fe1 C4 68.5(3) . . ?
C2 Fe1 C6 121.8(3) . . ?
C2 Fe1 C7 108.1(3) . . ?
C2 Fe1 C8 122.7(3) . . ?
C2 Fe1 C9 158.4(3) . . ?
C2 Fe1 C10 159.2(3) . . ?
C3 Fe1 Yb1 119.3(2) . . ?
C3 Fe1 C1 70.1(3) . . ?
C3 Fe1 C6 159.1(3) . . ?
C3 Fe1 C7 124.4(3) . . ?
C3 Fe1 C8 107.8(3) . . ?
C3 Fe1 C9 122.4(3) . . ?
C4 Fe1 Yb1 118.1(2) . . ?
C4 Fe1 C1 70.5(3) . . ?
C4 Fe1 C3 40.8(3) . . ?
C4 Fe1 C6 157.4(3) . . ?
C4 Fe1 C7 160.9(3) . . ?
C4 Fe1 C8 123.8(3) . . ?
C4 Fe1 C9 107.6(3) . . ?
C5 Fe1 Yb1 77.8(2) . . ?
C5 Fe1 C1 40.8(3) . . ?
C5 Fe1 C2 67.3(3) . . ?
C5 Fe1 C3 68.4(3) . . ?
C5 Fe1 C4 41.3(3) . . ?
C5 Fe1 C6 120.3(3) . . ?
C5 Fe1 C7 156.3(3) . . ?
C5 Fe1 C8 161.2(3) . . ?
C5 Fe1 C9 124.8(3) . . ?
C5 Fe1 C10 108.3(3) . . ?
C6 Fe1 Yb1 51.5(2) . . ?
C6 Fe1 C1 103.4(3) . . ?
C7 Fe1 Yb1 78.6(2) . . ?
C7 Fe1 C1 120.2(3) . . ?
C7 Fe1 C6 40.7(3) . . ?
C7 Fe1 C9 68.2(3) . . ?
C8 Fe1 Yb1 118.1(2) . . ?
C8 Fe1 C1 157.0(3) . . ?
C8 Fe1 C6 70.0(3) . . ?
C8 Fe1 C7 41.0(3) . . ?
C8 Fe1 C9 40.5(3) . . ?
C9 Fe1 Yb1 118.3(2) . . ?
C9 Fe1 C1 159.6(3) . . ?
C9 Fe1 C6 70.3(3) . . ?
C10 Fe1 Yb1 79.0(2) . . ?
C10 Fe1 C1 122.1(3) . . ?
C10 Fe1 C3 158.6(3) . . ?
C10 Fe1 C4 122.6(3) . . ?
C10 Fe1 C6 41.3(3) . . ?
C10 Fe1 C7 67.3(3) . . ?
C10 Fe1 C8 68.1(3) . . ?
C10 Fe1 C9 40.9(3) . . ?
C11 Fe2 Yb1 51.2(2) . . ?
C11 Fe2 C16 102.1(3) . . ?
C12 Fe2 Yb1 79.6(2) . . ?
C12 Fe2 C11 41.0(3) . . ?
C12 Fe2 C13 40.9(3) . . ?
C12 Fe2 C14 68.1(3) . . ?
C12 Fe2 C15 67.5(4) . . ?
C12 Fe2 C16 120.8(3) . . ?
C12 Fe2 C18 122.6(3) . . ?
C12 Fe2 C19 159.2(3) . . ?
C12 Fe2 C20 158.2(3) . . ?
C13 Fe2 Yb1 118.6(2) . . ?
C13 Fe2 C11 70.0(3) . . ?
C13 Fe2 C14 40.5(4) . . ?
C13 Fe2 C15 68.0(4) . . ?
C13 Fe2 C16 158.9(3) . . ?
C13 Fe2 C18 108.6(3) . . ?
C13 Fe2 C19 123.6(3) . . ?
C13 Fe2 C20 159.4(3) . . ?
C14 Fe2 Yb1 117.2(2) . . ?
C14 Fe2 C11 70.1(3) . . ?
C14 Fe2 C15 40.6(4) . . ?
C14 Fe2 C16 156.8(3) . . ?
C14 Fe2 C18 125.1(3) . . ?
C14 Fe2 C19 109.2(3) . . ?
C14 Fe2 C20 123.5(3) . . ?
C15 Fe2 Yb1 77.8(2) . . ?
C15 Fe2 C11 41.4(3) . . ?
C15 Fe2 C16 119.6(3) . . ?
C16 Fe2 Yb1 50.9(2) . . ?
C17 Fe2 Yb1 78.3(2) . . ?
C17 Fe2 C11 119.2(3) . . ?
C17 Fe2 C12 107.5(3) . . ?
C17 Fe2 C13 124.6(4) . . ?
C17 Fe2 C14 161.5(4) . . ?
C17 Fe2 C15 156.1(3) . . ?
C17 Fe2 C16 41.2(3) . . ?
C17 Fe2 C18 40.8(3) . . ?
C17 Fe2 C19 68.1(3) . . ?
C17 Fe2 C20 67.3(3) . . ?
C18 Fe2 Yb1 117.7(2) . . ?
C18 Fe2 C11 156.3(3) . . ?
C18 Fe2 C15 161.6(3) . . ?
C18 Fe2 C16 70.4(3) . . ?
C19 Fe2 Yb1 117.8(2) . . ?
C19 Fe2 C11 159.3(3) . . ?
C19 Fe2 C15 124.8(3) . . ?
C19 Fe2 C16 70.2(3) . . ?
C19 Fe2 C18 40.8(3) . . ?
C19 Fe2 C20 40.7(3) . . ?
C20 Fe2 Yb1 78.7(2) . . ?
C20 Fe2 C11 121.4(3) . . ?
C20 Fe2 C15 108.1(3) . . ?
C20 Fe2 C16 41.1(3) . . ?
C20 Fe2 C18 68.3(3) . . ?
C21 Fe3 Yb1 50.8(2) . . ?
C22 Fe3 Yb1 82.1(3) . . ?
C22 Fe3 C21 41.2(3) . . ?
C22 Fe3 C23 41.0(4) . . ?
C22 Fe3 C24 68.6(4) . . ?
C22 Fe3 C25 67.0(4) . . ?
C22 Fe3 C26 125.1(4) . . ?
C22 Fe3 C27 108.2(4) . . ?
C22 Fe3 C28 118.8(4) . . ?
C22 Fe3 C29 153.3(4) . . ?
C22 Fe3 C30 163.1(4) . . ?
C23 Fe3 Yb1 119.9(3) . . ?
C23 Fe3 C21 70.2(3) . . ?
C23 Fe3 C24 40.8(4) . . ?
C23 Fe3 C26 165.0(4) . . ?
C23 Fe3 C27 128.9(4) . . ?
C23 Fe3 C28 109.4(4) . . ?
C24 Fe3 Yb1 114.3(3) . . ?
C24 Fe3 C21 70.3(3) . . ?
C24 Fe3 C26 150.4(4) . . ?
C24 Fe3 C27 167.2(4) . . ?
C24 Fe3 C28 129.9(4) . . ?
C25 Fe3 Yb1 74.2(2) . . ?
C25 Fe3 C21 40.7(4) . . ?
C25 Fe3 C23 67.7(4) . . ?
C25 Fe3 C24 40.6(3) . . ?
C25 Fe3 C26 115.7(3) . . ?
C25 Fe3 C27 150.8(3) . . ?
C25 Fe3 C28 168.3(4) . . ?
C25 Fe3 C29 130.4(4) . . ?
C26 Fe3 Yb1 51.5(2) . . ?
C26 Fe3 C21 102.3(3) . . ?
C27 Fe3 Yb1 76.7(2) . . ?
C27 Fe3 C21 116.0(3) . . ?
C27 Fe3 C26 41.7(3) . . ?
C28 Fe3 Yb1 115.8(3) . . ?
C28 Fe3 C21 150.2(4) . . ?
C28 Fe3 C26 70.2(3) . . ?
C28 Fe3 C27 39.8(4) . . ?
C29 Fe3 Yb1 119.9(3) . . ?
C29 Fe3 C21 165.3(4) . . ?
C29 Fe3 C23 120.2(4) . . ?
C29 Fe3 C24 110.0(4) . . ?
C29 Fe3 C26 69.9(3) . . ?
C29 Fe3 C27 66.9(4) . . ?
C29 Fe3 C28 40.3(5) . . ?
C30 Fe3 Yb1 81.0(3) . . ?
C30 Fe3 C21 124.5(4) . . ?
C30 Fe3 C23 154.2(4) . . ?
C30 Fe3 C24 119.2(4) . . ?
C30 Fe3 C25 108.3(4) . . ?
C30 Fe3 C26 40.6(4) . . ?
C30 Fe3 C27 67.5(4) . . ?
C30 Fe3 C28 69.1(4) . . ?
C30 Fe3 C29 41.8(4) . . ?
C31 O1 C34 106.2(9) . . ?
C31 O1 Li1 120.4(8) . . ?
C34 O1 Li1 118.6(7) . . ?
C35 O2 C38 106.6(7) . . ?
C35 O2 Li2 124.5(7) . . ?
C38 O2 Li2 114.9(7) . . ?
Fe1 C1 Yb1 87.0(2) . . ?
Fe1 C1 Li1 152.2(5) . . ?
C2 C1 Yb1 120.5(5) . . ?
C2 C1 Fe1 67.7(4) . . ?
C2 C1 Li1 112.4(6) . . ?
C5 C1 Yb1 116.0(5) . . ?
C5 C1 Fe1 67.4(4) . . ?
C5 C1 C2 102.8(6) . . ?
C5 C1 Li1 135.0(7) . . ?
Li1 C1 Yb1 68.8(4) . . ?
Fe1 C2 H2 126.4 . . ?
C1 C2 Fe1 71.2(4) . . ?
C1 C2 H2 124.3 . . ?
C3 C2 Fe1 69.7(4) . . ?
C3 C2 C1 111.4(7) . . ?
C3 C2 H2 124.3 . . ?
Fe1 C3 H3 126.3 . . ?
C2 C3 Fe1 69.5(4) . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.6(6) . . ?
C4 C3 Fe1 69.6(4) . . ?
C4 C3 H3 126.2 . . ?
Fe1 C4 H4 126.2 . . ?
C3 C4 Fe1 69.6(4) . . ?
C3 C4 H4 126.9 . . ?
C3 C4 C5 106.2(7) . . ?
C5 C4 Fe1 68.9(4) . . ?
C5 C4 H4 126.9 . . ?
Fe1 C5 H5 126.1 . . ?
C1 C5 Fe1 71.8(4) . . ?
C1 C5 C4 112.0(7) . . ?
C1 C5 H5 124.0 . . ?
C4 C5 Fe1 69.8(4) . . ?
C4 C5 H5 124.0 . . ?
Fe1 C6 Yb1 87.6(3) . . ?
Fe1 C6 Li2 152.4(5) . . ?
C7 C6 Yb1 118.9(5) . . ?
C7 C6 Fe1 68.4(4) . . ?
C7 C6 C10 103.1(6) . . ?
C7 C6 Li2 136.1(7) . . ?
C10 C6 Yb1 118.6(5) . . ?
C10 C6 Fe1 67.8(4) . . ?
C10 C6 Li2 108.9(6) . . ?
Li2 C6 Yb1 69.6(4) . . ?
Fe1 C7 H7 124.3 . . ?
C6 C7 Fe1 70.9(4) . . ?
C6 C7 H7 124.3 . . ?
C8 C7 Fe1 69.4(4) . . ?
C8 C7 C6 111.3(7) . . ?
C8 C7 H7 124.3 . . ?
Fe1 C8 H8 125.7 . . ?
C7 C8 Fe1 69.6(4) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 Fe1 69.9(4) . . ?
C9 C8 C7 107.4(7) . . ?
C9 C8 H8 126.3 . . ?
Fe1 C9 H9 126.3 . . ?
C8 C9 Fe1 69.5(4) . . ?
C8 C9 H9 126.5 . . ?
C8 C9 C10 107.0(6) . . ?
C10 C9 Fe1 69.3(4) . . ?
C10 C9 H9 126.5 . . ?
Fe1 C10 H10 126.4 . . ?
C6 C10 Fe1 70.9(4) . . ?
C6 C10 H10 124.4 . . ?
C9 C10 Fe1 69.9(4) . . ?
C9 C10 C6 111.2(6) . . ?
C9 C10 H10 124.4 . . ?
Fe2 C11 Yb1 88.3(3) . . ?
Fe2 C11 Li1 154.6(5) . . ?
C12 C11 Yb1 121.1(5) . . ?
C12 C11 Fe2 68.0(4) . . ?
C12 C11 C15 103.2(7) . . ?
C12 C11 Li1 113.2(7) . . ?
C15 C11 Yb1 117.1(6) . . ?
C15 C11 Fe2 68.5(4) . . ?
C15 C11 Li1 131.8(7) . . ?
Li1 C11 Yb1 69.1(4) . . ?
Fe2 C12 H12 126.5 . . ?
C11 C12 Fe2 71.0(4) . . ?
C11 C12 H12 124.4 . . ?
C13 C12 Fe2 69.6(5) . . ?
C13 C12 C11 111.2(8) . . ?
C13 C12 H12 124.4 . . ?
Fe2 C13 H13 125.9 . . ?
C12 C13 Fe2 69.5(5) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 Fe2 70.0(5) . . ?
C14 C13 C12 107.5(8) . . ?
C14 C13 H13 126.3 . . ?
Fe2 C14 H14 125.8 . . ?
C13 C14 Fe2 69.6(5) . . ?
C13 C14 H14 126.2 . . ?
C13 C14 C15 107.7(7) . . ?
C15 C14 Fe2 70.0(4) . . ?
C15 C14 H14 126.2 . . ?
Fe2 C15 H15 127.3 . . ?
C11 C15 Fe2 70.2(4) . . ?
C11 C15 H15 124.8 . . ?
C14 C15 Fe2 69.3(5) . . ?
C14 C15 C11 110.4(8) . . ?
C14 C15 H15 124.8 . . ?
Fe2 C16 Yb1 88.4(2) . . ?
Fe2 C16 Li2 153.9(5) . . ?
C17 C16 Yb1 118.7(5) . . ?
C17 C16 Fe2 67.3(4) . . ?
C17 C16 C20 102.3(6) . . ?
C17 C16 Li2 135.4(6) . . ?
C20 C16 Yb1 119.7(5) . . ?
C20 C16 Fe2 67.9(4) . . ?
C20 C16 Li2 110.1(6) . . ?
Li2 C16 Yb1 69.8(4) . . ?
Fe2 C17 H17 125.9 . . ?
C16 C17 Fe2 71.5(4) . . ?
C16 C17 H17 123.9 . . ?
C18 C17 Fe2 70.3(4) . . ?
C18 C17 C16 112.2(7) . . ?
C18 C17 H17 123.9 . . ?
Fe2 C18 H18 126.5 . . ?
C17 C18 Fe2 68.8(4) . . ?
C17 C18 H18 126.8 . . ?
C17 C18 C19 106.4(7) . . ?
C19 C18 Fe2 69.4(4) . . ?
C19 C18 H18 126.8 . . ?
Fe2 C19 H19 125.9 . . ?
C18 C19 Fe2 69.8(4) . . ?
C18 C19 H19 126.2 . . ?
C20 C19 Fe2 69.7(4) . . ?
C20 C19 C18 107.6(7) . . ?
C20 C19 H19 126.2 . . ?
Fe2 C20 H20 126.7 . . ?
C16 C20 Fe2 71.0(4) . . ?
C16 C20 H20 124.3 . . ?
C19 C20 Fe2 69.6(4) . . ?
C19 C20 C16 111.5(7) . . ?
C19 C20 H20 124.3 . . ?
Fe3 C21 Yb1 88.6(3) . . ?
Fe3 C21 Li1 151.9(5) . . ?
C22 C21 Yb1 126.8(6) . . ?
C22 C21 Fe3 67.1(5) . . ?
C22 C21 Li1 113.2(7) . . ?
C25 C21 Yb1 111.5(5) . . ?
C25 C21 Fe3 67.8(5) . . ?
C25 C21 C22 102.0(7) . . ?
C25 C21 Li1 135.0(7) . . ?
Li1 C21 Yb1 68.5(4) . . ?
