# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2015

####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 948140'
_audit_update_record             
;
2013-07-01 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H54 F18 O18 S12 Yb2'
_chemical_formula_weight         2135.83

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'
S S 0.1246 0.1234 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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'
'-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                   41.711(6)
_cell_length_b                   11.8124(17)
_cell_length_c                   16.553(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.582(3)
_cell_angle_gamma                90.00
_cell_volume                     8064(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4308
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      23.35

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4208
_exptl_absorpt_coefficient_mu    2.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29242
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.36
_reflns_number_total             10033
_reflns_number_gt                6395
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1052P)²+1.0814P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10033
_refine_ls_number_parameters     499
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1909
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.002
_refine_instructions_details     
;
dfix commands have been used to define the distances of S and C atoms in 
the reasonable ranges; eadp commands have been used to define the disorder
parts of the F atoms attached to the F-C bonds and the terminal
 C atoms; isor commands have been used
to define the elongate elipsoid patermeters in the reasonable range.
;

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.154312(8) 0.59255(3) 0.880061(19) 0.03548(14) Uani 1 1 d . B .
C1 C 0.1061(2) 0.3984(7) 0.7821(5) 0.0389(18) Uani 1 1 d . B .
C2 C 0.1210(2) 0.3053(8) 0.8256(6) 0.053(2) Uani 1 1 d . . .
H2A H 0.1121 0.2337 0.8152 0.064 Uiso 1 1 calc R . .
C3 C 0.1482(2) 0.3166(8) 0.8826(6) 0.054(2) Uani 1 1 d . . .
C4 C 0.1452(3) 0.8287(10) 1.0927(7) 0.064(3) Uani 1 1 d . . .
C5 C 0.01782(18) 0.8905(6) 0.7503(6) 0.0424(19) Uani 1 1 d . . .
C6 C 0.1032(2) 0.6977(7) 1.0274(5) 0.046(2) Uani 1 1 d . . .
H6A H 0.0891 0.7358 1.0563 0.055 Uiso 1 1 calc R . .
C7 C 0.0749(2) 0.3882(7) 0.7307(5) 0.0421(19) Uani 1 1 d . . .
C8 C 0.0677(2) 0.9600(8) 0.7343(7) 0.062(3) Uani 1 1 d . . .
H8A H 0.0823 1.0127 0.7194 0.074 Uiso 1 1 calc R . .
C9 C 0.0234(2) 0.3361(8) 0.6738(6) 0.052(2) Uani 1 1 d . . .
H9A H 0.0059 0.2872 0.6602 0.063 Uiso 1 1 calc R . .
C10 C 0.0015(2) 0.6140(7) 0.9324(5) 0.044(2) Uani 1 1 d . . .
H10A H -0.0180 0.6515 0.9343 0.052 Uiso 1 1 calc R . .
C11 C 0.02275(19) 0.4483(7) 0.6512(5) 0.0404(18) Uani 1 1 d . . .
C12 C 0.0036(2) 0.5141(7) 0.8929(5) 0.0428(19) Uani 1 1 d . . .
C13 C 0.0313(2) 0.6547(7) 0.9696(5) 0.0432(19) Uani 1 1 d . . .
H13A H 0.0337 0.7219 0.9991 0.052 Uiso 1 1 calc R . .
C14 C 0.1674(2) 0.8358(8) 0.7969(5) 0.046(2) Uani 1 1 d . B .
C15 C 0.07708(18) 0.8549(7) 0.7682(5) 0.0387(17) Uani 1 1 d . . .
C16 C 0.1944(3) 0.9015(11) 0.7672(9) 0.078(4) Uani 1 1 d . . .
C17 C 0.0528(2) 0.3026(7) 0.7192(5) 0.048(2) Uani 1 1 d . . .
H17A H 0.0569 0.2297 0.7395 0.057 Uiso 1 1 calc R . .
C18 C 0.0914(2) 0.6052(7) 0.9758(5) 0.0394(18) Uani 1 1 d . B .
C19 C 0.05698(19) 0.5851(7) 0.9583(4) 0.0367(17) Uani 1 1 d . . .
C20 C 0.10910(17) 0.8070(7) 0.7905(5) 0.0374(17) Uani 1 1 d . B .
C21 C 0.2543(8) 0.662(2) 0.893(2) 0.299(17) Uani 1 1 d DU . .
H21A H 0.2773 0.6499 0.9007 0.449 Uiso 1 1 calc R . .
H21B H 0.2489 0.7143 0.9332 0.449 Uiso 1 1 calc R . .
H21C H 0.2473 0.6916 0.8394 0.449 Uiso 1 1 calc R . .
C22 C 0.2630(7) 0.475(3) 0.9732(18) 0.276(16) Uani 1 1 d DU . .
H22A H 0.2831 0.4666 0.9525 0.414 Uiso 1 1 calc R . .
H22B H 0.2547 0.4020 0.9845 0.414 Uiso 1 1 calc R . .
