# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_part
_database_code_depnum_ccdc_archive 'CCDC 865604'
#TrackingRef 'Yb2-TTF.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79.50 H57 Cl3 F12 N4 O16 S28 Yb2'
_chemical_formula_weight         2902.40

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'
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5275(5)
_cell_length_b                   13.2193(5)
_cell_length_c                   19.2725(8)
_cell_angle_alpha                97.135(2)
_cell_angle_beta                 95.251(2)
_cell_angle_gamma                96.738(2)
_cell_volume                     2877.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5285
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.84

_exptl_crystal_description       board
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1437
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33842
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         27.52
_reflns_number_total             12888
_reflns_number_gt                10244
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_structure_solution    'SIR-97 (Altomare al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0972P)^2^+6.8736P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12888
_refine_ls_number_parameters     724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.34625(2) 0.507734(18) 0.032894(13) 0.02389(10) Uani 1 1 d . . .
O1 O 0.1497(4) 0.5136(3) 0.0258(2) 0.0294(9) Uani 1 1 d . . .
N1 N 0.1009(4) 0.5931(4) 0.0550(3) 0.0300(11) Uani 1 1 d . . .
C1 C 0.0928(6) 0.6061(5) 0.1249(4) 0.0355(15) Uani 1 1 d . . .
H1 H 0.1233 0.5601 0.1538 0.043 Uiso 1 1 calc R . .
C2 C 0.0399(7) 0.6865(6) 0.1534(4) 0.0461(18) Uani 1 1 d . . .
H2 H 0.0342 0.6969 0.2025 0.055 Uiso 1 1 calc R . .
C3 C -0.0053(6) 0.7528(6) 0.1107(4) 0.0467(18) Uani 1 1 d . . .
H3 H -0.0435 0.8075 0.1308 0.056 Uiso 1 1 calc R . .
C4 C 0.0043(6) 0.7404(6) 0.0409(5) 0.0450(18) Uani 1 1 d . . .
H4 H -0.0256 0.7867 0.0120 0.054 Uiso 1 1 calc R . .
C5 C 0.0594(5) 0.6576(5) 0.0115(4) 0.0323(14) Uani 1 1 d . . .
N2 N 0.0806(5) 0.6343(4) -0.0575(3) 0.0344(12) Uani 1 1 d . . .
H2N H 0.1017 0.5732 -0.0694 0.041 Uiso 1 1 calc R . .
O8 O 0.0339(5) 0.7783(4) -0.1013(3) 0.0515(14) Uani 1 1 d . . .
C6 C 0.0726(6) 0.6949(5) -0.1089(4) 0.0353(15) Uani 1 1 d . . .
C7 C 0.1072(6) 0.6538(5) -0.1755(4) 0.0379(16) Uani 1 1 d . . .
C8 C 0.1336(7) 0.5595(5) -0.1964(4) 0.0415(17) Uani 1 1 d . . .
H8 H 0.1314 0.5089 -0.1654 0.050 Uiso 1 1 calc R . .
C9 C 0.1807(7) 0.6616(6) -0.2967(4) 0.0472(18) Uani 1 1 d . . .
C10 C 0.2385(8) 0.6944(7) -0.3473(5) 0.054(2) Uani 1 1 d . . .
C11 C 0.3695(9) 0.8106(11) -0.4146(6) 0.078(3) Uani 1 1 d . . .
C12 C 0.447(3) 1.0144(16) -0.3686(15) 0.28(2) Uani 1 1 d . . .
H12A H 0.4818 1.0810 -0.3798 0.426 Uiso 1 1 calc R . .
H12C H 0.4981 0.9928 -0.3312 0.426 Uiso 1 1 calc R . .
H12B H 0.3695 1.0207 -0.3529 0.426 Uiso 1 1 calc R . .
C13 C 0.3959(10) 0.7186(12) -0.4330(6) 0.086(4) Uani 1 1 d . . .
C14 C 0.5844(18) 0.609(2) -0.4423(11) 0.222(15) Uani 1 1 d . . .
H14A H 0.6458 0.5858 -0.4702 0.334 Uiso 1 1 calc R . .
H14B H 0.5341 0.5484 -0.4319 0.334 Uiso 1 1 calc R . .
H14C H 0.6209 0.6495 -0.3981 0.334 Uiso 1 1 calc R . .
S1 S 0.1716(2) 0.53137(16) -0.28069(11) 0.0551(6) Uani 1 1 d . . .
S2 S 0.11084(19) 0.74033(16) -0.23883(12) 0.0507(5) Uani 1 1 d . . .
S3 S 0.3110(3) 0.6153(3) -0.40401(14) 0.0835(9) Uani 1 1 d . . .
S4 S 0.2514(2) 0.8235(2) -0.36272(13) 0.0635(6) Uani 1 1 d . . .
S5 S 0.4965(4) 0.6863(5) -0.4914(2) 0.155(2) Uani 1 1 d . . .