Fe3 C22 H22 125.5 . . ?
C21 C22 Fe3 71.7(5) . . ?
C21 C22 H22 124.2 . . ?
C23 C22 Fe3 70.2(5) . . ?
C23 C22 C21 111.5(9) . . ?
C23 C22 H22 124.2 . . ?
Fe3 C23 H23 126.5 . . ?
C22 C23 Fe3 68.8(5) . . ?
C22 C23 H23 126.3 . . ?
C22 C23 C24 107.4(8) . . ?
C24 C23 Fe3 70.0(5) . . ?
C24 C23 H23 126.3 . . ?
Fe3 C24 H24 126.2 . . ?
C23 C24 Fe3 69.2(5) . . ?
C23 C24 H24 127.0 . . ?
C25 C24 Fe3 69.1(5) . . ?
C25 C24 C23 105.9(8) . . ?
C25 C24 H24 127.0 . . ?
Fe3 C25 H25 126.5 . . ?
C21 C25 Fe3 71.5(5) . . ?
C21 C25 H25 123.4 . . ?
C24 C25 Fe3 70.3(5) . . ?
C24 C25 C21 113.2(8) . . ?
C24 C25 H25 123.4 . . ?
Fe3 C26 Yb1 88.0(3) . . ?
Fe3 C26 Li2 150.5(5) . . ?
C27 C26 Yb1 113.9(6) . . ?
C27 C26 Fe3 68.2(4) . . ?
C27 C26 Li2 137.4(7) . . ?
C30 C26 Yb1 123.9(6) . . ?
C30 C26 Fe3 67.7(5) . . ?
C30 C26 C27 102.9(7) . . ?
C30 C26 Li2 109.3(7) . . ?
Li2 C26 Yb1 69.1(4) . . ?
Fe3 C27 H27 127.6 . . ?
C26 C27 Fe3 70.1(5) . . ?
C26 C27 H27 124.1 . . ?
C28 C27 Fe3 69.9(5) . . ?
C28 C27 C26 111.9(9) . . ?
C28 C27 H27 124.1 . . ?
Fe3 C28 H28 125.6 . . ?
C27 C28 Fe3 70.3(5) . . ?
C27 C28 H28 126.5 . . ?
C27 C28 C29 107.0(8) . . ?
C29 C28 Fe3 69.2(5) . . ?
C29 C28 H28 126.5 . . ?
Fe3 C29 H29 126.2 . . ?
C28 C29 Fe3 70.5(6) . . ?
C28 C29 H29 125.9 . . ?
C28 C29 C30 108.2(8) . . ?
C30 C29 Fe3 69.0(5) . . ?
C30 C29 H29 125.9 . . ?
Fe3 C30 H30 125.7 . . ?
C26 C30 Fe3 71.6(5) . . ?
C26 C30 C29 110.0(9) . . ?
C26 C30 H30 125.0 . . ?
C29 C30 Fe3 69.2(5) . . ?
C29 C30 H30 125.0 . . ?
O1 C31 H31A 110.9 . . ?
O1 C31 H31B 110.9 . . ?
O1 C31 C32 104.3(10) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
C31 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 C31 107.1(11) . . ?
C33 C32 H32A 110.3 . . ?
C33 C32 H32B 110.3 . . ?
C32 C33 H33A 111.5 . . ?
C32 C33 H33B 111.5 . . ?
C32 C33 C34 101.6(11) . . ?
H33A C33 H33B 109.3 . . ?
C34 C33 H33A 111.5 . . ?
C34 C33 H33B 111.5 . . ?
O1 C34 C33 103.8(10) . . ?
O1 C34 H34A 111.0 . . ?
O1 C34 H34B 111.0 . . ?
C33 C34 H34A 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
O2 C35 H35A 110.5 . . ?
O2 C35 H35B 110.5 . . ?
O2 C35 C36 106.1(9) . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C37 C36 C35 105.2(8) . . ?
C37 C36 H36A 110.7 . . ?
C37 C36 H36B 110.7 . . ?
C36 C37 H37A 110.8 . . ?
C36 C37 H37B 110.8 . . ?
C36 C37 C38 104.8(8) . . ?
H37A C37 H37B 108.9 . . ?
C38 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
O2 C38 C37 104.8(7) . . ?
O2 C38 H38A 110.8 . . ?
O2 C38 H38B 110.8 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
O1 Li1 Yb1 168.6(7) . . ?
O1 Li1 C1 128.2(8) . . ?
O1 Li1 C11 108.9(7) . . ?
O1 Li1 C21 120.3(7) . . ?
C1 Li1 Yb1 61.0(4) . . ?
C1 Li1 C21 96.8(6) . . ?
C11 Li1 Yb1 60.8(4) . . ?
C11 Li1 C1 97.2(6) . . ?
C11 Li1 C21 100.2(6) . . ?
C21 Li1 Yb1 60.2(4) . . ?
O2 Li2 Yb1 165.4(8) . . ?
O2 Li2 C6 116.5(7) . . ?
O2 Li2 C16 108.4(7) . . ?
O2 Li2 C26 132.5(8) . . ?
C6 Li2 Yb1 60.2(4) . . ?
C6 Li2 C16 97.7(6) . . ?
C6 Li2 C26 99.0(6) . . ?
C16 Li2 Yb1 59.9(4) . . ?
C16 Li2 C26 96.1(6) . . ?
C26 Li2 Yb1 60.9(4) . . ?
Fe5 Yb2 Fe4 121.15(3) . . ?
Fe6 Yb2 Fe4 119.13(3) . . ?
Fe6 Yb2 Fe5 119.71(3) . . ?
C39 Yb2 Fe4 40.28(17) . . ?
C39 Yb2 Fe5 120.57(19) . . ?
C39 Yb2 Fe6 105.21(19) . . ?
C39 Yb2 C44 80.3(2) . . ?
C39 Yb2 Li5 51.4(3) . . ?
C39 Yb2 Li6 128.5(3) . . ?
C44 Yb2 Fe4 40.04(16) . . ?
C44 Yb2 Fe5 105.19(19) . . ?
C44 Yb2 Fe6 120.16(19) . . ?
C44 Yb2 Li5 129.3(3) . . ?
C44 Yb2 Li6 50.4(3) . . ?
C49 Yb2 Fe4 106.80(19) . . ?
C49 Yb2 Fe5 40.72(17) . . ?
C49 Yb2 Fe6 119.2(2) . . ?
C49 Yb2 C39 84.8(3) . . ?
C49 Yb2 C44 120.7(3) . . ?
C49 Yb2 C54 81.3(2) . . ?
C49 Yb2 C59 83.4(3) . . ?
C49 Yb2 Li5 49.8(4) . . ?
C49 Yb2 Li6 129.6(3) . . ?
C54 Yb2 Fe4 119.90(18) . . ?
C54 Yb2 Fe5 40.60(17) . . ?
C54 Yb2 Fe6 105.18(17) . . ?
C54 Yb2 C39 149.6(3) . . ?
C54 Yb2 C44 83.8(2) . . ?
C54 Yb2 C59 121.7(3) . . ?
C54 Yb2 Li5 129.2(4) . . ?
C54 Yb2 Li6 50.4(3) . . ?
C59 Yb2 Fe4 118.39(19) . . ?
C59 Yb2 Fe5 105.86(18) . . ?
C59 Yb2 Fe6 41.05(17) . . ?
C59 Yb2 C39 83.0(3) . . ?
C59 Yb2 C44 148.9(3) . . ?
C59 Yb2 Li5 50.1(4) . . ?
C59 Yb2 Li6 130.6(3) . . ?
C64 Yb2 Fe4 103.85(17) . . ?
C64 Yb2 Fe5 119.22(17) . . ?
C64 Yb2 Fe6 41.54(16) . . ?
C64 Yb2 C39 120.2(3) . . ?
C64 Yb2 C44 83.4(2) . . ?
C64 Yb2 C49 149.3(3) . . ?
C64 Yb2 C54 83.1(2) . . ?
C64 Yb2 C59 82.6(2) . . ?
C64 Yb2 Li5 130.9(4) . . ?
C64 Yb2 Li6 49.9(3) . . ?
Li5 Yb2 Fe4 90.7(3) . . ?
Li5 Yb2 Fe5 89.6(3) . . ?
Li5 Yb2 Fe6 90.4(3) . . ?
Li6 Yb2 Fe4 89.1(3) . . ?
Li6 Yb2 Fe5 89.9(3) . . ?
Li6 Yb2 Fe6 90.4(3) . . ?
Li6 Yb2 Li5 179.2(5) . . ?
C39 Fe4 Yb2 51.0(2) . . ?
C40 Fe4 Yb2 75.4(3) . . ?
C40 Fe4 C39 40.8(3) . . ?
C40 Fe4 C44 117.3(3) . . ?
C41 Fe4 Yb2 115.6(3) . . ?
C41 Fe4 C39 70.0(3) . . ?
C41 Fe4 C40 41.0(4) . . ?
C41 Fe4 C44 153.9(4) . . ?
C42 Fe4 Yb2 119.3(3) . . ?
C42 Fe4 C39 70.1(3) . . ?
C42 Fe4 C40 68.3(4) . . ?
C42 Fe4 C41 40.7(4) . . ?
C42 Fe4 C43 41.0(4) . . ?
C42 Fe4 C44 161.5(4) . . ?
C42 Fe4 C45 157.2(4) . . ?
C42 Fe4 C46 122.0(4) . . ?
C42 Fe4 C47 108.8(4) . . ?
C42 Fe4 C48 126.6(4) . . ?
C43 Fe4 Yb2 80.8(3) . . ?
C43 Fe4 C39 41.1(3) . . ?
C43 Fe4 C40 67.4(4) . . ?
C43 Fe4 C41 68.4(4) . . ?
C43 Fe4 C44 122.6(4) . . ?
C43 Fe4 C46 156.5(4) . . ?
C43 Fe4 C47 121.0(4) . . ?
C43 Fe4 C48 107.6(4) . . ?
C44 Fe4 Yb2 51.1(2) . . ?
C44 Fe4 C39 102.1(3) . . ?
C45 Fe4 Yb2 79.5(2) . . ?
C45 Fe4 C39 122.8(3) . . ?
C45 Fe4 C40 108.0(4) . . ?
C45 Fe4 C41 121.7(4) . . ?
C45 Fe4 C43 160.3(3) . . ?
C45 Fe4 C44 40.8(3) . . ?
C45 Fe4 C46 41.2(3) . . ?
C45 Fe4 C47 68.5(4) . . ?
C45 Fe4 C48 67.1(3) . . ?
C46 Fe4 Yb2 118.7(3) . . ?
C46 Fe4 C39 162.1(4) . . ?
C46 Fe4 C40 127.5(4) . . ?
C46 Fe4 C41 109.7(4) . . ?
C46 Fe4 C44 70.0(3) . . ?
C46 Fe4 C47 40.2(4) . . ?
C46 Fe4 C48 67.7(4) . . ?
C47 Fe4 Yb2 117.3(3) . . ?
C47 Fe4 C39 153.9(4) . . ?
C47 Fe4 C40 164.6(4) . . ?
C47 Fe4 C41 127.1(4) . . ?
C47 Fe4 C44 70.5(3) . . ?
C48 Fe4 Yb2 77.4(3) . . ?
C48 Fe4 C39 117.4(4) . . ?
C48 Fe4 C40 152.8(4) . . ?
C48 Fe4 C41 164.5(4) . . ?
C48 Fe4 C44 41.1(3) . . ?
C48 Fe4 C47 41.1(4) . . ?
C49 Fe5 Yb2 51.1(2) . . ?
C50 Fe5 Yb2 77.9(2) . . ?
C50 Fe5 C49 41.2(3) . . ?
C50 Fe5 C54 119.5(3) . . ?
C50 Fe5 C56 124.3(4) . . ?
C51 Fe5 Yb2 117.2(2) . . ?
C51 Fe5 C49 69.8(3) . . ?
C51 Fe5 C50 40.7(3) . . ?
C51 Fe5 C54 157.0(3) . . ?
C51 Fe5 C56 109.2(3) . . ?
C51 Fe5 C57 124.9(3) . . ?
C52 Fe5 Yb2 118.3(2) . . ?
C52 Fe5 C49 70.2(3) . . ?
C52 Fe5 C50 68.0(4) . . ?
C52 Fe5 C51 40.1(4) . . ?
C52 Fe5 C53 40.6(3) . . ?
C52 Fe5 C54 159.1(3) . . ?
C52 Fe5 C56 123.6(3) . . ?
C52 Fe5 C57 109.1(3) . . ?
C52 Fe5 C58 124.3(4) . . ?
C53 Fe5 Yb2 79.5(2) . . ?
C53 Fe5 C49 41.5(3) . . ?
C53 Fe5 C50 67.7(4) . . ?
C53 Fe5 C51 67.7(3) . . ?
C53 Fe5 C54 121.2(3) . . ?
C53 Fe5 C56 159.3(3) . . ?
C53 Fe5 C57 123.4(4) . . ?
C54 Fe5 Yb2 51.1(2) . . ?
C54 Fe5 C49 102.2(3) . . ?
C55 Fe5 Yb2 78.7(2) . . ?
C55 Fe5 C49 120.8(3) . . ?
C55 Fe5 C50 107.7(3) . . ?
C55 Fe5 C51 123.7(3) . . ?
C55 Fe5 C52 159.4(3) . . ?
C55 Fe5 C53 158.3(3) . . ?
C55 Fe5 C54 40.9(3) . . ?
C55 Fe5 C56 40.8(3) . . ?
C55 Fe5 C57 68.0(3) . . ?
C55 Fe5 C58 67.9(3) . . ?
C56 Fe5 Yb2 118.0(2) . . ?
C56 Fe5 C49 158.6(4) . . ?
C56 Fe5 C54 70.1(3) . . ?
C57 Fe5 Yb2 117.9(2) . . ?
C57 Fe5 C49 157.4(3) . . ?
C57 Fe5 C50 160.9(3) . . ?
C57 Fe5 C54 70.3(3) . . ?
C57 Fe5 C56 40.3(3) . . ?
C58 Fe5 Yb2 78.4(2) . . ?
C58 Fe5 C49 119.5(3) . . ?
C58 Fe5 C50 156.3(3) . . ?
C58 Fe5 C51 161.0(3) . . ?
C58 Fe5 C53 107.3(3) . . ?
C58 Fe5 C54 41.6(3) . . ?
C58 Fe5 C56 68.6(3) . . ?
C58 Fe5 C57 41.2(3) . . ?
C59 Fe6 Yb2 51.9(2) . . ?
C59 Fe6 C64 103.6(3) . . ?
C60 Fe6 Yb2 77.9(2) . . ?
C60 Fe6 C59 41.3(3) . . ?
C60 Fe6 C61 40.9(3) . . ?
C60 Fe6 C62 68.2(3) . . ?
C60 Fe6 C63 67.5(3) . . ?
C60 Fe6 C64 120.2(3) . . ?
C60 Fe6 C65 108.6(3) . . ?
C60 Fe6 C66 125.2(3) . . ?
C60 Fe6 C67 161.8(3) . . ?
C60 Fe6 C68 156.3(3) . . ?
C61 Fe6 Yb2 117.9(2) . . ?
C61 Fe6 C59 70.7(3) . . ?
C61 Fe6 C63 68.7(3) . . ?
C61 Fe6 C64 156.2(3) . . ?
C61 Fe6 C67 124.2(3) . . ?
C61 Fe6 C68 161.3(3) . . ?
C62 Fe6 Yb2 119.9(2) . . ?
C62 Fe6 C59 70.4(3) . . ?
C62 Fe6 C61 40.8(4) . . ?
C62 Fe6 C63 41.1(3) . . ?
C62 Fe6 C64 160.6(3) . . ?
C62 Fe6 C65 157.4(3) . . ?
C62 Fe6 C66 121.2(3) . . ?
C62 Fe6 C67 107.3(3) . . ?
C62 Fe6 C68 124.6(3) . . ?
C63 Fe6 Yb2 80.8(2) . . ?
C63 Fe6 C59 41.2(3) . . ?
C63 Fe6 C64 122.8(3) . . ?
C63 Fe6 C67 121.5(3) . . ?
C63 Fe6 C68 107.7(3) . . ?
C64 Fe6 Yb2 51.74(19) . . ?