H22C H 0.2664 0.5191 1.0225 0.414 Uiso 1 1 calc R . .
C23 C 0.0346(2) 0.9789(8) 0.7249(8) 0.069(3) Uani 1 1 d . . .
H23A H 0.0248 1.0453 0.7033 0.083 Uiso 1 1 calc R . .
C24 C 0.1360(2) 0.8642(8) 0.7674(6) 0.050(2) Uani 1 1 d . . .
H24A H 0.1323 0.9238 0.7305 0.061 Uiso 1 1 calc R B .
C25 C 0.1346(2) 0.7310(7) 1.0352(5) 0.0430(19) Uani 1 1 d . B .
C26 C 0.1640(4) 0.2062(11) 0.9191(9) 0.085(4) Uani 1 1 d . . .
C27 C 0.1478(4) 0.5885(13) 0.6233(9) 0.109(5) Uani 1 1 d . . .
H27A H 0.1271 0.6003 0.6408 0.163 Uiso 1 1 calc R . .
H27B H 0.1447 0.5581 0.5689 0.163 Uiso 1 1 calc R . .
H27C H 0.1591 0.6593 0.6239 0.163 Uiso 1 1 calc R . .
C28 C 0.2050(4) 0.4938(15) 0.6430(11) 0.129(6) Uani 1 1 d U . .
H28A H 0.2205 0.4428 0.6724 0.194 Uiso 1 1 calc R . .
H28B H 0.2141 0.5686 0.6443 0.194 Uiso 1 1 calc R . .
H28C H 0.1999 0.4691 0.5873 0.194 Uiso 1 1 calc R . .
O1 O 0.16333(15) 0.4029(5) 0.9094(4) 0.0492(15) Uani 1 1 d . . .
O2 O 0.11184(13) 0.7166(5) 0.8301(3) 0.0422(13) Uani 1 1 d . . .
O3 O 0.20758(15) 0.5771(5) 0.9414(4) 0.0520(16) Uani 1 1 d . . .
O4 O 0.11003(13) 0.5412(5) 0.9438(3) 0.0405(12) Uani 1 1 d . . .
O5 O 0.11875(14) 0.4960(5) 0.7859(3) 0.0446(14) Uani 1 1 d . . .
O6 O 0.17750(13) 0.7586(6) 0.8439(4) 0.0552(16) Uani 1 1 d . . .
O7 O 0.15748(13) 0.6926(6) 0.9999(3) 0.0499(15) Uani 1 1 d . . .
O8 O 0.18035(16) 0.5589(7) 0.7674(4) 0.070(2) Uani 1 1 d . . .
O9 O 0.0210(4) 1.1520(12) 0.9327(10) 0.181(6) Uani 1 1 d U . .
F1 F 0.1934(2) 0.1946(8) 0.9020(8) 0.154(4) Uani 1 1 d U . .
F2 F 0.1672(3) 0.2063(7) 0.9980(6) 0.166(5) Uani 1 1 d U . .
F3 F 0.1486(3) 0.1144(7) 0.8955(7) 0.140(4) Uani 1 1 d U . .
F4 F 0.17050(19) 0.7993(7) 1.1480(5) 0.107(3) Uani 1 1 d U . .
F5 F 0.12317(18) 0.8654(7) 1.1357(5) 0.107(3) Uani 1 1 d U . .
F6 F 0.1552(3) 0.9142(6) 1.0560(6) 0.118(3) Uani 1 1 d U . .
S1 S 0.04283(5) 0.78074(17) 0.78364(13) 0.0407(5) Uani 1 1 d . . .
S2 S 0.04292(5) 0.46899(19) 0.90009(13) 0.0433(5) Uani 1 1 d . . .
S3 S 0.05898(5) 0.51234(18) 0.68564(13) 0.0424(5) Uani 1 1 d . . .
S4 S 0.17007(7) 0.4956(3) 0.68799(16) 0.0711(8) Uani 1 1 d . B .
S5 S 0.23604(10) 0.5418(4) 0.9031(3) 0.1110(12) Uani 1 1 d DU B .