S6 S 0.4328(4) 0.9215(4) -0.4448(3) 0.1313(17) Uani 1 1 d . . .
O2 O 0.4596(3) 0.4515(3) -0.0668(2) 0.0264(9) Uani 1 1 d . . .
O3 O 0.2658(4) 0.4276(3) -0.0835(2) 0.0287(9) Uani 1 1 d . . .
C15 C 0.3624(5) 0.4196(4) -0.1066(3) 0.0255(12) Uani 1 1 d . . .
C16 C 0.3648(5) 0.3730(5) -0.1800(3) 0.0286(13) Uani 1 1 d . . .
C17 C 0.4528(6) 0.3861(6) -0.2200(3) 0.0387(16) Uani 1 1 d . B .
H17 H 0.5272 0.4223 -0.2007 0.046 Uiso 1 1 calc R A 1
C18 C 0.2764(9) 0.2925(8) -0.3037(4) 0.068(3) Uani 1 1 d . . .
C19 C 0.1898(9) 0.2765(8) -0.3585(5) 0.038(2) Uani 0.690(3) 1 d P B 1
C20 C 0.0714(10) 0.2940(10) -0.4749(6) 0.049(3) Uani 0.690(3) 1 d P B 1
C21 C 0.0990(17) 0.4351(13) -0.5678(8) 0.084(5) Uani 0.690(3) 1 d P B 1
H21A H 0.0857 0.4500 -0.6163 0.126 Uiso 0.690(3) 1 calc PR B 1
H21B H 0.1836 0.4446 -0.5529 0.126 Uiso 0.690(3) 1 calc PR B 1
H21C H 0.0605 0.4819 -0.5368 0.126 Uiso 0.690(3) 1 calc PR B 1
C22 C -0.0104(10) 0.2794(9) -0.4305(5) 0.045(3) Uani 0.690(3) 1 d P B 1
C23 C -0.2183(15) 0.2923(16) -0.3692(8) 0.085(5) Uani 0.690(3) 1 d P B 1
H23A H -0.3039 0.2898 -0.3771 0.127 Uiso 0.690(3) 1 calc PR B 1
H23C H -0.1840 0.3598 -0.3441 0.127 Uiso 0.690(3) 1 calc PR B 1
H23B H -0.1988 0.2386 -0.3411 0.127 Uiso 0.690(3) 1 calc PR B 1
S7 S 0.23183(16) 0.30237(15) -0.22012(9) 0.0412(4) Uani 1 1 d . B 1
S8 S 0.42707(19) 0.33526(19) -0.30747(10) 0.0539(5) Uani 1 1 d . B 1
S9 S 0.0403(2) 0.2448(2) -0.34904(13) 0.0425(7) Uani 0.690(3) 1 d P B 1
S10 S 0.2181(3) 0.2765(3) -0.44632(14) 0.0532(8) Uani 0.690(3) 1 d P B 1
S11 S -0.1589(3) 0.2714(3) -0.45405(17) 0.0616(9) Uani 0.690(3) 1 d P B 1
S12 S 0.0408(3) 0.3085(3) -0.56360(16) 0.0689(11) Uani 0.690(3) 1 d P B 1
C19M C 0.254(3) 0.195(2) -0.3625(12) 0.049(6) Uani 0.310(3) 1 d P B 2
C20M C 0.203(3) 0.084(2) -0.4845(15) 0.058(7) Uani 0.310(3) 1 d P . 2
C21M C 0.2686(17) 0.1183(14) -0.6455(9) 0.047(6) Uiso 0.310(3) 1 d P B 2
H21D H 0.2722 0.0740 -0.6898 0.070 Uiso 0.310(3) 1 calc PR B 2
H21E H 0.3461 0.1574 -0.6298 0.070 Uiso 0.310(3) 1 calc PR B 2
H21F H 0.2111 0.1660 -0.6528 0.070 Uiso 0.310(3) 1 calc PR B 2
C22M C 0.1183(17) 0.0538(14) -0.4466(9) 0.073(10) Uani 0.310(3) 1 d PR . 2
C23M C -0.0910(17) 0.0198(14) -0.4836(9) 0.16(3) Uani 0.310(3) 1 d PR B 2
H23D H -0.1645 -0.0258 -0.4993 0.239 Uiso 0.310(3) 1 calc PR B 2
H23E H -0.0760 0.0670 -0.5181 0.239 Uiso 0.310(3) 1 calc PR B 2
H23F H -0.0974 0.0594 -0.4380 0.239 Uiso 0.310(3) 1 calc PR B 2
S10M S 0.3187(8) 0.1755(7) -0.4408(4) 0.065(2) Uani 0.310(3) 1 d P B 2
S9M S 0.1255(7) 0.1141(6) -0.3575(4) 0.060(2) Uani 0.310(3) 1 d P B 2
S11M S 0.0015(8) -0.0388(6) -0.4771(4) 0.061(2) Uani 0.310(3) 1 d P . 2
S12M S 0.2182(8) 0.0276(6) -0.5690(4) 0.062(2) Uani 0.310(3) 1 d P . 2
O4 O 0.3355(4) 0.3342(3) 0.0279(2) 0.0325(10) Uani 1 1 d . . .
