data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Guangming Li'
_publ_contact_author_address     
;
Harbin
150080
;

_publ_contact_author_email       'gmli 2000@163.com'
loop_
_publ_author_name
'Pengfei Yan'
'Shuo Chen'
'Peng Chen'
'Juwen Zhang'
'Guangming Li'

# Attachment '- 2.CIF'

data_c2
_database_code_depnum_ccdc_archive 'CCDC 724600'
#TrackingRef '- 2.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H64 N9 O23 Yb3'
_chemical_formula_weight         1834.35

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'
Yb Yb -0.3850 5.5486 '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                   13.785(3)
_cell_length_b                   15.175(3)
_cell_length_c                   19.161(4)
_cell_angle_alpha                86.08(3)
_cell_angle_beta                 71.73(3)
_cell_angle_gamma                73.39(3)
_cell_volume                     3646.4(13)
_cell_formula_units_Z            2
_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          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1798
_exptl_absorpt_coefficient_mu    3.894
_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      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            35087
_diffrn_reflns_av_R_equivalents  0.1814
_diffrn_reflns_av_sigmaI/netI    0.2647
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.48
_reflns_number_total             16244
_reflns_number_gt                6527
_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 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^)+(0.0973P)^2^+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         16244
_refine_ls_number_parameters     884
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.2273
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_ref         0.2474
_refine_ls_wR_factor_gt          0.1896
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.112
_refine_ls_shift/su_mean         0.019

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 -0.05641(7) 0.77159(7) 0.37047(5) 0.0423(3) Uani 1 1 d . . .
Yb2 Yb 0.11803(6) 0.66246(6) 0.18610(4) 0.0354(2) Uani 1 1 d . . .
Yb3 Yb 0.23587(6) 0.41521(6) 0.20656(5) 0.0392(3) Uani 1 1 d . . .
N1 N 0.2423(11) 0.6358(11) 0.0593(7) 0.034(4) Uani 1 1 d . . .
N2 N 0.0500(12) 0.6150(11) 0.0935(8) 0.041(4) Uani 1 1 d . . .
N3 N 0.2105(12) 0.7828(10) 0.1672(8) 0.040(4) Uani 1 1 d . . .
N4 N 0.0366(13) 0.8057(11) 0.1290(8) 0.043(4) Uani 1 1 d . . .
N5 N 0.0168(12) 0.9035(12) 0.3590(9) 0.046(4) Uani 1 1 d . . .
N6 N -0.1638(13) 0.9145(11) 0.3336(9) 0.050(4) Uani 1 1 d . . .
N7 N 0.4368(14) 0.2914(15) 0.1289(11) 0.059(5) Uani 1 1 d . . .
N8 N 0.2583(15) 0.4277(14) 0.3462(10) 0.057(5) Uani 1 1 d . . .
N9 N 0.2007(13) 0.3942(13) 0.0713(9) 0.049(4) Uani 1 1 d . . .
C1 C 0.1243(17) 0.812(2) 0.5898(12) 0.070(8) Uani 1 1 d . . .
H1A H 0.1369 0.7877 0.6331 0.084 Uiso 1 1 calc R . .
C2 C -0.0198(12) 0.5697(14) 0.1056(10) 0.039(5) Uani 1 1 d . . .
H2A H -0.0436 0.5614 0.0668 0.047 Uiso 1 1 calc R . .
C3 C 0.2185(17) 0.6665(16) 0.3817(12) 0.059(6) Uani 1 1 d . . .
H3A H 0.1710 0.6363 0.4115 0.071 Uiso 1 1 calc R . .
C4 C 0.0610(13) 0.9292(17) 0.4008(12) 0.059(6) Uani 1 1 d . . .
H4A H 0.0816 0.9829 0.3882 0.071 Uiso 1 1 calc R . .
C5 C 0.3540(17) 0.7642(17) 0.3017(13) 0.063(7) Uani 1 1 d . . .
H5A H 0.3988 0.7986 0.2752 0.076 Uiso 1 1 calc R . .
C6 C 0.5345(17) 0.5658(18) 0.1841(16) 0.078(8) Uani 1 1 d . . .
H6A H 0.5762 0.5599 0.2149 0.093 Uiso 1 1 calc R . .
C7 C 0.100(2) 0.8978(16) 0.0215(14) 0.074(8) Uani 1 1 d . . .
H7A H 0.0371 0.9078 0.0099 0.089 Uiso 1 1 calc R . .
C8 C 0.3038(18) 0.6695(18) 0.4025(13) 0.068(7) Uani 1 1 d . . .
H8A H 0.3179 0.6353 0.4422 0.082 Uiso 1 1 calc R . .
C9 C 0.117(2) 0.2381(18) 0.2527(12) 0.072(8) Uani 1 1 d . . .
H9A H 0.0863 0.2060 0.2950 0.108 Uiso 1 1 calc R . .
H9B H 0.1758 0.1954 0.2191 0.108 Uiso 1 1 calc R . .
H9C H 0.0643 0.2664 0.2290 0.108 Uiso 1 1 calc R . .
C10 C -0.089(2) 0.576(2) 0.4570(13) 0.097(11) Uani 1 1 d . . .
H10A H -0.0601 0.5103 0.4565 0.145 Uiso 1 1 calc R . .
H10B H -0.1602 0.5902 0.4535 0.145 Uiso 1 1 calc R . .
H10C H -0.0916 0.6018 0.5020 0.145 Uiso 1 1 calc R . .
C11 C 0.0656(19) 1.0023(15) 0.2555(12) 0.061(6) Uani 1 1 d . . .
H11A H 0.85626 1.00302 0.73358 0.00000 Uiso 1 1 calc R . .
C12 C -0.2697(19) 0.9426(17) 0.3528(13) 0.071(8) Uani 1 1 d . . .
H12A H -0.2986 0.9996 0.3353 0.085 Uiso 1 1 calc R . .
C13 C 0.4319(16) 0.5538(16) 0.2104(11) 0.054(6) Uani 1 1 d . . .
H13A H 0.4073 0.5365 0.2589 0.064 Uiso 1 1 calc R . .
C14 C -0.0135(13) 0.5084(14) 0.2298(11) 0.043(5) Uani 1 1 d . . .
C15 C 0.3672(12) 0.5667(12) 0.1672(10) 0.034(4) Uani 1 1 d . . .
C16 C 0.1950(15) 0.6538(15) 0.0033(10) 0.046(5) Uani 1 1 d . . .
C17 C -0.1558(16) 0.5071(16) 0.1841(13) 0.060(7) Uani 1 1 d . . .
H17A H -0.1855 0.5170 0.1459 0.071 Uiso 1 1 calc R . .
C18 C 0.1153(15) 0.8481(14) 0.0813(11) 0.045(5) Uani 1 1 d . . .
C19 C -0.2057(17) 0.4693(17) 0.2471(15) 0.069(7) Uani 1 1 d . . .
H19A H -0.2714 0.4589 0.2543 0.083 Uiso 1 1 calc R . .
C20 C 0.175(2) 0.7090(16) -0.1150(11) 0.070(7) Uani 1 1 d U . .
H20A H 0.2061 0.7276 -0.1620 0.084 Uiso 1 1 calc R . .
C21 C 0.0815(16) 0.8842(15) 0.4642(12) 0.051(5) Uani 1 1 d . . .
C22 C -0.1404(13) 0.7457(14) 0.2352(12) 0.045(5) Uani 1 1 d . . .
C23 C 0.3464(14) 0.6120(13) 0.0456(10) 0.042(5) Uani 1 1 d . . .
H23A H 0.3855 0.6061 -0.0040 0.050 Uiso 1 1 calc R . .
C24 C 0.4086(12) 0.5937(14) 0.0952(9) 0.039(5) Uani 1 1 d . . .
C25 C 0.2392(16) 0.6862(17) -0.0654(11) 0.058(6) Uani 1 1 d . . .
H25A H 0.3075 0.6930 -0.0792 0.070 Uiso 1 1 calc R . .
C26 C -0.1014(16) 0.9652(14) 0.2879(12) 0.053(6) Uani 1 1 d . . .
C27 C 0.0903(16) 0.6453(14) 0.0231(10) 0.043(5) Uani 1 1 d . . .
C28 C -0.1457(16) 0.8008(17) 0.1750(13) 0.060(7) Uani 1 1 d . . .
C29 C 0.0322(17) 0.6733(16) -0.0269(12) 0.060(6) Uani 1 1 d . . .
H29A H -0.0378 0.6707 -0.0124 0.072 Uiso 1 1 calc R . .
C30 C 0.5712(15) 0.5864(19) 0.1114(12) 0.071(8) Uani 1 1 d . . .
H30A H 0.6395 0.5934 0.0928 0.085 Uiso 1 1 calc R . .
C31 C 0.1997(14) 0.7065(16) 0.3182(11) 0.051(6) Uani 1 1 d . . .
C32 C -0.0033(15) 0.9589(16) 0.2992(12) 0.052(6) Uani 1 1 d . . .
C33 C 0.0727(18) 0.7047(18) -0.0965(12) 0.061(6) Uani 1 1 d U . .
H33A H 0.0326 0.7219 -0.1287 0.073 Uiso 1 1 calc R . .