C65 Fe6 Yb2 79.5(2) . . ?
C65 Fe6 C59 122.9(3) . . ?
C65 Fe6 C61 121.9(3) . . ?
C65 Fe6 C63 160.3(3) . . ?
C65 Fe6 C64 41.0(3) . . ?
C65 Fe6 C66 41.0(3) . . ?
C65 Fe6 C67 68.4(3) . . ?
C65 Fe6 C68 67.6(3) . . ?
C66 Fe6 Yb2 118.9(2) . . ?
C66 Fe6 C59 160.8(3) . . ?
C66 Fe6 C61 107.3(3) . . ?
C66 Fe6 C63 157.1(3) . . ?
C66 Fe6 C64 70.2(3) . . ?
C66 Fe6 C67 40.8(3) . . ?
C66 Fe6 C68 68.4(3) . . ?
C67 Fe6 Yb2 117.9(2) . . ?
C67 Fe6 C59 155.7(3) . . ?
C67 Fe6 C64 70.1(3) . . ?
C67 Fe6 C68 40.8(3) . . ?
C68 Fe6 Yb2 78.4(2) . . ?
C68 Fe6 C59 119.5(3) . . ?
C68 Fe6 C64 41.3(3) . . ?
C69 O3 C72 104.5(6) . . ?
C69 O3 Li5 117.4(7) . . ?
C72 O3 Li5 118.7(7) . . ?
C73 O4 Li6 115.7(7) . . ?
C76 O4 C73 108.4(6) . . ?
C76 O4 Li6 119.4(6) . . ?
Fe4 C39 Yb2 88.7(3) . . ?
Fe4 C39 Li5 152.5(5) . . ?
C40 C39 Yb2 113.7(5) . . ?
C40 C39 Fe4 68.3(5) . . ?
C40 C39 C43 103.5(7) . . ?
C40 C39 Li5 133.9(7) . . ?
C43 C39 Yb2 124.2(6) . . ?
C43 C39 Fe4 67.8(4) . . ?
C43 C39 Li5 112.3(7) . . ?
Li5 C39 Yb2 68.2(4) . . ?
Fe4 C40 H40 126.8 . . ?
C39 C40 Fe4 70.8(5) . . ?
C39 C40 H40 124.5 . . ?
C41 C40 Fe4 69.5(5) . . ?
C41 C40 C39 111.0(8) . . ?
C41 C40 H40 124.5 . . ?
Fe4 C41 H41 126.3 . . ?
C40 C41 Fe4 69.6(5) . . ?
C40 C41 H41 126.5 . . ?
C42 C41 Fe4 69.1(5) . . ?
C42 C41 C40 107.0(8) . . ?
C42 C41 H41 126.5 . . ?
Fe4 C42 H42 125.6 . . ?
C41 C42 Fe4 70.2(5) . . ?
C41 C42 H42 126.2 . . ?
C41 C42 C43 107.6(8) . . ?
C43 C42 Fe4 69.6(4) . . ?
C43 C42 H42 126.2 . . ?
Fe4 C43 H43 126.5 . . ?
C39 C43 Fe4 71.1(4) . . ?
C39 C43 H43 124.6 . . ?
C42 C43 Fe4 69.4(5) . . ?
C42 C43 C39 110.9(8) . . ?
C42 C43 H43 124.6 . . ?
Fe4 C44 Yb2 88.8(3) . . ?
Fe4 C44 Li6 151.7(5) . . ?
C45 C44 Yb2 121.7(6) . . ?
C45 C44 Fe4 68.2(4) . . ?
C45 C44 C48 103.3(7) . . ?
C45 C44 Li6 108.5(7) . . ?
C48 C44 Yb2 117.1(6) . . ?
C48 C44 Fe4 68.4(4) . . ?
C48 C44 Li6 136.6(7) . . ?
Li6 C44 Yb2 68.7(4) . . ?
Fe4 C45 H45 126.4 . . ?
C44 C45 Fe4 71.0(4) . . ?
C44 C45 H45 124.6 . . ?
C44 C45 C46 110.9(8) . . ?
C46 C45 Fe4 69.7(5) . . ?
C46 C45 H45 124.6 . . ?
Fe4 C46 H46 126.4 . . ?
C45 C46 Fe4 69.1(5) . . ?
C45 C46 H46 126.1 . . ?
C47 C46 Fe4 70.0(5) . . ?
C47 C46 C45 107.9(8) . . ?
C47 C46 H46 126.1 . . ?
Fe4 C47 H47 125.7 . . ?
C46 C47 Fe4 69.8(5) . . ?
C46 C47 H47 126.7 . . ?
C46 C47 C48 106.6(7) . . ?
C48 C47 Fe4 69.4(5) . . ?
C48 C47 H47 126.7 . . ?
Fe4 C48 H48 127.3 . . ?
C44 C48 Fe4 70.5(4) . . ?
C44 C48 H48 124.3 . . ?
C47 C48 Fe4 69.5(5) . . ?
C47 C48 C44 111.3(8) . . ?
C47 C48 H48 124.3 . . ?
Fe5 C49 Yb2 88.2(2) . . ?
Fe5 C49 Li5 153.5(5) . . ?
C50 C49 Yb2 117.8(6) . . ?
C50 C49 Fe5 68.2(4) . . ?
C50 C49 C53 102.7(7) . . ?
C50 C49 Li5 134.6(7) . . ?
C53 C49 Yb2 120.4(5) . . ?
C53 C49 Fe5 67.7(4) . . ?
C53 C49 Li5 110.6(6) . . ?
Li5 C49 Yb2 69.6(4) . . ?
Fe5 C50 H50 126.7 . . ?
C49 C50 Fe5 70.7(4) . . ?
C49 C50 H50 124.8 . . ?
C51 C50 Fe5 69.5(5) . . ?
C51 C50 C49 110.4(8) . . ?
C51 C50 H50 124.8 . . ?
Fe5 C51 H51 126.2 . . ?
C50 C51 Fe5 69.8(4) . . ?
C50 C51 H51 125.9 . . ?
C52 C51 Fe5 69.7(5) . . ?
C52 C51 C50 108.2(7) . . ?
C52 C51 H51 125.9 . . ?
Fe5 C52 H52 125.5 . . ?
C51 C52 Fe5 70.2(5) . . ?
C51 C52 H52 126.1 . . ?
C51 C52 C53 107.8(8) . . ?
C53 C52 Fe5 69.8(4) . . ?
C53 C52 H52 126.1 . . ?
Fe5 C53 H53 126.6 . . ?
C49 C53 Fe5 70.8(4) . . ?
C49 C53 H53 124.6 . . ?
C52 C53 Fe5 69.6(4) . . ?
C52 C53 C49 110.8(8) . . ?
C52 C53 H53 124.6 . . ?
Fe5 C54 Yb2 88.3(2) . . ?
Fe5 C54 Li6 152.8(5) . . ?
C55 C54 Yb2 119.7(5) . . ?
C55 C54 Fe5 68.0(4) . . ?
C55 C54 C58 103.3(7) . . ?
C55 C54 Li6 109.3(6) . . ?
C58 C54 Yb2 118.0(5) . . ?
C58 C54 Fe5 67.9(4) . . ?
C58 C54 Li6 136.0(6) . . ?
Li6 C54 Yb2 69.2(4) . . ?
Fe5 C55 H55 126.2 . . ?
C54 C55 Fe5 71.1(4) . . ?
C54 C55 H55 124.1 . . ?
C56 C55 Fe5 70.1(4) . . ?
C56 C55 C54 111.8(7) . . ?
C56 C55 H55 124.1 . . ?
Fe5 C56 H56 126.3 . . ?
C55 C56 Fe5 69.0(4) . . ?
C55 C56 H56 126.4 . . ?
C57 C56 Fe5 69.8(4) . . ?
C57 C56 C55 107.1(7) . . ?
C57 C56 H56 126.4 . . ?
Fe5 C57 H57 126.5 . . ?
C56 C57 Fe5 69.9(4) . . ?
C56 C57 H57 126.0 . . ?
C56 C57 C58 108.0(7) . . ?
C58 C57 Fe5 69.1(4) . . ?
C58 C57 H57 126.0 . . ?
Fe5 C58 H58 126.3 . . ?
C54 C58 Fe5 70.5(4) . . ?
C54 C58 H58 125.1 . . ?
C57 C58 Fe5 69.7(4) . . ?
C57 C58 C54 109.9(7) . . ?
C57 C58 H58 125.1 . . ?
Fe6 C59 Yb2 87.1(2) . . ?
Fe6 C59 Li5 153.2(5) . . ?
C60 C59 Yb2 115.6(5) . . ?
C60 C59 Fe6 67.7(4) . . ?
C60 C59 C63 102.7(7) . . ?
C60 C59 Li5 133.5(7) . . ?
C63 C59 Yb2 121.6(5) . . ?
C63 C59 Fe6 68.1(4) . . ?
C63 C59 Li5 113.1(7) . . ?
Li5 C59 Yb2 69.3(4) . . ?
Fe6 C60 H60 126.9 . . ?
C59 C60 Fe6 71.0(4) . . ?
C59 C60 H60 124.0 . . ?
C61 C60 Fe6 69.8(5) . . ?
C61 C60 C59 112.1(7) . . ?
C61 C60 H60 124.0 . . ?
Fe6 C61 H61 126.1 . . ?
C60 C61 Fe6 69.2(4) . . ?
C60 C61 H61 126.7 . . ?
C62 C61 Fe6 69.5(5) . . ?
C62 C61 C60 106.5(7) . . ?
C62 C61 H61 126.7 . . ?
Fe6 C62 H62 126.1 . . ?
C61 C62 Fe6 69.7(5) . . ?
C61 C62 H62 126.1 . . ?
C61 C62 C63 107.8(7) . . ?
C63 C62 Fe6 69.6(4) . . ?
C63 C62 H62 126.1 . . ?
Fe6 C63 H63 127.1 . . ?
C59 C63 Fe6 70.7(4) . . ?
C59 C63 H63 124.5 . . ?
C62 C63 Fe6 69.3(4) . . ?
C62 C63 C59 110.9(7) . . ?
C62 C63 H63 124.5 . . ?
Fe6 C64 Yb2 86.7(2) . . ?
Fe6 C64 Li6 151.9(5) . . ?
C65 C64 Yb2 119.3(5) . . ?
C65 C64 Fe6 67.3(4) . . ?
C65 C64 C68 102.8(6) . . ?
C65 C64 Li6 110.8(6) . . ?
C68 C64 Yb2 116.8(5) . . ?
C68 C64 Fe6 67.8(4) . . ?
C68 C64 Li6 136.1(7) . . ?
Li6 C64 Yb2 69.6(4) . . ?
Fe6 C65 H65 126.1 . . ?
C64 C65 Fe6 71.8(4) . . ?
C64 C65 H65 124.2 . . ?
C66 C65 Fe6 69.6(4) . . ?
C66 C65 C64 111.6(7) . . ?
C66 C65 H65 124.2 . . ?
Fe6 C66 H66 126.0 . . ?
C65 C66 Fe6 69.4(4) . . ?
C65 C66 H66 126.4 . . ?
C67 C66 Fe6 69.7(4) . . ?
C67 C66 C65 107.1(7) . . ?
C67 C66 H66 126.4 . . ?
Fe6 C67 H67 125.8 . . ?
C66 C67 Fe6 69.5(4) . . ?
C66 C67 H67 126.2 . . ?
C66 C67 C68 107.7(7) . . ?
C68 C67 Fe6 70.1(4) . . ?
C68 C67 H67 126.2 . . ?
Fe6 C68 H68 124.6 . . ?
C64 C68 Fe6 70.9(4) . . ?
C64 C68 H68 124.6 . . ?
C67 C68 Fe6 69.1(5) . . ?
C67 C68 C64 110.8(7) . . ?
C67 C68 H68 124.6 . . ?
O3 C69 H69A 110.9 . . ?
O3 C69 H69B 110.9 . . ?
O3 C69 C70 104.5(7) . . ?
H69A C69 H69B 108.9 . . ?
C70 C69 H69A 110.9 . . ?
C70 C69 H69B 110.9 . . ?
C69 C70 H70A 111.1 . . ?
C69 C70 H70B 111.1 . . ?
C69 C70 C71 103.5(8) . . ?
H70A C70 H70B 109.0 . . ?
C71 C70 H70A 111.1 . . ?
C71 C70 H70B 111.1 . . ?
C70 C71 H71A 110.8 . . ?
C70 C71 H71B 110.8 . . ?
H71A C71 H71B 108.9 . . ?
C72 C71 C70 104.9(8) . . ?
C72 C71 H71A 110.8 . . ?
C72 C71 H71B 110.8 . . ?
O3 C72 C71 105.4(7) . . ?
O3 C72 H72A 110.7 . . ?
O3 C72 H72B 110.7 . . ?
C71 C72 H72A 110.7 . . ?
C71 C72 H72B 110.7 . . ?
H72A C72 H72B 108.8 . . ?
O4 C73 H73A 110.3 . . ?
O4 C73 H73B 110.3 . . ?
O4 C73 C74 107.0(7) . . ?
H73A C73 H73B 108.6 . . ?
C74 C73 H73A 110.3 . . ?
C74 C73 H73B 110.3 . . ?
C73 C74 H74A 111.1 . . ?
C73 C74 H74B 111.1 . . ?
C73 C74 C75 103.4(7) . . ?
H74A C74 H74B 109.0 . . ?
C75 C74 H74A 111.1 . . ?
C75 C74 H74B 111.1 . . ?
C74 C75 H75A 111.5 . . ?
C74 C75 H75B 111.5 . . ?
H75A C75 H75B 109.3 . . ?
C76 C75 C74 101.2(8) . . ?
C76 C75 H75A 111.5 . . ?
C76 C75 H75B 111.5 . . ?
O4 C76 C75 105.4(7) . . ?
O4 C76 H76A 110.7 . . ?
O4 C76 H76B 110.7 . . ?
C75 C76 H76A 110.7 . . ?
C75 C76 H76B 110.7 . . ?
H76A C76 H76B 108.8 . . ?
O3 Li5 Yb2 170.1(8) . . ?
O3 Li5 C39 123.4(7) . . ?
O3 Li5 C49 109.6(7) . . ?
O3 Li5 C59 125.0(7) . . ?
C39 Li5 Yb2 60.4(4) . . ?
C49 Li5 Yb2 60.6(4) . . ?
C49 Li5 C39 98.8(6) . . ?
C49 Li5 C59 98.5(6) . . ?
C59 Li5 Yb2 60.6(4) . . ?
C59 Li5 C39 96.3(6) . . ?
O4 Li6 Yb2 167.3(7) . . ?
O4 Li6 C44 114.4(7) . . ?
O4 Li6 C54 110.8(7) . . ?
O4 Li6 C64 131.8(7) . . ?
C44 Li6 Yb2 60.9(4) . . ?
C54 Li6 Yb2 60.4(4) . . ?
C54 Li6 C44 98.2(6) . . ?
C64 Li6 Yb2 60.6(4) . . ?
C64 Li6 C44 98.3(6) . . ?
C64 Li6 C54 97.6(6) . . ?
Fe8 Yb3 Fe7 119.61(3) . . ?
Fe9 Yb3 Fe7 120.00(3) . . ?
Fe9 Yb3 Fe8 120.36(3) . . ?
C77 Yb3 Fe7 39.96(17) . . ?
C77 Yb3 Fe8 118.6(2) . . ?
C77 Yb3 Fe9 107.6(2) . . ?
C77 Yb3 C92 146.3(3) . . ?
C77 Yb3 C97 84.1(3) . . ?
C77 Yb3 C102 122.4(3) . . ?
C77 Yb3 Li3 51.1(3) . . ?
C77 Yb3 Li4 128.0(4) . . ?
C82 Yb3 Fe7 39.70(17) . . ?
C82 Yb3 Fe8 105.04(18) . . ?
C82 Yb3 Fe9 119.13(18) . . ?
C82 Yb3 C77 79.6(2) . . ?
C82 Yb3 C92 82.5(2) . . ?
C82 Yb3 C97 146.9(2) . . ?
C82 Yb3 C102 83.1(2) . . ?
C82 Yb3 Li3 129.1(3) . . ?
C82 Yb3 Li4 49.8(4) . . ?