O5 O 0.3192(4) 0.4701(3) 0.1429(2) 0.0323(10) Uani 1 1 d . . .
C24 C 0.2152(11) 0.0144(8) -0.0669(8) 0.092(4) Uani 1 1 d . . .
H24 H 0.2081 -0.0346 -0.1081 0.110 Uiso 1 1 calc R . .
C25 C 0.1714(10) -0.0055(8) -0.0059(8) 0.080(3) Uani 1 1 d . . .
H25 H 0.1301 -0.0700 -0.0003 0.097 Uiso 1 1 calc R . .
C26 C 0.1917(7) 0.0736(5) 0.0445(5) 0.0470(19) Uani 1 1 d . . .
H26 H 0.1667 0.0716 0.0899 0.056 Uiso 1 1 calc R . .
C27 C 0.2558(6) 0.1635(5) 0.0238(4) 0.0425(17) Uani 1 1 d . . .
C28 C 0.2856(6) 0.2677(5) 0.0600(4) 0.0353(15) Uani 1 1 d . . .
C29 C 0.2583(6) 0.2903(6) 0.1312(4) 0.0403(16) Uani 1 1 d . . .
H29 H 0.2237 0.2367 0.1543 0.048 Uiso 1 1 calc R . .
C30 C 0.2812(6) 0.3859(6) 0.1649(4) 0.0371(15) Uani 1 1 d . . .
C31 C 0.2578(8) 0.4035(7) 0.2428(4) 0.054(2) Uani 1 1 d . . .
S13 S 0.2847(2) 0.13741(17) -0.06095(13) 0.0590(6) Uani 1 1 d . . .
F1 F 0.2271(6) 0.3186(5) 0.2689(3) 0.0817(19) Uani 1 1 d . . .
F3 F 0.1716(6) 0.4631(5) 0.2505(3) 0.0806(18) Uani 1 1 d . . .
F2 F 0.3527(5) 0.4531(5) 0.2830(2) 0.0768(17) Uani 1 1 d . . .
O6 O 0.3444(4) 0.6608(3) 0.1010(2) 0.0307(9) Uani 1 1 d . . .
O7 O 0.3612(4) 0.6300(3) -0.0396(2) 0.0289(9) Uani 1 1 d . . .
C32 C 0.4671(7) 0.7698(7) -0.2179(5) 0.054(2) Uani 1 1 d . . .
H32 H 0.4810 0.7534 -0.2656 0.065 Uiso 1 1 calc R . .
C33 C 0.4829(9) 0.8683(7) -0.1834(6) 0.067(3) Uani 1 1 d . . .
H33 H 0.5084 0.9245 -0.2070 0.080 Uiso 1 1 calc R . .
C34 C 0.4589(4) 0.8863(3) -0.1064(2) 0.0107(8) Uiso 1 1 d . . .
H34 H 0.4644 0.9473 -0.0740 0.013 Uiso 1 1 calc R . .
C35 C 0.4211(6) 0.7663(5) -0.0986(4) 0.0334(14) Uani 1 1 d . . .
C36 C 0.3896(6) 0.7262(5) -0.0345(4) 0.0324(14) Uani 1 1 d . . .
C37 C 0.3901(7) 0.7917(5) 0.0297(4) 0.0419(17) Uani 1 1 d . . .
H37 H 0.4071 0.8639 0.0303 0.050 Uiso 1 1 calc R . .
C38 C 0.3670(6) 0.7540(5) 0.0908(4) 0.0364(15) Uani 1 1 d . . .
C39 C 0.3745(8) 0.8316(6) 0.1571(5) 0.0492(19) Uani 1 1 d . . .
S14 S 0.4223(3) 0.6841(2) -0.16997(16) 0.0747(7) Uani 1 1 d . . .
F4 F 0.3175(7) 0.7946(4) 0.2066(3) 0.102(3) Uani 1 1 d . . .
F5 F 0.4828(5) 0.8596(5) 0.1854(3) 0.089(2) Uani 1 1 d . . .
F6 F 0.3323(7) 0.9177(4) 0.1454(3) 0.093(2) Uani 1 1 d . . .