S6 S 0.0559(2) 1.1225(6) 0.9397(4) 0.119(2) Uani 0.708(8) 1 d PDU A 1
C29 C 0.0807(7) 1.188(3) 1.020(2) 0.129(6) Uani 0.708(8) 1 d PDU A 1
H29A H 0.0839 1.2653 1.0060 0.194 Uiso 0.708(8) 1 calc PR A 1
H29B H 0.1013 1.1496 1.0288 0.194 Uiso 0.708(8) 1 calc PR A 1
H29C H 0.0707 1.1836 1.0681 0.194 Uiso 0.708(8) 1 calc PR A 1
C30 C 0.0500(7) 0.977(2) 0.9867(17) 0.129(6) Uani 0.708(8) 1 d PDU A 1
H30A H 0.0395 0.9268 0.9452 0.194 Uiso 0.708(8) 1 calc PR A 1
H30B H 0.0369 0.9845 1.0292 0.194 Uiso 0.708(8) 1 calc PR A 1
H30C H 0.0708 0.9460 1.0091 0.194 Uiso 0.708(8) 1 calc PR A 1
S6' S 0.0386(5) 1.1107(13) 1.0002(11) 0.119(2) Uani 0.292(8) 1 d PDU A 2
C29' C 0.0681(19) 1.170(7) 1.025(5) 0.129(6) Uani 0.292(8) 1 d PDU A 2
H29D H 0.0634 1.2459 1.0401 0.194 Uiso 0.292(8) 1 calc PR A 2
H29E H 0.0806 1.1716 0.9808 0.194 Uiso 0.292(8) 1 calc PR A 2
H29F H 0.0802 1.1321 1.0711 0.194 Uiso 0.292(8) 1 calc PR A 2
C30' C 0.0651(17) 0.992(6) 0.962(4) 0.129(6) Uani 0.292(8) 1 d PDU A 2
H30D H 0.0515 0.9298 0.9411 0.194 Uiso 0.292(8) 1 calc PR A 2
H30E H 0.0807 0.9657 1.0071 0.194 Uiso 0.292(8) 1 calc PR A 2
H30F H 0.0763 1.0210 0.9201 0.194 Uiso 0.292(8) 1 calc PR A 2
F9' F 0.1873(7) 0.919(3) 0.679(2) 0.112(3) Uani 0.312(10) 1 d PU B 1
F8' F 0.1910(7) 1.021(3) 0.774(2) 0.112(3) Uani 0.312(10) 1 d PU B 1
F7' F 0.2234(7) 0.863(3) 0.773(2) 0.112(3) Uani 0.312(10) 1 d PU B 1
F7 F 0.2149(3) 0.9446(12) 0.8315(9) 0.112(3) Uani 0.688(10) 1 d PU B 2
F8 F 0.1857(3) 0.9926(14) 0.7251(10) 0.112(3) Uani 0.688(10) 1 d PU B 2
F9 F 0.2112(3) 0.8408(13) 0.7235(10) 0.112(3) Uani 0.688(10) 1 d PU 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
Yb1 O5 2.290(6) . ?
Yb1 O7 2.295(6) . ?
Yb1 O6 2.305(6) . ?
Yb1 O3 2.308(6) . ?
Yb1 O1 2.311(6) . ?
Yb1 O8 2.328(6) . ?
Yb1 O4 2.340(5) . ?
Yb1 O2 2.352(5) . ?
Yb1 S5 3.426(4) . ?
C1 O5 1.265(9) . ?
C1 C2 1.407(12) . ?
C1 C7 1.449(12) . ?
C2 C3 1.370(13) . ?
C3 O1 1.244(12) . ?
C3 C26 1.542(15) . ?
C4 F6 1.280(13) . ?
C4 F5 1.317(11) . ?
C4 F4 1.335(13) . ?
C4 C25 1.519(13) . ?
C5 C23 1.358(12) . ?
C5 C5 1.485(15) 2_556 ?
C5 S1 1.704(8) . ?
C6 C25 1.353(11) . ?
C6 C18 1.428(12) . ?
C7 C17 1.362(12) . ?
C7 S3 1.732(9) . ?
C8 C23 1.383(12) . ?
C8 C15 1.395(12) . ?
C9 C11 1.377(13) . ?
C9 C17 1.397(12) . ?
C10 C12 1.358(12) . ?
C10 C13 1.387(12) . ?
C11 C12 1.451(12) 2_556 ?
C11 S3 1.710(8) . ?
C12 C11 1.451(12) 2_556 ?
C12 S2 1.712(8) . ?
C13 C19 1.386(11) . ?
C14 O6 1.231(10) . ?
C14 C24 1.368(12) . ?
C14 C16 1.509(13) . ?
C15 C20 1.447(10) . ?
C15 S1 1.727(8) . ?
C16 F7' 1.29(4) . ?
C16 F9 1.298(19) . ?
C16 F8 1.304(18) . ?
C16 F7 1.362(18) . ?
C16 F8' 1.42(4) . ?
C16 F9' 1.47(4) . ?
C18 O4 1.256(9) . ?
C18 C19 1.443(11) . ?
C19 S2 1.727(8) . ?
C20 O2 1.249(9) . ?
C20 C24 1.411(11) . ?
C21 S5 1.627(18) . ?
C22 S5 1.684(18) . ?
C25 O7 1.275(9) . ?
C26 F3 1.291(16) . ?
C26 F2 1.293(15) . ?
C26 F1 1.305(16) . ?
C27 S4 1.708(15) . ?
C28 S4 1.735(17) . ?
O3 S5 1.486(7) . ?
O8 S4 1.518(7) . ?
O9 S6' 1.336(19) . ?
O9 S6 1.488(16) . ?
S6 C29 1.73(3) . ?
S6 C30 1.92(3) . ?
S6' C29' 1.42(7) . ?
S6' C30' 1.95(7) . ?

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
O5 Yb1 O7 142.4(2) . . ?
