# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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. 
# 
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data_11_sq
_database_code_depnum_ccdc_archive 'CCDC 2222063'
loop_
_audit_author_name
_audit_author_address
'Li Ling Wang'
;Heilongjiang University 
China
;
_audit_update_record             
;
2022-11-25 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-10-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C168 H88 F56 O24 S8 Yb2, C4 H12 N, 0.25(H12 O4)'
_chemical_formula_sum            'C172 H103 F56 N O25 S8 Yb2'
_chemical_formula_weight         4250.11
_chemical_absolute_configuration ?
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      tetragonal
_space_group_IT_number           75
_space_group_name_H-M_alt        'P 4'
_space_group_name_Hall           'P 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'

_cell_length_a                   21.2823(14)
_cell_length_b                   21.2823(14)
_cell_length_c                   25.490(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11545.3(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9698
_cell_measurement_temperature    248.0
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.019
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4228
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            325891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.642
_diffrn_reflns_theta_min         2.581
_diffrn_ambient_temperature      248.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                20570
_reflns_number_total             26801
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 8803 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(3)
_refine_ls_extinction_coef       0.00091(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         26801
_refine_ls_number_restraints     950
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+11.6690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1556
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5312(17)
 0.4688(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H,H) groups
3. Restrained distances
 N101-C100 = N101-C19
 1.5 with sigma of 0.02
 C35-N00M
 1.5 with sigma of 0.02
 C22-C011
 1.35 with sigma of 0.02
 C12-F39
 1.5 with sigma of 0.02
 F26-C21 = F16-C21
 1.5 with sigma of 0.02
 F53-C3 = F2-C3 = F11-C12
 1.5 with sigma of 0.02
 C77-C22
 1.5 with sigma of 0.02
 C901-C12 = F70-C901 = F104-C901 = F90-C901
 1.5 with sigma of 0.02
 C12-F104
 2.2 with sigma of 0.02
 F3-C22 = F25-C22
 1.5 with sigma of 0.02
 F26-C28
 2.4 with sigma of 0.02
 C12-F70
 2.4 with sigma of 0.02
 C28-C21
 1.5 with sigma of 0.02
 F3-C22
 1.5 with sigma of 0.02
 F4-C77 = F54-C77
 1.5 with sigma of 0.02
 C81-C22
 2.4 with sigma of 0.02
 F16-C28
 2.4 with sigma of 0.02
 C21-C16
 1.5 with sigma of 0.02
 C16-C28
 2.4 with sigma of 0.02
 C70-C28
 1.35 with sigma of 0.02
 F45-C16 = F86-C16
 1.5 with sigma of 0.02
 C28-F17
 1.45 with sigma of 0.02
 F26-C16
 2.4 with sigma of 0.02
 C46-C00R
 1.45 with sigma of 0.02
 C16-F161
 1.5 with sigma of 0.02
 F161-C21
 2.4 with sigma of 0.02
 F54-C81
 2.4 with sigma of 0.02
 F86-F161
 2.2 with sigma of 0.02
 F45-F161
 2.2 with sigma of 0.02
 F86-F45
 2.2 with sigma of 0.02
 C46-F1
 1.5 with sigma of 0.02
 F90-F104
 2.2 with sigma of 0.02
 N00M-C43
 1.5 with sigma of 0.02
 C81-C77
 1.5 with sigma of 0.02
 F66-C81 = F85-C81 = F99-C81
 1.5 with sigma of 0.02
 F99-F85 = F85-F66
 2.2 with sigma of 0.02
 F99-F66
 2.2 with sigma of 0.02
 C77-F85
 2.2 with sigma of 0.02
 F54-F4
 2.4 with sigma of 0.02
 F99-C77
 2.4 with sigma of 0.02
 F39-C3
 2.4 with sigma of 0.02
 F75-C46
 2.4 with sigma of 0.02
 C00R-F1
 2.4 with sigma of 0.02
 F26-F16
 2.4 with sigma of 0.02
 F86-C21
 2.4 with sigma of 0.02
 F66-C77
 2.2 with sigma of 0.02
 F70-F90
 2.2 with sigma of 0.02
 F66_$1-F104
 2.5 with sigma of 0.02
 F161-F90_$2
 2.5 with sigma of 0.02
 F70-F104
 2.2 with sigma of 0.02
 C16-F16
 2.4 with sigma of 0.02
 C901-C3
 2.4 with sigma of 0.02
 F45-C21
 2.4 with sigma of 0.02
 F104-C3
 2.4 with sigma of 0.02
 C3-C12
 1.35 with sigma of 0.02
 F2-C12
 2.4 with sigma of 0.02
 F53-C12
 2.4 with sigma of 0.02
 F90-C12
 2.2 with sigma of 0.02
 F45_$3-F90
 2.4 with sigma of 0.02
 F104-F85_$1
 2.3 with sigma of 0.02
4. 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 within 2A
Uanis(C100) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C100(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C35(0.5) H35A(0.5)
 H35B(0.5) H35C(0.5) H1C(0.25) H1B(0.25) H1A(0.25) H25C(0.25) H25A(0.25)
 H25B(0.25)
6.a Riding coordinates:
 C19(H19A,H19B,H19C), C100(H10A,H10B,H10C), C35(H35A,H35B,H35C), O1(H1C,H1B,
 H1A), O25(H25C,H25A,H25B)
6.b :
 C26(C71,C15,C6,C13,C33,C57,C87,C52,C32), C49(C50,C97,C23,C65,C96,C80,C89,C98,
 C59), C48(C93,C92,C86,C44,C42,C95,C83,C94,C82), C90(C18,C60,C79,C56,C78,C7,C58,
 C76,C47)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C26(H26), C57(H57), C87(H87), C52(H52), C32(H32), C30(H30),
 C31(H31), C49(H49), C50(H50), C97(H97), C23(H23), C59(H59), C55(H55), C69(H69),
  C88(H88), C48(H48), C93(H93), C92(H92), C86(H86), C95(H95), C4(H4), C14(H14),
 C79(H79), C7(H7), C58(H58), C76(H76), C47(H47), C40(H40), C38(H38), C24(H24),
 C20(H20)
6.d Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00C), C61(H61A,H61B,H61C), C68(H68A,H68B,H68C), C43(H43A,H43B,
 H43C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_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
Yb01 Yb 0.500000 0.500000 0.95296(3) 0.0348(2) Uani 1 4 d S T P . .
Yb02 Yb 0.000000 0.000000 1.12750(3) 0.0432(3) Uani 1 4 d S T P . .
Yb03 Yb 0.500000 0.500000 0.34014(3) 0.0437(3) Uani 1 4 d S T P . .
Yb00 Yb 0.000000 0.000000 0.51281(3) 0.0414(2) Uani 1 4 d S T P . .
S006 S 0.41730(13) 0.35224(13) 0.81361(13) 0.0401(5) Uani 1 1 d . U . . .
S008 S 0.33169(15) 0.47233(15) 0.47811(14) 0.0449(7) Uani 1 1 d . U . . .
S00D S -0.03706(14) 0.16383(15) 0.98881(15) 0.0463(7) Uani 1 1 d . U . . .
O00F O 0.5386(4) 0.4160(4) 0.9986(3) 0.0450(18) Uani 1 1 d . U . . .
O00G O 0.4327(6) 0.5658(7) 0.2946(3) 0.068(3) Uani 1 1 d . U . . .
O00H O 0.0691(4) 0.0561(5) 0.5625(3) 0.052(2) Uani 1 1 d . U . . .
S00I S 0.10520(15) 0.12986(15) 0.65215(14) 0.0527(8) Uani 1 1 d . U . . .
O00J O 0.0935(4) -0.0012(8) 0.4669(3) 0.066(2) Uani 1 1 d . U . . .
O00K O 0.4731(4) 0.4138(3) 0.9031(3) 0.0408(17) Uani 1 1 d . U . . .
C00L C -0.1343(8) 0.0689(10) 1.1565(7) 0.087(4) Uani 1 1 d . U . . .
N00M N 0.000000 0.000000 0.3191(10) 0.061(5) Uani 1 4 d DS TU P . .
O00Q O 0.3439(3) 0.3899(3) 0.7310(3) 0.0349(14) Uani 1 1 d . U . . .
C00R C 0.6501(12) 0.3459(13) 1.0363(8) 0.115(4) Uani 1 1 d D U . . .
C00S C 0.4023(6) 0.4056(7) 0.5768(4) 0.048(2) Uani 1 1 d . U . . .
H00A H 0.430782 0.403572 0.547158 0.072 Uiso 1 1 calc R U . . .
H00B H 0.415229 0.375322 0.603164 0.072 Uiso 1 1 calc R U . . .
H00C H 0.403165 0.447477 0.591725 0.072 Uiso 1 1 calc R U . . .
O00T O -0.0379(4) 0.0820(4) 1.0781(3) 0.050(2) Uani 1 1 d . U . . .
F00U F 0.6805(6) 0.3707(8) 0.9867(9) 0.149(6) Uani 1 1 d . U . . .
C00X C 0.4965(6) 0.3599(4) 0.8982(3) 0.0346(16) Uani 1 1 d . U . . .
C011 C 0.1501(7) 0.0050(12) 0.4836(5) 0.082(3) Uani 1 1 d D U . . .
O2 O 0.0440(3) 0.1834(4) 0.7358(3) 0.0426(16) Uani 1 1 d . U . . .
O3 O 0.0435(4) 0.1867(4) 0.9064(3) 0.0463(18) Uani 1 1 d . U . . .
O8 O 0.3401(3) 0.3913(3) 0.5597(3) 0.0379(15) Uani 1 1 d . U . . .
C9 C 0.2772(5) 0.4998(8) 0.5231(4) 0.050(2) Uani 1 1 d . U . . .
C11 C 0.5353(6) 0.3289(7) 0.9357(5) 0.049(3) Uani 1 1 d . U . . .
H11 H 0.549945 0.287917 0.929425 0.059 Uiso 1 1 calc R U . . .
F17 F 0.3587(10) 0.6147(10) 0.2170(5) 0.173(8) Uani 1 1 d D U . . .