C34 C 0.1445(17) 0.917(2) 0.4964(15) 0.079(8) Uani 1 1 d . . .
H34A H 0.1695 0.9661 0.4747 0.095 Uiso 1 1 calc R . .
C35 C 0.2057(17) 0.8364(13) 0.1038(10) 0.045(5) Uani 1 1 d . . .
C36 C -0.0628(13) 0.5314(15) 0.1747(11) 0.047(5) Uani 1 1 d . . .
C37 C -0.3169(16) 0.8211(18) 0.4324(11) 0.057(6) Uani 1 1 d . . .
C38 C -0.2314(16) 0.7138(17) 0.2746(12) 0.058(6) Uani 1 1 d . . .
H38A H -0.2273 0.6781 0.3156 0.070 Uiso 1 1 calc R . .
C39 C 0.2867(18) 0.8695(18) 0.0591(13) 0.068(7) Uani 1 1 d . . .
H39A H 0.3493 0.8610 0.0707 0.082 Uiso 1 1 calc R . .
C40 C 0.179(2) 0.9315(15) -0.0198(14) 0.077(8) Uani 1 1 d . . .
H40A H 0.1703 0.9662 -0.0605 0.092 Uiso 1 1 calc R . .
C41 C -0.403(2) 0.784(2) 0.4756(15) 0.094(10) Uani 1 1 d . . .
H41A H -0.3876 0.7291 0.5000 0.113 Uiso 1 1 calc R . .
C42 C -0.0626(18) 0.8342(17) 0.1310(12) 0.065(7) Uani 1 1 d . . .
H42A H -0.0800 0.8818 0.0999 0.078 Uiso 1 1 calc R . .
C43 C -0.3202(17) 0.732(2) 0.2568(16) 0.091(10) Uani 1 1 d . . .
H43A H -0.3766 0.7086 0.2834 0.110 Uiso 1 1 calc R . .
C44 C 0.0379(15) 0.8152(18) 0.4975(11) 0.057(6) Uani 1 1 d . . .
C45 C -0.3461(17) 0.8963(19) 0.3975(12) 0.064(7) Uani 1 1 d . . .
C46 C -0.235(2) 0.8195(19) 0.1528(14) 0.083(9) Uani 1 1 d . . .
H46A H -0.2389 0.8530 0.1108 0.099 Uiso 1 1 calc R . .
C47 C 0.170(2) 0.882(3) 0.5549(14) 0.101(12) Uani 1 1 d . . .
H47A H 0.2151 0.9028 0.5726 0.121 Uiso 1 1 calc R . .
C48 C -0.529(2) 0.900(3) 0.4481(19) 0.111(13) Uani 1 1 d . . .
H48A H -0.5998 0.9277 0.4501 0.133 Uiso 1 1 calc R . .
C49 C -0.057(3) 1.0681(19) 0.1867(15) 0.093(10) Uani 1 1 d . . .
H49A H -0.0769 1.1097 0.1523 0.111 Uiso 1 1 calc R . .
C50 C -0.453(2) 0.940(2) 0.4091(17) 0.094(10) Uani 1 1 d . . .
H50A H -0.4730 0.9977 0.3897 0.112 Uiso 1 1 calc R . .
C51 C -0.5069(19) 0.829(2) 0.4807(16) 0.088(10) Uani 1 1 d . . .
H51A H -0.5609 0.8043 0.5093 0.106 Uiso 1 1 calc R . .
C52 C 0.5117(16) 0.5966(17) 0.0669(11) 0.059(6) Uani 1 1 d . . .
H52A H 0.5401 0.6057 0.0170 0.071 Uiso 1 1 calc R . .
C53 C 0.273(2) 0.9150(16) -0.0024(14) 0.077(8) Uani 1 1 d . . .
H53A H 0.3288 0.9357 -0.0337 0.092 Uiso 1 1 calc R . .
C54 C 0.2708(14) 0.7561(16) 0.2745(11) 0.050(6) Uani 1 1 d . . .
C55 C -0.0598(17) 0.4669(16) 0.2934(13) 0.060(7) Uani 1 1 d . . .
H55A H -0.0277 0.4533 0.3304 0.073 Uiso 1 1 calc R . .
C56 C 0.2621(16) 0.8046(15) 0.2065(12) 0.053(6) Uani 1 1 d . . .
H56A H 0.2943 0.8517 0.1914 0.063 Uiso 1 1 calc R . .
C57 C -0.324(2) 0.784(2) 0.1985(17) 0.095(9) Uani 1 1 d U . .
H57A H -0.3867 0.7996 0.1856 0.114 Uiso 1 1 calc R . .
C58 C -0.128(2) 1.0189(18) 0.2299(14) 0.073(7) Uani 1 1 d . . .
H58A H -0.1913 1.0222 0.2202 0.087 Uiso 1 1 calc R . .
C59 C 0.0620(19) 0.778(2) 0.5610(12) 0.073(8) Uani 1 1 d . . .
H59A H 0.0358 0.7294 0.5838 0.088 Uiso 1 1 calc R . .
C60 C 0.037(2) 1.0544(19) 0.1959(15) 0.081(8) Uani 1 1 d . . .
H60A H 0.0872 1.0794 0.1625 0.097 Uiso 1 1 calc R . .
C61 C 0.3710(17) 0.724(2) 0.3645(14) 0.079(9) Uani 1 1 d . . .
H61A H 0.4243 0.7319 0.3815 0.095 Uiso 1 1 calc R . .
C62 C -0.1515(19) 0.4467(18) 0.3011(13) 0.070(7) Uani 1 1 d . . .
H62A H -0.1805 0.4168 0.3431 0.083 Uiso 1 1 calc R . .
C63 C 0.269(3) 0.174(3) 0.3875(16) 0.116(12) Uani 1 1 d . . .
O1 O 0.2694(9) 0.5549(9) 0.1937(6) 0.038(3) Uani 1 1 d . . .
O2 O 0.0788(9) 0.5258(9) 0.2233(7) 0.042(3) Uani 1 1 d . . .
O3 O 0.1149(8) 0.7017(9) 0.2996(6) 0.038(3) Uani 1 1 d . . .
O4 O -0.0527(8) 0.7223(9) 0.2576(6) 0.036(3) Uani 1 1 d . . .
O5 O -0.0251(11) 0.7814(10) 0.4741(7) 0.053(4) Uani 1 1 d . . .
O6 O -0.2173(10) 0.7771(11) 0.4291(7) 0.057(4) Uani 1 1 d . . .
O7 O 0.1515(10) 0.3619(10) 0.1275(7) 0.048(4) Uani 1 1 d . . .
O8 O 0.5168(13) 0.2361(14) 0.0930(12) 0.102(7) Uani 1 1 d . . .
O9 O 0.2681(10) 0.4327(10) 0.0772(7) 0.053(4) Uani 1 1 d . . .
O10 O 0.4318(11) 0.3725(12) 0.1413(8) 0.057(4) Uani 1 1 d . . .
O11 O 0.2797(13) 0.4360(12) 0.4028(8) 0.073(5) Uani 1 1 d . . .
O12 O 0.3512(11) 0.2682(11) 0.1579(8) 0.062(4) Uani 1 1 d . . .
O13 O 0.3295(11) 0.3778(12) 0.2933(8) 0.061(4) Uani 1 1 d . . .
O14 O 0.1859(12) 0.3938(13) 0.0114(8) 0.074(5) Uani 1 1 d . . .
O15 O 0.1696(11) 0.4662(10) 0.3379(7) 0.051(4) Uani 1 1 d . . .
O16 O 0.1539(10) 0.3082(10) 0.2756(7) 0.049(4) Uani 1 1 d . . .
O17 O -0.0278(12) 0.6117(11) 0.3992(8) 0.063(4) Uani 1 1 d . . .
H17 H 0.97853 0.44338 0.64280 0.00000 Uiso 1 1 calc R . .
O18 O 0.1755(15) 0.2499(15) 0.4041(9) 0.084(6) Uani 1 1 d . . .
O1W O -0.423(2) 0.5326(19) 0.4465(15) 0.158(10) Uani 1 1 d . . .
O2W O -0.2238(19) 0.8485(16) -0.0387(12) 0.129(8) Uani 1 1 d U . .
O3W O 0.564(2) 0.891(2) 0.0386(15) 0.161(10) Uani 1 1 d U . .
O4W O 0.4273(14) 0.8132(19) 0.7442(13) 0.154(12) Uani 1 1 d . . .
O5W O 0.3435(11) 0.7317(14) 0.6727(8) 0.085(6) Uani 1 1 d . . .