O5 Yb1 O6 120.1(2) . . ?
O7 Yb1 O6 79.3(2) . . ?
O5 Yb1 O3 138.0(2) . . ?
O7 Yb1 O3 74.5(2) . . ?
O6 Yb1 O3 76.6(2) . . ?
O5 Yb1 O1 74.3(2) . . ?
O7 Yb1 O1 109.3(2) . . ?
O6 Yb1 O1 144.9(2) . . ?
O3 Yb1 O1 73.5(2) . . ?
O5 Yb1 O8 72.6(2) . . ?
O7 Yb1 O8 143.7(2) . . ?
O6 Yb1 O8 70.9(3) . . ?
O3 Yb1 O8 78.8(2) . . ?
O1 Yb1 O8 85.5(3) . . ?
O5 Yb1 O4 72.7(2) . . ?
O7 Yb1 O4 72.03(19) . . ?
O6 Yb1 O4 136.7(2) . . ?
O3 Yb1 O4 123.6(2) . . ?
O1 Yb1 O4 76.6(2) . . ?
O8 Yb1 O4 144.2(2) . . ?
O5 Yb1 O2 72.2(2) . . ?
O7 Yb1 O2 85.8(2) . . ?
O6 Yb1 O2 72.65(19) . . ?
O3 Yb1 O2 146.0(2) . . ?
O1 Yb1 O2 140.2(2) . . ?
O8 Yb1 O2 104.0(2) . . ?
O4 Yb1 O2 73.53(19) . . ?
O5 Yb1 S5 121.44(17) . . ?
O7 Yb1 S5 93.76(16) . . ?
O6 Yb1 S5 74.26(17) . . ?
O3 Yb1 S5 20.06(17) . . ?
O1 Yb1 S5 71.28(18) . . ?
O8 Yb1 S5 58.94(19) . . ?
O4 Yb1 S5 138.04(16) . . ?
O2 Yb1 S5 146.39(15) . . ?
O5 C1 C2 122.5(8) . . ?
O5 C1 C7 115.8(7) . . ?
C2 C1 C7 121.7(8) . . ?
C3 C2 C1 122.3(9) . . ?
O1 C3 C2 130.4(9) . . ?
O1 C3 C26 112.9(9) . . ?
C2 C3 C26 116.6(10) . . ?
F6 C4 F5 107.4(10) . . ?
F6 C4 F4 104.6(10) . . ?
F5 C4 F4 105.0(10) . . ?
F6 C4 C25 112.7(9) . . ?
F5 C4 C25 115.3(8) . . ?
F4 C4 C25 111.0(9) . . ?
C23 C5 C5 124.0(6) . 2_556 ?
C23 C5 S1 111.5(6) . . ?
C5 C5 S1 124.5(4) 2_556 . ?
C25 C6 C18 121.5(7) . . ?
C17 C7 C1 132.3(8) . . ?
C17 C7 S3 111.1(7) . . ?
C1 C7 S3 115.8(6) . . ?
C23 C8 C15 113.9(8) . . ?
C11 C9 C17 113.5(8) . . ?
C12 C10 C13 113.4(8) . . ?
C9 C11 C12 129.4(8) . 2_556 ?
C9 C11 S3 110.8(6) . . ?
C12 C11 S3 119.8(7) 2_556 . ?
C10 C12 C11 127.5(8) . 2_556 ?
C10 C12 S2 111.5(7) . . ?
C11 C12 S2 121.0(6) 2_556 . ?
C19 C13 C10 113.2(8) . . ?
O6 C14 C24 128.9(8) . . ?
O6 C14 C16 112.6(8) . . ?
C24 C14 C16 118.5(8) . . ?
C8 C15 C20 130.1(7) . . ?
C8 C15 S1 108.8(6) . . ?
C20 C15 S1 121.1(6) . . ?
F7' C16 F9 42.3(16) . . ?
F7' C16 F8 121.1(16) . . ?
F9 C16 F8 106.8(13) . . ?
F7' C16 F7 66.5(18) . . ?
F9 C16 F7 108.2(12) . . ?
F8 C16 F7 101.6(14) . . ?
F7' C16 F8' 117(2) . . ?
F9 C16 F8' 131.0(15) . . ?
F8 C16 F8' 36.7(13) . . ?
F7 C16 F8' 68.2(16) . . ?
F7' C16 F9' 100(2) . . ?
F9 C16 F9' 64.2(16) . . ?
F8 C16 F9' 49.5(13) . . ?
F7 C16 F9' 137.5(14) . . ?
F8' C16 F9' 85.7(18) . . ?
F7' C16 C14 122.3(16) . . ?
F9 C16 C14 112.9(12) . . ?
F8 C16 C14 115.9(10) . . ?
F7 C16 C14 110.6(11) . . ?
F8' C16 C14 113.6(15) . . ?
F9' C16 C14 110.5(14) . . ?
C7 C17 C9 112.8(8) . . ?
O4 C18 C6 122.3(8) . . ?
O4 C18 C19 118.4(7) . . ?