C26 C 0.3909(3) 0.2294(2) 0.6916(2) 0.041(2) Uani 1 1 d G U . . .
H26 H 0.415863 0.196067 0.703789 0.049 Uiso 1 1 calc R U . . .
C71 C 0.3897(3) 0.2868(3) 0.7193(2) 0.040(2) Uani 1 1 d G U . . .
C15 C 0.3479(3) 0.3384(3) 0.6997(2) 0.042(2) Uani 1 1 d G U . . .
C6 C 0.3124(3) 0.3300(2) 0.6536(2) 0.039(2) Uani 1 1 d G U . . .
C13 C 0.3141(2) 0.27203(18) 0.62697(17) 0.043(2) Uani 1 1 d G U . . .
C33 C 0.3546(2) 0.22213(18) 0.64574(17) 0.044(2) Uani 1 1 d G U . . .
C57 C 0.3559(3) 0.1648(2) 0.6180(2) 0.050(3) Uani 1 1 d G U . . .
H57 H 0.380991 0.131498 0.630121 0.060 Uiso 1 1 calc R U . . .
C87 C 0.3195(3) 0.1575(3) 0.5723(3) 0.054(3) Uani 1 1 d G U . . .
H87 H 0.321666 0.119469 0.553555 0.064 Uiso 1 1 calc R U . . .
C52 C 0.2804(3) 0.2056(3) 0.5540(3) 0.055(3) Uani 1 1 d G U . . .
H52 H 0.255370 0.199230 0.524090 0.066 Uiso 1 1 calc R U . . .
C32 C 0.2786(3) 0.2635(3) 0.5808(2) 0.055(3) Uani 1 1 d G U . . .
H32 H 0.253691 0.296538 0.567808 0.066 Uiso 1 1 calc R U . . .
F28 F 0.6005(7) 0.2625(5) 1.0083(4) 0.116(4) Uani 1 1 d . U . . .
C29 C 0.4792(5) 0.3245(5) 0.8500(4) 0.039(2) Uani 1 1 d . U . . .
C30 C 0.5065(7) 0.2724(5) 0.8277(4) 0.051(2) Uani 1 1 d . U . . .
H30 H 0.541160 0.251271 0.842234 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3567(9) 0.5960(9) 0.3600(8) 0.081(4) Uani 1 1 d . U . . .
H31 H 0.329105 0.628417 0.369612 0.097 Uiso 1 1 calc R U . . .
C41 C 0.5908(9) 0.3226(8) 1.0237(6) 0.078(4) Uani 1 1 d . U . . .
O45 O -0.0862(6) 0.0388(6) 1.1738(4) 0.074(3) Uani 1 1 d . U . . .
O46 O 0.4105(4) 0.5058(5) 0.3908(3) 0.0494(18) Uani 1 1 d . U . . .
C49 C 0.1392(3) 0.2979(3) 0.8807(3) 0.053(3) Uani 1 1 d G U . . .
H49 H 0.099398 0.306836 0.894779 0.064 Uiso 1 1 calc R U . . .
C50 C 0.1939(3) 0.3218(3) 0.9050(3) 0.063(3) Uani 1 1 d G U . . .
H50 H 0.190427 0.346644 0.935344 0.076 Uiso 1 1 calc R U . . .
C97 C 0.2536(3) 0.3083(4) 0.8838(3) 0.060(3) Uani 1 1 d G U . . .
H97 H 0.289991 0.324125 0.900054 0.072 Uiso 1 1 calc R U . . .
C23 C 0.2588(3) 0.2709(3) 0.8382(3) 0.056(3) Uani 1 1 d G U . . .
H23 H 0.298545 0.261915 0.824080 0.067 Uiso 1 1 calc R U . . .
C65 C 0.20415(19) 0.2471(2) 0.81391(18) 0.049(2) Uani 1 1 d G U . . .
C96 C 0.14446(19) 0.2606(2) 0.83510(18) 0.045(2) Uani 1 1 d G U . . .
C80 C 0.0899(2) 0.2367(3) 0.8108(2) 0.045(2) Uani 1 1 d G U . . .
C89 C 0.0950(3) 0.1994(3) 0.7653(3) 0.049(2) Uani 1 1 d G U . . .
C98 C 0.1547(3) 0.1859(3) 0.7440(3) 0.047(2) Uani 1 1 d G U . . .
C59 C 0.2093(3) 0.2097(3) 0.7683(2) 0.048(2) Uani 1 1 d G U . . .
H59 H 0.249128 0.200696 0.754187 0.058 Uiso 1 1 calc R U . . .
C51 C -0.0938(6) 0.1055(7) 1.0728(5) 0.053(3) Uani 1 1 d . U . . .
C55 C 0.4776(6) 0.2545(6) 0.7816(5) 0.050(3) Uani 1 1 d . U . . .
H55 H 0.489744 0.219391 0.761697 0.060 Uiso 1 1 calc R U . . .
C61 C 0.0079(7) 0.1320(5) 0.7528(5) 0.050(3) Uani 1 1 d . U . . .
H61A H -0.021751 0.120324 0.725634 0.074 Uiso 1 1 calc R U . . .
H61B H -0.014807 0.143447 0.784416 0.074 Uiso 1 1 calc R U . . .
H61C H 0.035379 0.096723 0.760248 0.074 Uiso 1 1 calc R U . . .
C68 C 0.0535(6) 0.1238(6) 0.8885(6) 0.056(3) Uani 1 1 d . U . . .
H68A H 0.089211 0.122806 0.864937 0.084 Uiso 1 1 calc R U . . .
H68B H 0.016318 0.109140 0.870181 0.084 Uiso 1 1 calc R U . . .
H68C H 0.061632 0.096642 0.918362 0.084 Uiso 1 1 calc R U . . .
C69 C -0.1400(7) 0.0990(8) 1.1111(7) 0.066(3) Uani 1 1 d . U . . .
H69 H -0.179113 0.117731 1.104129 0.079 Uiso 1 1 calc R U . . .
C70 C 0.3876(11) 0.6003(10) 0.3099(6) 0.093(4) Uani 1 1 d D U . . .
C72 C -0.0842(6) 0.2022(6) 0.9425(5) 0.049(2) Uani 1 1 d . U . . .
C74 C 0.1648(5) 0.1454(5) 0.6959(5) 0.047(2) Uani 1 1 d . U . . .
F75 F 0.6488(9) 0.4006(9) 1.0637(8) 0.171(7) Uani 1 1 d D U . . .
F79 F 0.5614(8) 0.3236(6) 1.0687(4) 0.125(5) Uani 1 1 d . U . . .
C84 C 0.4282(5) 0.2947(5) 0.7680(4) 0.040(2) Uani 1 1 d . U . . .
C88 C -0.1569(8) 0.1633(8) 1.0034(5) 0.065(3) Uani 1 1 d . U . . .
H88 H -0.196838 0.153927 1.016957 0.079 Uiso 1 1 calc R U . . .
C91 C 0.5517(6) 0.3613(6) 0.9836(5) 0.052(2) Uani 1 1 d . U . . .
C48 C 0.1303(3) 0.4743(3) 0.6715(2) 0.047(2) Uani 1 1 d G U . . .
H48 H 0.105674 0.507310 0.658274 0.056 Uiso 1 1 calc R U . . .
C93 C 0.1132(3) 0.4445(3) 0.7189(3) 0.052(3) Uani 1 1 d G U . . .
H93 H 0.077230 0.457711 0.737172 0.062 Uiso 1 1 calc R U . . .
C92 C 0.1501(3) 0.3949(3) 0.7389(3) 0.054(3) Uani 1 1 d G U . . .
H92 H 0.138601 0.375174 0.770504 0.065 Uiso 1 1 calc R U . . .
C86 C 0.2043(3) 0.3750(3) 0.7116(2) 0.049(2) Uani 1 1 d G U . . .
H86 H 0.228964 0.342020 0.724948 0.059 Uiso 1 1 calc R U . . .
C44 C 0.22127(19) 0.40464(19) 0.66405(17) 0.043(2) Uani 1 1 d G U . . .
C42 C 0.18443(19) 0.4543(2) 0.64408(18) 0.042(2) Uani 1 1 d G U . . .
C95 C 0.2015(3) 0.4839(3) 0.5967(2) 0.048(3) Uani 1 1 d G U . . .
H95 H 0.176937 0.516969 0.583346 0.058 Uiso 1 1 calc R U . . .
C83 C 0.2556(3) 0.4639(3) 0.5693(3) 0.046(2) Uani 1 1 d G U . . .
C94 C 0.2925(3) 0.4144(3) 0.5892(3) 0.042(2) Uani 1 1 d G U . . .
C82 C 0.2754(3) 0.3847(3) 0.6367(2) 0.041(2) Uani 1 1 d G U . . .
C4 C 0.2873(8) 0.5828(7) 0.4628(6) 0.063(3) Uani 1 1 d . U . . .
H4 H 0.280336 0.623266 0.449127 0.075 Uiso 1 1 calc R U . . .
C8 C 0.3246(7) 0.5419(6) 0.4405(5) 0.054(3) Uani 1 1 d . U . . .
C14 C 0.2587(8) 0.5613(7) 0.5085(6) 0.066(3) Uani 1 1 d . U . . .
H14 H 0.229846 0.585323 0.527935 0.079 Uiso 1 1 calc R U . . .
C28 C 0.3669(12) 0.6461(10) 0.2723(8) 0.152(5) Uani 1 1 d D U . . .
F58 F 0.3016(10) 0.6581(10) 0.2762(9) 0.209(9) Uani 1 1 d . U . . .
C5 C 0.3653(7) 0.5465(6) 0.3950(5) 0.054(3) Uani 1 1 d . U . . .
C17 C -0.1026(7) 0.1448(6) 1.0250(5) 0.056(3) Uani 1 1 d . U . . .
C90 C 0.0241(2) 0.2501(3) 0.8299(2) 0.039(2) Uani 1 1 d G U . . .
C18 C 0.0027(3) 0.2201(3) 0.8762(3) 0.0438(19) Uani 1 1 d G U . . .
C60 C -0.0570(3) 0.2354(3) 0.8971(3) 0.047(2) Uani 1 1 d G U . . .