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 0.0379(5) 0.0508(6) 0.0355(5) -0.0039(4) -0.0063(4) -0.0124(4)
Yb2 0.0299(4) 0.0414(5) 0.0339(4) -0.0023(4) -0.0076(4) -0.0103(4)
Yb3 0.0344(4) 0.0434(6) 0.0382(5) 0.0006(4) -0.0090(4) -0.0107(4)
N1 0.030(7) 0.054(11) 0.021(7) -0.003(7) -0.013(6) -0.009(7)
N2 0.039(8) 0.051(11) 0.042(9) 0.005(8) -0.029(8) -0.009(8)
N3 0.049(9) 0.026(9) 0.047(9) -0.008(7) -0.002(8) -0.027(8)
N4 0.054(10) 0.034(10) 0.027(8) 0.009(7) -0.006(8) -0.002(8)
N5 0.033(8) 0.053(12) 0.053(10) -0.001(9) -0.007(8) -0.019(8)
N6 0.046(10) 0.036(10) 0.054(10) -0.003(8) -0.022(9) 0.015(8)
N7 0.034(10) 0.064(15) 0.072(13) 0.012(12) -0.014(10) -0.007(10)
N8 0.067(13) 0.081(15) 0.040(10) 0.028(11) -0.029(10) -0.041(12)
N9 0.048(10) 0.052(12) 0.048(11) -0.007(9) -0.014(9) -0.014(9)
C1 0.045(13) 0.11(2) 0.041(13) -0.025(14) -0.023(11) 0.009(14)
C2 0.018(8) 0.055(13) 0.038(10) -0.002(9) -0.008(8) -0.001(9)
C3 0.051(13) 0.066(17) 0.055(14) -0.005(12) -0.020(12) -0.002(12)
C4 0.011(8) 0.065(16) 0.076(16) -0.019(13) 0.016(10) -0.001(9)
C5 0.059(14) 0.081(19) 0.064(14) -0.023(13) -0.021(12) -0.030(14)
C6 0.043(13) 0.08(2) 0.11(2) 0.000(18) -0.028(15) -0.024(14)
C7 0.070(16) 0.046(15) 0.092(19) 0.027(14) -0.002(14) -0.027(13)
C8 0.057(14) 0.081(19) 0.060(15) -0.013(13) -0.034(13) 0.015(13)
C9 0.092(19) 0.09(2) 0.047(13) 0.006(14) -0.011(13) -0.055(17)
C10 0.10(2) 0.12(3) 0.060(16) 0.059(18) -0.003(15) -0.05(2)
C11 0.081(17) 0.036(14) 0.060(14) -0.009(11) -0.016(13) -0.010(12)
C12 0.075(17) 0.063(17) 0.064(16) 0.012(13) -0.042(15) 0.016(13)
C13 0.050(12) 0.071(17) 0.038(11) -0.004(11) -0.014(10) -0.013(12)
C14 0.022(9) 0.039(12) 0.060(13) -0.004(10) 0.001(9) -0.008(9)
C15 0.025(8) 0.028(10) 0.058(12) 0.010(9) -0.021(9) -0.017(8)
C16 0.050(12) 0.050(14) 0.039(11) 0.005(10) -0.024(10) -0.007(10)
C17 0.047(12) 0.078(18) 0.076(16) 0.021(14) -0.042(12) -0.030(13)
C18 0.037(10) 0.045(13) 0.046(11) 0.004(10) -0.009(9) -0.005(9)
C19 0.047(13) 0.068(18) 0.11(2) 0.012(16) -0.026(14) -0.037(13)
C20 0.12(2) 0.057(15) 0.032(11) 0.011(10) -0.035(13) -0.012(15)
C21 0.046(12) 0.046(14) 0.066(14) 0.009(11) -0.022(11) -0.019(11)
C22 0.023(9) 0.043(13) 0.066(14) -0.013(11) -0.010(10) -0.006(9)
C23 0.041(10) 0.036(12) 0.038(10) -0.006(9) 0.008(9) -0.015(9)
C24 0.018(8) 0.054(13) 0.030(9) -0.018(9) -0.001(8) 0.010(8)
C25 0.043(12) 0.080(18) 0.041(12) -0.018(12) -0.001(10) -0.013(12)
C26 0.053(12) 0.039(13) 0.058(13) 0.026(11) -0.005(11) -0.018(11)
C27 0.056(12) 0.045(13) 0.037(10) -0.020(9) -0.024(10) -0.013(10)
C28 0.039(11) 0.074(17) 0.084(17) 0.019(14) -0.042(13) -0.017(12)
C29 0.049(13) 0.063(17) 0.069(15) 0.012(13) -0.019(12) -0.014(12)
C30 0.030(10) 0.13(2) 0.057(14) 0.009(15) 0.001(10) -0.043(14)
C31 0.029(10) 0.065(16) 0.059(13) -0.021(12) -0.025(10) 0.005(10)
C32 0.032(10) 0.058(15) 0.058(13) -0.002(12) 0.000(10) -0.015(10)
C33 0.062(13) 0.089(17) 0.048(12) 0.009(12) -0.037(11) -0.024(13)
C34 0.042(13) 0.11(2) 0.089(19) -0.038(17) -0.009(13) -0.031(15)
C35 0.066(14) 0.016(10) 0.040(11) -0.012(8) -0.007(10) 0.001(9)
C36 0.023(9) 0.053(14) 0.059(13) 0.000(11) -0.001(9) -0.014(9)
C37 0.041(12) 0.086(19) 0.041(12) -0.017(12) -0.016(10) -0.004(12)
C38 0.045(12) 0.080(18) 0.050(13) 0.003(12) -0.015(11) -0.016(12)
C39 0.054(14) 0.09(2) 0.065(15) -0.002(15) -0.003(12) -0.038(14)
C40 0.11(2) 0.030(14) 0.09(2) 0.028(13) -0.064(19) 0.000(14)
C41 0.079(19) 0.13(3) 0.08(2) 0.01(2) -0.024(17) -0.05(2)
C42 0.067(15) 0.069(17) 0.052(14) -0.012(12) -0.040(13) 0.019(13)
C43 0.035(12) 0.13(3) 0.11(2) 0.02(2) -0.024(15) -0.026(15)
C44 0.031(10) 0.092(19) 0.041(12) -0.012(12) -0.012(9) -0.006(12)
C45 0.038(12) 0.10(2) 0.050(14) -0.005(14) -0.011(11) -0.007(13)
C46 0.070(17) 0.09(2) 0.072(17) -0.008(16) -0.034(15) 0.020(15)
C47 0.072(18) 0.19(4) 0.049(16) -0.032(19) -0.017(14) -0.04(2)
C48 0.027(13) 0.14(3) 0.14(3) 0.01(3) -0.007(17) -0.003(17)
C49 0.14(3) 0.057(19) 0.069(19) 0.030(15) -0.04(2) -0.007(19)
C50 0.057(16) 0.09(2) 0.12(3) 0.00(2) -0.034(18) 0.006(16)
C51 0.037(13) 0.12(3) 0.10(2) 0.00(2) -0.022(15) -0.014(16)
C52 0.042(12) 0.087(19) 0.038(11) -0.001(12) 0.002(10) -0.017(12)
C53 0.10(2) 0.033(14) 0.067(17) 0.001(12) 0.012(15) -0.019(14)
C54 0.033(10) 0.070(16) 0.055(13) -0.001(12) -0.007(10) -0.030(11)
C55 0.052(13) 0.069(17) 0.075(16) 0.018(13) -0.014(12) -0.048(13)
C56 0.053(13) 0.049(14) 0.065(14) 0.000(12) -0.014(11) -0.031(11)
C57 0.076(11) 0.106(13) 0.111(13) 0.002(9) -0.034(9) -0.031(9)
C58 0.071(17) 0.063(18) 0.082(18) -0.010(15) -0.018(15) -0.018(14)
C59 0.072(16) 0.11(2) 0.047(13) 0.008(14) -0.023(13) -0.033(16)
C60 0.078(19) 0.07(2) 0.078(19) 0.004(16) -0.006(16) -0.025(17)
C61 0.037(12) 0.13(3) 0.075(18) -0.015(17) -0.025(13) -0.017(15)
C62 0.069(16) 0.072(19) 0.064(15) -0.003(14) -0.007(14) -0.028(15)
C63 0.16(3) 0.13(3) 0.061(19) 0.02(2) -0.02(2) -0.07(3)
O1 0.029(6) 0.053(9) 0.042(7) 0.009(6) -0.023(6) -0.012(6)
O2 0.034(7) 0.046(9) 0.042(7) -0.002(6) 0.004(6) -0.022(6)
O3 0.023(6) 0.051(9) 0.035(7) -0.004(6) -0.006(5) -0.006(6)
O4 0.020(6) 0.057(9) 0.027(6) 0.000(6) -0.006(5) -0.005(6)
O5 0.060(9) 0.063(11) 0.035(7) -0.006(7) -0.008(7) -0.024(8)
O6 0.046(8) 0.077(12) 0.043(8) 0.002(8) -0.005(7) -0.020(8)
O7 0.044(8) 0.060(10) 0.038(7) -0.002(7) 0.001(6) -0.022(7)
O8 0.046(10) 0.082(15) 0.148(19) -0.024(13) -0.005(12) 0.004(10)
O9 0.040(7) 0.066(11) 0.050(8) 0.003(8) -0.006(7) -0.020(8)
O10 0.044(8) 0.060(11) 0.067(10) -0.002(9) -0.012(8) -0.020(8)
O11 0.085(12) 0.089(14) 0.051(10) 0.009(9) -0.020(9) -0.038(11)
O12 0.040(8) 0.072(12) 0.065(10) 0.002(9) -0.001(7) -0.019(8)
O13 0.037(8) 0.092(13) 0.040(8) -0.010(8) -0.004(7) -0.005(8)
O14 0.071(11) 0.113(16) 0.040(9) -0.006(9) -0.024(8) -0.019(10)
O15 0.059(9) 0.057(10) 0.049(8) -0.003(7) -0.031(8) -0.016(8)
O16 0.048(8) 0.044(9) 0.051(8) 0.002(7) -0.009(7) -0.014(7)
O17 0.066(10) 0.067(11) 0.056(9) 0.027(8) -0.014(8) -0.032(9)
O18 0.096(14) 0.111(17) 0.052(10) 0.002(11) -0.026(10) -0.037(13)
O1W 0.13(2) 0.15(3) 0.17(2) 0.00(2) -0.046(19) -0.007(18)
O2W 0.148(11) 0.116(11) 0.111(10) 0.010(8) -0.025(8) -0.034(8)
O3W 0.150(12) 0.172(14) 0.183(13) 0.009(9) -0.066(9) -0.061(9)
O4W 0.051(11) 0.24(3) 0.15(2) 0.09(2) -0.058(14) -0.007(14)
O5W 0.043(8) 0.164(19) 0.061(10) 0.056(12) -0.024(8) -0.054(11)

_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 2.129(13) . ?