C6 C18 C19 119.4(7) . . ?
C13 C19 C18 130.0(8) . . ?
C13 C19 S2 109.9(6) . . ?
C18 C19 S2 119.2(6) . . ?
O2 C20 C24 122.5(7) . . ?
O2 C20 C15 118.5(7) . . ?
C24 C20 C15 119.0(7) . . ?
C5 C23 C8 113.1(8) . . ?
C14 C24 C20 122.8(8) . . ?
O7 C25 C6 129.2(8) . . ?
O7 C25 C4 112.9(8) . . ?
C6 C25 C4 117.9(7) . . ?
F3 C26 F2 106.1(14) . . ?
F3 C26 F1 106.7(12) . . ?
F2 C26 F1 105.0(13) . . ?
F3 C26 C3 115.4(11) . . ?
F2 C26 C3 111.7(10) . . ?
F1 C26 C3 111.3(12) . . ?
C3 O1 Yb1 131.4(6) . . ?
C20 O2 Yb1 136.3(5) . . ?
S5 O3 Yb1 127.8(4) . . ?
C18 O4 Yb1 127.8(5) . . ?
C1 O5 Yb1 135.3(5) . . ?
C14 O6 Yb1 132.5(6) . . ?
C25 O7 Yb1 128.9(5) . . ?
S4 O8 Yb1 132.3(4) . . ?
S6' O9 S6 55.7(11) . . ?
C5 S1 C15 92.6(4) . . ?
C12 S2 C19 91.9(4) . . ?
C11 S3 C7 91.9(4) . . ?
O8 S4 C27 106.5(6) . . ?
O8 S4 C28 103.4(7) . . ?
C27 S4 C28 98.7(8) . . ?
O3 S5 C21 102.4(14) . . ?
O3 S5 C22 109.3(13) . . ?
C21 S5 C22 101.7(17) . . ?
O3 S5 Yb1 32.2(3) . . ?
C21 S5 Yb1 107.9(13) . . ?
C22 S5 Yb1 135.1(12) . . ?
O9 S6 C29 115.0(14) . . ?
O9 S6 C30 93.3(11) . . ?
C29 S6 C30 100.8(15) . . ?
O9 S6' C29' 114(4) . . ?
O9 S6' C30' 105(3) . . ?
C29' S6' C30' 87(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.881
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.197
####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1428241'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 F9 O7 S4 Yb'
_chemical_formula_weight         914.68

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'
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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_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                   10.9140(3)
_cell_length_b                   11.4933(5)
_cell_length_c                   26.0098(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3262.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1780
_exptl_absorpt_coefficient_mu    3.216
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11304
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         29.07
_reflns_number_total             6481
_reflns_number_gt                5584
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0345P)²+7.1940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         6481
_refine_ls_number_parameters     431
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb -1.40590(3) 1.52279(3) -1.086834(14) 0.04786(11) Uani 1 1 d . . .
S3 S -1.2559(3) 1.9082(3) -1.14791(15) 0.0924(10) Uani 1 1 d . . .
S2 S -1.4798(4) 1.1494(3) -1.18008(16) 0.1005(12) Uani 1 1 d . . .
S1 S -1.8308(3) 1.4107(4) -1.04244(14) 0.0930(11) Uani 1 1 d . . .
O1 O -1.2297(5) 1.4401(5) -1.1133(3) 0.0594(17) Uani 1 1 d . . .
O7 O -1.4512(6) 1.6692(6) -1.0323(3) 0.0676(19) Uani 1 1 d . A .
O2 O -1.5721(4) 1.4432(6) -1.0494(2) 0.0519(15) Uani 1 1 d . . .
O3 O -1.2892(6) 1.6697(6) -1.1178(3) 0.0571(17) Uani 1 1 d . . .
O4 O -1.4654(6) 1.3873(6) -1.1432(2) 0.0540(16) Uani 1 1 d . . .
O5 O -1.3350(5) 1.4571(6) -1.0116(2) 0.0568(17) Uani 1 1 d . . .
O6 O -1.5452(7) 1.6123(6) -1.1351(3) 0.0632(18) Uani 1 1 d . . .
F1 F -1.3583(7) 1.3814(9) -0.8836(3) 0.121(3) Uani 1 1 d . . .
F2 F -1.2073(6) 1.3772(9) -0.9324(3) 0.125(3) Uani 1 1 d . . .
F3 F -1.2837(10) 1.5351(9) -0.9082(4) 0.160(4) Uani 1 1 d . . .
F4 F -1.0474(7) 1.2954(7) -1.1284(3) 0.117(3) Uani 1 1 d . . .
F5 F -0.9570(6) 1.4058(7) -1.1772(4) 0.114(3) Uani 1 1 d . . .
F6 F -1.1187(9) 1.3222(8) -1.1996(3) 0.134(3) Uani 1 1 d . . .
F7 F -1.7861(9) 1.6982(11) -1.1393(4) 0.163(5) Uani 1 1 d . . .