C79 C -0.0954(3) 0.2806(3) 0.8719(3) 0.054(3) Uani 1 1 d G U . . .
H79 H -0.134994 0.290746 0.885790 0.065 Uiso 1 1 calc R U . . .
C56 C -0.0738(2) 0.3107(2) 0.8255(2) 0.053(3) Uani 1 1 d G U . . .
C78 C -0.0141(2) 0.29547(19) 0.80457(18) 0.045(2) Uani 1 1 d G U . . .
C7 C 0.0073(3) 0.3255(3) 0.7583(3) 0.053(2) Uani 1 1 d G U . . .
H7 H 0.046970 0.315347 0.744400 0.064 Uiso 1 1 calc R U . . .
C58 C -0.0309(3) 0.3708(3) 0.7330(3) 0.069(3) Uani 1 1 d G U . . .
H58 H -0.016631 0.390763 0.702316 0.083 Uiso 1 1 calc R U . . .
C76 C -0.0907(3) 0.3861(3) 0.7540(3) 0.070(3) Uani 1 1 d G U . . .
H76 H -0.116126 0.416155 0.737173 0.083 Uiso 1 1 calc R U . . .
C47 C -0.1121(3) 0.3560(3) 0.8003(3) 0.063(3) Uani 1 1 d G U . . .
H47 H -0.151756 0.366159 0.814261 0.075 Uiso 1 1 calc R U . . .
C40 C -0.1452(7) 0.2011(7) 0.9544(6) 0.064(3) Uani 1 1 d . U . . .
H40 H -0.176743 0.221201 0.934810 0.076 Uiso 1 1 calc R U . . .
C38 C 0.2137(6) 0.0778(6) 0.6365(6) 0.056(3) Uani 1 1 d . U . . .
H38 H 0.246568 0.054247 0.621684 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1545(6) 0.0822(6) 0.6158(5) 0.052(2) Uani 1 1 d . U . . .
C24 C 0.2189(6) 0.1144(6) 0.6848(5) 0.053(3) Uani 1 1 d . U . . .
H24 H 0.255248 0.116278 0.705605 0.064 Uiso 1 1 calc R U . . .
C2 C 0.1277(6) 0.0523(6) 0.5671(5) 0.047(2) Uani 1 1 d . U . . .
C43 C 0.0232(19) 0.0399(17) 0.2785(11) 0.087(9) Uani 0.5 1 d D U P A -1
H43A H 0.022631 0.017410 0.245433 0.130 Uiso 0.5 1 calc R U P A -1
H43B H 0.065976 0.052370 0.286664 0.130 Uiso 0.5 1 calc R U P A -1
H43C H -0.003092 0.076941 0.275926 0.130 Uiso 0.5 1 calc R U P A -1
C3 C -0.1837(10) 0.0784(11) 1.1972(8) 0.151(6) Uani 1 1 d D U . . .
F25 F 0.2557(5) -0.0227(7) 0.4592(5) 0.121(5) Uani 1 1 d D U . . .
C20 C 0.1711(8) 0.0283(8) 0.5302(7) 0.068(4) Uani 1 1 d . U . . .
H20 H 0.214386 0.028490 0.537683 0.082 Uiso 1 1 calc R U . . .
C22 C 0.1939(10) -0.0230(13) 0.4491(7) 0.148(5) Uani 1 1 d D U . . .
N101 N 0.500000 0.500000 1.1472(9) 0.049(4) Uani 1 4 d DS TU P . .
F16 F 0.4309(14) 0.7191(12) 0.3261(9) 0.261(10) Uani 1 1 d D U . . .
C19 C 0.521(2) 0.5576(15) 1.1771(14) 0.099(10) Uani 0.5 1 d D U P B -1
H19A H 0.537724 0.544716 1.210814 0.148 Uiso 0.5 1 d R U P B -1
H19B H 0.487594 0.588016 1.182474 0.148 Uiso 0.5 1 d R U P B -1
H19C H 0.554064 0.576386 1.156254 0.148 Uiso 0.5 1 d R U P B -1
F53 F -0.2460(7) 0.0664(11) 1.1691(6) 0.188(8) Uani 1 1 d D U . . .
C100 C 0.539(2) 0.461(2) 1.1113(11) 0.082(8) Uani 0.5 1 d D U P B -1
H10A H 0.582486 0.474696 1.108145 0.123 Uiso 0.5 1 d R U P B -1
H10B H 0.518806 0.463536 1.077335 0.123 Uiso 0.5 1 d R U P B -1
H10C H 0.538446 0.417526 1.123355 0.123 Uiso 0.5 1 d R U P B -1
F5 F 0.7265(11) 0.2681(13) 1.0296(7) 0.189(6) Uani 1 1 d . U . . .
C46 C 0.6975(13) 0.3034(11) 1.0667(11) 0.150(6) Uani 1 1 d D U . . .
F104 F -0.2137(17) 0.1076(14) 1.2920(9) 0.347(14) Uani 1 1 d D U . . .
F27 F 0.6724(11) 0.2775(12) 1.1040(7) 0.213(9) Uani 1 1 d . U . . .
F1 F 0.7577(9) 0.3422(11) 1.0692(9) 0.206(8) Uani 1 1 d D U . . .
C35 C 0.0573(14) -0.0135(14) 0.3538(12) 0.075(8) Uani 0.5 1 d D U P A -1
H35A H 0.067813 0.022186 0.375811 0.113 Uiso 0.5 1 d R U P A -1
H35B H 0.092643 -0.023244 0.331171 0.113 Uiso 0.5 1 d R U P A -1
H35C H 0.047833 -0.049514 0.375701 0.113 Uiso 0.5 1 d R U P A -1
C27 C 0.3805(6) 0.4423(5) 0.7151(5) 0.048(3) Uani 1 1 d . U . . .
H27A H 0.360315 0.462882 0.685607 0.073 Uiso 1 1 calc R U . . .
H27B H 0.422018 0.428125 0.704725 0.073 Uiso 1 1 calc R U . . .
H27C H 0.384219 0.471698 0.743995 0.073 Uiso 1 1 calc R U . . .
F70 F -0.3012(12) 0.1293(16) 1.2503(13) 0.301(13) Uani 1 1 d D U . . .
C901 C -0.2396(14) 0.1474(14) 1.2527(13) 0.266(9) Uani 1 1 d D U . . .
F2 F -0.1882(8) 0.0255(10) 1.2288(7) 0.204(9) Uani 1 1 d D U . . .
C12 C -0.1896(12) 0.1408(10) 1.2161(10) 0.217(7) Uani 1 1 d D U . . .
F45 F 0.3432(12) 0.7822(17) 0.3017(10) 0.324(13) Uani 1 1 d D U . . .
F86 F 0.4216(14) 0.8095(14) 0.2487(13) 0.314(13) Uani 1 1 d D U . . .
F26 F 0.4620(12) 0.6870(11) 0.2382(9) 0.241(11) Uani 1 1 d D U . . .
C21 C 0.4082(14) 0.7006(11) 0.2714(11) 0.220(7) Uani 1 1 d D U . . .
C16 C 0.3773(13) 0.7579(11) 0.2552(11) 0.275(9) Uani 1 1 d D U . . .
F161 F 0.3357(13) 0.7618(17) 0.2148(9) 0.340(13) Uani 1 1 d D U . . .
F11 F -0.1901(14) 0.2034(14) 1.1853(10) 0.248(10) Uani 1 1 d D U . . .
F39 F -0.1215(12) 0.1538(14) 1.2399(10) 0.255(11) Uani 1 1 d D U . . .
F90 F -0.2380(12) 0.2090(11) 1.2696(12) 0.319(13) Uani 1 1 d D U . . .
F4 F 0.1287(13) -0.1210(16) 0.4103(9) 0.253(10) Uani 1 1 d D U . . .
F54 F 0.1895(10) -0.1358(11) 0.4836(9) 0.212(9) Uani 1 1 d D U . . .
F3 F 0.1825(7) -0.0173(11) 0.3959(5) 0.160(6) Uani 1 1 d D U . . .
C77 C 0.1933(12) -0.0952(13) 0.4328(12) 0.211(7) Uani 1 1 d D U . . .
F85 F 0.2254(14) -0.1599(13) 0.3703(10) 0.342(14) Uani 1 1 d D U . . .
F99 F 0.3034(13) -0.1401(16) 0.4231(11) 0.290(12) Uani 1 1 d D U . . .
C81 C 0.2467(13) -0.1121(14) 0.4064(11) 0.263(9) Uani 1 1 d D U . . .
F66 F 0.2651(15) -0.0627(12) 0.3712(10) 0.334(14) Uani 1 1 d D U . . .
O1 O 0.500000 0.500000 0.7968(4) 0.034(2) Uani 1 4 d S T P . .
H1C H 0.457030 0.500000 0.809537 0.051 Uiso 0.25 1 d R U P C -1
H1B H 0.521490 0.462790 0.809537 0.051 Uiso 0.25 1 d R U P C -1
H1A H 0.521490 0.537210 0.809537 0.051 Uiso 0.25 1 d R U P C -1
O25 O 0.000000 0.000000 0.9721(5) 0.044(3) Uani 1 4 d S T P . .
H25C H -0.042970 0.000000 0.984796 0.066 Uiso 0.25 1 d R U P D -1
H25A H 0.021490 -0.037210 0.984796 0.066 Uiso 0.25 1 d R U P D -1
H25B H 0.021490 0.037210 0.984796 0.066 Uiso 0.25 1 d R U P D -1


_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
Yb01 O00F 2.285(7) . ?
Yb01 O00F 2.285(7) 2_665 ?
Yb01 O00F 2.285(7) 3_655 ?
Yb01 O00F 2.285(7) 4_565 ?
Yb01 O00K 2.304(7) 4_565 ?
Yb01 O00K 2.304(7) 3_655 ?
Yb01 O00K 2.304(7) 2_665 ?
Yb01 O00K 2.304(7) . ?
Yb02 O00T 2.298(8) 3 ?
Yb02 O00T 2.298(8) 4 ?
Yb02 O00T 2.298(8) 2 ?
Yb02 O00T 2.298(8) . ?
