# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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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_publication_text

_audit_update_record             
;
2014-06-06 # Formatted by publCIF
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H74 F2 O4 Yb2'
_chemical_formula_sum            'C74 H74 F2 O4 Yb2'
_chemical_formula_weight         1411.41

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'
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   P21/n
_space_group_name_Hall           '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9940(4)
_cell_length_b                   12.4469(4)
_cell_length_c                   18.4353(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.132(2)
_cell_angle_gamma                90.00
_cell_volume                     2969.68(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       'rectangular prism'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2986
_exptl_absorpt_correction_T_max  0.5029
_exptl_absorpt_process_details   SADABS

_exptl_special_details           ?

_diffrn_ambient_temperature      123(1)
_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  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41015
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6808
_reflns_number_gt                5699
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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)+(0.0218P)²+3.8231P] where P=(Fo²+2Fc²)/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         6808
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.546072(9) 0.467285(10) 0.092767(7) 0.01687(5) Uani 1 1 d . . .
F1 F 0.40575(13) 0.52134(14) 0.02130(10) 0.0230(4) Uani 1 1 d . . .
O2 O 0.65105(17) 0.30383(18) 0.09316(12) 0.0259(5) Uani 1 1 d . . .
C18 C 0.6379(2) 0.7587(2) 0.08927(16) 0.0200(6) Uani 1 1 d . . .
O1 O 0.41739(18) 0.34940(18) 0.14198(13) 0.0280(5) Uani 1 1 d . . .
C7 C 0.5301(2) 0.4185(3) 0.31766(18) 0.0224(7) Uani 1 1 d . . .
H7 H 0.5661 0.3687 0.2901 0.027 Uiso 1 1 calc R . .
C1 C 0.6703(2) 0.5268(2) 0.21642(16) 0.0191(6) Uani 1 1 d . . .
H1 H 0.7064 0.4689 0.2407 0.023 Uiso 1 1 calc R . .
C37 C 0.6953(3) 0.2471(3) 0.15687(18) 0.0289(8) Uani 1 1 d . . .
H37A H 0.6810 0.1691 0.1525 0.035 Uiso 1 1 calc R . .
H37B H 0.6669 0.2744 0.2014 0.035 Uiso 1 1 calc R . .
C9 C 0.4381(2) 0.4546(3) 0.42214(18) 0.0257(7) Uani 1 1 d . . .
H9 H 0.4121 0.4311 0.4660 0.031 Uiso 1 1 calc R . .
C13 C 0.3533(2) 0.6899(3) 0.16684(18) 0.0246(7) Uani 1 1 d . . .
H13 H 0.3389 0.6154 0.1609 0.030 Uiso 1 1 calc R . .
C12 C 0.4553(2) 0.7239(3) 0.18038(16) 0.0192(6) Uani 1 1 d . . .
C24 C 0.8112(2) 0.5839(2) 0.13414(17) 0.0193(6) Uani 1 1 d . . .
C19 C 0.5597(2) 0.7840(3) 0.03535(17) 0.0234(7) Uani 1 1 d . . .
H19 H 0.5019 0.7375 0.0269 0.028 Uiso 1 1 calc R . .
C6 C 0.5171(2) 0.5245(2) 0.29261(16) 0.0181(6) Uani 1 1 d . . .
C29 C 0.8992(2) 0.5637(3) 0.18191(18) 0.0244(7) Uani 1 1 d . . .
H29 H 0.8920 0.5503 0.2319 0.029 Uiso 1 1 calc R . .
C31 C 0.3125(3) 0.1983(3) 0.16416(19) 0.0276(7) Uani 1 1 d . . .
H31A H 0.3121 0.1372 0.1297 0.033 Uiso 1 1 calc R . .
H31B H 0.2871 0.1731 0.2103 0.033 Uiso 1 1 calc R . .
C34 C 0.7219(3) 0.2831(3) 0.03828(19) 0.0360(9) Uani 1 1 d . . .
H34A H 0.7177 0.3409 0.0013 0.043 Uiso 1 1 calc R . .
H34B H 0.7054 0.2137 0.0136 0.043 Uiso 1 1 calc R . .
C26 C 0.9235(3) 0.6022(3) 0.03667(18) 0.0269(7) Uani 1 1 d . . .
H26 H 0.9316 0.6156 -0.0132 0.032 Uiso 1 1 calc R . .
C11 C 0.4613(2) 0.5942(3) 0.33417(17) 0.0205(6) Uani 1 1 d . . .
H11 H 0.4497 0.6662 0.3184 0.025 Uiso 1 1 calc R . .
C3 C 0.5448(2) 0.6501(2) 0.18169(16) 0.0173(6) Uani 1 1 d . . .
C15 C 0.2920(3) 0.8718(3) 0.17064(18) 0.0293(8) Uani 1 1 d . . .
H15 H 0.2366 0.9219 0.1669 0.035 Uiso 1 1 calc R . .
C16 C 0.3919(3) 0.9068(3) 0.18470(18) 0.0279(7) Uani 1 1 d . . .
H16 H 0.4058 0.9813 0.1909 0.033 Uiso 1 1 calc R . .
C25 C 0.8252(2) 0.6011(3) 0.06056(17) 0.0239(7) Uani 1 1 d . . .
H25 H 0.7667 0.6120 0.0266 0.029 Uiso 1 1 calc R . .
C4 C 0.6294(2) 0.6663(2) 0.13916(16) 0.0176(6) Uani 1 1 d . . .
C2 C 0.5707(2) 0.5628(2) 0.22991(16) 0.0179(6) Uani 1 1 d . . .
C5 C 0.7074(2) 0.5903(2) 0.16129(16) 0.0187(6) Uani 1 1 d . . .