Yb1 O5 2.183(13) . ?
Yb1 O3 2.303(11) . ?
Yb1 O4 2.316(11) . ?
Yb1 O17 2.398(15) . ?
Yb1 N5 2.455(16) . ?
Yb1 N6 2.451(14) . ?
Yb1 C22 3.239(19) . ?
Yb1 Yb2 3.768(2) . ?
Yb2 O3 2.277(12) . ?
Yb2 O4 2.273(11) . ?
Yb2 O1 2.291(11) . ?
Yb2 O2 2.303(12) . ?
Yb2 N3 2.459(13) . ?
Yb2 N2 2.479(14) . ?
Yb2 N1 2.475(14) . ?
Yb2 N4 2.496(14) . ?
Yb2 Yb3 3.6855(17) . ?
Yb3 O2 2.273(13) . ?
Yb3 O1 2.276(13) . ?
Yb3 O16 2.341(13) . ?
Yb3 O13 2.355(13) . ?
Yb3 O9 2.388(13) . ?
Yb3 O12 2.388(16) . ?
Yb3 O7 2.472(13) . ?
Yb3 O15 2.488(14) . ?
Yb3 O10 2.504(14) . ?
Yb3 N8 2.813(17) . ?
Yb3 N9 2.836(17) . ?
Yb3 N7 2.87(2) . ?
N1 C23 1.32(2) . ?
N1 C16 1.395(19) . ?
N2 C2 1.29(2) . ?
N2 C27 1.39(2) . ?
N3 C56 1.30(2) . ?
N3 C35 1.42(2) . ?
N4 C42 1.30(2) . ?
N4 C18 1.46(2) . ?
N5 C4 1.28(3) . ?
N5 C32 1.43(2) . ?
N6 C12 1.33(3) . ?
N6 C26 1.38(2) . ?
N7 O8 1.21(2) . ?
N7 O10 1.25(2) . ?
N7 O12 1.27(2) . ?
N8 O11 1.23(2) . ?
N8 O15 1.25(2) . ?
N8 O13 1.27(2) . ?
N9 O14 1.228(19) . ?
N9 O7 1.233(19) . ?
N9 O9 1.266(19) . ?
C1 C59 1.38(3) . ?
C1 C47 1.42(4) . ?
C2 C36 1.43(2) . ?
C3 C8 1.37(3) . ?
C3 C31 1.39(3) . ?
C4 C21 1.42(3) . ?
C5 C61 1.37(3) . ?
C5 C54 1.44(2) . ?
C6 C30 1.37(3) . ?
C6 C13 1.40(3) . ?
C7 C40 1.34(3) . ?
C7 C18 1.37(3) . ?
C8 C61 1.41(3) . ?
C9 O16 1.45(2) . ?
C10 O17 1.36(2) . ?
C11 C32 1.35(3) . ?
C11 C60 1.44(3) . ?
C12 C45 1.45(3) . ?
C13 C15 1.36(2) . ?
C14 O2 1.338(19) . ?
C14 C55 1.39(3) . ?
C14 C36 1.40(3) . ?
C15 O1 1.344(18) . ?
C15 C24 1.40(2) . ?
C16 C25 1.39(3) . ?
C16 C27 1.41(3) . ?
C17 C19 1.37(3) . ?
C17 C36 1.39(2) . ?
C18 C35 1.40(3) . ?
C19 C62 1.43(3) . ?
C20 C33 1.37(3) . ?
C20 C25 1.45(3) . ?
C21 C44 1.38(3) . ?
C21 C34 1.42(3) . ?
C22 O4 1.354(19) . ?
C22 C28 1.39(3) . ?
C22 C38 1.44(3) . ?
C23 C24 1.43(2) . ?
C24 C52 1.37(2) . ?
C26 C58 1.41(3) . ?
C26 C32 1.41(3) . ?
C27 C29 1.40(2) . ?
C28 C46 1.37(3) . ?
C28 C42 1.40(3) . ?
C29 C33 1.38(3) . ?
C30 C52 1.33(3) . ?
C31 O3 1.347(19) . ?
C31 C54 1.43(3) . ?
C34 C47 1.31(3) . ?
C35 C39 1.38(3) . ?
C37 C45 1.31(3) . ?
C37 O6 1.33(2) . ?
C37 C41 1.46(3) . ?
C38 C43 1.32(3) . ?
C39 C53 1.36(3) . ?
C40 C53 1.40(3) . ?
C41 C51 1.37(3) . ?
C43 C57 1.34(3) . ?
C44 O5 1.32(2) . ?
C44 C59 1.40(3) . ?
C45 C50 1.39(3) . ?
C46 C57 1.49(4) . ?
C48 C51 1.23(4) . ?
C48 C50 1.35(4) . ?
C49 C60 1.32(3) . ?
C49 C58 1.42(3) . ?
C54 C56 1.47(3) . ?
C55 C62 1.35(3) . ?
C63 O18 1.43(4) . ?

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 90.0(5) . . ?
O6 Yb1 O3 154.8(5) . . ?
O5 Yb1 O3 98.4(5) . . ?
O6 Yb1 O4 97.9(5) . . ?
O5 Yb1 O4 163.8(5) . . ?
O3 Yb1 O4 68.7(4) . . ?
O6 Yb1 O17 82.6(5) . . ?
O5 Yb1 O17 83.2(5) . . ?
O3 Yb1 O17 75.0(5) . . ?
O4 Yb1 O17 83.9(5) . . ?
O6 Yb1 N5 123.7(6) . . ?
O5 Yb1 N5 74.2(5) . . ?
O3 Yb1 N5 81.5(5) . . ?
O4 Yb1 N5 112.0(5) . . ?
O17 Yb1 N5 144.5(5) . . ?
O6 Yb1 N6 74.5(6) . . ?
O5 Yb1 N6 114.8(6) . . ?
O3 Yb1 N6 121.7(5) . . ?
O4 Yb1 N6 81.0(5) . . ?
O17 Yb1 N6 150.4(5) . . ?
N5 Yb1 N6 65.1(6) . . ?
O6 Yb1 C22 80.0(5) . . ?
O5 Yb1 C22 169.5(5) . . ?
O3 Yb1 C22 89.3(4) . . ?
O4 Yb1 C22 20.8(4) . . ?
O17 Yb1 C22 92.1(5) . . ?
N5 Yb1 C22 114.1(5) . . ?
N6 Yb1 C22 65.9(5) . . ?
O6 Yb1 Yb2 130.2(4) . . ?
O5 Yb1 Yb2 132.6(4) . . ?
O3 Yb1 Yb2 34.4(3) . . ?
O4 Yb1 Yb2 34.4(3) . . ?
O17 Yb1 Yb2 79.4(4) . . ?
N5 Yb1 Yb2 95.9(4) . . ?
N6 Yb1 Yb2 101.2(4) . . ?
C22 Yb1 Yb2 54.9(3) . . ?
O3 Yb2 O4 69.9(4) . . ?
O3 Yb2 O1 81.0(4) . . ?
O4 Yb2 O1 138.6(4) . . ?
O3 Yb2 O2 94.2(4) . . ?
O4 Yb2 O2 82.2(4) . . ?
O1 Yb2 O2 71.0(4) . . ?
O3 Yb2 N3 73.7(5) . . ?
O4 Yb2 N3 108.5(5) . . ?
O1 Yb2 N3 90.0(5) . . ?
O2 Yb2 N3 159.1(5) . . ?
O3 Yb2 N2 156.8(5) . . ?
O4 Yb2 N2 89.1(5) . . ?
O1 Yb2 N2 111.1(5) . . ?
O2 Yb2 N2 72.6(5) . . ?
N3 Yb2 N2 124.2(5) . . ?
O3 Yb2 N1 139.1(4) . . ?
O4 Yb2 N1 146.1(4) . . ?
O1 Yb2 N1 73.7(4) . . ?
O2 Yb2 N1 106.9(5) . . ?
N3 Yb2 N1 74.6(5) . . ?