F8 F -1.6697(10) 1.7586(8) -1.1965(5) 0.170(6) Uani 1 1 d . . .
F9 F -1.8020(7) 1.6326(7) -1.2131(3) 0.119(3) Uani 1 1 d . . .
S4 S -1.5409(6) 1.7647(5) -1.0296(3) 0.186(3) Uani 1 1 d DU . .
C27 C -1.6823(10) 1.2115(9) -1.2222(4) 0.062(3) Uani 1 1 d . . .
H27A H -1.7498 1.2545 -1.2329 0.075 Uiso 1 1 calc R . .
C1 C -1.1595(13) 2.0032(11) -1.1745(4) 0.093(4) Uani 1 1 d . . .
H1A H -1.1768 2.0822 -1.1771 0.111 Uiso 1 1 calc R . .
C2 C -1.5605(8) 1.3714(9) -1.1712(3) 0.051(2) Uani 1 1 d . . .
C26 C -1.5611(12) 1.0535(10) -1.2122(5) 0.089(4) Uani 1 1 d . . .
H26A H -1.5379 0.9761 -1.2160 0.107 Uiso 1 1 calc R . .
C3 C -1.0559(11) 1.9567(11) -1.1915(4) 0.082(4) Uani 1 1 d . . .
H3A H -0.9932 1.9986 -1.2071 0.098 Uiso 1 1 calc R . .
C4 C -1.0531(10) 1.8368(9) -1.1829(5) 0.071(3) Uani 1 1 d . . .
H4A H -0.9882 1.7891 -1.1926 0.085 Uiso 1 1 calc R . .
C6 C -1.3106(9) 1.4305(11) -0.9228(4) 0.066(3) Uani 1 1 d . . .
C7 C -1.7234(13) 1.6651(12) -1.1784(5) 0.083(4) Uani 1 1 d . . .
C8 C -1.1923(8) 1.6787(8) -1.1421(4) 0.048(2) Uani 1 1 d . . .
C9 C -1.1570(9) 1.7967(8) -1.1587(4) 0.051(2) Uani 1 1 d . . .
C10 C -1.0656(9) 1.3745(9) -1.1610(4) 0.062(3) Uani 1 1 d . . .
C11 C -1.7292(8) 1.3886(8) -0.9936(3) 0.047(2) Uani 1 1 d . . .
C12 C -1.6420(8) 1.4617(10) -1.1826(4) 0.057(2) Uani 1 1 d . . .
H12A H -1.7095 1.4457 -1.2032 0.068 Uiso 1 1 calc R . .
C13 C -1.3945(8) 1.4354(8) -0.9705(3) 0.051(2) Uani 1 1 d . . .
C14 C -1.6262(10) 1.5727(11) -1.1646(4) 0.064(3) Uani 1 1 d . . .
C15 C -1.5827(11) 1.2556(9) -1.1927(3) 0.060(2) Uani 1 1 d . . .
C16 C -1.1429(7) 1.4714(9) -1.1416(3) 0.0464(19) Uani 1 1 d . . .
C17 C -1.1197(9) 1.5839(9) -1.1566(4) 0.056(3) Uani 1 1 d . . .
H17A H -1.0521 1.5977 -1.1776 0.067 Uiso 1 1 calc R . .
C18 C -1.5994(9) 1.4193(8) -1.0039(3) 0.049(2) Uani 1 1 d . . .
C19 C -1.7836(6) 1.3418(7) -0.9454(3) 0.0395(18) Uani 1 1 d . . .
H19A H -1.7452 1.3242 -0.9145 0.047 Uiso 1 1 calc R . .
C20 C -1.9456(9) 1.3623(12) -1.0051(5) 0.076(3) Uani 1 1 d . . .
H20A H -2.0261 1.3589 -1.0167 0.091 Uiso 1 1 calc R . .
C21 C -1.5147(8) 1.4190(9) -0.9633(3) 0.050(2) Uani 1 1 d . . .
H21A H -1.5432 1.4068 -0.9301 0.060 Uiso 1 1 calc R . .
C22 C -1.9152(10) 1.3301(9) -0.9595(4) 0.063(2) Uani 1 1 d . . .
H22A H -1.9726 1.3010 -0.9364 0.075 Uiso 1 1 calc R . .
C23 C -1.6636(13) 1.0973(14) -1.2323(5) 0.099(5) Uani 1 1 d . . .
H23A H -1.7178 1.0530 -1.2517 0.119 Uiso 1 1 calc R . .