C40 C -0.042(5) -0.048(3) -0.2941(18) 0.33(4) Uani 0.690(3) 1 d P B 3
H40A H -0.0695 -0.0321 -0.3414 0.401 Uiso 0.690(3) 1 calc PR B 3
H40B H -0.0467 -0.1229 -0.2942 0.401 Uiso 0.690(3) 1 calc PR B 3
Cl2 Cl -0.1048(10) 0.0037(7) -0.2368(4) 0.188(4) Uani 0.690(3) 1 d P B 3
Cl1 Cl 0.1307(13) 0.0333(7) -0.2540(5) 0.226(6) Uani 0.690(3) 1 d P B 3

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Yb1 0.01841(14) 0.02355(14) 0.02916(15) 0.00462(9) 0.00178(9) -0.00005(9)
O1 0.022(2) 0.029(2) 0.038(2) 0.0040(18) 0.0071(17) 0.0036(17)
N1 0.017(2) 0.030(3) 0.040(3) -0.002(2) 0.002(2) 0.001(2)
C1 0.022(3) 0.037(4) 0.046(4) 0.000(3) 0.008(3) 0.000(3)
C2 0.035(4) 0.050(4) 0.050(4) -0.006(3) 0.009(3) 0.002(3)
C3 0.031(4) 0.048(4) 0.061(5) -0.004(4) 0.017(3) 0.006(3)
C4 0.023(3) 0.038(4) 0.077(6) 0.010(4) 0.015(3) 0.008(3)
C5 0.016(3) 0.033(3) 0.047(4) 0.006(3) 0.004(2) 0.000(2)
N2 0.028(3) 0.027(3) 0.049(3) 0.009(2) 0.005(2) 0.003(2)
O8 0.050(3) 0.041(3) 0.068(4) 0.019(3) 0.010(3) 0.009(2)
C6 0.031(3) 0.027(3) 0.048(4) 0.011(3) 0.003(3) -0.001(3)
C7 0.026(3) 0.035(3) 0.053(4) 0.022(3) -0.005(3) -0.004(3)
C8 0.047(4) 0.034(4) 0.043(4) 0.019(3) -0.008(3) 0.001(3)
C9 0.047(4) 0.053(5) 0.044(4) 0.022(4) -0.004(3) 0.009(4)
C10 0.054(5) 0.058(5) 0.051(5) 0.015(4) 0.000(4) 0.009(4)
C11 0.055(6) 0.120(10) 0.064(6) 0.041(7) 0.011(5) 0.003(6)
C12 0.45(5) 0.118(17) 0.27(3) 0.000(19) 0.19(3) -0.11(2)
C13 0.068(7) 0.151(12) 0.053(6) 0.039(7) 0.012(5) 0.040(8)
C14 0.17(2) 0.42(4) 0.161(18) 0.17(2) 0.089(15) 0.19(2)
S1 0.0843(16) 0.0426(11) 0.0371(10) 0.0099(8) -0.0061(10) 0.0088(10)
S2 0.0535(12) 0.0451(11) 0.0602(12) 0.0294(9) 0.0081(9) 0.0092(9)
S3 0.105(2) 0.104(2) 0.0511(14) 0.0162(14) 0.0103(14) 0.0451(19)
S4 0.0669(15) 0.0678(15) 0.0624(14) 0.0313(12) 0.0184(11) 0.0028(12)
S5 0.129(3) 0.302(7) 0.089(2) 0.106(4) 0.061(2) 0.127(4)
S6 0.104(3) 0.175(4) 0.127(3) 0.088(3) 0.036(3) -0.021(3)
O2 0.0145(19) 0.031(2) 0.032(2) 0.0008(17) 0.0008(16) -0.0016(16)
O3 0.019(2) 0.032(2) 0.033(2) 0.0034(18) 0.0009(17) 0.0003(17)
C15 0.022(3) 0.023(3) 0.031(3) 0.005(2) 0.001(2) -0.001(2)
C16 0.027(3) 0.027(3) 0.031(3) 0.006(2) 0.001(2) 0.000(2)
C17 0.029(3) 0.056(4) 0.028(3) -0.002(3) 0.001(3) 0.002(3)
C18 0.072(6) 0.093(7) 0.027(4) 0.013(4) -0.010(4) -0.035(5)
C19 0.032(5) 0.050(6) 0.029(5) -0.001(4) 0.003(4) 0.001(4)
C20 0.041(6) 0.070(8) 0.034(6) 0.013(5) -0.005(5) -0.005(5)
C21 0.114(14) 0.093(12) 0.057(9) 0.027(8) 0.022(9) 0.036(11)
C22 0.043(6) 0.056(7) 0.031(5) 0.001(5) -0.001(4) -0.006(5)
C23 0.065(10) 0.136(16) 0.054(9) 0.003(9) 0.007(7) 0.023(10)
S7 0.0360(9) 0.0459(10) 0.0361(9) 0.0051(7) -0.0061(7) -0.0093(7)
S8 0.0475(11) 0.0787(15) 0.0305(9) -0.0062(9) 0.0019(8) 0.0036(10)
S9 0.0345(13) 0.0639(18) 0.0259(12) 0.0046(11) 0.0011(10) -0.0035(12)