C23 C 0.7229(2) 0.8282(3) 0.09861(18) 0.0243(7) Uani 1 1 d . . .
H23 H 0.7776 0.8121 0.1347 0.029 Uiso 1 1 calc R . .
C8 C 0.4919(2) 0.3846(3) 0.38132(18) 0.0254(7) Uani 1 1 d . . .
H8 H 0.5026 0.3125 0.3972 0.031 Uiso 1 1 calc R . .
C14 C 0.2725(3) 0.7632(3) 0.16194(18) 0.0300(8) Uani 1 1 d . . .
H14 H 0.2034 0.7386 0.1525 0.036 Uiso 1 1 calc R . .
C27 C 1.0098(3) 0.5840(3) 0.08469(19) 0.0268(7) Uani 1 1 d . . .
H27 H 1.0770 0.5859 0.0682 0.032 Uiso 1 1 calc R . .
C21 C 0.6495(3) 0.9443(3) 0.0043(2) 0.0324(9) Uani 1 1 d . . .
H4 H 0.6528 1.0076 -0.0242 0.039 Uiso 1 1 calc R . .
C22 C 0.7292(3) 0.9197(3) 0.0566(2) 0.0306(8) Uani 1 1 d . . .
H22 H 0.7878 0.9653 0.0635 0.037 Uiso 1 1 calc R . .
C33 C 0.3132(3) 0.3887(3) 0.1446(2) 0.0333(8) Uani 1 1 d . . .
H33A H 0.2962 0.4430 0.1061 0.040 Uiso 1 1 calc R . .
H33B H 0.3039 0.4212 0.1926 0.040 Uiso 1 1 calc R . .
C17 C 0.4729(2) 0.8336(3) 0.18988(17) 0.0231(7) Uani 1 1 d . . .
H17 H 0.5416 0.8589 0.2001 0.028 Uiso 1 1 calc R . .
C10 C 0.4225(2) 0.5593(3) 0.39834(18) 0.0243(7) Uani 1 1 d . . .
H10 H 0.3852 0.6079 0.4259 0.029 Uiso 1 1 calc R . .
C35 C 0.8284(3) 0.2795(4) 0.0786(2) 0.0435(10) Uani 1 1 d . . .
H35A H 0.8672 0.3462 0.0701 0.052 Uiso 1 1 calc R . .
H35B H 0.8681 0.2173 0.0626 0.052 Uiso 1 1 calc R . .
C28 C 0.9970(3) 0.5630(3) 0.1567(2) 0.0276(7) Uani 1 1 d . . .
H28 H 1.0557 0.5478 0.1896 0.033 Uiso 1 1 calc R . .
C36 C 0.8097(3) 0.2690(3) 0.1590(2) 0.0356(9) Uani 1 1 d . . .
H36A H 0.8502 0.2089 0.1823 0.043 Uiso 1 1 calc R . .
H36B H 0.8281 0.3361 0.1859 0.043 Uiso 1 1 calc R . .
C20 C 0.5655(3) 0.8769(3) -0.00627(18) 0.0300(8) Uani 1 1 d . . .
H20 H 0.5109 0.8939 -0.0422 0.036 Uiso 1 1 calc R . .
C32 C 0.2463(3) 0.2898(3) 0.1319(2) 0.0408(10) Uani 1 1 d . . .
H32A H 0.2278 0.2783 0.0792 0.049 Uiso 1 1 calc R . .
H32B H 0.1821 0.2966 0.1566 0.049 Uiso 1 1 calc R . .
C30 C 0.4203(3) 0.2459(3) 0.1776(2) 0.0332(8) Uani 1 1 d . . .
H30A H 0.4395 0.2542 0.2305 0.040 Uiso 1 1 calc R . .
H30B H 0.4717 0.1985 0.1572 0.040 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 F1 2.2515(17) 3_665 ?
Yb1 F1 2.2546(18) . ?
Yb1 O2 2.449(2) . ?
Yb1 O1 2.458(2) . ?
Yb1 C1 2.773(3) . ?
Yb1 C2 2.786(3) . ?
Yb1 C5 2.804(3) . ?
Yb1 C3 2.805(3) . ?
Yb1 C4 2.806(3) . ?
Yb1 Yb1 3.6143(3) 3_665 ?
F1 Yb1 2.2515(17) 3_665 ?
O2 C37 1.445(4) . ?
O2 C34 1.450(4) . ?
C18 C19 1.393(4) . ?
C18 C23 1.401(4) . ?
C18 C4 1.483(4) . ?
O1 C33 1.445(4) . ?
O1 C30 1.446(4) . ?
C7 C8 1.381(4) . ?
C7 C6 1.404(4) . ?
C7 H7 0.9500 . ?
C1 C5 1.407(4) . ?
C1 C2 1.412(4) . ?
C1 H1 0.9500 . ?
C37 C36 1.508(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C9 C8 1.381(5) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C13 C14 1.388(4) . ?
C13 C12 1.392(4) . ?
C13 H13 0.9500 . ?
C12 C17 1.393(4) . ?
C12 C3 1.481(4) . ?
C24 C25 1.401(4) . ?
C24 C29 1.402(4) . ?
C24 C5 1.481(4) . ?
C19 C20 1.394(5) . ?
C19 H19 0.9500 . ?
C6 C11 1.402(4) . ?
C6 C2 1.480(4) . ?
C29 C28 1.392(4) . ?
C29 H29 0.9500 . ?
C31 C32 1.516(5) . ?
C31 C30 1.521(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C34 C35 1.513(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C26 C27 1.384(5) . ?
C26 C25 1.388(4) . ?
C26 H26 0.9500 . ?