C87 Yb3 Fe7 108.18(18) . . ?
C87 Yb3 Fe8 40.65(17) . . ?
C87 Yb3 Fe9 117.68(18) . . ?
C87 Yb3 C77 84.8(3) . . ?
C87 Yb3 C82 123.2(3) . . ?
C87 Yb3 C92 81.3(2) . . ?
C87 Yb3 C97 83.3(2) . . ?
C87 Yb3 C102 147.0(2) . . ?
C87 Yb3 Li3 50.1(4) . . ?
C87 Yb3 Li4 129.6(3) . . ?
C92 Yb3 Fe7 117.59(18) . . ?
C92 Yb3 Fe8 40.69(17) . . ?
C92 Yb3 Fe9 106.06(18) . . ?
C92 Yb3 C97 124.2(2) . . ?
C92 Yb3 Li3 130.4(4) . . ?
C92 Yb3 Li4 49.7(3) . . ?
C97 Yb3 Fe7 118.15(18) . . ?
C97 Yb3 Fe8 108.01(18) . . ?
C97 Yb3 Fe9 40.74(16) . . ?
C97 Yb3 Li3 50.7(4) . . ?
C97 Yb3 Li4 130.6(3) . . ?
C102 Yb3 Fe7 104.83(17) . . ?
C102 Yb3 Fe8 118.89(17) . . ?
C102 Yb3 Fe9 41.04(17) . . ?
C102 Yb3 C92 83.1(2) . . ?
C102 Yb3 C97 81.8(2) . . ?
C102 Yb3 Li3 130.9(4) . . ?
C102 Yb3 Li4 50.1(3) . . ?
Li3 Yb3 Fe7 90.4(3) . . ?
Li3 Yb3 Fe8 90.4(3) . . ?
Li3 Yb3 Fe9 90.9(3) . . ?
Li3 Yb3 Li4 178.7(5) . . ?
Li4 Yb3 Fe7 88.6(3) . . ?
Li4 Yb3 Fe8 89.5(3) . . ?
Li4 Yb3 Fe9 90.3(3) . . ?
C77 Fe7 Yb3 50.2(2) . . ?
C78 Fe7 Yb3 76.7(3) . . ?
C78 Fe7 C77 41.1(3) . . ?
C78 Fe7 C79 41.1(4) . . ?
C78 Fe7 C80 68.2(4) . . ?
C78 Fe7 C81 67.3(4) . . ?
C78 Fe7 C82 118.4(3) . . ?
C78 Fe7 C83 106.9(4) . . ?
C78 Fe7 C84 124.7(4) . . ?
C78 Fe7 C85 161.9(4) . . ?
C78 Fe7 C86 155.3(4) . . ?
C79 Fe7 Yb3 116.6(3) . . ?
C79 Fe7 C77 70.5(3) . . ?
C79 Fe7 C80 40.4(4) . . ?
C79 Fe7 C81 68.1(4) . . ?
C79 Fe7 C82 156.6(4) . . ?
C79 Fe7 C83 123.6(4) . . ?
C79 Fe7 C84 110.2(4) . . ?
C79 Fe7 C85 126.3(4) . . ?
C79 Fe7 C86 162.1(4) . . ?
C80 Fe7 Yb3 118.2(3) . . ?
C80 Fe7 C77 70.5(3) . . ?
C80 Fe7 C82 158.1(4) . . ?
C80 Fe7 C84 125.5(3) . . ?
C80 Fe7 C85 110.7(4) . . ?
C81 Fe7 Yb3 79.3(2) . . ?
C81 Fe7 C77 41.4(3) . . ?
C81 Fe7 C80 40.8(3) . . ?
C81 Fe7 C82 119.7(3) . . ?
C81 Fe7 C83 156.5(3) . . ?
C81 Fe7 C84 161.1(4) . . ?
C81 Fe7 C85 124.5(4) . . ?
C81 Fe7 C86 108.0(4) . . ?
C82 Fe7 Yb3 50.2(2) . . ?
C82 Fe7 C77 100.4(3) . . ?
C83 Fe7 Yb3 77.2(2) . . ?
C83 Fe7 C77 119.0(3) . . ?
C83 Fe7 C80 160.5(4) . . ?
C83 Fe7 C82 41.2(3) . . ?
C83 Fe7 C84 40.6(3) . . ?
C83 Fe7 C85 67.8(3) . . ?
C83 Fe7 C86 67.1(3) . . ?
C84 Fe7 Yb3 116.3(2) . . ?
C84 Fe7 C77 157.4(4) . . ?
C84 Fe7 C82 69.9(3) . . ?
C84 Fe7 C85 40.1(4) . . ?
C85 Fe7 Yb3 117.1(3) . . ?
C85 Fe7 C77 156.9(4) . . ?
C85 Fe7 C82 69.8(3) . . ?
C86 Fe7 Yb3 78.5(2) . . ?
C86 Fe7 C77 119.0(3) . . ?
C86 Fe7 C80 125.3(4) . . ?
C86 Fe7 C82 41.0(3) . . ?
C86 Fe7 C84 67.5(4) . . ?
C86 Fe7 C85 40.5(4) . . ?
C87 Fe8 Yb3 51.0(2) . . ?
C87 Fe8 C92 102.6(3) . . ?
C88 Fe8 Yb3 77.7(2) . . ?
C88 Fe8 C87 41.8(3) . . ?
C88 Fe8 C92 120.4(3) . . ?
C88 Fe8 C94 124.4(4) . . ?
C89 Fe8 Yb3 117.1(3) . . ?
C89 Fe8 C87 70.3(3) . . ?
C89 Fe8 C88 40.6(4) . . ?
C89 Fe8 C90 40.4(4) . . ?
C89 Fe8 C91 68.1(3) . . ?
C89 Fe8 C92 157.6(4) . . ?
C89 Fe8 C93 123.9(3) . . ?
C89 Fe8 C94 108.8(3) . . ?
C89 Fe8 C95 124.6(4) . . ?
C89 Fe8 C96 160.5(4) . . ?
C90 Fe8 Yb3 118.6(2) . . ?
C90 Fe8 C87 70.2(3) . . ?
C90 Fe8 C88 68.2(4) . . ?
C90 Fe8 C92 158.7(3) . . ?
C90 Fe8 C93 159.6(3) . . ?
C90 Fe8 C94 123.3(3) . . ?
C90 Fe8 C95 108.2(4) . . ?
C90 Fe8 C96 123.5(4) . . ?
C91 Fe8 Yb3 79.6(2) . . ?
C91 Fe8 C87 41.0(3) . . ?
C91 Fe8 C88 67.7(3) . . ?
C91 Fe8 C90 40.8(3) . . ?
C91 Fe8 C92 121.1(3) . . ?
C91 Fe8 C93 158.4(3) . . ?
C91 Fe8 C94 159.0(3) . . ?
C91 Fe8 C95 122.6(4) . . ?
C91 Fe8 C96 106.8(3) . . ?
C92 Fe8 Yb3 51.7(2) . . ?
C93 Fe8 Yb3 78.8(2) . . ?
C93 Fe8 C87 121.7(3) . . ?
C93 Fe8 C88 108.5(4) . . ?
C93 Fe8 C92 40.9(3) . . ?
C93 Fe8 C94 40.7(3) . . ?
C94 Fe8 Yb3 118.1(2) . . ?
C94 Fe8 C87 159.4(4) . . ?
C94 Fe8 C92 70.1(3) . . ?
C95 Fe8 Yb3 118.4(2) . . ?
C95 Fe8 C87 156.4(3) . . ?
C95 Fe8 C88 161.0(3) . . ?
C95 Fe8 C92 70.0(3) . . ?
C95 Fe8 C93 68.0(3) . . ?
C95 Fe8 C94 40.8(4) . . ?
C96 Fe8 Yb3 79.1(2) . . ?
C96 Fe8 C87 119.1(3) . . ?
C96 Fe8 C88 156.8(3) . . ?
C96 Fe8 C92 41.4(3) . . ?
C96 Fe8 C93 67.7(3) . . ?
C96 Fe8 C94 68.8(4) . . ?
C96 Fe8 C95 41.0(3) . . ?
C97 Fe9 Yb3 52.1(2) . . ?
C97 Fe9 C102 103.9(3) . . ?
C98 Fe9 Yb3 77.8(2) . . ?
C98 Fe9 C97 40.9(3) . . ?
C98 Fe9 C99 41.1(3) . . ?
C98 Fe9 C100 68.6(3) . . ?
C98 Fe9 C101 67.4(3) . . ?
C98 Fe9 C102 120.9(3) . . ?
C98 Fe9 C103 109.5(3) . . ?
C98 Fe9 C104 125.5(3) . . ?
C98 Fe9 C105 161.6(3) . . ?
C98 Fe9 C106 156.8(3) . . ?
C99 Fe9 Yb3 117.8(2) . . ?
C99 Fe9 C97 70.2(3) . . ?
C99 Fe9 C101 68.7(3) . . ?
C99 Fe9 C102 157.9(3) . . ?
C99 Fe9 C103 123.6(3) . . ?
C99 Fe9 C104 108.4(3) . . ?
C99 Fe9 C105 123.8(3) . . ?
C100 Fe9 Yb3 119.2(2) . . ?
C100 Fe9 C97 69.9(3) . . ?
C100 Fe9 C99 41.2(3) . . ?
C100 Fe9 C101 40.9(3) . . ?
C100 Fe9 C102 158.3(3) . . ?
C100 Fe9 C103 159.2(3) . . ?
C100 Fe9 C104 122.6(3) . . ?
C100 Fe9 C105 106.9(3) . . ?
C101 Fe9 Yb3 80.0(2) . . ?
C101 Fe9 C97 40.7(3) . . ?
C101 Fe9 C102 121.2(3) . . ?
C101 Fe9 C103 159.1(3) . . ?
C101 Fe9 C104 158.2(3) . . ?
C101 Fe9 C105 121.6(3) . . ?
C102 Fe9 Yb3 51.8(2) . . ?
C103 Fe9 Yb3 79.2(2) . . ?
C103 Fe9 C97 123.2(3) . . ?
C103 Fe9 C102 41.0(3) . . ?
C104 Fe9 Yb3 118.2(2) . . ?
C104 Fe9 C97 160.5(3) . . ?
C104 Fe9 C102 69.8(3) . . ?
C104 Fe9 C103 40.4(3) . . ?
C105 Fe9 Yb3 118.3(2) . . ?
C105 Fe9 C97 156.1(3) . . ?
C105 Fe9 C102 70.1(3) . . ?
C105 Fe9 C103 68.0(3) . . ?
C105 Fe9 C104 40.7(3) . . ?
C106 Fe9 Yb3 79.0(2) . . ?
C106 Fe9 C97 119.7(3) . . ?
C106 Fe9 C99 159.9(3) . . ?
C106 Fe9 C100 122.5(3) . . ?
C106 Fe9 C101 106.4(3) . . ?
C106 Fe9 C102 41.5(3) . . ?
C106 Fe9 C103 67.7(3) . . ?
C106 Fe9 C104 68.4(3) . . ?
C106 Fe9 C105 40.8(3) . . ?
C107 O5 Li3 116.4(7) . . ?
C110 O5 C107 106.2(8) . . ?
C110 O5 Li3 120.7(8) . . ?
C111 O6 C114 106.2(8) . . ?
C111 O6 Li4 116.2(7) . . ?
C114 O6 Li4 120.9(8) . . ?
Fe7 C77 Yb3 89.8(3) . . ?
Fe7 C77 Li3 155.2(5) . . ?
C78 C77 Yb3 117.4(6) . . ?
C78 C77 Fe7 67.3(5) . . ?
C78 C77 C81 101.9(7) . . ?
C78 C77 Li3 132.8(7) . . ?
C81 C77 Yb3 122.3(6) . . ?
C81 C77 Fe7 67.4(4) . . ?
C81 C77 Li3 113.3(7) . . ?
Li3 C77 Yb3 68.5(4) . . ?
Fe7 C78 H78 126.3 . . ?
C77 C78 Fe7 71.6(5) . . ?
C77 C78 H78 124.1 . . ?
C79 C78 Fe7 69.7(5) . . ?
C79 C78 C77 111.9(8) . . ?
C79 C78 H78 124.1 . . ?
Fe7 C79 H79 125.9 . . ?
C78 C79 Fe7 69.2(5) . . ?
C78 C79 H79 126.4 . . ?
C80 C79 Fe7 70.0(5) . . ?
C80 C79 C78 107.3(8) . . ?
C80 C79 H79 126.4 . . ?
Fe7 C80 H80 126.3 . . ?
C79 C80 Fe7 69.5(5) . . ?
C79 C80 H80 126.4 . . ?
C79 C80 C81 107.2(8) . . ?
C81 C80 Fe7 69.3(4) . . ?
C81 C80 H80 126.4 . . ?
Fe7 C81 H81 126.5 . . ?
C77 C81 Fe7 71.2(4) . . ?
C77 C81 H81 124.1 . . ?
C80 C81 Fe7 69.8(5) . . ?
C80 C81 C77 111.7(8) . . ?
C80 C81 H81 124.1 . . ?
Fe7 C82 Yb3 90.1(3) . . ?
Fe7 C82 Li4 155.4(5) . . ?
C83 C82 Yb3 118.5(5) . . ?
C83 C82 Fe7 68.1(4) . . ?
C83 C82 Li4 108.3(6) . . ?
C86 C82 Yb3 121.8(6) . . ?
C86 C82 Fe7 68.3(5) . . ?
C86 C82 C83 102.7(7) . . ?
C86 C82 Li4 134.2(7) . . ?
Li4 C82 Yb3 69.9(4) . . ?
Fe7 C83 H83 126.2 . . ?
C82 C83 Fe7 70.7(4) . . ?
C82 C83 H83 124.5 . . ?
C84 C83 Fe7 70.2(5) . . ?
C84 C83 C82 110.9(8) . . ?
C84 C83 H83 124.5 . . ?
Fe7 C84 H84 125.9 . . ?
C83 C84 Fe7 69.2(5) . . ?
C83 C84 H84 126.2 . . ?
C85 C84 Fe7 70.3(5) . . ?
C85 C84 C83 107.7(8) . . ?
C85 C84 H84 126.2 . . ?
Fe7 C85 H85 126.4 . . ?
C84 C85 Fe7 69.6(5) . . ?
C84 C85 H85 126.5 . . ?
C84 C85 C86 107.0(7) . . ?
C86 C85 Fe7 69.0(5) . . ?
C86 C85 H85 126.5 . . ?
Fe7 C86 H86 126.2 . . ?
C82 C86 Fe7 70.8(5) . . ?
C82 C86 H86 124.2 . . ?
C85 C86 Fe7 70.5(5) . . ?
C85 C86 C82 111.7(8) . . ?
C85 C86 H86 124.2 . . ?
Fe8 C87 Yb3 88.4(3) . . ?
Fe8 C87 Li3 156.1(5) . . ?
C88 C87 Yb3 116.8(5) . . ?
C88 C87 Fe8 68.0(4) . . ?
C88 C87 Li3 129.5(7) . . ?
C91 C87 Yb3 121.7(5) . . ?
C91 C87 Fe8 67.9(4) . . ?
C91 C87 C88 102.7(7) . . ?
C91 C87 Li3 115.7(6) . . ?
Li3 C87 Yb3 69.5(4) . . ?
Fe8 C88 H88 127.3 . . ?
C87 C88 Fe8 70.3(4) . . ?
C87 C88 H88 124.9 . . ?
C89 C88 Fe8 69.2(5) . . ?
C89 C88 C87 110.2(8) . . ?
C89 C88 H88 124.9 . . ?
Fe8 C89 H89 125.6 . . ?
C88 C89 Fe8 70.2(5) . . ?
C88 C89 H89 125.8 . . ?
C90 C89 Fe8 69.9(5) . . ?
C90 C89 C88 108.3(7) . . ?
C90 C89 H89 125.8 . . ?
Fe8 C90 H90 126.0 . . ?
C89 C90 Fe8 69.7(5) . . ?
C89 C90 H90 126.3 . . ?
C89 C90 C91 107.3(8) . . ?
C91 C90 Fe8 69.5(4) . . ?
C91 C90 H90 126.3 . . ?
Fe8 C91 H91 126.7 . . ?
C87 C91 Fe8 71.1(4) . . ?