S10 0.0427(16) 0.088(2) 0.0252(12) 0.0003(13) 0.0041(11) 0.0003(15)
S11 0.0413(16) 0.096(3) 0.0465(17) 0.0141(17) -0.0056(13) 0.0066(16)
S12 0.062(2) 0.106(3) 0.0341(15) 0.0246(17) -0.0071(14) -0.013(2)
C19M 0.067(18) 0.051(15) 0.029(12) 0.008(10) 0.003(11) 0.005(13)
C20M 0.065(19) 0.051(16) 0.052(16) -0.012(12) 0.018(14) -0.011(13)
C22M 0.08(2) 0.09(2) 0.047(16) -0.033(15) 0.001(15) 0.036(19)
C23M 0.21(6) 0.10(3) 0.13(4) 0.07(3) -0.11(4) -0.12(4)
S10M 0.071(5) 0.076(5) 0.039(4) -0.009(3) 0.015(3) -0.015(4)
S9M 0.064(5) 0.061(4) 0.045(4) -0.007(3) 0.007(3) -0.017(3)
S11M 0.061(5) 0.055(4) 0.057(4) -0.014(3) -0.002(4) -0.007(4)
S12M 0.077(5) 0.063(5) 0.039(3) -0.007(3) 0.001(3) 0.004(4)
O4 0.031(2) 0.028(2) 0.039(3) 0.0083(19) 0.0021(19) -0.0004(18)
O5 0.033(2) 0.032(2) 0.032(2) 0.0091(18) 0.0023(18) -0.0004(19)
C24 0.090(9) 0.041(5) 0.128(11) -0.031(6) -0.033(8) 0.020(5)
C25 0.076(8) 0.042(5) 0.120(10) 0.007(6) 0.019(7) -0.009(5)
C26 0.039(4) 0.026(3) 0.076(6) 0.015(3) 0.006(4) -0.006(3)
C27 0.029(4) 0.031(3) 0.065(5) 0.008(3) -0.007(3) 0.002(3)
C28 0.023(3) 0.031(3) 0.051(4) 0.011(3) -0.004(3) -0.001(3)
C29 0.034(4) 0.037(4) 0.052(4) 0.020(3) 0.005(3) -0.003(3)
C30 0.027(3) 0.049(4) 0.035(4) 0.013(3) 0.002(3) -0.003(3)
C31 0.055(5) 0.068(6) 0.042(4) 0.025(4) 0.013(4) -0.006(4)
S13 0.0624(14) 0.0408(11) 0.0691(14) -0.0021(10) -0.0023(11) 0.0047(10)
F1 0.117(5) 0.079(4) 0.052(3) 0.030(3) 0.022(3) -0.011(4)
F3 0.086(4) 0.114(5) 0.059(3) 0.028(3) 0.039(3) 0.040(4)
F2 0.076(4) 0.113(5) 0.034(3) 0.017(3) 0.001(2) -0.021(3)
O6 0.027(2) 0.027(2) 0.037(2) 0.0011(18) 0.0063(18) -0.0020(17)
O7 0.026(2) 0.024(2) 0.036(2) 0.0054(17) 0.0027(17) -0.0020(17)
C32 0.046(5) 0.064(5) 0.053(5) 0.021(4) 0.004(4) -0.009(4)
C33 0.066(6) 0.051(5) 0.085(7) 0.032(5) -0.003(5) -0.004(4)
C35 0.025(3) 0.028(3) 0.047(4) 0.013(3) 0.001(3) -0.003(2)
C36 0.023(3) 0.024(3) 0.050(4) 0.011(3) 0.004(3) 0.001(2)
C37 0.045(4) 0.022(3) 0.058(5) 0.005(3) 0.009(3) -0.003(3)
C38 0.030(3) 0.028(3) 0.048(4) 0.000(3) 0.003(3) -0.003(3)
C39 0.053(5) 0.035(4) 0.057(5) -0.004(3) 0.014(4) -0.002(3)
S14 0.0653(16) 0.0865(19) 0.0746(17) 0.0285(14) 0.0039(13) 0.0043(14)
F4 0.158(7) 0.058(3) 0.082(4) -0.027(3) 0.065(4) -0.024(4)
F5 0.071(4) 0.099(5) 0.076(4) -0.043(3) -0.010(3) -0.003(3)
F6 0.146(6) 0.054(3) 0.076(4) -0.019(3) -0.003(4) 0.046(4)
C40 0.65(11) 0.25(5) 0.12(3) -0.03(3) -0.07(4) 0.32(6)
Cl2 0.229(10) 0.189(8) 0.124(6) -0.051(5) 0.055(6) -0.020(7)
Cl1 0.401(18) 0.119(6) 0.148(7) 0.009(5) -0.063(9) 0.077(8)

_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 O2 2.256(4) 2_665 ?
Yb1 O7 2.266(4) . ?
Yb1 O1 2.268(4) . ?
Yb1 O4 2.272(4) . ?
Yb1 O6 2.274(4) . ?
Yb1 O5 2.277(4) . ?
Yb1 O3 2.411(4) . ?
Yb1 O2 2.506(4) . ?