C11 C10 1.396(4) . ?
C11 H11 0.9500 . ?
C3 C4 1.421(4) . ?
C3 C2 1.425(4) . ?
C15 C16 1.372(5) . ?
C15 C14 1.382(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(4) . ?
C16 H16 0.9500 . ?
C25 H25 0.9500 . ?
C4 C5 1.420(4) . ?
C23 C22 1.384(5) . ?
C23 H23 0.9500 . ?
C8 H8 0.9500 . ?
C14 H14 0.9500 . ?
C27 C28 1.377(5) . ?
C27 H27 0.9500 . ?
C21 C20 1.377(5) . ?
C21 C22 1.384(5) . ?
C21 H4 0.9500 . ?
C22 H22 0.9500 . ?
C33 C32 1.513(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C17 H17 0.9500 . ?
C10 H10 0.9500 . ?
C35 C36 1.529(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C28 H28 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C20 H20 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Yb1 F1 73.34(7) 3_665 . ?
F1 Yb1 O2 81.59(7) 3_665 . ?
F1 Yb1 O2 132.12(7) . . ?
F1 Yb1 O1 129.59(7) 3_665 . ?
F1 Yb1 O1 81.52(7) . . ?
O2 Yb1 O1 84.27(8) . . ?
F1 Yb1 C1 124.12(8) 3_665 . ?
F1 Yb1 C1 141.39(8) . . ?
O2 Yb1 C1 86.35(8) . . ?
O1 Yb1 C1 102.77(8) . . ?
F1 Yb1 C2 143.29(8) 3_665 . ?
F1 Yb1 C2 115.11(8) . . ?
O2 Yb1 C2 109.45(8) . . ?
O1 Yb1 C2 86.93(8) . . ?
C1 Yb1 C2 29.42(8) . . ?
F1 Yb1 C5 97.31(8) 3_665 . ?
F1 Yb1 C5 129.31(8) . . ?
O2 Yb1 C5 93.34(8) . . ?
O1 Yb1 C5 131.72(8) . . ?
C1 Yb1 C5 29.21(9) . . ?
C2 Yb1 C5 48.52(8) . . ?
F1 Yb1 C3 120.76(8) 3_665 . ?
F1 Yb1 C3 93.03(7) . . ?
O2 Yb1 C3 134.78(8) . . ?
O1 Yb1 C3 103.22(8) . . ?
C1 Yb1 C3 48.43(9) . . ?
C2 Yb1 C3 29.53(9) . . ?
C5 Yb1 C3 48.49(8) . . ?
F1 Yb1 C4 95.57(8) 3_665 . ?
F1 Yb1 C4 100.64(8) . . ?
O2 Yb1 C4 122.19(8) . . ?
O1 Yb1 C4 132.15(8) . . ?
C1 Yb1 C4 48.20(9) . . ?
C2 Yb1 C4 48.47(9) . . ?
C5 Yb1 C4 29.32(8) . . ?
C3 Yb1 C4 29.33(8) . . ?
F1 Yb1 Yb1 36.70(4) 3_665 3_665 ?
F1 Yb1 Yb1 36.64(4) . 3_665 ?
O2 Yb1 Yb1 109.10(5) . 3_665 ?
O1 Yb1 Yb1 107.76(6) . 3_665 ?
C1 Yb1 Yb1 146.82(6) . 3_665 ?
C2 Yb1 Yb1 139.83(6) . 3_665 ?
C5 Yb1 Yb1 118.32(6) . 3_665 ?
C3 Yb1 Yb1 110.58(6) . 3_665 ?
C4 Yb1 Yb1 100.12(6) . 3_665 ?
Yb1 F1 Yb1 106.66(7) 3_665 . ?
C37 O2 C34 104.4(2) . . ?
C37 O2 Yb1 126.10(19) . . ?
C34 O2 Yb1 122.3(2) . . ?
C19 C18 C23 117.7(3) . . ?
C19 C18 C4 121.9(3) . . ?
C23 C18 C4 120.3(3) . . ?
C33 O1 C30 105.9(2) . . ?
C33 O1 Yb1 118.73(19) . . ?
C30 O1 Yb1 135.1(2) . . ?
C8 C7 C6 121.7(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C5 C1 C2 109.1(3) . . ?
C5 C1 Yb1 76.60(18) . . ?
C2 C1 Yb1 75.79(17) . . ?
C5 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
Yb1 C1 H1 114.3 . . ?
O2 C37 C36 104.6(3) . . ?
O2 C37 H37A 110.8 . . ?
C36 C37 H37A 110.8 . . ?
O2 C37 H37B 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C12 C17 117.6(3) . . ?
C13 C12 C3 123.2(3) . . ?
C17 C12 C3 119.1(3) . . ?
C25 C24 C29 117.8(3) . . ?
C25 C24 C5 121.3(3) . . ?
C29 C24 C5 120.9(3) . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C11 C6 C7 117.1(3) . . ?
C11 C6 C2 122.0(3) . . ?
C7 C6 C2 120.6(3) . . ?
C28 C29 C24 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C32 C31 C30 104.7(3) . . ?
C32 C31 H31A 110.8 . . ?
C30 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
C30 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
O2 C34 C35 105.8(3) . . ?
O2 C34 H34A 110.6 . . ?
C35 C34 H34A 110.6 . . ?
O2 C34 H34B 110.6 . . ?
C35 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C10 C11 C6 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
C4 C3 C2 107.5(3) . . ?
C4 C3 C12 123.2(3) . . ?
C2 C3 C12 128.7(3) . . ?
C4 C3 Yb1 75.37(17) . . ?
C2 C3 Yb1 74.49(17) . . ?