C87 C91 H91 124.3 . . ?
C90 C91 Fe8 69.6(4) . . ?
C90 C91 C87 111.5(7) . . ?
C90 C91 H91 124.3 . . ?
Fe8 C92 Yb3 87.6(3) . . ?
Fe8 C92 Li4 153.2(6) . . ?
C93 C92 Yb3 118.6(5) . . ?
C93 C92 Fe8 68.0(4) . . ?
C93 C92 C96 103.4(7) . . ?
C93 C92 Li4 109.9(6) . . ?
C96 C92 Yb3 118.4(5) . . ?
C96 C92 Fe8 67.8(4) . . ?
C96 C92 Li4 135.3(7) . . ?
Li4 C92 Yb3 69.7(4) . . ?
Fe8 C93 H93 126.5 . . ?
C92 C93 Fe8 71.1(4) . . ?
C92 C93 H93 124.1 . . ?
C94 C93 Fe8 70.0(4) . . ?
C94 C93 C92 111.9(8) . . ?
C94 C93 H93 124.1 . . ?
Fe8 C94 H94 126.2 . . ?
C93 C94 Fe8 69.3(4) . . ?
C93 C94 H94 126.7 . . ?
C93 C94 C95 106.5(7) . . ?
C95 C94 Fe8 69.3(5) . . ?
C95 C94 H94 126.7 . . ?
Fe8 C95 H95 126.2 . . ?
C94 C95 Fe8 70.0(5) . . ?
C94 C95 H95 125.9 . . ?
C94 C95 C96 108.1(7) . . ?
C96 C95 Fe8 69.4(4) . . ?
C96 C95 H95 125.9 . . ?
Fe8 C96 H96 126.2 . . ?
C92 C96 Fe8 70.8(4) . . ?
C92 C96 H96 124.9 . . ?
C95 C96 Fe8 69.6(5) . . ?
C95 C96 C92 110.1(8) . . ?
C95 C96 H96 124.9 . . ?
Fe9 C97 Yb3 87.1(3) . . ?
Fe9 C97 Li3 153.2(5) . . ?
C98 C97 Yb3 115.6(5) . . ?
C98 C97 Fe9 67.5(4) . . ?
C98 C97 Li3 132.2(7) . . ?
C101 C97 Yb3 120.4(5) . . ?
C101 C97 Fe9 68.2(4) . . ?
C101 C97 C98 103.8(7) . . ?
C101 C97 Li3 114.3(6) . . ?
Li3 C97 Yb3 68.4(4) . . ?
Fe9 C98 H98 125.9 . . ?
C97 C98 Fe9 71.6(4) . . ?
C97 C98 H98 124.2 . . ?
C99 C98 Fe9 69.9(4) . . ?
C99 C98 C97 111.5(7) . . ?
C99 C98 H98 124.2 . . ?
Fe9 C99 H99 126.5 . . ?
C98 C99 Fe9 69.0(4) . . ?
C98 C99 H99 126.9 . . ?
C98 C99 C100 106.3(7) . . ?
C100 C99 Fe9 69.2(4) . . ?
C100 C99 H99 126.9 . . ?
Fe9 C100 H100 125.7 . . ?
C99 C100 Fe9 69.6(4) . . ?
C99 C100 H100 126.3 . . ?
C101 C100 Fe9 70.0(4) . . ?
C101 C100 C99 107.5(7) . . ?
C101 C100 H100 126.3 . . ?
Fe9 C101 H101 126.9 . . ?
C97 C101 Fe9 71.1(4) . . ?
C97 C101 H101 124.5 . . ?
C100 C101 Fe9 69.1(4) . . ?
C100 C101 C97 110.9(7) . . ?
C100 C101 H101 124.5 . . ?
Fe9 C102 Yb3 87.2(3) . . ?
Fe9 C102 Li4 152.9(5) . . ?
C103 C102 Yb3 119.0(5) . . ?
C103 C102 Fe9 68.0(4) . . ?
C103 C102 C106 102.6(6) . . ?
C103 C102 Li4 110.7(6) . . ?
C106 C102 Yb3 117.7(5) . . ?
C106 C102 Fe9 66.9(4) . . ?
C106 C102 Li4 136.0(7) . . ?
Li4 C102 Yb3 69.5(4) . . ?
Fe9 C103 H103 124.2 . . ?
C102 C103 Fe9 71.0(4) . . ?
C102 C103 H103 124.2 . . ?
C104 C103 Fe9 69.7(4) . . ?
C104 C103 C102 111.4(7) . . ?
C104 C103 H103 124.2 . . ?
Fe9 C104 H104 126.3 . . ?
C103 C104 Fe9 69.9(4) . . ?
C103 C104 H104 126.3 . . ?
C103 C104 C105 107.5(7) . . ?
C105 C104 Fe9 69.5(4) . . ?
C105 C104 H104 126.3 . . ?
Fe9 C105 H10A 72.3 . . ?
Fe9 C105 H10B 179.1 . . ?
C104 C105 Fe9 69.8(4) . . ?
C104 C105 H10A 110.2 . . ?
C104 C105 H10B 110.2 . . ?
H10A C105 H10B 108.5 . . ?
C106 C105 Fe9 68.9(4) . . ?
C106 C105 C104 107.3(7) . . ?
C106 C105 H10A 110.2 . . ?
C106 C105 H10B 110.2 . . ?
C102 C106 Fe9 71.7(4) . . ?
C105 C106 Fe9 70.3(5) . . ?
C105 C106 C102 111.1(7) . . ?
O5 C107 H10C 110.7 . . ?
O5 C107 H10D 110.7 . . ?
O5 C107 C108 105.5(9) . . ?
H10C C107 H10D 108.8 . . ?
C108 C107 H10C 110.7 . . ?
C108 C107 H10D 110.7 . . ?
C107 C108 H10E 110.6 . . ?
C107 C108 H10F 110.6 . . ?
H10E C108 H10F 108.8 . . ?
C109 C108 C107 105.6(10) . . ?
C109 C108 H10E 110.6 . . ?
C109 C108 H10F 110.6 . . ?
C108 C109 H10G 110.6 . . ?
C108 C109 H10H 110.6 . . ?
C108 C109 C110 105.9(11) . . ?
H10G C109 H10H 108.7 . . ?
C110 C109 H10G 110.6 . . ?
C110 C109 H10H 110.6 . . ?
O5 C110 C109 105.3(9) . . ?
O5 C110 H11A 110.7 . . ?
O5 C110 H11B 110.7 . . ?
C109 C110 H11A 110.7 . . ?
C109 C110 H11B 110.7 . . ?
H11A C110 H11B 108.8 . . ?
O6 C111 H11C 110.0 . . ?
O6 C111 H11D 110.0 . . ?
O6 C111 C112 108.4(9) . . ?
H11C C111 H11D 108.4 . . ?
C112 C111 H11C 110.0 . . ?
C112 C111 H11D 110.0 . . ?
C111 C112 H11E 111.3 . . ?
C111 C112 H11F 111.3 . . ?
C111 C112 C113 102.2(10) . . ?
H11E C112 H11F 109.2 . . ?
C113 C112 H11E 111.3 . . ?
C113 C112 H11F 111.3 . . ?
C112 C113 H11G 110.8 . . ?
C112 C113 H11H 110.8 . . ?
H11G C113 H11H 108.9 . . ?
C114 C113 C112 104.6(10) . . ?
C114 C113 H11G 110.8 . . ?
C114 C113 H11H 110.8 . . ?
O6 C114 C113 104.4(9) . . ?
O6 C114 H11I 110.9 . . ?
O6 C114 H11J 110.9 . . ?
C113 C114 H11I 110.9 . . ?
C113 C114 H11J 110.9 . . ?
H11I C114 H11J 108.9 . . ?
O5 Li3 Yb3 167.7(8) . . ?
O5 Li3 C77 116.7(7) . . ?
O5 Li3 C87 110.1(7) . . ?
O5 Li3 C97 130.6(8) . . ?
C77 Li3 Yb3 60.4(4) . . ?
C87 Li3 Yb3 60.4(4) . . ?
C87 Li3 C77 98.7(6) . . ?
C87 Li3 C97 97.4(6) . . ?
C97 Li3 Yb3 60.9(4) . . ?
C97 Li3 C77 97.6(6) . . ?
O6 Li4 Yb3 167.7(8) . . ?
O6 Li4 C82 111.5(7) . . ?
O6 Li4 C92 114.2(7) . . ?
O6 Li4 C102 131.9(8) . . ?
C82 Li4 Yb3 60.4(4) . . ?
C82 Li4 C102 97.7(6) . . ?
C92 Li4 Yb3 60.7(4) . . ?
C92 Li4 C82 97.7(6) . . ?
C92 Li4 C102 98.0(6) . . ?
C102 Li4 Yb3 60.3(4) . . ?
C1C O1C Li1C 125.2(8) . . ?
C4C O1C C1C 109.9(8) . . ?
C4C O1C Li1C 124.9(8) . . ?
C5C O2C C8C 109.7(8) . . ?
C5C O2C Li1C 126.2(8) . . ?
C8C O2C Li1C 120.7(8) . . ?
C9C O3C Li1C 131.0(7) . . ?
C12C O3C C9C 109.4(6) . . ?
C12C O3C Li1C 118.6(7) . . ?
C13C O4C C16C 108.0(9) . . ?
C13C O4C Li1C 123.1(9) . . ?
C16C O4C Li1C 128.7(8) . . ?
O1C C1C H1CA 110.4 . . ?
O1C C1C H1CB 110.4 . . ?
O1C C1C C2C 106.8(8) . . ?
H1CA C1C H1CB 108.6 . . ?
C2C C1C H1CA 110.4 . . ?
C2C C1C H1CB 110.4 . . ?
C1C C2C H2CA 111.0 . . ?
C1C C2C H2CB 111.0 . . ?
C1C C2C C3C 103.7(8) . . ?
H2CA C2C H2CB 109.0 . . ?
C3C C2C H2CA 111.0 . . ?
C3C C2C H2CB 111.0 . . ?
C2C C3C H3CA 110.9 . . ?
C2C C3C H3CB 110.9 . . ?
H3CA C3C H3CB 108.9 . . ?
C4C C3C C2C 104.3(9) . . ?
C4C C3C H3CA 110.9 . . ?
C4C C3C H3CB 110.9 . . ?
O1C C4C C3C 108.7(9) . . ?
O1C C4C H4CA 109.9 . . ?
O1C C4C H4CB 109.9 . . ?
C3C C4C H4CA 109.9 . . ?
C3C C4C H4CB 109.9 . . ?
H4CA C4C H4CB 108.3 . . ?
O2C C5C H5CA 110.7 . . ?
O2C C5C H5CB 110.7 . . ?
O2C C5C C6C 105.4(10) . . ?
H5CA C5C H5CB 108.8 . . ?
C6C C5C H5CA 110.7 . . ?
C6C C5C H5CB 110.7 . . ?
C5C C6C H6CA 110.0 . . ?
C5C C6C H6CB 110.0 . . ?
H6CA C6C H6CB 108.3 . . ?
C7C C6C C5C 108.6(10) . . ?
C7C C6C H6CA 110.0 . . ?
C7C C6C H6CB 110.0 . . ?
C6C C7C H7CA 110.2 . . ?
C6C C7C H7CB 110.2 . . ?
C6C C7C C8C 107.7(11) . . ?
H7CA C7C H7CB 108.5 . . ?
C8C C7C H7CA 110.2 . . ?
C8C C7C H7CB 110.2 . . ?
O2C C8C C7C 106.5(9) . . ?
O2C C8C H8CA 110.4 . . ?
O2C C8C H8CB 110.4 . . ?
C7C C8C H8CA 110.4 . . ?
C7C C8C H8CB 110.4 . . ?
H8CA C8C H8CB 108.6 . . ?
O3C C9C H9CA 110.8 . . ?
O3C C9C H9CB 110.8 . . ?
O3C C9C C10C 104.8(7) . . ?
H9CA C9C H9CB 108.9 . . ?
C10C C9C H9CA 110.8 . . ?
C10C C9C H9CB 110.8 . . ?
C9C C10C H10I 111.5 . . ?
C9C C10C H10J 111.5 . . ?
C9C C10C C11C 101.3(7) . . ?
H10I C10C H10J 109.3 . . ?
C11C C10C H10I 111.5 . . ?
C11C C10C H10J 111.5 . . ?
C10C C11C H11K 111.2 . . ?
C10C C11C H11L 111.2 . . ?
H11K C11C H11L 109.1 . . ?
C12C C11C C10C 102.7(7) . . ?
C12C C11C H11K 111.2 . . ?
C12C C11C H11L 111.2 . . ?
O3C C12C C11C 106.3(7) . . ?
O3C C12C H12A 110.5 . . ?
O3C C12C H12B 110.5 . . ?
C11C C12C H12A 110.5 . . ?
C11C C12C H12B 110.5 . . ?
H12A C12C H12B 108.7 . . ?
O4C C13C H13A 110.1 . . ?
O4C C13C H13B 110.1 . . ?
O4C C13C C14C 108.0(10) . . ?
H13A C13C H13B 108.4 . . ?
C14C C13C H13A 110.1 . . ?
C14C C13C H13B 110.1 . . ?
C13C C14C H14A 111.4 . . ?
C13C C14C H14B 111.4 . . ?
H14A C14C H14B 109.3 . . ?
C15C C14C C13C 101.7(12) . . ?
C15C C14C H14A 111.4 . . ?
C15C C14C H14B 111.4 . . ?
C14C C15C H15A 111.0 . . ?
C14C C15C H15B 111.0 . . ?
C14C C15C C16C 103.8(11) . . ?
H15A C15C H15B 109.0 . . ?
C16C C15C H15A 111.0 . . ?
C16C C15C H15B 111.0 . . ?
O4C C16C C15C 107.5(9) . . ?
O4C C16C H16A 110.2 . . ?
O4C C16C H16B 110.2 . . ?
C15C C16C H16A 110.2 . . ?
C15C C16C H16B 110.2 . . ?
H16A C16C H16B 108.5 . . ?
O1C Li1C O2C 103.8(8) . . ?
O1C Li1C O4C 109.6(8) . . ?
O3C Li1C O1C 118.8(9) . . ?
O3C Li1C O2C 104.4(8) . . ?
O3C Li1C O4C 106.1(8) . . ?
O4C Li1C O2C 114.3(8) . . ?
C2S O1S C5S 108.2(8) . . ?
O1S C2S H2SA 110.3 . . ?
O1S C2S H2SB 110.3 . . ?
O1S C2S C3S 107.0(9) . . ?
H2SA C2S H2SB 108.6 . . ?
C3S C2S H2SA 110.3 . . ?
C3S C2S H2SB 110.3 . . ?
C2S C3S H3SA 111.3 . . ?
C2S C3S H3SB 111.3 . . ?
C2S C3S C4S 102.4(8) . . ?
H3SA C3S H3SB 109.2 . . ?
C4S C3S H3SA 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
C3S C4S H4SA 111.3 . . ?
C3S C4S H4SB 111.3 . . ?
H4SA C4S H4SB 109.2 . . ?
C5S C4S C3S 102.6(9) . . ?
C5S C4S H4SA 111.3 . . ?
C5S C4S H4SB 111.3 . . ?
O1S C5S C4S 102.7(8) . . ?
O1S C5S H5SA 111.2 . . ?
O1S C5S H5SB 111.2 . . ?
C4S C5S H5SA 111.2 . . ?
C4S C5S H5SB 111.2 . . ?
H5SA C5S H5SB 109.1 . . ?
C17C O5C Li2C 122.6(7) . . ?
C20C O5C C17C 108.2(7) . . ?
C20C O5C Li2C 129.0(8) . . ?
C21C O6C Li2C 118.3(8) . . ?
C24C O6C C21C 109.0(8) . . ?
C24C O6C Li2C 130.6(8) . . ?
C25C O7C Li2C 123.8(7) . . ?
C28C O7C C25C 106.8(6) . . ?
C28C O7C Li2C 128.9(7) . . ?
C29C O8C Li2C 121.8(8) . . ?
C32C O8C C29C 109.8(11) . . ?
C32C O8C Li2C 124.4(9) . . ?
O5C C17C H17A 110.4 . . ?
O5C C17C H17B 110.4 . . ?