N2 Yb2 N1 64.1(5) . . ?
O3 Yb2 N4 107.7(5) . . ?
O4 Yb2 N4 71.3(4) . . ?
O1 Yb2 N4 148.0(5) . . ?
O2 Yb2 N4 136.3(5) . . ?
N3 Yb2 N4 64.5(5) . . ?
N2 Yb2 N4 73.0(5) . . ?
N1 Yb2 N4 80.8(5) . . ?
O3 Yb2 Yb3 93.9(3) . . ?
O4 Yb2 Yb3 115.9(3) . . ?
O1 Yb2 Yb3 36.1(3) . . ?
O2 Yb2 Yb3 36.1(3) . . ?
N3 Yb2 Yb3 126.0(4) . . ?
N2 Yb2 Yb3 86.4(4) . . ?
N1 Yb2 Yb3 84.3(4) . . ?
N4 Yb2 Yb3 158.3(4) . . ?
O3 Yb2 Yb1 34.8(3) . . ?
O4 Yb2 Yb1 35.2(3) . . ?
O1 Yb2 Yb1 112.3(3) . . ?
O2 Yb2 Yb1 90.0(3) . . ?
N3 Yb2 Yb1 89.3(4) . . ?
N2 Yb2 Yb1 124.0(4) . . ?
N1 Yb2 Yb1 163.1(4) . . ?
N4 Yb2 Yb1 87.6(4) . . ?
Yb3 Yb2 Yb1 109.97(4) . . ?
O2 Yb3 O1 71.8(4) . . ?
O2 Yb3 O16 93.1(4) . . ?
O1 Yb3 O16 151.7(5) . . ?
O2 Yb3 O13 124.9(5) . . ?
O1 Yb3 O13 89.1(5) . . ?
O16 Yb3 O13 80.0(5) . . ?
O2 Yb3 O9 88.0(4) . . ?
O1 Yb3 O9 80.2(5) . . ?
O16 Yb3 O9 124.2(5) . . ?
O13 Yb3 O9 140.1(5) . . ?
O2 Yb3 O12 150.0(5) . . ?
O1 Yb3 O12 129.4(4) . . ?
O16 Yb3 O12 74.8(5) . . ?
O13 Yb3 O12 80.6(5) . . ?
O9 Yb3 O12 77.2(5) . . ?
O2 Yb3 O7 76.2(5) . . ?
O1 Yb3 O7 122.5(4) . . ?
O16 Yb3 O7 74.2(4) . . ?
O13 Yb3 O7 147.7(5) . . ?
O9 Yb3 O7 52.0(4) . . ?
O12 Yb3 O7 74.2(5) . . ?
O2 Yb3 O15 72.8(4) . . ?
O1 Yb3 O15 80.5(4) . . ?
O16 Yb3 O15 72.0(5) . . ?
O13 Yb3 O15 52.9(5) . . ?
O9 Yb3 O15 156.2(5) . . ?
O12 Yb3 O15 126.2(5) . . ?
O7 Yb3 O15 132.1(4) . . ?
O2 Yb3 O10 145.3(5) . . ?
O1 Yb3 O10 78.1(5) . . ?
O16 Yb3 O10 121.4(5) . . ?
O13 Yb3 O10 70.4(5) . . ?
O9 Yb3 O10 69.8(4) . . ?
O12 Yb3 O10 51.7(5) . . ?
O7 Yb3 O10 107.1(5) . . ?
O15 Yb3 O10 119.2(5) . . ?
O2 Yb3 N8 98.4(5) . . ?
O1 Yb3 N8 82.4(5) . . ?
O16 Yb3 N8 76.2(5) . . ?
O13 Yb3 N8 26.7(5) . . ?
O9 Yb3 N8 158.5(5) . . ?
O12 Yb3 N8 104.8(6) . . ?
O7 Yb3 N8 149.5(4) . . ?
O15 Yb3 N8 26.4(5) . . ?
O10 Yb3 N8 94.3(5) . . ?
O2 Yb3 N9 80.6(5) . . ?
O1 Yb3 N9 101.6(5) . . ?
O16 Yb3 N9 99.2(5) . . ?
O13 Yb3 N9 154.5(5) . . ?
O9 Yb3 N9 26.3(4) . . ?
O12 Yb3 N9 74.7(5) . . ?
O7 Yb3 N9 25.7(4) . . ?
O15 Yb3 N9 151.2(5) . . ?
O10 Yb3 N9 89.0(5) . . ?
N8 Yb3 N9 175.2(5) . . ?
O2 Yb3 N7 158.2(5) . . ?
O1 Yb3 N7 103.5(5) . . ?
O16 Yb3 N7 99.0(5) . . ?
O13 Yb3 N7 75.3(5) . . ?
O9 Yb3 N7 70.2(5) . . ?
O12 Yb3 N7 26.0(5) . . ?
O7 Yb3 N7 89.7(5) . . ?
O15 Yb3 N7 128.2(5) . . ?
O10 Yb3 N7 25.7(5) . . ?
N8 Yb3 N7 102.0(6) . . ?
N9 Yb3 N7 79.7(5) . . ?
C23 N1 C16 122.2(15) . . ?
C23 N1 Yb2 122.1(11) . . ?
C16 N1 Yb2 115.6(11) . . ?
C2 N2 C27 119.4(15) . . ?
C2 N2 Yb2 126.5(12) . . ?
C27 N2 Yb2 114.0(11) . . ?
C56 N3 C35 115.9(16) . . ?
C56 N3 Yb2 129.6(13) . . ?
C35 N3 Yb2 114.5(12) . . ?
C42 N4 C18 121.1(16) . . ?
C42 N4 Yb2 125.3(15) . . ?
C18 N4 Yb2 112.9(11) . . ?
C4 N5 C32 120.0(19) . . ?
C4 N5 Yb1 129.3(15) . . ?
C32 N5 Yb1 110.5(12) . . ?
C12 N6 C26 121.8(17) . . ?
C12 N6 Yb1 126.2(15) . . ?
C26 N6 Yb1 112.0(12) . . ?
O8 N7 O10 124(2) . . ?
O8 N7 O12 121(2) . . ?
O10 N7 O12 115.6(19) . . ?
O8 N7 Yb3 174.3(18) . . ?
O10 N7 Yb3 60.5(10) . . ?
O12 N7 Yb3 55.3(11) . . ?
O11 N8 O15 123(2) . . ?
O11 N8 O13 118.9(18) . . ?
O15 N8 O13 117.9(16) . . ?
O11 N8 Yb3 172.0(13) . . ?
O15 N8 Yb3 62.1(9) . . ?
O13 N8 Yb3 56.1(9) . . ?
O14 N9 O7 124.3(17) . . ?
O14 N9 O9 118.6(17) . . ?
O7 N9 O9 117.1(16) . . ?
O14 N9 Yb3 173.7(15) . . ?
O7 N9 Yb3 60.4(9) . . ?
O9 N9 Yb3 56.7(9) . . ?
C59 C1 C47 121(2) . . ?
N2 C2 C36 124.3(17) . . ?
C8 C3 C31 123(2) . . ?
N5 C4 C21 127(2) . . ?
C61 C5 C54 124(2) . . ?
C30 C6 C13 118(2) . . ?
C40 C7 C18 118(2) . . ?
C3 C8 C61 121(2) . . ?
C32 C11 C60 118(2) . . ?
N6 C12 C45 129(2) . . ?
C15 C13 C6 122(2) . . ?
O2 C14 C55 117.8(18) . . ?
O2 C14 C36 121.6(16) . . ?
C55 C14 C36 120.6(17) . . ?
O2 C14 Yb3 35.8(8) . . ?
C55 C14 Yb3 101.6(13) . . ?
C36 C14 Yb3 126.7(13) . . ?
O1 C15 C13 120.9(16) . . ?
O1 C15 C24 123.0(14) . . ?
C13 C15 C24 116.0(15) . . ?
C25 C16 N1 124.9(18) . . ?
C25 C16 C27 119.8(17) . . ?
N1 C16 C27 115.0(16) . . ?
C19 C17 C36 123.0(19) . . ?
C35 C18 C7 123(2) . . ?
C35 C18 N4 114.2(16) . . ?
C7 C18 N4 122.6(18) . . ?
C17 C19 C62 116.4(18) . . ?
C33 C20 C25 123.7(19) . . ?
C44 C21 C34 119(2) . . ?
C44 C21 C4 123.0(19) . . ?
C34 C21 C4 117(2) . . ?
O4 C22 C28 121.5(17) . . ?
O4 C22 C38 120.0(18) . . ?
C28 C22 C38 118.6(16) . . ?
O4 C22 Yb1 37.5(8) . . ?
C28 C22 Yb1 129.2(14) . . ?
C38 C22 Yb1 99.8(13) . . ?
N1 C23 C24 130.0(16) . . ?
C52 C24 C15 122.2(16) . . ?
C52 C24 C23 116.7(17) . . ?
C15 C24 C23 120.9(15) . . ?
C16 C25 C20 117.9(19) . . ?
C58 C26 N6 124(2) . . ?
C58 C26 C32 119.2(19) . . ?
N6 C26 C32 116.7(16) . . ?