C12 C3 Yb1 122.64(19) . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C5 C4 C3 108.3(3) . . ?
C5 C4 C18 127.2(3) . . ?
C3 C4 C18 123.8(3) . . ?
C5 C4 Yb1 75.25(17) . . ?
C3 C4 Yb1 75.30(17) . . ?
C18 C4 Yb1 122.9(2) . . ?
C1 C2 C3 107.5(3) . . ?
C1 C2 C6 122.5(3) . . ?
C3 C2 C6 129.1(3) . . ?
C1 C2 Yb1 74.78(17) . . ?
C3 C2 Yb1 75.98(17) . . ?
C6 C2 Yb1 123.2(2) . . ?
C1 C5 C4 107.4(3) . . ?
C1 C5 C24 126.6(3) . . ?
C4 C5 C24 125.9(3) . . ?
C1 C5 Yb1 74.19(17) . . ?
C4 C5 Yb1 75.43(17) . . ?
C24 C5 Yb1 119.0(2) . . ?
C22 C23 C18 121.6(3) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H4 120.1 . . ?
C22 C21 H4 120.1 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
O1 C33 C32 104.3(3) . . ?
O1 C33 H33A 110.9 . . ?
C32 C33 H33A 110.9 . . ?
O1 C33 H33B 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C16 C17 C12 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C34 C35 C36 105.1(3) . . ?
C34 C35 H35A 110.7 . . ?
C36 C35 H35A 110.7 . . ?
C34 C35 H35B 110.7 . . ?
C36 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C37 C36 C35 103.4(3) . . ?
C37 C36 H36A 111.1 . . ?
C35 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C35 C36 H36B 111.1 . . ?
H36A C36 H36B 109.0 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C33 C32 C31 104.6(3) . . ?
C33 C32 H32A 110.8 . . ?
C31 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
O1 C30 C31 106.6(3) . . ?
O1 C30 H30A 110.4 . . ?
C31 C30 H30A 110.4 . . ?
O1 C30 H30B 110.4 . . ?
C31 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.651
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.105

_database_code_depnum_ccdc_archive 'CCDC 1007139'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_merged

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H50 O Yb'
_chemical_formula_sum            'C62 H50 O Yb'
_chemical_formula_weight         984.06

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3090 5.5730 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_space_group_name_Hall           '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.272(2)
_cell_length_b                   40.410(8)
_cell_length_c                   11.140(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.41(3)
_cell_angle_gamma                90.00
_cell_volume                     4457.9(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7739
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  2.12
_exptl_absorpt_correction_T_max  25.00
_exptl_absorpt_process_details   XDS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7739
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7739
_reflns_number_gt                7632
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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)+(0.0000P)²+39.8198P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.00339(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7739
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_restrained_S_all      1.310
_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 0.75308(3) 0.119690(6) 0.59424(3) 0.01801(12) Uani 1 1 d . . .
C1 C 0.4891(6) 0.10507(14) 0.5264(5) 0.0157(11) Uani 1 1 d . . .
H1 H 0.4319 0.1234 0.5280 0.019 Uiso 1 1 calc R . .
C2 C 0.5380(6) 0.09604(14) 0.4239(5) 0.0160(12) Uani 1 1 d . . .
O1 O 0.9424(4) 0.09378(10) 0.5509(4) 0.0239(9) Uani 1 1 d . . .
C3 C 0.6199(6) 0.06700(14) 0.4595(5) 0.0167(12) Uani 1 1 d . . .
C4 C 0.6212(6) 0.05934(14) 0.5848(6) 0.0174(12) Uani 1 1 d . . .
C5 C 0.5375(6) 0.08273(14) 0.6263(6) 0.0183(12) Uani 1 1 d . . .
C6 C 0.5105(6) 0.11676(14) 0.3111(6) 0.0194(12) Uani 1 1 d . . .
C7 C 0.6099(6) 0.12613(14) 0.2536(5) 0.0183(12) Uani 1 1 d . . .
H7 H 0.6972 0.1165 0.2801 0.022 Uiso 1 1 calc R . .
C8 C 0.5835(7) 0.14933(15) 0.1584(6) 0.0249(14) Uani 1 1 d . . .
H8 H 0.6523 0.1554 0.1202 0.030 Uiso 1 1 calc R . .
C9 C 0.4573(7) 0.16358(15) 0.1192(6) 0.0246(14) Uani 1 1 d . . .
H9 H 0.4404 0.1799 0.0557 0.029 Uiso 1 1 calc R . .
C10 C 0.3557(7) 0.15422(15) 0.1716(6) 0.0244(14) Uani 1 1 d . . .
H10 H 0.2680 0.1635 0.1422 0.029 Uiso 1 1 calc R . .
C11 C 0.3818(6) 0.13109(14) 0.2680(6) 0.0206(13) Uani 1 1 d . . .
H11 H 0.3119 0.1250 0.3048 0.025 Uiso 1 1 calc R . .
C12 C 0.6839(6) 0.04786(13) 0.3769(5) 0.0173(12) Uani 1 1 d . . .
C13 C 0.6238(6) 0.04601(14) 0.2489(6) 0.0201(12) Uani 1 1 d . . .
H13 H 0.5385 0.0562 0.2156 0.024 Uiso 1 1 calc R . .
C14 C 0.6849(7) 0.02971(15) 0.1693(6) 0.0222(13) Uani 1 1 d . . .
H14 H 0.6430 0.0292 0.0824 0.027 Uiso 1 1 calc R . .
C15 C 0.8095(7) 0.01382(14) 0.2181(6) 0.0219(13) Uani 1 1 d . . .
H15 H 0.8530 0.0027 0.1644 0.026 Uiso 1 1 calc R . .