O5C C17C C18C 106.4(7) . . ?
H17A C17C H17B 108.6 . . ?
C18C C17C H17A 110.4 . . ?
C18C C17C H17B 110.4 . . ?
C17C C18C H18A 111.2 . . ?
C17C C18C H18B 111.2 . . ?
C17C C18C C19C 102.7(8) . . ?
H18A C18C H18B 109.1 . . ?
C19C C18C H18A 111.2 . . ?
C19C C18C H18B 111.2 . . ?
C18C C19C H19A 110.9 . . ?
C18C C19C H19B 110.9 . . ?
H19A C19C H19B 109.0 . . ?
C20C C19C C18C 104.1(10) . . ?
C20C C19C H19A 110.9 . . ?
C20C C19C H19B 110.9 . . ?
O5C C20C H20A 110.4 . . ?
O5C C20C H20B 110.4 . . ?
C19C C20C O5C 106.5(10) . . ?
C19C C20C H20A 110.4 . . ?
C19C C20C H20B 110.4 . . ?
H20A C20C H20B 108.6 . . ?
O6C C21C H21A 110.7 . . ?
O6C C21C H21B 110.7 . . ?
O6C C21C C22C 105.2(9) . . ?
H21A C21C H21B 108.8 . . ?
C22C C21C H21A 110.7 . . ?
C22C C21C H21B 110.7 . . ?
C21C C22C H22A 111.4 . . ?
C21C C22C H22B 111.4 . . ?
C21C C22C C23C 102.0(9) . . ?
H22A C22C H22B 109.2 . . ?
C23C C22C H22A 111.4 . . ?
C23C C22C H22B 111.4 . . ?
C22C C23C H23A 111.5 . . ?
C22C C23C H23B 111.5 . . ?
H23A C23C H23B 109.3 . . ?
C24C C23C C22C 101.2(8) . . ?
C24C C23C H23A 111.5 . . ?
C24C C23C H23B 111.5 . . ?
O6C C24C C23C 106.4(8) . . ?
O6C C24C H24A 110.4 . . ?
O6C C24C H24B 110.4 . . ?
C23C C24C H24A 110.4 . . ?
C23C C24C H24B 110.4 . . ?
H24A C24C H24B 108.6 . . ?
O7C C25C H25A 110.4 . . ?
O7C C25C H25B 110.4 . . ?
O7C C25C C26C 106.7(7) . . ?
H25A C25C H25B 108.6 . . ?
C26C C25C H25A 110.4 . . ?
C26C C25C H25B 110.4 . . ?
C25C C26C H26A 111.2 . . ?
C25C C26C H26B 111.2 . . ?
H26A C26C H26B 109.1 . . ?
C27C C26C C25C 103.0(7) . . ?
C27C C26C H26A 111.2 . . ?
C27C C26C H26B 111.2 . . ?
C26C C27C H27A 111.7 . . ?
C26C C27C H27B 111.7 . . ?
H27A C27C H27B 109.4 . . ?
C28C C27C C26C 100.5(7) . . ?
C28C C27C H27A 111.7 . . ?
C28C C27C H27B 111.7 . . ?
O7C C28C C27C 104.8(7) . . ?
O7C C28C H28A 110.8 . . ?
O7C C28C H28B 110.8 . . ?
C27C C28C H28A 110.8 . . ?
C27C C28C H28B 110.8 . . ?
H28A C28C H28B 108.9 . . ?
O8C C29C H29A 110.5 . . ?
O8C C29C H29B 110.5 . . ?
O8C C29C C30C 106.0(12) . . ?
H29A C29C H29B 108.7 . . ?
C30C C29C H29A 110.5 . . ?
C30C C29C H29B 110.5 . . ?
C29C C30C H30A 111.1 . . ?
C29C C30C H30B 111.1 . . ?
H30A C30C H30B 109.0 . . ?
C31C C30C C29C 103.4(13) . . ?
C31C C30C H30A 111.1 . . ?
C31C C30C H30B 111.1 . . ?
C30C C31C H31C 110.1 . . ?
C30C C31C H31D 110.1 . . ?
C30C C31C C32C 108.2(13) . . ?
H31C C31C H31D 108.4 . . ?
C32C C31C H31C 110.1 . . ?
C32C C31C H31D 110.1 . . ?
O8C C32C C31C 105.6(14) . . ?
O8C C32C H32C 110.6 . . ?
O8C C32C H32D 110.6 . . ?
C31C C32C H32C 110.6 . . ?
C31C C32C H32D 110.6 . . ?
H32C C32C H32D 108.7 . . ?
O5C Li2C O8C 107.8(8) . . ?
O6C Li2C O5C 110.2(8) . . ?
O6C Li2C O8C 113.2(8) . . ?
O7C Li2C O5C 111.7(8) . . ?
O7C Li2C O6C 106.9(8) . . ?
O7C Li2C O8C 107.1(8) . . ?
C7S O6S C10S 100.5(16) . . ?
O6S C7S H7SA 108.7 . . ?
O6S C7S H7SB 108.7 . . ?
O6S C7S C8S 114.1(19) . . ?
H7SA C7S H7SB 107.6 . . ?
C8S C7S H7SA 108.7 . . ?
C8S C7S H7SB 108.7 . . ?
C7S C8S H8SA 110.0 . . ?
C7S C8S H8SB 110.0 . . ?
C7S C8S C9S 108.3(18) . . ?
H8SA C8S H8SB 108.4 . . ?
C9S C8S H8SA 110.0 . . ?
C9S C8S H8SB 110.0 . . ?
C8S C9S H9SA 111.4 . . ?
C8S C9S H9SB 111.4 . . ?
C8S C9S C10S 101.8(16) . . ?
H9SA C9S H9SB 109.3 . . ?
C10S C9S H9SA 111.4 . . ?
C10S C9S H9SB 111.4 . . ?
O6S C10S H10K 110.5 . . ?
O6S C10S H10L 110.5 . . ?
C9S C10S O6S 106.0(18) . . ?
C9S C10S H10K 110.5 . . ?
C9S C10S H10L 110.5 . . ?
H10K C10S H10L 108.7 . . ?
C33C O9C C36C 108.6(7) . . ?
C33C O9C Li3C 124.4(7) . . ?
C36C O9C Li3C 126.6(8) . . ?
C37C O10C Li3C 111.6(8) . . ?
C40C O10C C37C 109.6(9) . . ?
C40C O10C Li3C 137.4(8) . . ?
C41C O11C Li3C 129.3(8) . . ?
C44C O11C C41C 108.1(8) . . ?
C44C O11C Li3C 120.5(9) . . ?
C45C O12C C48C 108.1(7) . . ?
C45C O12C Li3C 127.5(8) . . ?
C48C O12C Li3C 119.4(7) . . ?
O9C C33C H33C 110.6 . . ?
O9C C33C H33D 110.6 . . ?
O9C C33C C34C 105.7(7) . . ?
H33C C33C H33D 108.7 . . ?
C34C C33C H33C 110.6 . . ?
C34C C33C H33D 110.6 . . ?
C33C C34C H34C 111.2 . . ?
C33C C34C H34D 111.2 . . ?
C33C C34C C35C 102.7(7) . . ?
H34C C34C H34D 109.1 . . ?
C35C C34C H34C 111.2 . . ?
C35C C34C H34D 111.2 . . ?
C34C C35C H35C 111.7 . . ?
C34C C35C H35D 111.7 . . ?
H35C C35C H35D 109.4 . . ?
C36C C35C C34C 100.5(8) . . ?
C36C C35C H35C 111.7 . . ?
C36C C35C H35D 111.7 . . ?
O9C C36C C35C 105.6(8) . . ?
O9C C36C H36C 110.6 . . ?
O9C C36C H36D 110.6 . . ?
C35C C36C H36C 110.6 . . ?
C35C C36C H36D 110.6 . . ?
H36C C36C H36D 108.8 . . ?
O10C C37C H37C 110.6 . . ?
O10C C37C H37D 110.6 . . ?
O10C C37C C38C 105.5(10) . . ?
H37C C37C H37D 108.8 . . ?
C38C C37C H37C 110.6 . . ?
C38C C37C H37D 110.6 . . ?
C37C C38C H38C 110.8 . . ?
C37C C38C H38D 110.8 . . ?
H38C C38C H38D 108.9 . . ?
C39C C38C C37C 104.6(11) . . ?
C39C C38C H38C 110.8 . . ?
C39C C38C H38D 110.8 . . ?
C38C C39C H39A 111.3 . . ?
C38C C39C H39B 111.3 . . ?
H39A C39C H39B 109.2 . . ?
C40C C39C C38C 102.5(9) . . ?
C40C C39C H39A 111.3 . . ?
C40C C39C H39B 111.3 . . ?
O10C C40C C39C 106.8(9) . . ?
O10C C40C H40A 110.4 . . ?
O10C C40C H40B 110.4 . . ?
C39C C40C H40A 110.4 . . ?
C39C C40C H40B 110.4 . . ?
H40A C40C H40B 108.6 . . ?
O11C C41C H41A 110.7 . . ?
O11C C41C H41B 110.7 . . ?
O11C C41C C42C 105.0(7) . . ?
H41A C41C H41B 108.8 . . ?
C42C C41C H41A 110.7 . . ?
C42C C41C H41B 110.7 . . ?
C41C C42C H42A 111.1 . . ?
C41C C42C H42B 111.1 . . ?
H42A C42C H42B 109.1 . . ?
C43C C42C C41C 103.2(9) . . ?
C43C C42C H42A 111.1 . . ?
C43C C42C H42B 111.1 . . ?
C42C C43C H43A 111.3 . . ?
C42C C43C H43B 111.3 . . ?
C42C C43C C44C 102.4(10) . . ?
H43A C43C H43B 109.2 . . ?
C44C C43C H43A 111.3 . . ?
C44C C43C H43B 111.3 . . ?
O11C C44C C43C 108.0(10) . . ?
O11C C44C H44A 110.1 . . ?
O11C C44C H44B 110.1 . . ?
C43C C44C H44A 110.1 . . ?
C43C C44C H44B 110.1 . . ?
H44A C44C H44B 108.4 . . ?
O12C C45C H45A 110.5 . . ?
O12C C45C H45B 110.5 . . ?
O12C C45C C46C 106.0(8) . . ?
H45A C45C H45B 108.7 . . ?
C46C C45C H45A 110.5 . . ?
C46C C45C H45B 110.5 . . ?
C45C C46C H46A 111.1 . . ?
C45C C46C H46B 111.1 . . ?
C45C C46C C47C 103.1(8) . . ?
H46A C46C H46B 109.1 . . ?
C47C C46C H46A 111.1 . . ?
C47C C46C H46B 111.1 . . ?
C46C C47C H47A 111.4 . . ?
C46C C47C H47B 111.4 . . ?
C46C C47C C48C 102.1(8) . . ?
H47A C47C H47B 109.2 . . ?
C48C C47C H47A 111.4 . . ?
C48C C47C H47B 111.4 . . ?
O12C C48C C47C 107.4(7) . . ?
O12C C48C H48A 110.2 . . ?
O12C C48C H48B 110.2 . . ?
C47C C48C H48A 110.2 . . ?
C47C C48C H48B 110.2 . . ?
H48A C48C H48B 108.5 . . ?
O9C Li3C O10C 101.2(8) . . ?
O9C Li3C O11C 117.8(9) . . ?
O9C Li3C O12C 108.5(9) . . ?
O11C Li3C O10C 103.3(9) . . ?
O11C Li3C O12C 110.6(9) . . ?
O12C Li3C O10C 115.3(9) . . ?
C15S O11S C12S 112.4(15) . . ?
O11S C12S H12C 111.2 . . ?
O11S C12S H12D 111.2 . . ?
O11S C12S C13S 102.9(14) . . ?
H12C C12S H12D 109.1 . . ?
C13S C12S H12C 111.2 . . ?
C13S C12S H12D 111.2 . . ?
C12S C13S H13C 111.9 . . ?
C12S C13S H13D 111.9 . . ?
H13C C13S H13D 109.6 . . ?
C14S C13S C12S 99.6(15) . . ?
C14S C13S H13C 111.9 . . ?
C14S C13S H13D 111.9 . . ?
C13S C14S H14C 107.6 . . ?
C13S C14S H14D 107.6 . . ?
H14C C14S H14D 107.0 . . ?
C15S C14S C13S 119.0(18) . . ?
C15S C14S H14C 107.6 . . ?
C15S C14S H14D 107.6 . . ?
O11S C15S H15C 110.6 . . ?
O11S C15S H15D 110.6 . . ?
C14S C15S O11S 105.5(17) . . ?
C14S C15S H15C 110.6 . . ?
C14S C15S H15D 110.6 . . ?
H15C C15S H15D 108.8 . . ?

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 72.1(4) . . . . ?
Yb1 C1 C2 C3 130.3(6) . . . . ?
Yb1 C1 C5 Fe1 -74.7(4) . . . . ?
Yb1 C1 C5 C4 -132.9(5) . . . . ?
Yb1 C6 C7 Fe1 -74.3(4) . . . . ?
Yb1 C6 C7 C8 -132.0(5) . . . . ?
Yb1 C6 C10 Fe1 74.1(4) . . . . ?
Yb1 C6 C10 C9 132.4(5) . . . . ?
Yb1 C11 C12 Fe2 73.6(5) . . . . ?
Yb1 C11 C12 C13 131.8(6) . . . . ?
Yb1 C11 C15 Fe2 -76.2(4) . . . . ?
Yb1 C11 C15 C14 -133.8(6) . . . . ?
Yb1 C16 C17 Fe2 -74.7(4) . . . . ?
Yb1 C16 C17 C18 -133.3(6) . . . . ?
Yb1 C16 C20 Fe2 74.5(4) . . . . ?
Yb1 C16 C20 C19 132.4(5) . . . . ?
Yb1 C21 C22 Fe3 69.6(6) . . . . ?
Yb1 C21 C22 C23 128.6(7) . . . . ?
Yb1 C21 C25 Fe3 -79.1(4) . . . . ?
Yb1 C21 C25 C24 -137.1(6) . . . . ?
Yb1 C26 C27 Fe3 -77.4(4) . . . . ?
Yb1 C26 C27 C28 -134.8(7) . . . . ?
Yb1 C26 C30 Fe3 71.3(5) . . . . ?
Yb1 C26 C30 C29 130.0(7) . . . . ?
Fe1 C1 C2 C3 58.2(5) . . . . ?
Fe1 C1 C5 C4 -58.3(5) . . . . ?
Fe1 C2 C3 C4 59.4(5) . . . . ?
Fe1 C3 C4 C5 59.5(5) . . . . ?
Fe1 C4 C5 C1 59.4(5) . . . . ?
Fe1 C6 C7 C8 -57.7(5) . . . . ?
Fe1 C6 C10 C9 58.4(5) . . . . ?
Fe1 C7 C8 C9 -60.0(5) . . . . ?
Fe1 C8 C9 C10 -59.4(5) . . . . ?
Fe1 C9 C10 C6 -58.9(5) . . . . ?
Fe2 C11 C12 C13 58.2(6) . . . . ?
Fe2 C11 C15 C14 -57.7(5) . . . . ?
Fe2 C12 C13 C14 59.9(5) . . . . ?
Fe2 C13 C14 C15 59.9(5) . . . . ?
Fe2 C14 C15 C11 58.2(5) . . . . ?
Fe2 C16 C17 C18 -58.6(5) . . . . ?
Fe2 C16 C20 C19 57.9(5) . . . . ?
Fe2 C17 C18 C19 -59.5(5) . . . . ?
Fe2 C18 C19 C20 -59.7(5) . . . . ?
Fe2 C19 C20 C16 -58.7(5) . . . . ?
Fe3 C21 C22 C23 59.1(6) . . . . ?
Fe3 C21 C25 C24 -58.0(6) . . . . ?
Fe3 C22 C23 C24 59.6(6) . . . . ?
Fe3 C23 C24 C25 59.7(6) . . . . ?
Fe3 C24 C25 C21 58.7(6) . . . . ?
Fe3 C26 C27 C28 -57.4(7) . . . . ?
Fe3 C26 C30 C29 58.8(6) . . . . ?
Fe3 C27 C28 C29 -59.7(6) . . . . ?
Fe3 C28 C29 C30 -58.9(6) . . . . ?