Yb1 C15 2.826(6) . ?
Yb1 Yb1 3.8913(5) 2_665 ?
O1 N1 1.338(6) . ?
N1 C1 1.349(9) . ?
N1 C5 1.363(8) . ?
C1 C2 1.368(10) . ?
C2 C3 1.387(12) . ?
C3 C4 1.352(11) . ?
C4 C5 1.415(9) . ?
C5 N2 1.376(9) . ?
N2 C6 1.354(9) . ?
O8 C6 1.234(8) . ?
C6 C7 1.440(11) . ?
C7 C8 1.340(10) . ?
C7 S2 1.773(7) . ?
C8 S1 1.728(8) . ?
C9 C10 1.319(12) . ?
C9 S2 1.747(9) . ?
C9 S1 1.779(8) . ?
C10 S3 1.753(10) . ?
C10 S4 1.760(9) . ?
C11 C13 1.303(17) . ?
C11 S6 1.748(12) . ?
C11 S4 1.774(11) . ?
C12 S6 1.77(2) . ?
C13 S5 1.740(12) . ?
C13 S3 1.763(14) . ?
C14 S5 1.814(17) . ?
O2 C15 1.293(7) . ?
O2 Yb1 2.256(4) 2_665 ?
O3 C15 1.247(7) . ?
C15 C16 1.474(8) . ?
C16 C17 1.337(9) . ?
C16 S7 1.758(6) . ?
C17 S8 1.721(7) . ?
C18 C19 1.363(13) . ?
C18 C19M 1.59(3) . ?
C18 S7 1.730(9) . ?
C18 S8 1.773(10) . ?
C19 S10 1.752(10) . ?
C19 S9 1.757(10) . ?
C20 C22 1.344(16) . ?
C20 S12 1.752(11) . ?
C20 S10 1.780(12) . ?
C21 S12 1.743(18) . ?
C22 S11 1.718(12) . ?
C22 S9 1.757(11) . ?
C23 S11 1.832(15) . ?
C19M S9M 1.74(3) . ?
C19M S10M 1.75(3) . ?
C20M C22M 1.33(3) . ?
C20M S12M 1.74(3) . ?
C20M S10M 1.77(3) . ?
C20M C23M 1.78(3) 2_554 ?
C21M S12M 2.09(2) . ?
C22M C23M 1.54(3) 2_554 ?
C22M S11M 1.72(2) . ?
C22M S9M 1.791(18) . ?
C22M S11M 1.90(2) 2_554 ?
C23M S11M 1.39(2) . ?
S11M C23M 1.35(2) 2_554 ?
S11M S11M 1.434(18) 2_554 ?
S11M C22M 1.90(2) 2_554 ?
S12M C23M 1.95(2) 2_554 ?
O4 C28 1.254(8) . ?
O5 C30 1.284(8) . ?
C24 C25 1.364(18) . ?
C24 S13 1.712(12) . ?
C25 C26 1.319(14) . ?
C26 C27 1.443(10) . ?
C27 C28 1.452(10) . ?
C27 S13 1.699(9) . ?
C28 C29 1.438(11) . ?
C29 C30 1.333(10) . ?
C30 C31 1.544(10) . ?
C31 F1 1.311(10) . ?
C31 F2 1.334(10) . ?
C31 F3 1.346(11) . ?
O6 C38 1.273(8) . ?
O7 C36 1.265(7) . ?
C32 C33 1.369(13) . ?
C32 S14 1.617(9) . ?
C33 C34 1.529(12) . ?
C34 C35 1.625(8) . ?
C35 C36 1.462(10) . ?
C35 S14 1.646(8) . ?
C36 C37 1.418(10) . ?
C37 C38 1.370(11) . ?
C38 C39 1.526(10) . ?
C39 F5 1.308(10) . ?
C39 F4 1.317(10) . ?
C39 F6 1.326(10) . ?
C40 Cl2 1.51(4) . ?
C40 Cl1 2.17(6) . ?

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
O2 Yb1 O7 88.33(15) 2_665 . ?
O2 Yb1 O1 160.70(15) 2_665 . ?
O7 Yb1 O1 88.80(15) . . ?
O2 Yb1 O4 98.37(15) 2_665 . ?
O7 Yb1 O4 139.53(16) . . ?
O1 Yb1 O4 96.17(16) . . ?
O2 Yb1 O6 80.46(15) 2_665 . ?
O7 Yb1 O6 73.53(16) . . ?
O1 Yb1 O6 80.43(15) . . ?
O4 Yb1 O6 146.92(17) . . ?
O2 Yb1 O5 89.42(16) 2_665 . ?
O7 Yb1 O5 147.17(16) . . ?
O1 Yb1 O5 82.73(16) . . ?
O4 Yb1 O5 73.14(16) . . ?
O6 Yb1 O5 73.80(16) . . ?
O2 Yb1 O3 123.76(14) 2_665 . ?