C24' C -1.512(2) 1.8708(16) -1.0686(9) 0.138(10) Uani 0.624(12) 1 d PD A 1
H24A H -1.4250 1.8799 -1.0721 0.206 Uiso 0.624(12) 1 calc PR A 1
H24B H -1.5469 1.9413 -1.0553 0.206 Uiso 0.624(12) 1 calc PR A 1
H24C H -1.5472 1.8541 -1.1017 0.206 Uiso 0.624(12) 1 calc PR A 1
C25' C -1.561(6) 1.803(5) -0.9699(10) 0.171(10) Uani 0.376(12) 1 d PDU A 1
H25A H -1.4949 1.8522 -0.9591 0.256 Uiso 0.376(12) 1 calc PR A 1
H25E H -1.5645 1.7353 -0.9485 0.256 Uiso 0.376(12) 1 calc PR A 1
H25F H -1.6372 1.8454 -0.9668 0.256 Uiso 0.376(12) 1 calc PR A 1
C24 C -1.521(5) 1.856(3) -0.9828(15) 0.138(10) Uani 0.376(12) 1 d PD A 2
H24D H -1.4410 1.8909 -0.9856 0.206 Uiso 0.376(12) 1 calc PR A 2
H24E H -1.5278 1.8165 -0.9506 0.206 Uiso 0.376(12) 1 calc PR A 2
H24F H -1.5821 1.9163 -0.9847 0.206 Uiso 0.376(12) 1 calc PR A 2
C25 C -1.678(2) 1.715(3) -1.0108(14) 0.171(10) Uani 0.624(12) 1 d PDU A 2
H25B H -1.7105 1.6641 -1.0366 0.256 Uiso 0.624(12) 1 calc PR A 2
H25C H -1.7329 1.7799 -1.0061 0.256 Uiso 0.624(12) 1 calc PR A 2
H25D H -1.6696 1.6740 -0.9790 0.256 Uiso 0.624(12) 1 calc PR 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
Yb1 O6 2.224(6) . ?
Yb1 O5 2.234(6) . ?
Yb1 O4 2.235(6) . ?
Yb1 O1 2.253(6) . ?
Yb1 O2 2.253(5) . ?
Yb1 O7 2.255(7) . ?
Yb1 O3 2.264(6) . ?
Yb1 C13 3.190(9) . ?
Yb1 C14 3.194(11) . ?
S3 C1 1.666(13) . ?
S3 C9 1.699(10) . ?
S2 C26 1.643(12) . ?
S2 C15 1.691(11) . ?
S1 C20 1.680(11) . ?
S1 C11 1.704(9) . ?
O1 C16 1.252(10) . ?
O7 S4 1.472(8) . ?
O2 C18 1.251(9) . ?
O3 C8 1.235(10) . ?
O4 C2 1.281(11) . ?
O5 C13 1.276(10) . ?
O6 C14 1.255(12) . ?
F1 C6 1.277(12) . ?
F2 C6 1.308(12) . ?
F3 C6 1.294(13) . ?
F4 C10 1.260(12) . ?
F5 C10 1.309(11) . ?
F6 C10 1.306(13) . ?
F7 C7 1.283(16) . ?
F8 C7 1.312(17) . ?
F9 C7 1.301(13) . ?
S4 C24' 1.618(17) . ?
S4 C24 1.625(19) . ?
S4 C25' 1.632(19) . ?
S4 C25 1.674(17) . ?
C27 C23 1.353(17) . ?
C27 C15 1.424(14) . ?
C1 C3 1.327(16) . ?
C2 C12 1.398(13) . ?
C2 C15 1.464(14) . ?
C26 C23 1.333(17) . ?
C3 C4 1.397(16) . ?
C4 C9 1.378(13) . ?
C6 C13 1.544(13) . ?
C7 C14 1.544(15) . ?
C8 C17 1.400(13) . ?
C8 C9 1.475(13) . ?
C10 C16 1.486(14) . ?
C11 C18 1.484(12) . ?
C11 C19 1.488(12) . ?
C12 C14 1.370(15) . ?
C13 C21 1.338(12) . ?
C16 C17 1.374(13) . ?
C18 C21 1.403(12) . ?
C19 C22 1.488(13) . ?
C20 C22 1.287(15) . ?

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
O6 Yb1 O5 152.5(2) . . ?
O6 Yb1 O4 75.7(2) . . ?
O5 Yb1 O4 116.1(3) . . ?
O6 Yb1 O1 127.3(3) . . ?
O5 Yb1 O1 80.2(2) . . ?
O4 Yb1 O1 75.8(2) . . ?
O6 Yb1 O2 83.2(2) . . ?
O5 Yb1 O2 76.3(2) . . ?
O4 Yb1 O2 76.5(2) . . ?
O1 Yb1 O2 130.4(2) . . ?
O6 Yb1 O7 82.0(3) . . ?
O5 Yb1 O7 77.2(3) . . ?
O4 Yb1 O7 150.3(2) . . ?
O1 Yb1 O7 133.9(3) . . ?
O2 Yb1 O7 81.7(2) . . ?
O6 Yb1 O3 80.7(3) . . ?
O5 Yb1 O3 111.6(2) . . ?
O4 Yb1 O3 116.7(2) . . ?
O1 Yb1 O3 74.0(2) . . ?
O2 Yb1 O3 155.5(2) . . ?
O7 Yb1 O3 77.9(2) . . ?
O6 Yb1 C13 135.0(3) . . ?
O5 Yb1 C13 18.2(2) . . ?