Fe3 C29 C30 C26 -60.2(6) . . . . ?
O1 C31 C32 C33 -16.8(15) . . . . ?
O2 C35 C36 C37 17.6(12) . . . . ?
C1 C2 C3 Fe1 -59.1(5) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C2 C1 C5 Fe1 58.9(5) . . . . ?
C2 C1 C5 C4 0.7(8) . . . . ?
C2 C3 C4 Fe1 -59.4(5) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C3 C4 C5 Fe1 -59.9(5) . . . . ?
C3 C4 C5 C1 -0.5(8) . . . . ?
C5 C1 C2 Fe1 -58.8(4) . . . . ?
C5 C1 C2 C3 -0.6(8) . . . . ?
C6 C7 C8 Fe1 58.6(5) . . . . ?
C6 C7 C8 C9 -1.4(9) . . . . ?
C7 C6 C10 Fe1 -59.7(5) . . . . ?
C7 C6 C10 C9 -1.4(8) . . . . ?
C7 C8 C9 Fe1 59.8(5) . . . . ?
C7 C8 C9 C10 0.5(8) . . . . ?
C8 C9 C10 Fe1 59.5(5) . . . . ?
C8 C9 C10 C6 0.6(8) . . . . ?
C10 C6 C7 Fe1 59.4(5) . . . . ?
C10 C6 C7 C8 1.7(8) . . . . ?
C11 C12 C13 Fe2 -59.0(6) . . . . ?
C11 C12 C13 C14 1.0(9) . . . . ?
C12 C11 C15 Fe2 59.6(5) . . . . ?
C12 C11 C15 C14 1.9(8) . . . . ?
C12 C13 C14 Fe2 -59.6(5) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C13 C14 C15 Fe2 -59.6(5) . . . . ?
C13 C14 C15 C11 -1.5(9) . . . . ?
C15 C11 C12 Fe2 -59.9(5) . . . . ?
C15 C11 C12 C13 -1.8(8) . . . . ?
C16 C17 C18 Fe2 59.3(5) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C17 C16 C20 Fe2 -59.1(5) . . . . ?
C17 C16 C20 C19 -1.1(8) . . . . ?
C17 C18 C19 Fe2 59.1(5) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C18 C19 C20 Fe2 59.8(5) . . . . ?
C18 C19 C20 C16 1.1(8) . . . . ?
C20 C16 C17 Fe2 59.4(4) . . . . ?
C20 C16 C17 C18 0.8(8) . . . . ?
C21 C22 C23 Fe3 -60.0(6) . . . . ?
C21 C22 C23 C24 -0.4(10) . . . . ?
C22 C21 C25 Fe3 58.8(5) . . . . ?
C22 C21 C25 C24 0.8(9) . . . . ?
C22 C23 C24 Fe3 -58.8(6) . . . . ?
C22 C23 C24 C25 0.9(10) . . . . ?
C23 C24 C25 Fe3 -59.8(6) . . . . ?
C23 C24 C25 C21 -1.1(10) . . . . ?
C25 C21 C22 Fe3 -59.3(5) . . . . ?
C25 C21 C22 C23 -0.3(9) . . . . ?
C26 C27 C28 Fe3 57.5(6) . . . . ?
C26 C27 C28 C29 -2.2(11) . . . . ?
C27 C26 C30 Fe3 -59.7(5) . . . . ?
C27 C26 C30 C29 -0.9(9) . . . . ?
C27 C28 C29 Fe3 60.5(6) . . . . ?
C27 C28 C29 C30 1.6(10) . . . . ?
C28 C29 C30 Fe3 59.8(7) . . . . ?
C28 C29 C30 C26 -0.4(10) . . . . ?
C30 C26 C27 Fe3 59.3(5) . . . . ?
C30 C26 C27 C28 1.9(10) . . . . ?
C31 O1 C34 C33 -42.7(12) . . . . ?
C31 C32 C33 C34 -7.9(14) . . . . ?
C32 C33 C34 O1 29.8(13) . . . . ?
C34 O1 C31 C32 37.1(13) . . . . ?
C35 O2 C38 C37 36.0(10) . . . . ?
C35 C36 C37 C38 4.0(12) . . . . ?
C36 C37 C38 O2 -23.8(11) . . . . ?
C38 O2 C35 C36 -33.6(11) . . . . ?
Li1 O1 C31 C32 -101.3(12) . . . . ?
Li1 O1 C34 C33 96.6(10) . . . . ?
Li1 C1 C2 Fe1 149.9(6) . . . . ?
Li1 C1 C2 C3 -151.9(6) . . . . ?
Li1 C1 C5 Fe1 -160.0(8) . . . . ?
Li1 C1 C5 C4 141.8(8) . . . . ?
Li1 C11 C12 Fe2 152.4(6) . . . . ?
Li1 C11 C12 C13 -149.4(7) . . . . ?
Li1 C11 C15 Fe2 -161.6(9) . . . . ?
Li1 C11 C15 C14 140.7(8) . . . . ?
Li1 C21 C22 Fe3 149.4(6) . . . . ?
Li1 C21 C22 C23 -151.6(7) . . . . ?
Li1 C21 C25 Fe3 -159.7(8) . . . . ?
Li1 C21 C25 C24 142.3(9) . . . . ?
Li2 O2 C35 C36 104.0(10) . . . . ?
Li2 O2 C38 C37 -106.2(8) . . . . ?
Li2 C6 C7 Fe1 -164.3(9) . . . . ?
Li2 C6 C7 C8 138.0(8) . . . . ?
Li2 C6 C10 Fe1 150.7(6) . . . . ?
Li2 C6 C10 C9 -151.0(6) . . . . ?
Li2 C16 C17 Fe2 -164.4(9) . . . . ?
Li2 C16 C17 C18 137.0(8) . . . . ?
Li2 C16 C20 Fe2 152.1(5) . . . . ?
Li2 C16 C20 C19 -150.0(6) . . . . ?
Li2 C26 C27 Fe3 -162.0(10) . . . . ?
Li2 C26 C27 C28 140.6(10) . . . . ?
Li2 C26 C30 Fe3 148.6(6) . . . . ?
Li2 C26 C30 C29 -152.6(7) . . . . ?
Yb2 C39 C40 Fe4 78.4(4) . . . . ?
Yb2 C39 C40 C41 136.3(6) . . . . ?
Yb2 C39 C43 Fe4 -72.1(5) . . . . ?
Yb2 C39 C43 C42 -130.2(6) . . . . ?
Yb2 C44 C45 Fe4 -74.2(5) . . . . ?
Yb2 C44 C45 C46 -132.5(6) . . . . ?
Yb2 C44 C48 Fe4 76.9(4) . . . . ?
Yb2 C44 C48 C47 134.4(6) . . . . ?
Yb2 C49 C50 Fe5 75.5(4) . . . . ?
Yb2 C49 C50 C51 133.8(6) . . . . ?
Yb2 C49 C53 Fe5 -73.8(4) . . . . ?
Yb2 C49 C53 C52 -131.9(6) . . . . ?
Yb2 C54 C55 Fe5 -74.5(4) . . . . ?
Yb2 C54 C55 C56 -132.9(6) . . . . ?
Yb2 C54 C58 Fe5 75.4(4) . . . . ?
Yb2 C54 C58 C57 134.1(5) . . . . ?
Yb2 C59 C60 Fe6 75.1(4) . . . . ?
Yb2 C59 C60 C61 132.9(6) . . . . ?
Yb2 C59 C63 Fe6 -71.8(4) . . . . ?
Yb2 C59 C63 C62 -129.4(6) . . . . ?
Yb2 C64 C65 Fe6 -72.2(4) . . . . ?
Yb2 C64 C65 C66 -130.5(6) . . . . ?
Yb2 C64 C68 Fe6 74.0(4) . . . . ?
Yb2 C64 C68 C67 131.7(6) . . . . ?
Fe4 C39 C40 C41 57.9(6) . . . . ?
Fe4 C39 C43 C42 -58.1(6) . . . . ?
Fe4 C40 C41 C42 59.3(6) . . . . ?
Fe4 C41 C42 C43 59.8(6) . . . . ?
Fe4 C42 C43 C39 59.1(6) . . . . ?
Fe4 C44 C45 C46 -58.4(6) . . . . ?
Fe4 C44 C48 C47 57.6(6) . . . . ?
Fe4 C45 C46 C47 -59.5(6) . . . . ?
Fe4 C46 C47 C48 -59.9(6) . . . . ?
Fe4 C47 C48 C44 -58.1(6) . . . . ?
Fe5 C49 C50 C51 58.2(5) . . . . ?
Fe5 C49 C53 C52 -58.2(5) . . . . ?
Fe5 C50 C51 C52 59.3(5) . . . . ?
Fe5 C51 C52 C53 59.9(5) . . . . ?
Fe5 C52 C53 C49 58.9(5) . . . . ?
Fe5 C54 C55 C56 -58.5(5) . . . . ?
Fe5 C54 C58 C57 58.8(5) . . . . ?
Fe5 C55 C56 C57 -59.7(5) . . . . ?
Fe5 C56 C57 C58 -58.8(5) . . . . ?
Fe5 C57 C58 C54 -59.3(5) . . . . ?
Fe6 C59 C60 C61 57.8(6) . . . . ?
Fe6 C59 C63 C62 -57.7(6) . . . . ?
Fe6 C60 C61 C62 59.8(6) . . . . ?
Fe6 C61 C62 C63 59.5(6) . . . . ?
Fe6 C62 C63 C59 58.5(5) . . . . ?
Fe6 C64 C65 C66 -58.3(6) . . . . ?
Fe6 C64 C68 C67 57.7(6) . . . . ?
Fe6 C65 C66 C67 -59.8(5) . . . . ?
Fe6 C66 C67 C68 -60.0(5) . . . . ?
Fe6 C67 C68 C64 -58.8(5) . . . . ?
O3 C69 C70 C71 -28.4(10) . . . . ?
O4 C73 C74 C75 -22.6(10) . . . . ?
C39 C40 C41 Fe4 -58.7(6) . . . . ?
C39 C40 C41 C42 0.6(10) . . . . ?
C40 C39 C43 Fe4 59.5(5) . . . . ?
C40 C39 C43 C42 1.3(9) . . . . ?
C40 C41 C42 Fe4 -59.6(6) . . . . ?
C40 C41 C42 C43 0.3(9) . . . . ?
C41 C42 C43 Fe4 -60.2(6) . . . . ?
C41 C42 C43 C39 -1.0(9) . . . . ?
C43 C39 C40 Fe4 -59.1(5) . . . . ?
C43 C39 C40 C41 -1.2(9) . . . . ?
C44 C45 C46 Fe4 59.1(6) . . . . ?
C44 C45 C46 C47 -0.4(10) . . . . ?
C45 C44 C48 Fe4 -59.8(5) . . . . ?
C45 C44 C48 C47 -2.2(9) . . . . ?
C45 C46 C47 Fe4 58.9(6) . . . . ?
C45 C46 C47 C48 -1.0(9) . . . . ?
C46 C47 C48 Fe4 60.2(6) . . . . ?
C46 C47 C48 C44 2.1(10) . . . . ?
C48 C44 C45 Fe4 59.9(5) . . . . ?
C48 C44 C45 C46 1.6(9) . . . . ?
C49 C50 C51 Fe5 -58.9(5) . . . . ?
C49 C50 C51 C52 0.4(9) . . . . ?
C50 C49 C53 Fe5 59.7(5) . . . . ?
C50 C49 C53 C52 1.5(8) . . . . ?
C50 C51 C52 Fe5 -59.4(5) . . . . ?
C50 C51 C52 C53 0.5(8) . . . . ?
C51 C52 C53 Fe5 -60.2(5) . . . . ?
C51 C52 C53 C49 -1.3(9) . . . . ?
C53 C49 C50 Fe5 -59.4(5) . . . . ?
C53 C49 C50 C51 -1.2(8) . . . . ?
C54 C55 C56 Fe5 59.0(5) . . . . ?
C54 C55 C56 C57 -0.6(9) . . . . ?
C55 C54 C58 Fe5 -59.2(5) . . . . ?
C55 C54 C58 C57 -0.4(8) . . . . ?
C55 C56 C57 Fe5 59.2(5) . . . . ?
C55 C56 C57 C58 0.3(8) . . . . ?
C56 C57 C58 Fe5 59.3(5) . . . . ?
C56 C57 C58 C54 0.1(8) . . . . ?
C58 C54 C55 Fe5 59.1(5) . . . . ?
C58 C54 C55 C56 0.6(8) . . . . ?
C59 C60 C61 Fe6 -58.5(6) . . . . ?
C59 C60 C61 C62 1.3(9) . . . . ?
C60 C59 C63 Fe6 59.4(5) . . . . ?
C60 C59 C63 C62 1.7(8) . . . . ?
C60 C61 C62 Fe6 -59.6(5) . . . . ?
C60 C61 C62 C63 -0.1(9) . . . . ?
C61 C62 C63 Fe6 -59.5(6) . . . . ?
C61 C62 C63 C59 -1.0(9) . . . . ?
C63 C59 C60 Fe6 -59.6(5) . . . . ?
C63 C59 C60 C61 -1.8(8) . . . . ?
C64 C65 C66 Fe6 59.6(5) . . . . ?
C64 C65 C66 C67 -0.2(9) . . . . ?
C65 C64 C68 Fe6 -58.6(5) . . . . ?
C65 C64 C68 C67 -0.9(8) . . . . ?
C65 C66 C67 Fe6 59.6(5) . . . . ?
C65 C66 C67 C68 -0.4(9) . . . . ?
C66 C67 C68 Fe6 59.6(6) . . . . ?
C66 C67 C68 C64 0.8(9) . . . . ?
C68 C64 C65 Fe6 59.0(5) . . . . ?
C68 C64 C65 C66 0.7(8) . . . . ?
C69 O3 C72 C71 -38.6(9) . . . . ?
C69 C70 C71 C72 5.1(10) . . . . ?
C70 C71 C72 O3 19.8(10) . . . . ?
C72 O3 C69 C70 42.0(9) . . . . ?
C73 O4 C76 C75 23.8(9) . . . . ?
C73 C74 C75 C76 35.6(10) . . . . ?
C74 C75 C76 O4 -36.7(9) . . . . ?
C76 O4 C73 C74 -0.4(10) . . . . ?
Li5 O3 C69 C70 -91.9(9) . . . . ?
Li5 O3 C72 C71 94.5(9) . . . . ?
Li5 C39 C40 Fe4 160.3(8) . . . . ?
Li5 C39 C40 C41 -141.8(8) . . . . ?
Li5 C39 C43 Fe4 -150.2(6) . . . . ?
Li5 C39 C43 C42 151.7(7) . . . . ?
Li5 C49 C50 Fe5 163.7(9) . . . . ?
Li5 C49 C50 C51 -138.1(8) . . . . ?
Li5 C49 C53 Fe5 -151.6(6) . . . . ?
Li5 C49 C53 C52 150.3(7) . . . . ?
Li5 C59 C60 Fe6 160.2(8) . . . . ?
Li5 C59 C60 C61 -142.0(8) . . . . ?
Li5 C59 C63 Fe6 -151.0(6) . . . . ?
Li5 C59 C63 C62 151.4(7) . . . . ?
Li6 O4 C73 C74 136.8(8) . . . . ?
Li6 O4 C76 C75 -111.6(8) . . . . ?
Li6 C44 C45 Fe4 -150.0(5) . . . . ?
Li6 C44 C45 C46 151.6(7) . . . . ?
Li6 C44 C48 Fe4 163.8(10) . . . . ?
Li6 C44 C48 C47 -138.6(9) . . . . ?
Li6 C54 C55 Fe5 -151.0(5) . . . . ?
Li6 C54 C55 C56 150.5(6) . . . . ?
Li6 C54 C58 Fe5 163.8(9) . . . . ?
Li6 C54 C58 C57 -137.5(8) . . . . ?
Li6 C64 C65 Fe6 -149.8(6) . . . . ?
Li6 C64 C65 C66 151.9(7) . . . . ?
Li6 C64 C68 Fe6 161.8(8) . . . . ?
Li6 C64 C68 C67 -140.5(8) . . . . ?
Yb3 C77 C78 Fe7 77.3(4) . . . . ?