C16 C 0.8672(6) 0.01459(14) 0.3430(6) 0.0212(13) Uani 1 1 d . . .
H16 H 0.9508 0.0036 0.3762 0.025 Uiso 1 1 calc R . .
C17 C 0.8062(6) 0.03113(14) 0.4228(5) 0.0179(12) Uani 1 1 d . . .
H17 H 0.8480 0.0311 0.5098 0.022 Uiso 1 1 calc R . .
C18 C 0.6916(6) 0.03157(14) 0.6636(6) 0.0187(12) Uani 1 1 d . . .
C19 C 0.6682(6) -0.00137(15) 0.6301(6) 0.0219(13) Uani 1 1 d . . .
H19 H 0.6107 -0.0067 0.5506 0.026 Uiso 1 1 calc R . .
C20 C 0.7268(7) -0.02666(16) 0.7100(7) 0.0317(16) Uani 1 1 d . . .
H20 H 0.7081 -0.0490 0.6852 0.038 Uiso 1 1 calc R . .
C21 C 0.8118(7) -0.01957(18) 0.8250(7) 0.0351(17) Uani 1 1 d . . .
H21 H 0.8514 -0.0369 0.8802 0.042 Uiso 1 1 calc R . .
C22 C 0.8389(7) 0.01314(17) 0.8594(6) 0.0286(15) Uani 1 1 d . . .
H22 H 0.8986 0.0182 0.9382 0.034 Uiso 1 1 calc R . .
C23 C 0.7806(6) 0.03851(16) 0.7807(6) 0.0241(13) Uani 1 1 d . . .
H23 H 0.8006 0.0608 0.8057 0.029 Uiso 1 1 calc R . .
C24 C 0.4859(6) 0.08264(15) 0.7387(5) 0.0188(12) Uani 1 1 d . . .
C25 C 0.4728(6) 0.05371(16) 0.8048(6) 0.0245(14) Uani 1 1 d . . .
H25 H 0.5053 0.0332 0.7824 0.029 Uiso 1 1 calc R . .
C26 C 0.4129(7) 0.05485(17) 0.9023(6) 0.0282(14) Uani 1 1 d . . .
H26 H 0.4041 0.0351 0.9456 0.034 Uiso 1 1 calc R . .
C27 C 0.3659(7) 0.08423(18) 0.9375(6) 0.0310(15) Uani 1 1 d . . .
H27 H 0.3264 0.0848 1.0055 0.037 Uiso 1 1 calc R . .
C28 C 0.3768(7) 0.11282(17) 0.8729(6) 0.0278(14) Uani 1 1 d . . .
H28 H 0.3426 0.1331 0.8954 0.033 Uiso 1 1 calc R . .
C29 C 0.4368(6) 0.11214(15) 0.7762(6) 0.0222(13) Uani 1 1 d . . .
H29 H 0.4452 0.1321 0.7339 0.027 Uiso 1 1 calc R . .
C30 C 0.9562(6) 0.15985(14) 0.7017(5) 0.0160(11) Uani 1 1 d . . .
H30 H 1.0430 0.1499 0.7195 0.019 Uiso 1 1 calc R . .
C31 C 0.8940(6) 0.17800(13) 0.5915(5) 0.0154(11) Uani 1 1 d . . .
C32 C 0.7664(6) 0.18903(14) 0.6042(5) 0.0165(11) Uani 1 1 d . . .
C33 C 0.7518(6) 0.17788(14) 0.7210(5) 0.0168(12) Uani 1 1 d . . .
C34 C 0.8685(6) 0.15902(13) 0.7798(5) 0.0160(11) Uani 1 1 d . . .
C35 C 0.9581(6) 0.18492(13) 0.4905(5) 0.0161(12) Uani 1 1 d . . .
C36 C 1.0984(7) 0.18667(15) 0.5151(6) 0.0260(14) Uani 1 1 d . . .
H36 H 1.1522 0.1841 0.5983 0.031 Uiso 1 1 calc R . .
C37 C 1.1613(7) 0.19211(17) 0.4208(7) 0.0303(15) Uani 1 1 d . . .
H37 H 1.2570 0.1931 0.4399 0.036 Uiso 1 1 calc R . .
C38 C 1.0844(8) 0.19607(17) 0.2986(7) 0.0341(16) Uani 1 1 d . . .
H38 H 1.1267 0.2000 0.2339 0.041 Uiso 1 1 calc R . .
C39 C 0.9457(8) 0.19414(16) 0.2729(6) 0.0309(15) Uani 1 1 d . . .
H39 H 0.8925 0.1965 0.1895 0.037 Uiso 1 1 calc R . .
C40 C 0.8823(7) 0.18873(15) 0.3670(6) 0.0231(13) Uani 1 1 d . . .
H40 H 0.7866 0.1876 0.3472 0.028 Uiso 1 1 calc R . .
C41 C 0.6784(6) 0.21358(14) 0.5215(5) 0.0156(11) Uani 1 1 d . . .
C42 C 0.5629(7) 0.20471(15) 0.4294(6) 0.0274(14) Uani 1 1 d . . .
H42 H 0.5368 0.1821 0.4198 0.033 Uiso 1 1 calc R . .
C43 C 0.4854(7) 0.22808(16) 0.3519(7) 0.0292(15) Uani 1 1 d . . .
H43 H 0.4070 0.2213 0.2901 0.035 Uiso 1 1 calc R . .
C44 C 0.5205(7) 0.26109(15) 0.3629(6) 0.0249(14) Uani 1 1 d . . .
H44 H 0.4683 0.2771 0.3083 0.030 Uiso 1 1 calc R . .