Yb02 O45 2.333(11) 4 ?
Yb02 O45 2.333(11) 3 ?
Yb02 O45 2.333(11) 2 ?
Yb02 O45 2.333(11) . ?
Yb03 O00G 2.315(9) . ?
Yb03 O00G 2.315(9) 4_565 ?
Yb03 O00G 2.315(9) 3_655 ?
Yb03 O00G 2.315(9) 2_665 ?
Yb03 O46 2.304(8) . ?
Yb03 O46 2.304(8) 3_655 ?
Yb03 O46 2.304(8) 4_565 ?
Yb03 O46 2.304(8) 2_665 ?
Yb00 O00H 2.279(8) 4 ?
Yb00 O00H 2.279(8) . ?
Yb00 O00H 2.279(8) 3 ?
Yb00 O00H 2.279(8) 2 ?
Yb00 O00J 2.309(7) 4 ?
Yb00 O00J 2.309(7) 3 ?
Yb00 O00J 2.309(7) 2 ?
Yb00 O00J 2.309(7) . ?
S006 C29 1.715(11) . ?
S006 C84 1.705(11) . ?
S008 C9 1.732(11) . ?
S008 C8 1.770(13) . ?
S00D C72 1.750(12) . ?
S00D C17 1.721(14) . ?
O00F C91 1.255(16) . ?
O00G C70 1.271(19) . ?
O00H C2 1.255(15) . ?
S00I C74 1.720(11) . ?
S00I C10 1.729(14) . ?
O00J C011 1.284(17) . ?
O00K C00X 1.258(12) . ?
C00L O45 1.29(2) . ?
C00L C69 1.33(2) . ?
C00L C3 1.49(2) . ?
N00M C43 1.43(2) . ?
N00M C35 1.53(2) . ?
O00Q C15 1.359(9) . ?
O00Q C27 1.419(14) . ?
C00R F00U 1.51(3) . ?
C00R C41 1.39(3) . ?
C00R F75 1.36(3) . ?
C00R C46 1.56(2) . ?
C00S H00A 0.9700 . ?
C00S H00B 0.9700 . ?
C00S H00C 0.9700 . ?
C00S O8 1.427(14) . ?
O00T C51 1.298(14) . ?
C00X C11 1.425(17) . ?
C00X C29 1.487(13) . ?
C011 C20 1.36(2) . ?
C011 C22 1.415(19) . ?
O2 C89 1.364(9) . ?
O2 C61 1.405(14) . ?
O3 C68 1.430(16) . ?
O3 C18 1.362(9) . ?
O8 C94 1.353(9) . ?
C9 C83 1.476(14) . ?
C9 C14 1.42(2) . ?
C11 H11 0.9400 . ?
C11 C91 1.445(19) . ?
F17 C28 1.57(2) . ?
C26 H26 0.9400 . ?
C26 C71 1.409(3) . ?
C26 C33 1.410(3) . ?
C71 C15 1.498(3) . ?
C71 C84 1.497(13) . ?
C15 C6 1.410(3) . ?
C6 C13 1.409(3) . ?
C6 C82 1.469(7) . ?
C13 C33 1.449(3) . ?
C13 C32 1.411(3) . ?
C33 C57 1.409(3) . ?
C57 H57 0.9400 . ?
C57 C87 1.409(3) . ?
C87 H87 0.9400 . ?
C87 C52 1.399(2) . ?
C52 H52 0.9400 . ?
C52 C32 1.410(3) . ?
C32 H32 0.9400 . ?
F28 C41 1.353(19) . ?
C29 C30 1.375(16) . ?
C30 H30 0.9400 . ?
C30 C55 1.378(17) . ?
C31 H31 0.9400 . ?
C31 C70 1.44(2) . ?
C31 C5 1.39(2) . ?
C41 F79 1.30(2) . ?
C41 C91 1.556(18) . ?
O46 C5 1.299(16) . ?
C49 H49 0.9400 . ?
C49 C50 1.413(3) . ?
C49 C96 1.411(3) . ?
C50 H50 0.9400 . ?
C50 C97 1.411(3) . ?
C97 H97 0.9400 . ?
C97 C23 1.413(3) . ?
C23 H23 0.9400 . ?
C23 C65 1.412(3) . ?
C65 C96 1.410(3) . ?
C65 C59 1.413(3) . ?
C96 C80 1.411(3) . ?
C80 C89 1.411(3) . ?
C80 C90 1.508(7) . ?
C89 C98 1.412(3) . ?
C98 C59 1.411(3) . ?
C98 C74 1.515(14) . ?
C59 H59 0.9400 . ?
C51 C69 1.392(19) . ?
C51 C17 1.492(18) . ?
C55 H55 0.9400 . ?
C55 C84 1.400(16) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69 0.9400 . ?
C70 C28 1.437(19) . ?
C72 C60 1.474(14) . ?
C72 C40 1.333(19) . ?
C74 C24 1.356(18) . ?
C88 H88 0.9400 . ?
C88 C17 1.34(2) . ?
C88 C40 1.506(19) . ?
C48 H48 0.9400 . ?
C48 C93 1.411(3) . ?
C48 C42 1.414(3) . ?
C93 H93 0.9400 . ?
C93 C92 1.410(3) . ?
C92 H92 0.9400 . ?
C92 C86 1.414(3) . ?
C86 H86 0.9400 . ?
C86 C44 1.413(3) . ?
C44 C42 1.410(3) . ?
C44 C82 1.412(3) . ?
C42 C95 1.411(3) . ?
C95 H95 0.9400 . ?
C95 C83 1.412(3) . ?
C83 C94 1.411(3) . ?
C94 C82 1.413(3) . ?
C4 H4 0.9400 . ?
C4 C8 1.31(2) . ?
C4 C14 1.39(2) . ?
C8 C5 1.450(18) . ?
C14 H14 0.9400 . ?
C28 F58 1.42(3) . ?
C28 C21 1.46(2) . ?
C90 C18 1.418(3) . ?
C90 C78 1.417(3) . ?
C18 C60 1.417(3) . ?
C60 C79 1.417(3) . ?
C79 H79 0.9400 . ?
C79 C56 1.420(3) . ?
C56 C78 1.417(3) . ?
C56 C47 1.418(3) . ?
C78 C7 1.416(3) . ?
C7 H7 0.9400 . ?
C7 C58 1.418(3) . ?
C58 H58 0.9400 . ?
C58 C76 1.418(3) . ?
C76 H76 0.9400 . ?
C76 C47 1.419(3) . ?
C47 H47 0.9400 . ?
C40 H40 0.9400 . ?
C38 H38 0.9400 . ?
C38 C10 1.370(18) . ?
C38 C24 1.461(18) . ?
C10 C2 1.505(18) . ?
C24 H24 0.9400 . ?
C2 C20 1.42(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C3 F53 1.53(2) . ?
C3 F2 1.39(2) . ?
C3 C12 1.42(2) . ?
F25 C22 1.34(2) . ?
C20 H20 0.9400 . ?
C22 F3 1.385(17) . ?
C22 C77 1.59(2) . ?
N101 C19 1.51(2) . ?
N101 C100 1.49(2) . ?
F16 C21 1.53(2) . ?
C19 H19A 0.9699 . ?
C19 H19B 0.9697 . ?
C19 H19C 0.9700 . ?
C100 H10A 0.9701 . ?
C100 H10B 0.9700 . ?
C100 H10C 0.9700 . ?
F5 C46 1.36(3) . ?
C46 F27 1.22(3) . ?
C46 F1 1.53(3) . ?
F104 C901 1.42(3) . ?
C35 H35A 0.9696 . ?
C35 H35B 0.9705 . ?
C35 H35C 0.9702 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
F70 C901 1.37(2) . ?
C901 C12 1.42(2) . ?
C901 F90 1.38(2) . ?
C12 F11 1.55(2) . ?
C12 F39 1.60(2) . ?
F45 C16 1.48(2) . ?
F86 C16 1.46(2) . ?
F26 C21 1.45(2) . ?
C21 C16 1.44(2) . ?
C16 F161 1.36(2) . ?
F4 C77 1.59(2) . ?
F54 C77 1.56(2) . ?
C77 C81 1.37(2) . ?
F85 C81 1.45(2) . ?
F99 C81 1.41(2) . ?
C81 F66 1.44(2) . ?
O1 H1C 0.9700 . ?
O1 H1B 0.9700 . ?
O1 H1A 0.9700 . ?
O25 H25C 0.9700 . ?
O25 H25A 0.9700 . ?
O25 H25B 0.9700 . ?

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
O00F Yb01 O00F 75.00(19) . 3_655 ?
O00F Yb01 O00F 118.8(4) 3_655 4_565 ?
O00F Yb01 O00F 75.00(19) . 4_565 ?
O00F Yb01 O00F 118.8(4) . 2_665 ?
O00F Yb01 O00F 75.00(18) 3_655 2_665 ?
O00F Yb01 O00F 75.00(19) 2_665 4_565 ?
O00F Yb01 O00K 75.3(3) 2_665 2_665 ?
O00F Yb01 O00K 144.5(3) 2_665 . ?
O00F Yb01 O00K 75.3(3) . . ?
O00F Yb01 O00K 78.5(3) . 3_655 ?
O00F Yb01 O00K 78.5(3) 3_655 2_665 ?
O00F Yb01 O00K 139.6(3) 2_665 3_655 ?
O00F Yb01 O00K 139.6(3) 4_565 2_665 ?
O00F Yb01 O00K 139.6(3) . 4_565 ?
O00F Yb01 O00K 75.3(3) 3_655 3_655 ?
O00F Yb01 O00K 144.5(3) 3_655 4_565 ?
O00F Yb01 O00K 144.5(3) 4_565 3_655 ?
O00F Yb01 O00K 78.5(3) 2_665 4_565 ?
O00F Yb01 O00K 139.6(3) 3_655 . ?
O00F Yb01 O00K 75.3(3) 4_565 4_565 ?
O00F Yb01 O00K 144.5(3) . 2_665 ?
O00F Yb01 O00K 78.5(3) 4_565 . ?
O00K Yb01 O00K 113.1(4) 4_565 3_655 ?