C16 C27 N2 116.7(15) . . ?
C16 C27 C29 118.5(18) . . ?
N2 C27 C29 124.6(18) . . ?
C22 C28 C46 119(2) . . ?
C22 C28 C42 124.4(16) . . ?
C46 C28 C42 116(2) . . ?
C33 C29 C27 124(2) . . ?
C6 C30 C52 121.7(19) . . ?
O3 C31 C3 121(2) . . ?
O3 C31 C54 121.0(17) . . ?
C3 C31 C54 118.0(17) . . ?
C11 C32 C26 121.4(19) . . ?
C11 C32 N5 123.4(18) . . ?
C26 C32 N5 115.2(17) . . ?
C29 C33 C20 115.9(18) . . ?
C47 C34 C21 124(3) . . ?
C39 C35 C18 117.6(18) . . ?
C39 C35 N3 125.2(19) . . ?
C18 C35 N3 116.9(18) . . ?
C17 C36 C2 116.4(18) . . ?
C17 C36 C14 117.9(17) . . ?
C2 C36 C14 125.3(16) . . ?
C45 C37 O6 125(2) . . ?
C45 C37 C41 115(2) . . ?
O6 C37 C41 120(2) . . ?
C43 C38 C22 125(2) . . ?
C35 C39 C53 119(2) . . ?
C7 C40 C53 121(2) . . ?
C51 C41 C37 121(3) . . ?
N4 C42 C28 127(2) . . ?
C38 C43 C57 116(3) . . ?
O5 C44 C21 124.9(18) . . ?
O5 C44 C59 117(2) . . ?
C21 C44 C59 118(2) . . ?
C37 C45 C50 120(2) . . ?
C37 C45 C12 122(2) . . ?
C50 C45 C12 118(2) . . ?
C28 C46 C57 117(2) . . ?
C34 C47 C1 117(2) . . ?
C51 C48 C50 121(3) . . ?
C60 C49 C58 120(2) . . ?
C48 C50 C45 122(3) . . ?
C48 C51 C41 121(3) . . ?
C30 C52 C24 119.4(19) . . ?
C40 C53 C39 122(2) . . ?
C31 C54 C5 117.2(18) . . ?
C31 C54 C56 125.6(16) . . ?
C5 C54 C56 117.1(18) . . ?
C62 C55 C14 119(2) . . ?
N3 C56 C54 121.4(18) . . ?
C43 C57 C46 124(2) . . ?
C26 C58 C49 119(2) . . ?
C1 C59 C44 120(2) . . ?
C49 C60 C11 122(2) . . ?
C5 C61 C8 116.9(19) . . ?
C55 C62 C19 122(2) . . ?
C15 O1 Yb3 124.1(11) . . ?
C15 O1 Yb2 123.8(10) . . ?
Yb3 O1 Yb2 107.6(4) . . ?
C14 O2 Yb3 124.0(12) . . ?
C14 O2 Yb2 125.3(11) . . ?
Yb3 O2 Yb2 107.3(4) . . ?
C31 O3 Yb2 125.6(11) . . ?
C31 O3 Yb1 121.6(12) . . ?
Yb2 O3 Yb1 110.7(4) . . ?
C22 O4 Yb2 126.5(11) . . ?
C22 O4 Yb1 121.7(11) . . ?
Yb2 O4 Yb1 110.4(4) . . ?
C44 O5 Yb1 137.2(13) . . ?
C37 O6 Yb1 142.4(14) . . ?
N9 O7 Yb3 93.9(11) . . ?
N9 O9 Yb3 97.0(11) . . ?
N7 O10 Yb3 93.8(11) . . ?
N7 O12 Yb3 98.6(14) . . ?
N8 O13 Yb3 97.2(10) . . ?
N8 O15 Yb3 91.5(12) . . ?
C9 O16 Yb3 130.5(12) . . ?
C10 O17 Yb1 126.0(17) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.238


# Attachment '- 1.CIF'

data_c
_database_code_depnum_ccdc_archive 'CCDC 734804'
#TrackingRef '- 1.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H47 N6 O7.50 Yb2'
_chemical_formula_weight         1330.13

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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.504(3)
_cell_length_b                   23.595(7)
_cell_length_c                   18.676(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.20(4)
_cell_angle_gamma                90.00
_cell_volume                     5286(3)
_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          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2619
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.4529
_exptl_absorpt_correction_T_max  0.5065
_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            39522
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9243
_reflns_number_gt                6725
_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 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^)+(0.0291P)^2^+26.2930P] 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         9243
_refine_ls_number_parameters     695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_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
O1W O 0.612(3) 0.5740(8) 0.9986(15) 0.197(13) Uani 0.50 1 d P . .
H100 H 0.6766 0.5659 1.0118 0.237 Uiso 0.50 1 d PR . .
H101 H 0.5632 0.5693 0.9444 0.237 Uiso 0.50 1 d PR . .
C1 C 0.2080(7) 0.8254(4) 0.3566(5) 0.052(2) Uani 1 1 d . . .
C2 C 0.3081(8) 0.8188(5) 0.4398(6) 0.071(3) Uani 1 1 d . . .
H2 H 0.3356 0.7826 0.4605 0.085 Uiso 1 1 calc R . .
C3 C 0.3649(9) 0.8646(6) 0.4901(7) 0.083(4) Uani 1 1 d . . .
H3 H 0.4304 0.8593 0.5445 0.100 Uiso 1 1 calc R . .
C4 C 0.3255(10) 0.9193(6) 0.4607(9) 0.104(5) Uani 1 1 d . . .
H4 H 0.3658 0.9505 0.4943 0.125 Uiso 1 1 calc R . .
C5 C 0.2256(9) 0.9268(5) 0.3806(8) 0.085(4) Uani 1 1 d . . .
H5 H 0.1985 0.9632 0.3612 0.102 Uiso 1 1 calc R . .
C6 C 0.1651(8) 0.8800(5) 0.3288(6) 0.061(3) Uani 1 1 d . . .
C7 C 0.0577(8) 0.8916(5) 0.2536(6) 0.062(3) Uani 1 1 d . . .
H7 H 0.0346 0.9292 0.2448 0.075 Uiso 1 1 calc R . .
C8 C -0.1213(9) 0.8769(5) 0.1338(6) 0.068(3) Uani 1 1 d . . .
C9 C -0.1466(11) 0.9300(6) 0.0983(7) 0.087(4) Uani 1 1 d . . .
H9 H -0.0892 0.9553 0.1136 0.105 Uiso 1 1 calc R . .
C10 C -0.2573(13) 0.9469(7) 0.0392(8) 0.105(5) Uani 1 1 d . . .
H10 H -0.2738 0.9832 0.0159 0.126 Uiso 1 1 calc R . .
C11 C -0.3421(13) 0.9082(8) 0.0162(9) 0.114(6) Uani 1 1 d . . .
H11 H -0.4162 0.9187 -0.0218 0.137 Uiso 1 1 calc R . .
C12 C -0.3160(10) 0.8551(7) 0.0493(7) 0.093(4) Uani 1 1 d . . .
H12 H -0.3738 0.8297 0.0322 0.112 Uiso 1 1 calc R . .
C13 C -0.2073(8) 0.8366(6) 0.1075(6) 0.069(3) Uani 1 1 d . . .
C14 C -0.2396(9) 0.7501(7) 0.1498(7) 0.088(4) Uani 1 1 d . . .
H14 H -0.3093 0.7651 0.1302 0.106 Uiso 1 1 calc R . .
C15 C -0.2170(10) 0.6936(7) 0.1859(7) 0.083(4) Uani 1 1 d . . .
C16 C -0.3096(13) 0.6652(9) 0.1782(10) 0.134(7) Uani 1 1 d . . .
H16 H -0.3793 0.6824 0.1492 0.161 Uiso 1 1 calc R . .
C17 C -0.2943(17) 0.6125(11) 0.2140(12) 0.157(10) Uani 1 1 d . . .
H17 H -0.3541 0.5938 0.2090 0.188 Uiso 1 1 calc R . .
C18 C -0.1889(17) 0.5865(8) 0.2583(10) 0.134(7) Uani 1 1 d . . .
H18 H -0.1803 0.5502 0.2808 0.161 Uiso 1 1 calc R . .
C19 C -0.0968(12) 0.6144(7) 0.2691(8) 0.106(5) Uani 1 1 d . . .
H19 H -0.0272 0.5969 0.2997 0.127 Uiso 1 1 calc R . .
C20 C 0.1458(7) 0.8411(4) 0.1294(6) 0.050(2) Uani 1 1 d . . .
C21 C 0.2412(8) 0.8742(4) 0.1811(7) 0.058(2) Uani 1 1 d . . .
H21 H 0.3025 0.8592 0.2318 0.070 Uiso 1 1 calc R . .
C22 C 0.2444(12) 0.9290(5) 0.1572(10) 0.096(4) Uani 1 1 d . . .
H22 H 0.3078 0.9507 0.1929 0.115 Uiso 1 1 calc R . .
C23 C 0.1566(14) 0.9523(6) 0.0823(11) 0.101(4) Uani 1 1 d . . .
H23 H 0.1606 0.9894 0.0674 0.121 Uiso 1 1 calc R . .