O7 Yb1 O3 72.51(15) . . ?
O1 Yb1 O3 73.23(15) . . ?
O4 Yb1 O3 70.68(15) . . ?
O6 Yb1 O3 136.96(15) . . ?
O5 Yb1 O3 133.47(15) . . ?
O2 Yb1 O2 70.51(16) 2_665 . ?
O7 Yb1 O2 70.14(15) . . ?
O1 Yb1 O2 125.99(14) . . ?
O4 Yb1 O2 74.68(15) . . ?
O6 Yb1 O2 133.46(14) . . ?
O5 Yb1 O2 138.76(15) . . ?
O3 Yb1 O2 53.28(13) . . ?
O2 Yb1 C15 97.73(16) 2_665 . ?
O7 Yb1 C15 68.97(16) . . ?
O1 Yb1 C15 99.03(16) . . ?
O4 Yb1 C15 70.59(16) . . ?
O6 Yb1 C15 142.49(16) . . ?
O5 Yb1 C15 143.66(16) . . ?
O3 Yb1 C15 26.04(15) . . ?
O2 Yb1 C15 27.24(15) . . ?
O2 Yb1 Yb1 37.38(10) 2_665 2_665 ?
O7 Yb1 Yb1 76.37(11) . 2_665 ?
O1 Yb1 Yb1 157.76(11) . 2_665 ?
O4 Yb1 Yb1 85.08(12) . 2_665 ?
O6 Yb1 Yb1 110.30(11) . 2_665 ?
O5 Yb1 Yb1 118.58(11) . 2_665 ?
O3 Yb1 Yb1 86.39(10) . 2_665 ?
O2 Yb1 Yb1 33.12(9) . 2_665 ?
C15 Yb1 Yb1 60.35(12) . 2_665 ?
N1 O1 Yb1 123.8(3) . . ?
O1 N1 C1 119.9(5) . . ?
O1 N1 C5 117.4(5) . . ?
C1 N1 C5 122.7(6) . . ?
N1 C1 C2 118.9(7) . . ?
C1 C2 C3 120.2(7) . . ?
C4 C3 C2 120.7(7) . . ?
C3 C4 C5 119.0(7) . . ?
N1 C5 N2 114.0(6) . . ?
N1 C5 C4 118.4(7) . . ?
N2 C5 C4 127.6(7) . . ?
C6 N2 C5 127.2(6) . . ?
O8 C6 N2 123.2(7) . . ?
O8 C6 C7 121.1(6) . . ?
N2 C6 C7 115.7(6) . . ?
C8 C7 C6 129.1(6) . . ?
C8 C7 S2 116.3(6) . . ?
C6 C7 S2 114.6(5) . . ?
C7 C8 S1 118.9(6) . . ?
C10 C9 S2 124.0(7) . . ?
C10 C9 S1 121.7(7) . . ?
S2 C9 S1 114.3(5) . . ?
C9 C10 S3 123.6(7) . . ?
C9 C10 S4 122.3(7) . . ?
S3 C10 S4 114.0(5) . . ?
C13 C11 S6 124.4(10) . . ?
C13 C11 S4 118.1(9) . . ?
S6 C11 S4 117.1(8) . . ?
C11 C13 S5 125.9(11) . . ?
C11 C13 S3 117.3(9) . . ?
S5 C13 S3 116.4(9) . . ?
C8 S1 C9 93.5(4) . . ?
C9 S2 C7 93.6(4) . . ?
C10 S3 C13 94.4(6) . . ?
C10 S4 C11 93.5(5) . . ?
C13 S5 C14 101.8(7) . . ?
C11 S6 C12 102.4(8) . . ?
C15 O2 Yb1 160.1(4) . 2_665 ?
C15 O2 Yb1 90.3(3) . . ?
Yb1 O2 Yb1 109.49(16) 2_665 . ?
C15 O3 Yb1 95.9(3) . . ?
O3 C15 O2 120.6(5) . . ?
O3 C15 C16 119.2(5) . . ?
O2 C15 C16 120.2(5) . . ?
O3 C15 Yb1 58.1(3) . . ?
O2 C15 Yb1 62.5(3) . . ?
C16 C15 Yb1 177.3(4) . . ?
C17 C16 C15 127.1(6) . . ?
C17 C16 S7 117.5(5) . . ?
C15 C16 S7 115.1(4) . . ?
C16 C17 S8 117.9(5) . . ?
C19 C18 C19M 55.0(11) . . ?
C19 C18 S7 116.6(8) . . ?
C19M C18 S7 127.5(11) . . ?
C19 C18 S8 126.4(7) . . ?
C19M C18 S8 101.7(12) . . ?
S7 C18 S8 115.0(4) . . ?
C18 C19 S10 123.0(8) . . ?
C18 C19 S9 123.5(8) . . ?
S10 C19 S9 113.3(5) . . ?
C22 C20 S12 124.6(9) . . ?