O00K Yb01 O00K 72.29(17) 4_565 2_665 ?
O00K Yb01 O00K 113.1(4) 2_665 . ?
O00K Yb01 O00K 72.29(17) 2_665 3_655 ?
O00K Yb01 O00K 72.29(17) 4_565 . ?
O00K Yb01 O00K 72.29(17) 3_655 . ?
O00T Yb02 O00T 113.6(4) 3 4 ?
O00T Yb02 O00T 72.6(2) 3 . ?
O00T Yb02 O00T 113.6(4) 2 . ?
O00T Yb02 O00T 72.6(2) 2 4 ?
O00T Yb02 O00T 72.6(2) 3 2 ?
O00T Yb02 O00T 72.6(2) 4 . ?
O00T Yb02 O45 145.3(4) 2 . ?
O00T Yb02 O45 78.7(4) 2 3 ?
O00T Yb02 O45 78.7(4) 4 2 ?
O00T Yb02 O45 74.5(4) . . ?
O00T Yb02 O45 138.6(4) . 3 ?
O00T Yb02 O45 74.5(4) 4 4 ?
O00T Yb02 O45 74.5(4) 3 3 ?
O00T Yb02 O45 78.7(4) . 4 ?
O00T Yb02 O45 145.3(4) 4 3 ?
O00T Yb02 O45 138.6(4) 3 2 ?
O00T Yb02 O45 78.7(4) 3 . ?
O00T Yb02 O45 74.5(4) 2 2 ?
O00T Yb02 O45 138.6(4) 4 . ?
O00T Yb02 O45 145.3(4) 3 4 ?
O00T Yb02 O45 138.6(4) 2 4 ?
O00T Yb02 O45 145.3(4) . 2 ?
O45 Yb02 O45 75.1(2) 4 2 ?
O45 Yb02 O45 119.2(6) 2 . ?
O45 Yb02 O45 75.1(3) 4 . ?
O45 Yb02 O45 119.2(6) 4 3 ?
O45 Yb02 O45 75.1(3) 2 3 ?
O45 Yb02 O45 75.1(2) 3 . ?
O00G Yb03 O00G 119.8(4) 3_655 4_565 ?
O00G Yb03 O00G 75.42(18) . 3_655 ?
O00G Yb03 O00G 75.42(18) 3_655 2_665 ?
O00G Yb03 O00G 75.42(18) 4_565 2_665 ?
O00G Yb03 O00G 75.42(18) . 4_565 ?
O00G Yb03 O00G 119.8(4) . 2_665 ?
O46 Yb03 O00G 145.6(5) 2_665 . ?
O46 Yb03 O00G 74.8(4) 4_565 4_565 ?
O46 Yb03 O00G 145.5(5) 3_655 4_565 ?
O46 Yb03 O00G 138.4(5) 3_655 . ?
O46 Yb03 O00G 79.3(4) 2_665 4_565 ?
O46 Yb03 O00G 138.4(5) 4_565 2_665 ?
O46 Yb03 O00G 79.3(4) 4_565 . ?
O46 Yb03 O00G 138.4(5) . 4_565 ?
O46 Yb03 O00G 145.5(5) . 2_665 ?
O46 Yb03 O00G 79.3(4) . 3_655 ?
O46 Yb03 O00G 74.8(4) 2_665 2_665 ?
O46 Yb03 O00G 79.3(4) 3_655 2_665 ?
O46 Yb03 O00G 74.8(4) . . ?
O46 Yb03 O00G 138.4(5) 2_665 3_655 ?
O46 Yb03 O00G 74.8(4) 3_655 3_655 ?
O46 Yb03 O00G 145.5(5) 4_565 3_655 ?
O46 Yb03 O46 71.68(19) . 3_655 ?
O46 Yb03 O46 71.68(19) 4_565 2_665 ?
O46 Yb03 O46 111.8(4) . 2_665 ?
O46 Yb03 O46 111.8(4) 4_565 3_655 ?
O46 Yb03 O46 71.68(19) 2_665 3_655 ?
O46 Yb03 O46 71.68(19) . 4_565 ?
O00H Yb00 O00H 72.01(19) 3 2 ?
O00H Yb00 O00H 112.5(4) 2 . ?
O00H Yb00 O00H 72.01(19) 3 . ?
O00H Yb00 O00H 112.5(4) 3 4 ?
O00H Yb00 O00H 72.01(19) 2 4 ?
O00H Yb00 O00H 72.01(19) 4 . ?
O00H Yb00 O00J 74.4(4) 4 4 ?
O00H Yb00 O00J 79.8(4) . 3 ?
O00H Yb00 O00J 137.8(5) 2 3 ?
O00H Yb00 O00J 74.4(4) 2 2 ?
O00H Yb00 O00J 79.8(4) 2 4 ?
O00H Yb00 O00J 146.3(5) . 2 ?
O00H Yb00 O00J 79.8(4) 3 2 ?
O00H Yb00 O00J 137.8(5) 3 . ?
O00H Yb00 O00J 137.8(5) 4 2 ?
O00H Yb00 O00J 146.3(5) 2 . ?
O00H Yb00 O00J 74.4(4) 3 3 ?
O00H Yb00 O00J 79.8(4) 4 . ?
O00H Yb00 O00J 146.3(5) 4 3 ?
O00H Yb00 O00J 74.4(4) . . ?
O00H Yb00 O00J 146.3(5) 3 4 ?
O00H Yb00 O00J 137.8(5) . 4 ?
O00J Yb00 O00J 75.10(18) 4 2 ?
O00J Yb00 O00J 119.1(4) . 2 ?
O00J Yb00 O00J 119.1(4) 4 3 ?
O00J Yb00 O00J 75.10(18) 2 3 ?
O00J Yb00 O00J 75.10(18) . 3 ?
O00J Yb00 O00J 75.10(18) . 4 ?
C84 S006 C29 91.0(5) . . ?
C9 S008 C8 91.1(7) . . ?
C17 S00D C72 90.3(6) . . ?
C91 O00F Yb01 130.5(7) . . ?
C70 O00G Yb03 131.5(8) . . ?
C2 O00H Yb00 131.3(9) . . ?
C74 S00I C10 90.8(6) . . ?
C011 O00J Yb00 129.7(7) . . ?
C00X O00K Yb01 133.1(7) . . ?
O45 C00L C69 127.8(14) . . ?
O45 C00L C3 112.9(16) . . ?
C69 C00L C3 118.4(17) . . ?
C43 N00M C35 105(2) . . ?
C15 O00Q C27 115.5(7) . . ?
F00U C00R C46 109.9(18) . . ?
C41 C00R F00U 108.6(14) . . ?
C41 C00R C46 120(2) . . ?
F75 C00R F00U 98(2) . . ?
F75 C00R C41 113.9(17) . . ?
F75 C00R C46 104.7(14) . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
O8 C00S H00A 109.5 . . ?
O8 C00S H00B 109.5 . . ?
O8 C00S H00C 109.5 . . ?
C51 O00T Yb02 132.1(9) . . ?
O00K C00X C11 125.8(10) . . ?
O00K C00X C29 116.5(9) . . ?
C11 C00X C29 117.6(9) . . ?
O00J C011 C20 129.5(13) . . ?
O00J C011 C22 111.6(16) . . ?
C20 C011 C22 118.5(15) . . ?
C89 O2 C61 117.3(8) . . ?
C18 O3 C68 113.7(9) . . ?
C94 O8 C00S 116.5(8) . . ?
C83 C9 S008 124.2(10) . . ?
C14 C9 S008 108.9(10) . . ?
C14 C9 C83 126.9(10) . . ?
C00X C11 H11 120.5 . . ?
C00X C11 C91 119.1(11) . . ?
C91 C11 H11 120.5 . . ?
C71 C26 H26 120.0 . . ?
C71 C26 C33 120.0 . . ?
C33 C26 H26 120.0 . . ?
C26 C71 C15 118.6 . . ?
C26 C71 C84 120.1(5) . . ?
C84 C71 C15 121.2(5) . . ?
O00Q C15 C71 115.7(4) . . ?
O00Q C15 C6 123.9(4) . . ?
C6 C15 C71 120.2 . . ?
C15 C6 C82 115.5(4) . . ?
C13 C6 C15 119.9 . . ?
C13 C6 C82 124.6(4) . . ?
C6 C13 C33 119.9 . . ?
C6 C13 C32 120.0 . . ?
C32 C13 C33 120.0 . . ?
C26 C33 C13 121.2 . . ?
C57 C33 C26 120.0 . . ?
C57 C33 C13 118.7 . . ?
C33 C57 H57 120.0 . . ?
C87 C57 C33 120.0 . . ?
C87 C57 H57 120.0 . . ?
C57 C87 H87 119.3 . . ?
C52 C87 C57 121.4 . . ?
C52 C87 H87 119.3 . . ?
C87 C52 H52 120.2 . . ?
C87 C52 C32 119.7 . . ?
C32 C52 H52 120.2 . . ?
C13 C32 H32 120.0 . . ?
C52 C32 C13 120.1 . . ?
C52 C32 H32 120.0 . . ?
C00X C29 S006 117.6(8) . . ?
C30 C29 S006 112.3(8) . . ?
C30 C29 C00X 130.1(10) . . ?
C29 C30 H30 123.6 . . ?
C29 C30 C55 112.7(11) . . ?
C55 C30 H30 123.6 . . ?
C70 C31 H31 118.0 . . ?
C5 C31 H31 118.0 . . ?
C5 C31 C70 123.9(16) . . ?
C00R C41 C91 116.5(18) . . ?
F28 C41 C00R 105.3(16) . . ?
F28 C41 C91 113.1(12) . . ?
F79 C41 C00R 103.2(15) . . ?
F79 C41 F28 110.1(17) . . ?
F79 C41 C91 108.2(13) . . ?
C00L O45 Yb02 128.9(10) . . ?
C5 O46 Yb03 133.9(9) . . ?
C50 C49 H49 120.0 . . ?
C96 C49 H49 120.0 . . ?
C96 C49 C50 119.9 . . ?
C49 C50 H50 120.0 . . ?
C97 C50 C49 120.0 . . ?