O4 Yb1 C13 114.5(2) . . ?
O1 Yb1 C13 97.1(2) . . ?
O2 Yb1 C13 59.6(2) . . ?
O7 Yb1 C13 69.4(2) . . ?
O3 Yb1 C13 123.4(2) . . ?
O6 Yb1 C14 17.2(3) . . ?
O5 Yb1 C14 151.1(2) . . ?
O4 Yb1 C14 59.4(3) . . ?
O1 Yb1 C14 121.7(3) . . ?
O2 Yb1 C14 75.0(2) . . ?
O7 Yb1 C14 95.7(3) . . ?
O3 Yb1 C14 93.7(3) . . ?
C13 Yb1 C14 133.3(2) . . ?
C1 S3 C9 91.4(6) . . ?
C26 S2 C15 91.5(6) . . ?
C20 S1 C11 90.3(5) . . ?
C16 O1 Yb1 134.8(6) . . ?
S4 O7 Yb1 137.1(6) . . ?
C18 O2 Yb1 133.6(6) . . ?
C8 O3 Yb1 136.5(6) . . ?
C2 O4 Yb1 135.1(6) . . ?
C13 O5 Yb1 128.6(5) . . ?
C14 O6 Yb1 131.2(7) . . ?
O7 S4 C24' 113.7(9) . . ?
O7 S4 C24 115.5(19) . . ?
C24' S4 C24 87(2) . . ?
O7 S4 C25' 110(2) . . ?
C24' S4 C25' 115(2) . . ?
C24 S4 C25' 29(3) . . ?
O7 S4 C25 110.9(11) . . ?
C24' S4 C25 127.7(16) . . ?
C24 S4 C25 97(2) . . ?
C25' S4 C25 72(2) . . ?
C23 C27 C15 109.6(10) . . ?
C3 C1 S3 114.4(10) . . ?
O4 C2 C12 122.0(9) . . ?
O4 C2 C15 118.7(9) . . ?
C12 C2 C15 119.3(9) . . ?
C23 C26 S2 113.5(10) . . ?
C1 C3 C4 111.3(11) . . ?
C9 C4 C3 112.6(11) . . ?
F1 C6 F3 105.6(11) . . ?
F1 C6 F2 107.3(11) . . ?
F3 C6 F2 107.2(10) . . ?
F1 C6 C13 114.6(8) . . ?
F3 C6 C13 109.7(9) . . ?
F2 C6 C13 112.0(9) . . ?
F7 C7 F9 106.5(12) . . ?
F7 C7 F8 106.3(13) . . ?
F9 C7 F8 106.2(12) . . ?
F7 C7 C14 112.7(11) . . ?
F9 C7 C14 114.6(11) . . ?
F8 C7 C14 109.9(11) . . ?
O3 C8 C17 123.9(9) . . ?
O3 C8 C9 116.7(8) . . ?
C17 C8 C9 119.3(8) . . ?
C4 C9 C8 131.0(9) . . ?
C4 C9 S3 110.3(8) . . ?
C8 C9 S3 118.7(7) . . ?
F4 C10 F6 104.8(10) . . ?
F4 C10 F5 105.8(9) . . ?
F6 C10 F5 106.3(10) . . ?
F4 C10 C16 113.7(9) . . ?
F6 C10 C16 110.8(9) . . ?
F5 C10 C16 114.7(9) . . ?
C18 C11 C19 128.2(8) . . ?
C18 C11 S1 116.9(7) . . ?
C19 C11 S1 114.9(6) . . ?
C14 C12 C2 122.6(9) . . ?
O5 C13 C21 130.1(8) . . ?
O5 C13 C6 112.3(8) . . ?
C21 C13 C6 117.6(8) . . ?
O5 C13 Yb1 33.2(4) . . ?
C21 C13 Yb1 98.0(6) . . ?
C6 C13 Yb1 142.8(6) . . ?
O6 C14 C12 129.4(10) . . ?
O6 C14 C7 112.1(11) . . ?
C12 C14 C7 118.4(10) . . ?
O6 C14 Yb1 31.6(5) . . ?
C12 C14 Yb1 98.3(6) . . ?
C7 C14 Yb1 142.0(8) . . ?
C27 C15 C2 131.0(10) . . ?
C27 C15 S2 110.8(8) . . ?
C2 C15 S2 118.2(8) . . ?
O1 C16 C17 125.3(9) . . ?
O1 C16 C10 114.4(9) . . ?
C17 C16 C10 120.2(8) . . ?
C16 C17 C8 123.4(8) . . ?
O2 C18 C21 123.7(8) . . ?
O2 C18 C11 116.7(8) . . ?
C21 C18 C11 119.6(8) . . ?
C11 C19 C22 102.2(8) . . ?
C22 C20 S1 115.9(9) . . ?
C13 C21 C18 122.7(8) . . ?
C20 C22 C19 116.7(9) . . ?
C26 C23 C27 114.6(12) . . ?

_diffrn_measured_fraction_theta_max 0.866
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.108