Yb3 C77 C78 C79 135.4(6) . . . . ?
Yb3 C77 C81 Fe7 -74.5(5) . . . . ?
Yb3 C77 C81 C80 -132.7(6) . . . . ?
Yb3 C82 C83 Fe7 -77.5(4) . . . . ?
Yb3 C82 C83 C84 -136.3(6) . . . . ?
Yb3 C82 C86 Fe7 75.9(5) . . . . ?
Yb3 C82 C86 C85 134.7(6) . . . . ?
Yb3 C87 C88 Fe8 76.2(4) . . . . ?
Yb3 C87 C88 C89 133.9(6) . . . . ?
Yb3 C87 C91 Fe8 -73.3(5) . . . . ?
Yb3 C87 C91 C90 -131.3(6) . . . . ?
Yb3 C92 C93 Fe8 -74.3(4) . . . . ?
Yb3 C92 C93 C94 -132.4(6) . . . . ?
Yb3 C92 C96 Fe8 74.2(4) . . . . ?
Yb3 C92 C96 C95 132.9(6) . . . . ?
Yb3 C97 C98 Fe9 75.0(4) . . . . ?
Yb3 C97 C98 C99 133.6(6) . . . . ?
Yb3 C97 C101 Fe9 -72.7(4) . . . . ?
Yb3 C97 C101 C100 -130.4(6) . . . . ?
Yb3 C102 C103 Fe9 -73.5(4) . . . . ?
Yb3 C102 C103 C104 -131.5(6) . . . . ?
Yb3 C102 C106 Fe9 73.5(4) . . . . ?
Yb3 C102 C106 C105 132.9(6) . . . . ?
Fe7 C77 C78 C79 58.2(6) . . . . ?
Fe7 C77 C81 C80 -58.2(6) . . . . ?
Fe7 C78 C79 C80 60.0(6) . . . . ?
Fe7 C79 C80 C81 59.3(6) . . . . ?
Fe7 C80 C81 C77 58.9(6) . . . . ?
Fe7 C82 C83 C84 -58.8(6) . . . . ?
Fe7 C82 C86 C85 58.8(6) . . . . ?
Fe7 C83 C84 C85 -60.0(6) . . . . ?
Fe7 C84 C85 C86 -59.1(6) . . . . ?
Fe7 C85 C86 C82 -58.9(6) . . . . ?
Fe8 C87 C88 C89 57.7(6) . . . . ?
Fe8 C87 C91 C90 -58.0(6) . . . . ?
Fe8 C88 C89 C90 59.7(6) . . . . ?
Fe8 C89 C90 C91 59.6(5) . . . . ?
Fe8 C90 C91 C87 58.8(5) . . . . ?
Fe8 C92 C93 C94 -58.1(5) . . . . ?
Fe8 C92 C96 C95 58.6(6) . . . . ?
Fe8 C93 C94 C95 -59.6(5) . . . . ?
Fe8 C94 C95 C96 -59.2(5) . . . . ?
Fe8 C95 C96 C92 -59.4(5) . . . . ?
Fe9 C97 C98 C99 58.6(6) . . . . ?
Fe9 C97 C101 C100 -57.7(5) . . . . ?
Fe9 C98 C99 C100 59.4(5) . . . . ?
Fe9 C99 C100 C101 60.0(5) . . . . ?
Fe9 C100 C101 C97 58.8(5) . . . . ?
Fe9 C102 C103 C104 -58.0(6) . . . . ?
Fe9 C102 C106 C105 59.4(6) . . . . ?
Fe9 C103 C104 C105 -59.6(5) . . . . ?
Fe9 C104 C105 C106 -58.9(5) . . . . ?
Fe9 C105 C106 C102 -60.2(5) . . . . ?
O5 C107 C108 C109 -11.5(14) . . . . ?
O6 C111 C112 C113 -26.5(13) . . . . ?
C77 C78 C79 Fe7 -59.2(6) . . . . ?
C77 C78 C79 C80 0.7(10) . . . . ?
C78 C77 C81 Fe7 59.1(5) . . . . ?
C78 C77 C81 C80 0.9(9) . . . . ?
C78 C79 C80 Fe7 -59.5(6) . . . . ?
C78 C79 C80 C81 -0.1(10) . . . . ?
C79 C80 C81 Fe7 -59.5(6) . . . . ?
C79 C80 C81 C77 -0.5(10) . . . . ?
C81 C77 C78 Fe7 -59.2(5) . . . . ?
C81 C77 C78 C79 -1.0(9) . . . . ?
C82 C83 C84 Fe7 59.1(6) . . . . ?
C82 C83 C84 C85 -0.9(9) . . . . ?
C83 C82 C86 Fe7 -59.9(5) . . . . ?
C83 C82 C86 C85 -1.1(9) . . . . ?
C83 C84 C85 Fe7 59.3(6) . . . . ?
C83 C84 C85 C86 0.2(9) . . . . ?
C84 C85 C86 Fe7 59.5(6) . . . . ?
C84 C85 C86 C82 0.6(10) . . . . ?
C86 C82 C83 Fe7 60.0(5) . . . . ?
C86 C82 C83 C84 1.2(9) . . . . ?
C87 C88 C89 Fe8 -58.3(5) . . . . ?
C87 C88 C89 C90 1.4(9) . . . . ?
C88 C87 C91 Fe8 59.6(5) . . . . ?
C88 C87 C91 C90 1.6(8) . . . . ?
C88 C89 C90 Fe8 -60.0(6) . . . . ?
C88 C89 C90 C91 -0.4(9) . . . . ?
C89 C90 C91 Fe8 -59.7(5) . . . . ?
C89 C90 C91 C87 -0.8(9) . . . . ?
C91 C87 C88 Fe8 -59.5(5) . . . . ?
C91 C87 C88 C89 -1.8(8) . . . . ?
C92 C93 C94 Fe8 58.8(5) . . . . ?
C92 C93 C94 C95 -0.8(9) . . . . ?
C93 C92 C96 Fe8 -59.2(5) . . . . ?
C93 C92 C96 C95 -0.6(8) . . . . ?
C93 C94 C95 Fe8 59.6(5) . . . . ?
C93 C94 C95 C96 0.4(9) . . . . ?
C94 C95 C96 Fe8 59.5(6) . . . . ?
C94 C95 C96 C92 0.1(9) . . . . ?
C96 C92 C93 Fe8 59.0(5) . . . . ?
C96 C92 C93 C94 0.9(8) . . . . ?
C97 C98 C99 Fe9 -59.6(6) . . . . ?
C97 C98 C99 C100 -0.1(9) . . . . ?
C98 C97 C101 Fe9 58.5(5) . . . . ?
C98 C97 C101 C100 0.9(8) . . . . ?
C98 C99 C100 Fe9 -59.3(5) . . . . ?
C98 C99 C100 C101 0.6(9) . . . . ?
C99 C100 C101 Fe9 -59.8(5) . . . . ?
C99 C100 C101 C97 -1.0(9) . . . . ?
C101 C97 C98 Fe9 -59.0(5) . . . . ?
C101 C97 C98 C99 -0.4(9) . . . . ?
C102 C103 C104 Fe9 58.8(6) . . . . ?
C102 C103 C104 C105 -0.8(9) . . . . ?
C103 C102 C106 Fe9 -59.1(5) . . . . ?
C103 C102 C106 C105 0.2(9) . . . . ?
C103 C104 C105 Fe9 59.9(5) . . . . ?
C103 C104 C105 C106 0.9(9) . . . . ?
C104 C105 C106 Fe9 59.5(6) . . . . ?
C104 C105 C106 C102 -0.7(9) . . . . ?
C106 C102 C103 Fe9 58.4(5) . . . . ?
C106 C102 C103 C104 0.4(8) . . . . ?
C107 O5 C110 C109 -35.0(13) . . . . ?
C107 C108 C109 C110 -9.2(16) . . . . ?
C108 C109 C110 O5 27.2(15) . . . . ?
C110 O5 C107 C108 29.0(11) . . . . ?
C111 O6 C114 C113 17.9(12) . . . . ?
C111 C112 C113 C114 37.4(14) . . . . ?
C112 C113 C114 O6 -34.6(13) . . . . ?
C114 O6 C111 C112 5.5(12) . . . . ?
Li3 O5 C107 C108 -108.5(9) . . . . ?
Li3 O5 C110 C109 100.3(12) . . . . ?
Li3 C77 C78 Fe7 162.5(8) . . . . ?
Li3 C77 C78 C79 -139.3(8) . . . . ?
Li3 C77 C81 Fe7 -153.0(6) . . . . ?
Li3 C77 C81 C80 148.8(7) . . . . ?
Li3 C87 C88 Fe8 160.9(8) . . . . ?
Li3 C87 C88 C89 -141.4(8) . . . . ?
Li3 C87 C91 Fe8 -154.1(6) . . . . ?
Li3 C87 C91 C90 147.9(7) . . . . ?
Li3 C97 C98 Fe9 158.3(8) . . . . ?
Li3 C97 C98 C99 -143.1(8) . . . . ?
Li3 C97 C101 Fe9 -151.0(6) . . . . ?
Li3 C97 C101 C100 151.3(6) . . . . ?
Li4 O6 C111 C112 143.2(9) . . . . ?
Li4 O6 C114 C113 -117.3(10) . . . . ?
Li4 C82 C83 Fe7 -154.1(6) . . . . ?
Li4 C82 C83 C84 147.1(7) . . . . ?
Li4 C82 C86 Fe7 168.1(9) . . . . ?
Li4 C82 C86 C85 -133.2(9) . . . . ?
Li4 C92 C93 Fe8 -151.4(6) . . . . ?
Li4 C92 C93 C94 150.5(7) . . . . ?
Li4 C92 C96 Fe8 163.3(9) . . . . ?
Li4 C92 C96 C95 -138.1(8) . . . . ?
Li4 C102 C103 Fe9 -150.9(6) . . . . ?
Li4 C102 C103 C104 151.1(7) . . . . ?
Li4 C102 C106 Fe9 162.0(9) . . . . ?
Li4 C102 C106 C105 -138.6(9) . . . . ?
O1C C1C C2C C3C 24.8(12) . . . . ?
O2C C5C C6C C7C -15.0(17) . . . . ?
O3C C9C C10C C11C 36.1(9) . . . . ?
O4C C13C C14C C15C -23.5(19) . . . . ?
C1C O1C C4C C3C 0.3(15) . . . . ?
C1C C2C C3C C4C -24.1(13) . . . . ?
C2C C3C C4C O1C 15.2(15) . . . . ?
C4C O1C C1C C2C -16.3(14) . . . . ?
C5C O2C C8C C7C -6.2(14) . . . . ?
C5C C6C C7C C8C 11.3(19) . . . . ?
C6C C7C C8C O2C -3.4(17) . . . . ?
C8C O2C C5C C6C 12.8(14) . . . . ?
C9C O3C C12C C11C -4.2(9) . . . . ?
C9C C10C C11C C12C -38.0(9) . . . . ?
C10C C11C C12C O3C 26.8(9) . . . . ?
C12C O3C C9C C10C -20.4(9) . . . . ?
C13C O4C C16C C15C 16.2(15) . . . . ?
C13C C14C C15C C16C 32.0(16) . . . . ?
C14C C15C C16C O4C -31.2(15) . . . . ?
C16C O4C C13C C14C 4.8(18) . . . . ?
Li1C O1C C1C C2C 162.8(9) . . . . ?
Li1C O1C C4C C3C -178.8(10) . . . . ?
Li1C O2C C5C C6C -146.4(11) . . . . ?
Li1C O2C C8C C7C 154.3(11) . . . . ?
Li1C O3C C9C C10C 147.1(9) . . . . ?
Li1C O3C C12C C11C -173.5(7) . . . . ?
Li1C O4C C13C C14C -170.3(12) . . . . ?
Li1C O4C C16C C15C -169.1(10) . . . . ?
O1S C2S C3S C4S -16.3(12) . . . . ?
C2S O1S C5S C4S 32.0(12) . . . . ?
C2S C3S C4S C5S 35.3(11) . . . . ?
C3S C4S C5S O1S -41.3(11) . . . . ?
C5S O1S C2S C3S -9.4(13) . . . . ?
O5C C17C C18C C19C 10.9(11) . . . . ?
O6C C21C C22C C23C -32.7(12) . . . . ?
O7C C25C C26C C27C -20.0(10) . . . . ?
O8C C29C C30C C31C 21.8(16) . . . . ?
C17C O5C C20C C19C -29.5(16) . . . . ?
C17C C18C C19C C20C -28.3(14) . . . . ?
C18C C19C C20C O5C 35.7(16) . . . . ?
C20C O5C C17C C18C 10.2(12) . . . . ?
C21C O6C C24C C23C 13.0(11) . . . . ?
C21C C22C C23C C24C 39.6(11) . . . . ?
C22C C23C C24C O6C -32.8(11) . . . . ?
C24C O6C C21C C22C 12.8(12) . . . . ?
C25C O7C C28C C27C 30.9(10) . . . . ?
C25C C26C C27C C28C 37.2(10) . . . . ?
C26C C27C C28C O7C -42.6(10) . . . . ?
C28C O7C C25C C26C -6.5(9) . . . . ?
C29C O8C C32C C31C -7.3(16) . . . . ?
C29C C30C C31C C32C -26.8(19) . . . . ?
C30C C31C C32C O8C 21.9(19) . . . . ?
C32C O8C C29C C30C -9.0(15) . . . . ?
Li2C O5C C17C C18C -166.5(9) . . . . ?
Li2C O5C C20C C19C 146.8(12) . . . . ?
Li2C O6C C21C C22C -152.2(9) . . . . ?
Li2C O6C C24C C23C 175.7(9) . . . . ?
Li2C O7C C25C C26C 166.1(8) . . . . ?
Li2C O7C C28C C27C -141.2(9) . . . . ?
Li2C O8C C29C C30C -167.4(10) . . . . ?
Li2C O8C C32C C31C 150.4(11) . . . . ?
O6S C7S C8S C9S -2(3) . . . . ?
C7S O6S C10S C9S -30(2) . . . . ?
C7S C8S C9S C10S -17(3) . . . . ?
C8S C9S C10S O6S 28(3) . . . . ?
C10S O6S C7S C8S 20(3) . . . . ?
O9C C33C C34C C35C 23.8(9) . . . . ?
O10C C37C C38C C39C -23.4(16) . . . . ?
O11C C41C C42C C43C 31.0(12) . . . . ?
O12C C45C C46C C47C 35.6(11) . . . . ?
C33C O9C C36C C35C -25.9(11) . . . . ?
C33C C34C C35C C36C -38.1(10) . . . . ?
C34C C35C C36C O9C 39.5(11) . . . . ?
C36C O9C C33C C34C 0.5(10) . . . . ?
C37C O10C C40C C39C 16.4(15) . . . . ?
C37C C38C C39C C40C 32.4(15) . . . . ?
C38C C39C C40C O10C -30.3(14) . . . . ?
C40C O10C C37C C38C 4.5(16) . . . . ?
C41C O11C C44C C43C -10.0(15) . . . . ?
C41C C42C C43C C44C -35.9(13) . . . . ?
C42C C43C C44C O11C 29.4(15) . . . . ?
C44C O11C C41C C42C -12.9(12) . . . . ?
C45C O12C C48C C47C -0.3(10) . . . . ?
C45C C46C C47C C48C -34.3(10) . . . . ?
C46C C47C C48C O12C 21.8(10) . . . . ?
C48C O12C C45C C46C -22.1(11) . . . . ?
Li3C O9C C33C C34C -173.1(8) . . . . ?
Li3C O9C C36C C35C 147.6(9) . . . . ?
Li3C O10C C37C C38C -164.4(11) . . . . ?
Li3C O10C C40C C39C -179.0(11) . . . . ?
Li3C O11C C41C C42C 150.3(10) . . . . ?
Li3C O11C C44C C43C -174.9(10) . . . . ?
Li3C O12C C45C C46C -176.4(9) . . . . ?
Li3C O12C C48C C47C 156.5(9) . . . . ?
O11S C12S C13S C14S 1(2) . . . . ?
C12S O11S C15S C14S 8(2) . . . . ?
C12S C13S C14S C15S 4(3) . . . . ?
C13S C14S C15S O11S -7(3) . . . . ?
C15S O11S C12S C13S -6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