C97 C50 H50 120.0 . . ?
C50 C97 H97 120.0 . . ?
C50 C97 C23 119.9 . . ?
C23 C97 H97 120.0 . . ?
C97 C23 H23 120.0 . . ?
C65 C23 C97 120.0 . . ?
C65 C23 H23 120.0 . . ?
C23 C65 C59 120.0 . . ?
C96 C65 C23 120.0 . . ?
C96 C65 C59 120.0 . . ?
C65 C96 C49 120.1 . . ?
C65 C96 C80 120.0 . . ?
C80 C96 C49 119.9 . . ?
C96 C80 C90 123.7(4) . . ?
C89 C80 C96 120.0 . . ?
C89 C80 C90 116.3(4) . . ?
O2 C89 C80 122.2(5) . . ?
O2 C89 C98 117.0(5) . . ?
C80 C89 C98 120.0 . . ?
C89 C98 C74 123.6(5) . . ?
C59 C98 C89 120.0 . . ?
C59 C98 C74 116.4(5) . . ?
C65 C59 H59 120.0 . . ?
C98 C59 C65 119.9 . . ?
C98 C59 H59 120.0 . . ?
O00T C51 C69 122.5(12) . . ?
O00T C51 C17 114.6(11) . . ?
C69 C51 C17 122.7(11) . . ?
C30 C55 H55 123.9 . . ?
C30 C55 C84 112.2(10) . . ?
C84 C55 H55 123.9 . . ?
O2 C61 H61A 109.5 . . ?
O2 C61 H61B 109.5 . . ?
O2 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O3 C68 H68A 109.5 . . ?
O3 C68 H68B 109.5 . . ?
O3 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C00L C69 C51 126.4(14) . . ?
C00L C69 H69 116.8 . . ?
C51 C69 H69 116.8 . . ?
O00G C70 C31 125.5(14) . . ?
O00G C70 C28 114.7(16) . . ?
C28 C70 C31 119.8(17) . . ?
C60 C72 S00D 121.9(8) . . ?
C40 C72 S00D 113.4(10) . . ?
C40 C72 C60 124.6(11) . . ?
C98 C74 S00I 122.0(8) . . ?
C24 C74 S00I 113.4(9) . . ?
C24 C74 C98 124.4(10) . . ?
C71 C84 S006 124.9(7) . . ?
C55 C84 S006 111.8(8) . . ?
C55 C84 C71 123.3(9) . . ?
C17 C88 H88 124.6 . . ?
C17 C88 C40 110.9(14) . . ?
C40 C88 H88 124.6 . . ?
O00F C91 C11 130.2(11) . . ?
O00F C91 C41 114.2(11) . . ?
C11 C91 C41 115.6(12) . . ?
C93 C48 H48 120.1 . . ?
C93 C48 C42 119.9 . . ?
C42 C48 H48 120.1 . . ?
C48 C93 H93 119.9 . . ?
C92 C93 C48 120.2 . . ?
C92 C93 H93 119.9 . . ?
C93 C92 H92 120.0 . . ?
C93 C92 C86 120.0 . . ?
C86 C92 H92 120.0 . . ?
C92 C86 H86 120.1 . . ?
C44 C86 C92 119.8 . . ?
C44 C86 H86 120.1 . . ?
C42 C44 C86 120.1 . . ?
C42 C44 C82 120.0 . . ?
C82 C44 C86 119.8 . . ?
C44 C42 C48 120.0 . . ?
C44 C42 C95 120.0 . . ?
C95 C42 C48 120.0 . . ?
C42 C95 H95 120.0 . . ?
C42 C95 C83 119.9 . . ?
C83 C95 H95 120.0 . . ?
C95 C83 C9 119.5(6) . . ?
C94 C83 C9 120.0(6) . . ?
C94 C83 C95 120.1 . . ?
O8 C94 C83 119.2(5) . . ?
O8 C94 C82 120.4(5) . . ?
C83 C94 C82 120.0 . . ?
C44 C82 C6 122.1(4) . . ?
C44 C82 C94 119.9 . . ?
C94 C82 C6 117.8(4) . . ?
C8 C4 H4 122.9 . . ?
C8 C4 C14 114.2(13) . . ?
C14 C4 H4 122.9 . . ?
C4 C8 S008 111.9(10) . . ?
C4 C8 C5 131.7(13) . . ?
C5 C8 S008 116.1(10) . . ?
C9 C14 H14 123.1 . . ?
C4 C14 C9 113.7(12) . . ?
C4 C14 H14 123.1 . . ?
C70 C28 F17 110.2(16) . . ?
C70 C28 C21 111(2) . . ?
F58 C28 F17 91.8(17) . . ?
F58 C28 C70 112(2) . . ?
F58 C28 C21 117(2) . . ?
C21 C28 F17 113.1(19) . . ?
C31 C5 C8 119.0(13) . . ?
O46 C5 C31 123.3(13) . . ?
O46 C5 C8 117.6(11) . . ?
C51 C17 S00D 117.9(10) . . ?
C88 C17 S00D 114.2(11) . . ?
C88 C17 C51 127.6(13) . . ?
C18 C90 C80 118.8(4) . . ?
C78 C90 C80 121.0(4) . . ?
C78 C90 C18 120.1 . . ?
O3 C18 C90 120.1(5) . . ?
O3 C18 C60 118.6(5) . . ?
C60 C18 C90 119.9 . . ?
C18 C60 C72 122.5(6) . . ?
C79 C60 C72 117.2(6) . . ?
C79 C60 C18 120.1 . . ?
C60 C79 H79 120.0 . . ?
C60 C79 C56 119.9 . . ?
C56 C79 H79 120.0 . . ?
C78 C56 C79 120.0 . . ?
C78 C56 C47 120.1 . . ?
C47 C56 C79 119.9 . . ?
C56 C78 C90 120.0 . . ?
C7 C78 C90 120.1 . . ?
C7 C78 C56 120.0 . . ?
C78 C7 H7 120.0 . . ?
C78 C7 C58 120.1 . . ?
C58 C7 H7 120.0 . . ?
C7 C58 H58 120.0 . . ?
C7 C58 C76 120.0 . . ?
C76 C58 H58 120.0 . . ?
C58 C76 H76 120.0 . . ?
C58 C76 C47 119.9 . . ?
C47 C76 H76 120.0 . . ?
C56 C47 C76 120.0 . . ?
C56 C47 H47 120.0 . . ?
C76 C47 H47 120.0 . . ?
C72 C40 C88 111.0(12) . . ?
C72 C40 H40 124.5 . . ?
C88 C40 H40 124.5 . . ?
C10 C38 H38 124.5 . . ?
C10 C38 C24 111.0(12) . . ?
C24 C38 H38 124.5 . . ?
C38 C10 S00I 113.0(10) . . ?
C38 C10 C2 129.6(12) . . ?
C2 C10 S00I 117.4(10) . . ?
C74 C24 C38 111.8(11) . . ?
C74 C24 H24 124.1 . . ?
C38 C24 H24 124.1 . . ?
O00H C2 C10 115.2(11) . . ?
O00H C2 C20 127.5(13) . . ?
C20 C2 C10 117.0(12) . . ?
N00M C43 H43A 109.5 . . ?
N00M C43 H43B 109.5 . . ?
N00M C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C00L C3 F53 105.2(15) . . ?
F2 C3 C00L 110.0(17) . . ?
F2 C3 F53 94.5(16) . . ?
F2 C3 C12 123.9(17) . . ?
C12 C3 C00L 115.1(19) . . ?
C12 C3 F53 103.8(17) . . ?
C011 C20 C2 119.7(15) . . ?
C011 C20 H20 120.1 . . ?
C2 C20 H20 120.1 . . ?
C011 C22 C77 124(2) . . ?
F25 C22 C011 121.8(17) . . ?
F25 C22 F3 111.1(18) . . ?
F25 C22 C77 93.6(17) . . ?
F3 C22 C011 117.1(16) . . ?
F3 C22 C77 80.1(18) . . ?
C100 N101 C19 127(3) . . ?
N101 C19 H19A 109.1 . . ?
N101 C19 H19B 113.4 . . ?
N101 C19 H19C 105.7 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N101 C100 H10A 114.2 . . ?
N101 C100 H10B 105.1 . . ?
N101 C100 H10C 109.0 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
F5 C46 C00R 105.5(19) . . ?
F5 C46 F1 87(2) . . ?
F27 C46 C00R 111(2) . . ?
F27 C46 F5 119(3) . . ?
F27 C46 F1 125(3) . . ?
F1 C46 C00R 104.3(19) . . ?
N00M C35 H35A 111.8 . . ?
N00M C35 H35B 108.3 . . ?
N00M C35 H35C 108.3 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O00Q C27 H27A 109.5 . . ?
O00Q C27 H27B 109.5 . . ?
O00Q C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F70 C901 F104 104(2) . . ?
F70 C901 C12 131(3) . . ?
F70 C901 F90 108(2) . . ?
C12 C901 F104 96.4(18) . . ?
F90 C901 F104 110(2) . . ?
F90 C901 C12 106(2) . . ?
C3 C12 C901 112.4(17) . . ?
C3 C12 F11 129(2) . . ?
C3 C12 F39 102.3(16) . . ?
C901 C12 F11 104(2) . . ?
C901 C12 F39 114(2) . . ?
F11 C12 F39 92.8(19) . . ?
C28 C21 F16 112.5(19) . . ?
F26 C21 C28 108.9(19) . . ?
F26 C21 F16 110(2) . . ?
C16 C21 C28 113.6(19) . . ?
C16 C21 F16 100.8(16) . . ?
C16 C21 F26 111.1(19) . . ?
F86 C16 F45 98.3(19) . . ?
C21 C16 F45 106.8(18) . . ?
C21 C16 F86 112(2) . . ?
F161 C16 F45 105(2) . . ?
F161 C16 F86 107(2) . . ?
F161 C16 C21 124(2) . . ?
F4 C77 C22 116(2) . . ?
F54 C77 C22 109(2) . . ?
F54 C77 F4 93.7(17) . . ?
C81 C77 C22 112.0(18) . . ?