C45 C 0.6335(7) 0.27039(15) 0.4553(6) 0.0292(15) Uani 1 1 d . . .
H45 H 0.6584 0.2931 0.4652 0.035 Uiso 1 1 calc R . .
C46 C 0.7110(7) 0.24692(15) 0.5338(6) 0.0227(13) Uani 1 1 d . . .
H46 H 0.7877 0.2538 0.5972 0.027 Uiso 1 1 calc R . .
C47 C 0.6533(6) 0.19241(14) 0.7828(6) 0.0185(12) Uani 1 1 d . . .
C48 C 0.5174(6) 0.19728(15) 0.7229(6) 0.0224(13) Uani 1 1 d . . .
H48 H 0.4815 0.1888 0.6412 0.027 Uiso 1 1 calc R . .
C49 C 0.4333(7) 0.21440(16) 0.7811(7) 0.0292(15) Uani 1 1 d . . .
H49 H 0.3408 0.2175 0.7389 0.035 Uiso 1 1 calc R . .
C50 C 0.4841(7) 0.22685(15) 0.9001(7) 0.0291(15) Uani 1 1 d . . .
H50 H 0.4274 0.2390 0.9392 0.035 Uiso 1 1 calc R . .
C51 C 0.6188(7) 0.22145(15) 0.9618(7) 0.0287(15) Uani 1 1 d . . .
H51 H 0.6536 0.2295 1.0443 0.034 Uiso 1 1 calc R . .
C52 C 0.7020(7) 0.20470(14) 0.9050(5) 0.0198(12) Uani 1 1 d . . .
H52 H 0.7939 0.2013 0.9486 0.024 Uiso 1 1 calc R . .
C53 C 0.8898(6) 0.13762(13) 0.8909(5) 0.0162(12) Uani 1 1 d . . .
C54 C 0.7814(6) 0.12447(13) 0.9319(6) 0.0225(14) Uani 1 1 d . . .
H54 H 0.6921 0.1316 0.8928 0.027 Uiso 1 1 calc R . .
C55 C 0.8011(6) 0.10207(15) 1.0250(6) 0.0235(13) Uani 1 1 d . . .
H55 H 0.7255 0.0927 1.0465 0.028 Uiso 1 1 calc R . .
C56 C 0.9295(7) 0.09267(15) 1.0890(6) 0.0242(14) Uani 1 1 d . . .
H56 H 0.9426 0.0771 1.1550 0.029 Uiso 1 1 calc R . .
C57 C 1.0391(7) 0.10598(16) 1.0568(6) 0.0279(14) Uani 1 1 d . . .
H57 H 1.1278 0.0998 1.1020 0.033 Uiso 1 1 calc R . .
C58 C 1.0208(6) 0.12828(15) 0.9590(6) 0.0226(13) Uani 1 1 d . . .
H58 H 1.0971 0.1373 0.9378 0.027 Uiso 1 1 calc R . .
C59 C 1.0551(7) 0.07662(17) 0.6340(7) 0.0303(15) Uani 1 1 d . . .
H59A H 1.0234 0.0567 0.6699 0.036 Uiso 1 1 calc R . .
H59B H 1.1026 0.0913 0.7028 0.036 Uiso 1 1 calc R . .
C60 C 1.1472(7) 0.06700(16) 0.5541(7) 0.0331(16) Uani 1 1 d . . .
H60A H 1.1203 0.0455 0.5123 0.040 Uiso 1 1 calc R . .
H60B H 1.2425 0.0658 0.6038 0.040 Uiso 1 1 calc R . .
C61 C 1.1258(7) 0.09518(17) 0.4604(8) 0.0381(18) Uani 1 1 d . . .
H61A H 1.1781 0.1151 0.4963 0.046 Uiso 1 1 calc R . .
H61B H 1.1506 0.0886 0.3838 0.046 Uiso 1 1 calc R . .
C62 C 0.9774(7) 0.10088(16) 0.4356(6) 0.0263(14) Uani 1 1 d . . .
H62A H 0.9548 0.1241 0.4100 0.032 Uiso 1 1 calc R . .
H62B H 0.9271 0.0861 0.3683 0.032 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.369(4) . ?
Yb1 C34 2.627(5) . ?
Yb1 C30 2.663(6) . ?
Yb1 C2 2.677(6) . ?
Yb1 C1 2.681(6) . ?
Yb1 C33 2.745(6) . ?
Yb1 C3 2.750(6) . ?
Yb1 C31 2.770(5) . ?
Yb1 C5 2.772(6) . ?
Yb1 C4 2.778(6) . ?
Yb1 C32 2.806(6) . ?
C1 C2 1.412(8) . ?
C1 C5 1.417(8) . ?
C2 C3 1.437(8) . ?
C2 C6 1.473(8) . ?
O1 C62 1.451(8) . ?
O1 C59 1.452(8) . ?
C3 C4 1.426(8) . ?
C3 C12 1.483(8) . ?
C4 C5 1.435(8) . ?
C4 C18 1.488(8) . ?
C5 C24 1.484(8) . ?
C6 C7 1.394(9) . ?
C6 C11 1.406(9) . ?
C7 C8 1.387(9) . ?
C8 C9 1.379(9) . ?
C9 C10 1.378(9) . ?
C10 C11 1.394(9) . ?
C12 C13 1.397(8) . ?
C12 C17 1.399(8) . ?
C13 C14 1.382(9) . ?
C14 C15 1.406(9) . ?
C15 C16 1.360(9) . ?
C16 C17 1.388(8) . ?
C18 C19 1.386(9) . ?
C18 C23 1.408(9) . ?
C19 C20 1.383(9) . ?
C20 C21 1.376(11) . ?