C24 C 0.0638(11) 0.9207(5) 0.0302(8) 0.080(3) Uani 1 1 d . . .
H24 H 0.0052 0.9358 -0.0219 0.096 Uiso 1 1 calc R . .
C25 C 0.0552(8) 0.8649(4) 0.0546(6) 0.059(3) Uani 1 1 d . . .
C26 C -0.0499(8) 0.8337(5) -0.0013(6) 0.061(3) Uani 1 1 d . . .
H26 H -0.0937 0.8439 -0.0594 0.073 Uiso 1 1 calc R . .
C27 C -0.1918(8) 0.7698(5) -0.0379(6) 0.065(3) Uani 1 1 d . . .
C28 C -0.2760(8) 0.7972(6) -0.1101(6) 0.091(4) Uani 1 1 d . . .
H28 H -0.2655 0.8341 -0.1217 0.109 Uiso 1 1 calc R . .
C29 C -0.3774(13) 0.7699(8) -0.1660(8) 0.119(7) Uani 1 1 d . . .
H29 H -0.4337 0.7876 -0.2165 0.142 Uiso 1 1 calc R . .
C30 C -0.3929(9) 0.7167(9) -0.1458(8) 0.118(7) Uani 1 1 d . . .
H30 H -0.4614 0.6991 -0.1828 0.142 Uiso 1 1 calc R . .
C31 C -0.3112(9) 0.6877(6) -0.0727(8) 0.096(4) Uani 1 1 d . . .
H31 H -0.3240 0.6518 -0.0594 0.115 Uiso 1 1 calc R . .
C32 C -0.2072(7) 0.7154(6) -0.0189(6) 0.070(3) Uani 1 1 d . . .
C33 C -0.1009(8) 0.6355(5) 0.0613(6) 0.067(3) Uani 1 1 d . . .
H33 H -0.1590 0.6147 0.0160 0.081 Uiso 1 1 calc R . .
C34 C -0.0077(9) 0.6040(4) 0.1281(6) 0.063(3) Uani 1 1 d . . .
C35 C -0.0198(11) 0.5452(5) 0.1337(8) 0.079(4) Uani 1 1 d . . .
H35 H -0.0881 0.5284 0.0938 0.095 Uiso 1 1 calc R . .
C36 C 0.0650(13) 0.5121(5) 0.1953(9) 0.087(4) Uani 1 1 d . . .
H36 H 0.0536 0.4736 0.1987 0.104 Uiso 1 1 calc R . .
C37 C 0.1685(11) 0.5364(5) 0.2528(7) 0.077(3) Uani 1 1 d . . .
H37 H 0.2269 0.5142 0.2954 0.093 Uiso 1 1 calc R . .
C38 C 0.1851(9) 0.5936(4) 0.2470(6) 0.061(3) Uani 1 1 d . . .
H38 H 0.2560 0.6088 0.2843 0.074 Uiso 1 1 calc R . .
C39 C 0.0986(8) 0.6292(4) 0.1867(5) 0.052(2) Uani 1 1 d . . .
C40 C 0.3524(7) 0.8075(4) 0.0928(5) 0.048(2) Uani 1 1 d . . .
C41 C 0.4433(8) 0.8442(4) 0.1193(6) 0.062(3) Uani 1 1 d . . .
H41 H 0.5088 0.8390 0.1737 0.074 Uiso 1 1 calc R . .
C42 C 0.4388(10) 0.8871(5) 0.0683(7) 0.076(3) Uani 1 1 d . . .
H42 H 0.4998 0.9109 0.0887 0.091 Uiso 1 1 calc R . .
C43 C 0.3438(10) 0.8950(4) -0.0133(7) 0.071(3) Uani 1 1 d . . .
H43 H 0.3403 0.9245 -0.0478 0.085 Uiso 1 1 calc R . .
C44 C 0.2560(8) 0.8602(4) -0.0432(6) 0.059(3) Uani 1 1 d . . .
H44 H 0.1932 0.8659 -0.0990 0.071 Uiso 1 1 calc R . .
C45 C 0.2550(8) 0.8155(4) 0.0063(6) 0.048(2) Uani 1 1 d . . .
C46 C 0.1607(7) 0.7783(4) -0.0338(5) 0.044(2) Uani 1 1 d . . .
H46 H 0.1060 0.7845 -0.0921 0.053 Uiso 1 1 calc R . .
C47 C 0.0507(7) 0.7003(4) -0.0477(5) 0.043(2) Uani 1 1 d . . .
C48 C -0.0519(7) 0.7172(4) -0.1206(5) 0.051(2) Uani 1 1 d . . .
H48 H -0.0624 0.7543 -0.1406 0.061 Uiso 1 1 calc R . .
C49 C -0.1370(7) 0.6786(5) -0.1625(5) 0.062(3) Uani 1 1 d . . .
H49 H -0.2057 0.6902 -0.2103 0.075 Uiso 1 1 calc R . .
C50 C -0.1234(8) 0.6226(5) -0.1355(6) 0.066(3) Uani 1 1 d . . .
H50 H -0.1816 0.5968 -0.1655 0.079 Uiso 1 1 calc R . .
C51 C -0.0212(7) 0.6056(4) -0.0626(6) 0.056(2) Uani 1 1 d . . .
H51 H -0.0111 0.5683 -0.0438 0.067 Uiso 1 1 calc R . .
C52 C 0.0661(7) 0.6441(4) -0.0178(5) 0.043(2) Uani 1 1 d . . .
C53 C 0.2077(8) 0.5806(4) 0.0692(6) 0.056(2) Uani 1 1 d . . .
H53 H 0.1653 0.5553 0.0239 0.067 Uiso 1 1 calc R . .
C54 C 0.3097(9) 0.5587(4) 0.1451(6) 0.063(3) Uani 1 1 d . . .
C55 C 0.3298(10) 0.5002(5) 0.1511(7) 0.086(4) Uani 1 1 d . . .
H55 H 0.2785 0.4768 0.1059 0.104 Uiso 1 1 calc R . .
C56 C 0.4234(11) 0.4766(5) 0.2221(8) 0.102(4) Uani 1 1 d . . .
H56 H 0.4339 0.4376 0.2254 0.122 Uiso 1 1 calc R . .
C57 C 0.5009(10) 0.5107(6) 0.2877(8) 0.095(4) Uani 1 1 d . . .
H57 H 0.5646 0.4947 0.3355 0.114 Uiso 1 1 calc R . .
C58 C 0.4856(8) 0.5679(5) 0.2838(6) 0.069(3) Uani 1 1 d . . .
H58 H 0.5399 0.5904 0.3288 0.082 Uiso 1 1 calc R . .
C59 C 0.3903(8) 0.5937(4) 0.2136(6) 0.055(2) Uani 1 1 d . . .
C60 C 0.4187(8) 0.7116(5) 0.3804(6) 0.069(3) Uani 1 1 d . . .
H60A H 0.3864 0.6941 0.4077 0.104 Uiso 1 1 calc R . .
H60B H 0.4722 0.7395 0.4185 0.104 Uiso 1 1 calc R . .
H60C H 0.4551 0.6833 0.3676 0.104 Uiso 1 1 calc R . .
C91 C -0.1093(9) 0.6693(5) 0.2335(6) 0.070(3) Uani 1 1 d . . .
N1 N -0.0118(6) 0.8556(3) 0.1958(5) 0.0511(19) Uani 1 1 d . . .
N2 N -0.1730(6) 0.7822(4) 0.1418(5) 0.063(2) Uani 1 1 d . . .
N3 N -0.0863(6) 0.7940(4) 0.0227(4) 0.057(2) Uani 1 1 d . . .
N4 N -0.1126(6) 0.6892(4) 0.0573(5) 0.061(2) Uani 1 1 d . . .
N5 N 0.1438(5) 0.7366(3) 0.0033(4) 0.0388(16) Uani 1 1 d . . .
N6 N 0.1703(6) 0.6311(3) 0.0584(4) 0.0458(17) Uani 1 1 d . . .
O1 O 0.1590(5) 0.7785(3) 0.3099(3) 0.0548(16) Uani 1 1 d . . .
O2 O -0.0222(5) 0.6952(3) 0.2459(4) 0.0631(18) Uani 1 1 d . . .
O3 O 0.1430(4) 0.7873(2) 0.1514(3) 0.0447(13) Uani 1 1 d . . .
O4 O 0.1189(5) 0.6828(2) 0.1789(3) 0.0470(14) Uani 1 1 d . . .
O5 O 0.3570(5) 0.7680(3) 0.1436(4) 0.0552(16) Uani 1 1 d . . .
O6 O 0.3772(5) 0.6488(3) 0.2141(4) 0.0573(16) Uani 1 1 d . . .
O7 O 0.3334(5) 0.7382(3) 0.3021(3) 0.0571(17) Uani 1 1 d . . .
H104 H 0.2787 0.7499 0.3030 0.086 Uiso 1 1 d R . .
Yb1 Yb 0.24889(3) 0.712857(16) 0.15470(2) 0.04037(11) Uani 1 1 d . . .
Yb2 Yb 0.01366(3) 0.756088(18) 0.17623(2) 0.04603(13) Uani 1 1 d . . .