C81 C77 F4 117(2) . . ?
C81 C77 F54 107.9(19) . . ?
C77 C81 F85 104(2) . . ?
C77 C81 F99 132(2) . . ?
C77 C81 F66 110(2) . . ?
F99 C81 F85 99.4(18) . . ?
F99 C81 F66 105(2) . . ?
F66 C81 F85 102(2) . . ?
H1C O1 H1B 109.5 . . ?
H1C O1 H1A 109.5 . . ?
H1B O1 H1A 109.5 . . ?
H25C O25 H25A 109.5 . . ?
H25C O25 H25B 109.5 . . ?
H25A O25 H25B 109.5 . . ?

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
Yb01 O00F C91 C11 -14(2) . . . . ?
Yb01 O00F C91 C41 166.9(10) . . . . ?
Yb01 O00K C00X C11 23.1(18) . . . . ?
Yb01 O00K C00X C29 -160.4(7) . . . . ?
Yb02 O00T C51 C69 24(2) . . . . ?
Yb02 O00T C51 C17 -161.4(9) . . . . ?
Yb03 O00G C70 C31 -16(4) . . . . ?
Yb03 O00G C70 C28 165.3(15) . . . . ?
Yb03 O46 C5 C31 11(2) . . . . ?
Yb03 O46 C5 C8 -165.1(9) . . . . ?
Yb00 O00H C2 C10 -160.8(8) . . . . ?
Yb00 O00H C2 C20 25(2) . . . . ?
Yb00 O00J C011 C20 -17(4) . . . . ?
Yb00 O00J C011 C22 156.0(16) . . . . ?
S006 C29 C30 C55 -0.4(14) . . . . ?
S008 C9 C83 C95 -165.8(6) . . . . ?
S008 C9 C83 C94 21.1(12) . . . . ?
S008 C9 C14 C4 1.0(17) . . . . ?
S008 C8 C5 C31 171.9(13) . . . . ?
S008 C8 C5 O46 -11.9(17) . . . . ?
S00D C72 C60 C18 24.6(12) . . . . ?
S00D C72 C60 C79 -160.4(6) . . . . ?
S00D C72 C40 C88 -3.4(17) . . . . ?
O00G C70 C28 F17 47(3) . . . . ?
O00G C70 C28 F58 148(2) . . . . ?
O00G C70 C28 C21 -80(3) . . . . ?
O00H C2 C20 C011 -1(3) . . . . ?
S00I C74 C24 C38 2.9(14) . . . . ?
S00I C10 C2 O00H -11.8(15) . . . . ?
S00I C10 C2 C20 162.9(11) . . . . ?
O00J C011 C20 C2 -3(4) . . . . ?
O00J C011 C22 F25 -179(2) . . . . ?
O00J C011 C22 F3 38(3) . . . . ?
O00J C011 C22 C77 -58(3) . . . . ?
O00K C00X C11 C91 -2(2) . . . . ?
O00K C00X C29 S006 -13.6(14) . . . . ?
O00K C00X C29 C30 163.9(12) . . . . ?
C00L C3 C12 C901 177(2) . . . . ?
C00L C3 C12 F11 44(3) . . . . ?
C00L C3 C12 F39 -60(2) . . . . ?
O00Q C15 C6 C13 -172.5(6) . . . . ?
O00Q C15 C6 C82 7.6(6) . . . . ?
C00R C41 C91 O00F -62.1(19) . . . . ?
C00R C41 C91 C11 118.9(16) . . . . ?
C00S O8 C94 C83 108.7(8) . . . . ?
C00S O8 C94 C82 -78.6(9) . . . . ?
O00T C51 C69 C00L 0(3) . . . . ?
O00T C51 C17 S00D -9.4(17) . . . . ?
O00T C51 C17 C88 164.2(15) . . . . ?
F00U C00R C41 F28 86.0(18) . . . . ?
F00U C00R C41 F79 -158.5(15) . . . . ?
F00U C00R C41 C91 -40(2) . . . . ?
F00U C00R C46 F5 -42(3) . . . . ?
F00U C00R C46 F27 -173(2) . . . . ?
F00U C00R C46 F1 49(2) . . . . ?
C00X C11 C91 O00F -2(2) . . . . ?
C00X C11 C91 C41 176.5(13) . . . . ?
C00X C29 C30 C55 -178.0(12) . . . . ?
C011 C22 C77 F4 53(3) . . . . ?
C011 C22 C77 F54 -51(3) . . . . ?
C011 C22 C77 C81 -170(2) . . . . ?
O2 C89 C98 C59 170.2(6) . . . . ?
O2 C89 C98 C74 -10.9(8) . . . . ?
O3 C18 C60 C72 -18.4(9) . . . . ?
O3 C18 C60 C79 166.7(6) . . . . ?
O8 C94 C82 C6 2.4(6) . . . . ?
O8 C94 C82 C44 -172.6(6) . . . . ?
C9 S008 C8 C4 3.9(13) . . . . ?
C9 S008 C8 C5 177.2(11) . . . . ?
C9 C83 C94 O8 -14.2(8) . . . . ?
C9 C83 C94 C82 173.0(8) . . . . ?
C11 C00X C29 S006 163.2(9) . . . . ?
C11 C00X C29 C30 -19.3(19) . . . . ?
F17 C28 C21 F16 -163.5(19) . . . . ?
F17 C28 C21 F26 -42(2) . . . . ?
F17 C28 C21 C16 83(2) . . . . ?
C26 C71 C15 O00Q 173.4(5) . . . . ?
C26 C71 C15 C6 -2.1 . . . . ?
C26 C71 C84 S006 -163.0(6) . . . . ?
C26 C71 C84 C55 16.3(14) . . . . ?
C26 C33 C57 C87 179.9 . . . . ?
C71 C26 C33 C13 -2.0 . . . . ?
C71 C26 C33 C57 179.9 . . . . ?
C71 C15 C6 C13 2.6 . . . . ?
C71 C15 C6 C82 -177.3(5) . . . . ?
C15 C71 C84 S006 15.3(11) . . . . ?
C15 C71 C84 C55 -165.4(9) . . . . ?
C15 C6 C13 C33 -2.8 . . . . ?
C15 C6 C13 C32 -180.0 . . . . ?
C15 C6 C82 C44 -71.6(4) . . . . ?
C15 C6 C82 C94 113.5(3) . . . . ?
C6 C13 C33 C26 2.5 . . . . ?
C6 C13 C33 C57 -179.3 . . . . ?
C6 C13 C32 C52 179.9 . . . . ?
C13 C6 C82 C44 108.5(4) . . . . ?
C13 C6 C82 C94 -66.4(5) . . . . ?
C13 C33 C57 C87 1.7 . . . . ?
C33 C26 C71 C15 1.7 . . . . ?
C33 C26 C71 C84 -179.9(7) . . . . ?
C33 C13 C32 C52 2.7 . . . . ?
C33 C57 C87 C52 -1.8 . . . . ?
C57 C87 C52 C32 2.2 . . . . ?
C87 C52 C32 C13 -2.7 . . . . ?
C32 C13 C33 C26 179.7 . . . . ?
C32 C13 C33 C57 -2.1 . . . . ?
F28 C41 C91 O00F 175.6(15) . . . . ?
F28 C41 C91 C11 -3(2) . . . . ?
C29 S006 C84 C71 -179.3(9) . . . . ?
C29 S006 C84 C55 1.3(10) . . . . ?
C29 C00X C11 C91 -178.4(11) . . . . ?
C29 C30 C55 C84 1.4(16) . . . . ?
C30 C55 C84 S006 -1.8(15) . . . . ?
C30 C55 C84 C71 178.8(10) . . . . ?
C31 C70 C28 F17 -132(2) . . . . ?
C31 C70 C28 F58 -31(3) . . . . ?
C31 C70 C28 C21 101(3) . . . . ?
C41 C00R C46 F5 85(3) . . . . ?
C41 C00R C46 F27 -46(3) . . . . ?
C41 C00R C46 F1 175.6(19) . . . . ?
O45 C00L C69 C51 -2(4) . . . . ?
O45 C00L C3 F53 -138.5(19) . . . . ?
O45 C00L C3 F2 -38(3) . . . . ?
O45 C00L C3 C12 108(2) . . . . ?
C49 C50 C97 C23 0.0 . . . . ?
C49 C96 C80 C89 -180.0 . . . . ?
C49 C96 C80 C90 1.7(6) . . . . ?
C50 C49 C96 C65 0.1 . . . . ?
C50 C49 C96 C80 180.0 . . . . ?
C50 C97 C23 C65 0.0 . . . . ?
C97 C23 C65 C96 0.0 . . . . ?
C97 C23 C65 C59 -180.0 . . . . ?
C23 C65 C96 C49 -0.1 . . . . ?
C23 C65 C96 C80 -180.0 . . . . ?
C23 C65 C59 C98 -180.0 . . . . ?
C65 C96 C80 C89 0.0 . . . . ?
C65 C96 C80 C90 -178.4(6) . . . . ?
C96 C49 C50 C97 -0.1 . . . . ?
C96 C65 C59 C98 0.0 . . . . ?
C96 C80 C89 O2 -169.6(6) . . . . ?
C96 C80 C89 C98 0.0 . . . . ?
C96 C80 C90 C18 -73.6(5) . . . . ?
C96 C80 C90 C78 101.5(5) . . . . ?
C80 C89 C98 C59 0.0 . . . . ?
C80 C89 C98 C74 178.9(7) . . . . ?
C80 C90 C18 O3 8.7(6) . . . . ?
C80 C90 C18 C60 175.2(5) . . . . ?
C80 C90 C78 C56 -175.2(6) . . . . ?
C80 C90 C78 C7 4.9(6) . . . . ?
C89 C80 C90 C18 108.0(4) . . . . ?
C89 C80 C90 C78 -76.9(4) . . . . ?
C89 C98 C59 C65 0.0 . . . . ?
C89 C98 C74 S00I 18.4(10) . . . . ?
C89 C98 C74 C24 -156.6(10) . . . . ?
C98 C74 C24 C38 178.3(10) . . . . ?
C59 C65 C96 C49 180.0 . . . . ?