C21 C22 1.384(10) . ?
C22 C23 1.378(9) . ?
C24 C29 1.400(9) . ?
C24 C25 1.407(9) . ?
C25 C26 1.384(9) . ?
C26 C27 1.377(10) . ?
C27 C28 1.381(10) . ?
C28 C29 1.377(9) . ?
C30 C34 1.409(8) . ?
C30 C31 1.427(8) . ?
C31 C32 1.426(8) . ?
C31 C35 1.474(8) . ?
C32 C33 1.422(8) . ?
C32 C41 1.486(8) . ?
C33 C34 1.425(8) . ?
C33 C47 1.488(8) . ?
C34 C53 1.478(8) . ?
C35 C36 1.396(9) . ?
C35 C40 1.397(9) . ?
C36 C37 1.388(9) . ?
C37 C38 1.390(10) . ?
C38 C39 1.379(10) . ?
C39 C40 1.391(9) . ?
C41 C46 1.386(8) . ?
C41 C42 1.394(9) . ?
C42 C43 1.381(9) . ?
C43 C44 1.379(9) . ?
C44 C45 1.383(9) . ?
C45 C46 1.388(9) . ?
C47 C48 1.392(9) . ?
C47 C52 1.410(8) . ?
C48 C49 1.394(9) . ?
C49 C50 1.385(10) . ?
C50 C51 1.389(10) . ?
C51 C52 1.370(9) . ?
C53 C58 1.409(9) . ?
C53 C54 1.415(9) . ?
C54 C55 1.351(9) . ?
C55 C56 1.376(9) . ?
C56 C57 1.378(9) . ?
C57 C58 1.388(9) . ?
C59 C60 1.512(10) . ?
C60 C61 1.521(10) . ?
C61 C62 1.494(9) . ?

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
O1 Yb1 C34 101.80(16) . . ?
O1 Yb1 C30 76.91(16) . . ?
C34 Yb1 C30 30.88(18) . . ?
O1 Yb1 C2 105.37(16) . . ?
C34 Yb1 C2 152.70(18) . . ?
C30 Yb1 C2 159.47(17) . . ?
O1 Yb1 C1 131.98(16) . . ?
C34 Yb1 C1 124.52(18) . . ?
C30 Yb1 C1 150.94(17) . . ?
C2 Yb1 C1 30.56(17) . . ?
O1 Yb1 C33 126.88(16) . . ?
C34 Yb1 C33 30.68(17) . . ?
C30 Yb1 C33 49.98(17) . . ?
C2 Yb1 C33 123.68(17) . . ?
C1 Yb1 C33 101.02(17) . . ?
O1 Yb1 C3 82.11(16) . . ?
C34 Yb1 C3 162.29(17) . . ?
C30 Yb1 C3 159.00(17) . . ?
C2 Yb1 C3 30.67(17) . . ?
C1 Yb1 C3 49.93(17) . . ?
C33 Yb1 C3 150.95(17) . . ?
O1 Yb1 C31 85.07(16) . . ?
C34 Yb1 C31 50.67(17) . . ?
C30 Yb1 C31 30.38(17) . . ?
C2 Yb1 C31 129.13(17) . . ?
C1 Yb1 C31 132.60(17) . . ?
C33 Yb1 C31 49.52(17) . . ?
C3 Yb1 C31 146.94(17) . . ?
O1 Yb1 C5 121.03(16) . . ?
C34 Yb1 C5 115.69(18) . . ?
C30 Yb1 C5 145.87(18) . . ?
C2 Yb1 C5 50.36(18) . . ?
C1 Yb1 C5 30.07(17) . . ?
C33 Yb1 C5 106.38(17) . . ?
C3 Yb1 C5 49.82(17) . . ?
C31 Yb1 C5 153.84(17) . . ?
O1 Yb1 C4 91.30(16) . . ?
C34 Yb1 C4 132.41(18) . . ?
C30 Yb1 C4 150.21(17) . . ?
C2 Yb1 C4 50.03(17) . . ?
C1 Yb1 C4 49.41(17) . . ?
C33 Yb1 C4 134.64(17) . . ?
C3 Yb1 C4 29.89(17) . . ?
C31 Yb1 C4 175.84(17) . . ?
C5 Yb1 C4 29.97(17) . . ?
O1 Yb1 C32 114.53(16) . . ?
C34 Yb1 C32 50.05(17) . . ?
C30 Yb1 C32 49.42(17) . . ?
C2 Yb1 C32 114.01(17) . . ?
C1 Yb1 C32 105.45(17) . . ?
C33 Yb1 C32 29.67(17) . . ?
C3 Yb1 C32 143.76(17) . . ?
C31 Yb1 C32 29.62(17) . . ?
C5 Yb1 C32 124.43(17) . . ?
C4 Yb1 C32 153.68(17) . . ?
C2 C1 C5 110.2(5) . . ?
C2 C1 Yb1 74.6(3) . . ?
C5 C1 Yb1 78.5(3) . . ?
C1 C2 C3 107.2(5) . . ?
C1 C2 C6 120.9(5) . . ?
C3 C2 C6 131.7(5) . . ?
C1 C2 Yb1 74.9(3) . . ?
C3 C2 Yb1 77.5(3) . . ?
C6 C2 Yb1 109.7(4) . . ?
C62 O1 C59 108.4(5) . . ?
C62 O1 Yb1 120.2(4) . . ?
C59 O1 Yb1 129.7(4) . . ?
C4 C3 C2 107.5(5) . . ?
C4 C3 C12 127.2(5) . . ?
C2 C3 C12 125.3(5) . . ?
C4 C3 Yb1 76.1(3) . . ?
C2 C3 Yb1 71.8(3) . . ?