C22 C20 S10 117.7(9) . . ?
S12 C20 S10 116.9(7) . . ?
C20 C22 S11 124.0(9) . . ?
C20 C22 S9 115.6(9) . . ?
S11 C22 S9 119.5(7) . . ?
C18 S7 C16 94.2(4) . . ?
C17 S8 C18 94.5(4) . . ?
C19 S9 C22 94.9(5) . . ?
C19 S10 C20 93.2(5) . . ?
C22 S11 C23 103.1(6) . . ?
C21 S12 C20 104.0(7) . . ?
C18 C19M S9M 113.7(16) . . ?
C18 C19M S10M 128.1(18) . . ?
S9M C19M S10M 116.1(15) . . ?
C22M C20M S12M 125(2) . . ?
C22M C20M S10M 116.6(19) . . ?
S12M C20M S10M 118.0(17) . . ?
C22M C20M C23M 57.5(15) . 2_554 ?
S12M C20M C23M 67.2(11) . 2_554 ?
S10M C20M C23M 170(2) . 2_554 ?
C20M C22M C23M 76.1(18) . 2_554 ?
C20M C22M S11M 124.5(16) . . ?
C23M C22M S11M 48.7(11) 2_554 . ?
C20M C22M S9M 117.9(16) . . ?
C23M C22M S9M 165(2) 2_554 . ?
S11M C22M S9M 117.6(12) . . ?
C20M C22M S11M 93.9(17) . 2_554 ?
C23M C22M S11M 46.4(11) 2_554 2_554 ?
S11M C22M S11M 46.4(6) . 2_554 ?
S9M C22M S11M 131.5(11) . 2_554 ?
C19M S10M C20M 95.0(13) . . ?
C19M S9M C22M 93.9(11) . . ?
C23M S11M C23M 117.1(11) 2_554 . ?
C23M S11M S11M 60.0(10) 2_554 2_554 ?
C23M S11M S11M 57.1(10) . 2_554 ?
C23M S11M C22M 59.0(11) 2_554 . ?
C23M S11M C22M 101.9(11) . . ?
S11M S11M C22M 73.4(9) 2_554 . ?
C23M S11M C22M 95.1(10) 2_554 2_554 ?
C23M S11M C22M 53.3(11) . 2_554 ?
S11M S11M C22M 60.1(8) 2_554 2_554 ?
C22M S11M C22M 133.6(6) . 2_554 ?
C20M S12M C23M 57.4(11) . 2_554 ?
C20M S12M C21M 120.6(12) . . ?
C23M S12M C21M 145.8(6) 2_554 . ?
C28 O4 Yb1 135.4(5) . . ?
C30 O5 Yb1 131.5(4) . . ?
C25 C24 S13 112.4(8) . . ?
C26 C25 C24 113.5(9) . . ?
C25 C26 C27 113.4(9) . . ?
C26 C27 C28 131.1(8) . . ?
C26 C27 S13 109.4(6) . . ?
C28 C27 S13 119.2(6) . . ?
O4 C28 C29 122.7(6) . . ?
O4 C28 C27 118.2(7) . . ?
C29 C28 C27 119.1(6) . . ?
C30 C29 C28 120.4(6) . . ?
O5 C30 C29 130.4(7) . . ?
O5 C30 C31 111.9(6) . . ?
C29 C30 C31 117.7(7) . . ?
F1 C31 F2 107.3(7) . . ?
F1 C31 F3 107.6(7) . . ?
F2 C31 F3 106.6(8) . . ?
F1 C31 C30 113.9(8) . . ?
F2 C31 C30 110.9(6) . . ?
F3 C31 C30 110.1(7) . . ?
C27 S13 C24 91.3(6) . . ?
C38 O6 Yb1 133.4(4) . . ?
C36 O7 Yb1 138.0(4) . . ?
C33 C32 S14 113.8(8) . . ?
C32 C33 C34 119.0(7) . . ?
C33 C34 C35 96.5(5) . . ?
C36 C35 C34 126.1(6) . . ?
C36 C35 S14 118.4(5) . . ?
C34 C35 S14 115.5(4) . . ?
O7 C36 C37 121.9(6) . . ?
O7 C36 C35 116.3(6) . . ?
C37 C36 C35 121.8(6) . . ?
C38 C37 C36 122.0(6) . . ?
O6 C38 C37 128.6(6) . . ?
O6 C38 C39 114.0(6) . . ?
C37 C38 C39 117.4(6) . . ?
F5 C39 F4 105.8(8) . . ?
F5 C39 F6 105.8(7) . . ?
F4 C39 F6 107.1(7) . . ?
F5 C39 C38 112.1(7) . . ?
F4 C39 C38 112.6(6) . . ?
F6 C39 C38 113.0(7) . . ?
C32 S14 C35 95.3(4) . . ?
Cl2 C40 Cl1 95(2) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         2.381
_refine_diff_density_min         -1.992
_refine_diff_density_rms         0.291