C59 C65 C96 C80 0.0 . . . . ?
C59 C98 C74 S00I -162.6(5) . . . . ?
C59 C98 C74 C24 22.4(13) . . . . ?
C61 O2 C89 C80 -82.1(9) . . . . ?
C61 O2 C89 C98 107.9(9) . . . . ?
C68 O3 C18 C90 -83.3(9) . . . . ?
C68 O3 C18 C60 110.1(8) . . . . ?
C69 C00L O45 Yb02 -18(3) . . . . ?
C69 C00L C3 F53 51(3) . . . . ?
C69 C00L C3 F2 152(2) . . . . ?
C69 C00L C3 C12 -63(3) . . . . ?
C69 C51 C17 S00D 165.2(13) . . . . ?
C69 C51 C17 C88 -21(3) . . . . ?
C70 C31 C5 O46 14(3) . . . . ?
C70 C31 C5 C8 -170.4(19) . . . . ?
C70 C28 C21 F16 -39(3) . . . . ?
C70 C28 C21 F26 83(2) . . . . ?
C70 C28 C21 C16 -152(2) . . . . ?
C72 S00D C17 C51 176.9(11) . . . . ?
C72 S00D C17 C88 2.5(13) . . . . ?
C72 C60 C79 C56 -175.2(7) . . . . ?
C74 S00I C10 C38 0.7(11) . . . . ?
C74 S00I C10 C2 -179.1(10) . . . . ?
C74 C98 C59 C65 -179.0(6) . . . . ?
F75 C00R C41 F28 -165.8(17) . . . . ?
F75 C00R C41 F79 -50(2) . . . . ?
F75 C00R C41 C91 68(2) . . . . ?
F75 C00R C46 F5 -146(3) . . . . ?
F75 C00R C46 F27 83(3) . . . . ?
F75 C00R C46 F1 -55(3) . . . . ?
F79 C41 C91 O00F 53(2) . . . . ?
F79 C41 C91 C11 -125.6(15) . . . . ?
C84 S006 C29 C00X 177.4(9) . . . . ?
C84 S006 C29 C30 -0.6(10) . . . . ?
C84 C71 C15 O00Q -4.9(7) . . . . ?
C84 C71 C15 C6 179.6(7) . . . . ?
C48 C93 C92 C86 0.0 . . . . ?
C48 C42 C95 C83 180.0 . . . . ?
C93 C48 C42 C44 0.0 . . . . ?
C93 C48 C42 C95 179.9 . . . . ?
C93 C92 C86 C44 -0.2 . . . . ?
C92 C86 C44 C42 0.3 . . . . ?
C92 C86 C44 C82 -180.0 . . . . ?
C86 C44 C42 C48 -0.2 . . . . ?
C86 C44 C42 C95 179.9 . . . . ?
C86 C44 C82 C6 5.3(5) . . . . ?
C86 C44 C82 C94 -179.9 . . . . ?
C44 C42 C95 C83 -0.1 . . . . ?
C42 C48 C93 C92 0.1 . . . . ?
C42 C44 C82 C6 -175.0(5) . . . . ?
C42 C44 C82 C94 -0.1 . . . . ?
C42 C95 C83 C9 -173.0(8) . . . . ?
C42 C95 C83 C94 0.0 . . . . ?
C95 C83 C94 O8 172.8(6) . . . . ?
C95 C83 C94 C82 0.0 . . . . ?
C83 C9 C14 C4 179.9(12) . . . . ?
C83 C94 C82 C6 175.1(5) . . . . ?
C83 C94 C82 C44 0.1 . . . . ?
C82 C6 C13 C33 177.1(6) . . . . ?
C82 C6 C13 C32 -0.1(6) . . . . ?
C82 C44 C42 C48 -179.9 . . . . ?
C82 C44 C42 C95 0.2 . . . . ?
C4 C8 C5 C31 -16(3) . . . . ?
C4 C8 C5 O46 159.8(16) . . . . ?
C8 S008 C9 C83 178.5(10) . . . . ?
C8 S008 C9 C14 -2.6(11) . . . . ?
C8 C4 C14 C9 2(2) . . . . ?
C14 C9 C83 C95 15.5(16) . . . . ?
C14 C9 C83 C94 -157.6(12) . . . . ?
C14 C4 C8 S008 -4.0(19) . . . . ?
C14 C4 C8 C5 -175.9(15) . . . . ?
C28 C21 C16 F45 81(3) . . . . ?
C28 C21 C16 F86 -173(2) . . . . ?
C28 C21 C16 F161 -42(3) . . . . ?
F58 C28 C21 F16 92(2) . . . . ?
F58 C28 C21 F26 -146(2) . . . . ?
F58 C28 C21 C16 -22(3) . . . . ?
C5 C31 C70 O00G -11(4) . . . . ?
C5 C31 C70 C28 168(2) . . . . ?
C17 S00D C72 C60 177.2(10) . . . . ?
C17 S00D C72 C40 0.8(12) . . . . ?
C17 C51 C69 C00L -174.6(19) . . . . ?
C17 C88 C40 C72 5(2) . . . . ?
C90 C80 C89 O2 8.8(6) . . . . ?
C90 C80 C89 C98 178.5(5) . . . . ?
C90 C18 C60 C72 174.9(8) . . . . ?
C90 C18 C60 C79 0.0 . . . . ?
C90 C78 C7 C58 180.0 . . . . ?
C18 C90 C78 C56 -0.1 . . . . ?
C18 C90 C78 C7 180.0 . . . . ?
C18 C60 C79 C56 0.0 . . . . ?
C60 C72 C40 C88 -179.7(12) . . . . ?
C60 C79 C56 C78 0.0 . . . . ?
C60 C79 C56 C47 -180.0 . . . . ?
C79 C56 C78 C90 0.1 . . . . ?
C79 C56 C78 C7 180.0 . . . . ?
C79 C56 C47 C76 -180.0 . . . . ?
C56 C78 C7 C58 0.1 . . . . ?
C78 C90 C18 O3 -166.4(6) . . . . ?
C78 C90 C18 C60 0.1 . . . . ?
C78 C56 C47 C76 0.1 . . . . ?
C78 C7 C58 C76 -0.1 . . . . ?
C7 C58 C76 C47 0.1 . . . . ?
C58 C76 C47 C56 -0.1 . . . . ?
C47 C56 C78 C90 -180.0 . . . . ?
C47 C56 C78 C7 -0.1 . . . . ?
C40 C72 C60 C18 -159.4(12) . . . . ?
C40 C72 C60 C79 15.6(16) . . . . ?
C40 C88 C17 S00D -4.7(18) . . . . ?
C40 C88 C17 C51 -178.4(13) . . . . ?
C38 C10 C2 O00H 168.4(13) . . . . ?
C38 C10 C2 C20 -17(2) . . . . ?
C10 S00I C74 C98 -177.6(8) . . . . ?
C10 S00I C74 C24 -2.1(10) . . . . ?
C10 C38 C24 C74 -2.3(17) . . . . ?
C10 C2 C20 C011 -175.1(17) . . . . ?
C24 C38 C10 S00I 0.7(15) . . . . ?
C24 C38 C10 C2 -179.5(12) . . . . ?
C3 C00L O45 Yb02 172.3(13) . . . . ?
C3 C00L C69 C51 167.1(18) . . . . ?
F25 C22 C77 F4 -174(2) . . . . ?
F25 C22 C77 F54 82.3(19) . . . . ?
F25 C22 C77 C81 -37(2) . . . . ?
C20 C011 C22 F25 -5(4) . . . . ?
C20 C011 C22 F3 -148(2) . . . . ?
C20 C011 C22 C77 116(3) . . . . ?
C22 C011 C20 C2 -175(2) . . . . ?
C22 C77 C81 F85 -148(2) . . . . ?
C22 C77 C81 F99 96(3) . . . . ?
C22 C77 C81 F66 -39(3) . . . . ?
F16 C21 C16 F45 -40(2) . . . . ?
F16 C21 C16 F86 66(3) . . . . ?
F16 C21 C16 F161 -163(3) . . . . ?
F53 C3 C12 C901 62(3) . . . . ?
F53 C3 C12 F11 -70(3) . . . . ?
F53 C3 C12 F39 -174.4(18) . . . . ?
C46 C00R C41 F28 -41(2) . . . . ?
C46 C00R C41 F79 74(2) . . . . ?
C46 C00R C41 C91 -167.3(16) . . . . ?
F104 C901 C12 C3 64(3) . . . . ?
F104 C901 C12 F11 -151(2) . . . . ?
F104 C901 C12 F39 -52(3) . . . . ?
C27 O00Q C15 C71 101.3(8) . . . . ?
C27 O00Q C15 C6 -83.4(8) . . . . ?
F70 C901 C12 C3 -50(4) . . . . ?
F70 C901 C12 F11 94(3) . . . . ?
F70 C901 C12 F39 -166(3) . . . . ?
F2 C3 C12 C901 -43(3) . . . . ?
F2 C3 C12 F11 -176(3) . . . . ?
F2 C3 C12 F39 80(3) . . . . ?
F26 C21 C16 F45 -156(2) . . . . ?
F26 C21 C16 F86 -50(3) . . . . ?
F26 C21 C16 F161 81(3) . . . . ?
F90 C901 C12 C3 177(2) . . . . ?
F90 C901 C12 F11 -39(3) . . . . ?
F90 C901 C12 F39 61(3) . . . . ?
F4 C77 C81 F85 -11(3) . . . . ?
F4 C77 C81 F99 -127(4) . . . . ?
F4 C77 C81 F66 97(3) . . . . ?
F54 C77 C81 F85 93(2) . . . . ?
F54 C77 C81 F99 -24(4) . . . . ?
F54 C77 C81 F66 -159(2) . . . . ?
F3 C22 C77 F4 -63(2) . . . . ?
F3 C22 C77 F54 -166.8(18) . . . . ?
F3 C22 C77 C81 74(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.681 26 7 ' '
2 0.000 0.000 0.822 14 2 ' '
3 -0.164 0.379 0.235 4081 960 ' '
4 0.500 0.500 0.576 38 6 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5312(17)
2 0.4688(17)