C12 C3 Yb1 120.3(4) . . ?
C3 C4 C5 108.8(5) . . ?
C3 C4 C18 128.2(5) . . ?
C5 C4 C18 123.0(5) . . ?
C3 C4 Yb1 74.0(3) . . ?
C5 C4 Yb1 74.8(3) . . ?
C18 C4 Yb1 119.0(4) . . ?
C1 C5 C4 106.4(5) . . ?
C1 C5 C24 122.4(5) . . ?
C4 C5 C24 130.5(5) . . ?
C1 C5 Yb1 71.4(3) . . ?
C4 C5 Yb1 75.3(3) . . ?
C24 C5 Yb1 126.0(4) . . ?
C7 C6 C11 117.9(5) . . ?
C7 C6 C2 123.2(5) . . ?
C11 C6 C2 118.4(6) . . ?
C8 C7 C6 121.1(6) . . ?
C9 C8 C7 120.1(6) . . ?
C10 C9 C8 120.3(6) . . ?
C9 C10 C11 119.9(6) . . ?
C10 C11 C6 120.7(6) . . ?
C13 C12 C17 117.3(5) . . ?
C13 C12 C3 120.9(5) . . ?
C17 C12 C3 121.9(5) . . ?
C14 C13 C12 121.8(6) . . ?
C13 C14 C15 119.5(6) . . ?
C16 C15 C14 119.3(6) . . ?
C15 C16 C17 121.2(6) . . ?
C16 C17 C12 120.9(6) . . ?
C19 C18 C23 117.6(6) . . ?
C19 C18 C4 122.9(6) . . ?
C23 C18 C4 119.4(5) . . ?
C20 C19 C18 121.5(6) . . ?
C21 C20 C19 120.3(6) . . ?
C20 C21 C22 119.2(6) . . ?
C23 C22 C21 120.9(6) . . ?
C22 C23 C18 120.4(6) . . ?
C29 C24 C25 117.3(6) . . ?
C29 C24 C5 119.1(5) . . ?
C25 C24 C5 123.3(6) . . ?
C26 C25 C24 120.5(6) . . ?
C27 C26 C25 121.0(6) . . ?
C26 C27 C28 119.3(6) . . ?
C29 C28 C27 120.4(6) . . ?
C28 C29 C24 121.5(6) . . ?
C34 C30 C31 109.3(5) . . ?
C34 C30 Yb1 73.2(3) . . ?
C31 C30 Yb1 79.0(3) . . ?
C32 C31 C30 106.8(5) . . ?
C32 C31 C35 128.7(5) . . ?
C30 C31 C35 124.4(5) . . ?
C32 C31 Yb1 76.6(3) . . ?
C30 C31 Yb1 70.7(3) . . ?
C35 C31 Yb1 120.7(4) . . ?
C33 C32 C31 108.4(5) . . ?
C33 C32 C41 125.7(5) . . ?
C31 C32 C41 124.8(5) . . ?
C33 C32 Yb1 72.8(3) . . ?
C31 C32 Yb1 73.8(3) . . ?
C41 C32 Yb1 128.8(4) . . ?
C32 C33 C34 108.0(5) . . ?
C32 C33 C47 123.3(5) . . ?
C34 C33 C47 126.2(5) . . ?
C32 C33 Yb1 77.6(3) . . ?
C34 C33 Yb1 70.1(3) . . ?
C47 C33 Yb1 132.3(4) . . ?
C30 C34 C33 107.5(5) . . ?
C30 C34 C53 123.7(5) . . ?
C33 C34 C53 128.1(5) . . ?
C30 C34 Yb1 76.0(3) . . ?
C33 C34 Yb1 79.2(3) . . ?
C53 C34 Yb1 103.9(3) . . ?
C36 C35 C40 117.6(6) . . ?
C36 C35 C31 120.5(5) . . ?
C40 C35 C31 121.8(5) . . ?
C37 C36 C35 121.5(6) . . ?
C36 C37 C38 120.1(6) . . ?
C39 C38 C37 118.9(6) . . ?
C38 C39 C40 121.1(6) . . ?
C39 C40 C35 120.6(6) . . ?
C46 C41 C42 117.3(5) . . ?
C46 C41 C32 119.8(5) . . ?
C42 C41 C32 122.9(5) . . ?
C43 C42 C41 121.4(6) . . ?
C44 C43 C42 120.8(6) . . ?
C43 C44 C45 118.5(6) . . ?
C44 C45 C46 120.7(6) . . ?
C41 C46 C45 121.3(6) . . ?
C48 C47 C52 117.8(6) . . ?
C48 C47 C33 123.5(6) . . ?
C52 C47 C33 118.4(5) . . ?
C47 C48 C49 120.9(6) . . ?
C50 C49 C48 120.2(6) . . ?
C49 C50 C51 119.3(6) . . ?
C52 C51 C50 120.7(6) . . ?
C51 C52 C47 121.0(6) . . ?
C58 C53 C54 116.5(5) . . ?
C58 C53 C34 121.0(5) . . ?
C54 C53 C34 122.4(5) . . ?
C55 C54 C53 122.0(5) . . ?
C54 C55 C56 120.7(6) . . ?
C55 C56 C57 119.6(6) . . ?
C56 C57 C58 120.5(6) . . ?
C57 C58 C53 120.5(6) . . ?
O1 C59 C60 105.3(6) . . ?
C59 C60 C61 102.3(6) . . ?
C62 C61 C60 101.3(6) . . ?
O1 C62 C61 106.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.645
_refine_diff_density_min         -3.219
_refine_diff_density_rms         0.127
_database_code_depnum_ccdc_archive 'CCDC 1007140'