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
O1W 0.45(4) 0.066(14) 0.20(2) -0.032(14) 0.26(3) -0.06(2)
C1 0.038(5) 0.071(7) 0.047(5) -0.019(5) 0.024(4) -0.015(5)
C2 0.053(6) 0.081(8) 0.052(6) -0.025(6) 0.013(5) -0.018(6)
C3 0.060(7) 0.089(10) 0.060(7) -0.027(7) 0.010(6) -0.008(7)
C4 0.060(7) 0.103(12) 0.115(11) -0.061(9) 0.028(8) -0.019(7)
C5 0.074(7) 0.071(9) 0.101(9) -0.039(7) 0.044(7) -0.010(6)
C6 0.056(6) 0.060(7) 0.061(6) -0.014(5) 0.031(5) 0.002(5)
C7 0.064(6) 0.063(7) 0.065(6) -0.014(5) 0.039(6) 0.001(5)
C8 0.061(6) 0.079(9) 0.058(6) -0.010(6) 0.030(6) 0.012(6)
C9 0.100(9) 0.089(10) 0.065(7) 0.004(7) 0.041(7) 0.037(8)
C10 0.105(11) 0.126(14) 0.055(7) 0.007(8) 0.028(8) 0.057(10)
C11 0.089(10) 0.151(17) 0.070(9) -0.001(10) 0.025(9) 0.057(11)
C12 0.061(7) 0.141(14) 0.065(8) -0.016(8) 0.027(6) 0.016(8)
C13 0.057(6) 0.104(10) 0.039(5) -0.014(6) 0.023(5) 0.019(7)
C14 0.052(6) 0.152(14) 0.051(7) -0.044(8) 0.023(6) -0.028(8)
C15 0.062(7) 0.129(12) 0.060(7) -0.041(7) 0.035(6) -0.053(8)
C16 0.115(12) 0.20(2) 0.100(11) -0.035(12) 0.070(10) -0.079(14)
C17 0.146(16) 0.23(3) 0.108(14) -0.050(15) 0.080(14) -0.115(19)
C18 0.190(17) 0.141(16) 0.101(12) -0.043(11) 0.099(14) -0.105(15)
C19 0.126(11) 0.117(13) 0.083(9) -0.033(8) 0.064(9) -0.071(10)
C20 0.060(6) 0.037(6) 0.058(6) 0.004(4) 0.036(5) 0.014(5)
C21 0.063(6) 0.053(7) 0.073(6) -0.001(5) 0.046(6) -0.004(5)
C22 0.107(10) 0.055(8) 0.153(13) -0.007(9) 0.089(11) -0.014(8)
C23 0.127(12) 0.069(10) 0.133(13) 0.014(9) 0.090(11) 0.019(9)
C24 0.107(10) 0.059(8) 0.090(9) 0.027(7) 0.066(8) 0.039(7)
C25 0.073(7) 0.055(7) 0.052(6) 0.008(5) 0.037(6) 0.017(5)
C26 0.067(6) 0.065(7) 0.044(5) 0.022(5) 0.026(5) 0.034(6)
C27 0.049(6) 0.095(9) 0.033(5) -0.016(5) 0.013(5) 0.012(6)
C28 0.049(6) 0.144(13) 0.043(6) -0.009(7) 0.004(5) 0.033(7)
C29 0.093(11) 0.176(18) 0.047(7) 0.017(10) 0.014(8) 0.066(12)
C30 0.035(6) 0.21(2) 0.054(8) -0.051(10) -0.010(6) 0.025(10)
C31 0.058(7) 0.133(12) 0.083(8) -0.058(8) 0.032(7) -0.022(7)
C32 0.040(5) 0.118(11) 0.043(5) -0.028(6) 0.017(5) 0.005(6)
C33 0.052(6) 0.091(9) 0.056(6) -0.037(6) 0.029(5) -0.029(6)
C34 0.079(7) 0.059(7) 0.059(6) -0.020(5) 0.045(6) -0.031(6)
C35 0.117(10) 0.055(8) 0.089(8) -0.035(7) 0.072(8) -0.050(7)
C36 0.143(12) 0.056(8) 0.096(9) -0.015(7) 0.087(10) -0.028(8)
C37 0.118(10) 0.051(7) 0.077(8) 0.000(6) 0.064(8) -0.001(7)
C38 0.079(7) 0.044(6) 0.064(6) -0.006(5) 0.042(6) -0.006(5)
C39 0.061(6) 0.056(7) 0.044(5) -0.013(5) 0.033(5) -0.016(5)
C40 0.050(5) 0.050(6) 0.050(5) -0.005(4) 0.032(5) -0.014(4)
C41 0.067(6) 0.058(7) 0.058(6) -0.007(5) 0.033(5) -0.019(5)
C42 0.102(9) 0.058(8) 0.082(8) -0.015(6) 0.062(8) -0.031(7)
C43 0.118(9) 0.045(7) 0.068(7) -0.005(5) 0.064(7) -0.020(6)
C44 0.075(7) 0.050(6) 0.056(6) 0.003(5) 0.039(5) -0.006(5)
C45 0.069(6) 0.032(5) 0.054(5) -0.001(4) 0.042(5) -0.007(4)
C46 0.052(5) 0.040(6) 0.042(5) 0.008(4) 0.027(4) 0.009(4)
C47 0.047(5) 0.045(6) 0.030(4) -0.005(4) 0.018(4) -0.003(4)
C48 0.053(5) 0.057(6) 0.030(4) 0.007(4) 0.016(4) 0.006(5)
C49 0.046(5) 0.089(9) 0.032(5) -0.006(5) 0.009(4) -0.002(5)
C50 0.064(6) 0.072(8) 0.045(5) -0.013(5) 0.020(5) -0.017(6)
C51 0.057(6) 0.046(6) 0.055(6) -0.008(5) 0.026(5) -0.008(5)
C52 0.050(5) 0.035(5) 0.043(5) -0.001(4) 0.026(4) 0.003(4)
C53 0.068(6) 0.051(7) 0.048(5) -0.002(5) 0.032(5) 0.003(5)
C54 0.077(7) 0.041(6) 0.057(6) 0.008(5) 0.029(6) 0.009(5)
C55 0.106(9) 0.049(7) 0.076(8) 0.000(6) 0.035(7) 0.008(7)
C56 0.116(10) 0.051(8) 0.084(9) 0.017(7) 0.023(8) 0.035(8)
C57 0.089(9) 0.088(10) 0.065(7) 0.016(7) 0.017(7) 0.046(8)
C58 0.053(6) 0.063(8) 0.062(6) -0.002(5) 0.015(5) 0.014(5)
C59 0.065(6) 0.035(6) 0.057(6) 0.013(5) 0.030(5) 0.018(5)
C60 0.056(6) 0.081(8) 0.050(6) 0.007(5) 0.016(5) 0.009(6)
C91 0.079(8) 0.083(9) 0.052(6) -0.039(6) 0.039(6) -0.041(7)
N1 0.045(4) 0.052(5) 0.056(5) -0.008(4) 0.028(4) 0.009(4)
N2 0.044(4) 0.090(7) 0.047(5) -0.025(5) 0.021(4) -0.016(5)
N3 0.046(4) 0.074(6) 0.040(4) -0.010(4) 0.018(4) 0.012(4)
N4 0.056(5) 0.073(7) 0.049(5) -0.016(4) 0.026(4) -0.003(5)
N5 0.036(3) 0.042(4) 0.030(3) 0.000(3) 0.014(3) -0.001(3)
N6 0.049(4) 0.041(5) 0.033(4) 0.001(3) 0.014(3) 0.002(3)
O1 0.057(4) 0.056(4) 0.033(3) -0.008(3) 0.014(3) -0.017(3)
O2 0.062(4) 0.074(5) 0.051(4) -0.019(3) 0.031(3) -0.031(4)
O3 0.049(3) 0.039(4) 0.039(3) 0.007(3) 0.020(3) 0.003(3)
O4 0.058(4) 0.030(3) 0.049(3) 0.000(3) 0.028(3) -0.011(3)
O5 0.052(3) 0.054(4) 0.047(3) 0.006(3) 0.020(3) -0.010(3)
O6 0.044(3) 0.055(5) 0.053(4) 0.004(3) 0.015(3) 0.008(3)
O7 0.042(3) 0.075(5) 0.033(3) -0.001(3) 0.008(3) 0.011(3)
Yb1 0.03693(19) 0.0372(2) 0.03362(19) 0.00224(16) 0.01172(16) -0.00037(17)
Yb2 0.0397(2) 0.0552(3) 0.03380(19) -0.00870(17) 0.01499(17) -0.00765(18)

_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
O1W H100 0.8522 . ?
O1W H101 0.8546 . ?
C1 O1 1.338(10) . ?
C1 C6 1.399(13) . ?
C1 C2 1.418(12) . ?
C2 C3 1.363(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.419(13) . ?
C7 N1 1.296(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(15) . ?
C8 C13 1.418(15) . ?
C8 N1 1.431(12) . ?
C9 C10 1.401(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.354(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(14) . ?
C12 H12 0.9300 . ?
C13 N2 1.396(14) . ?
C14 N2 1.300(14) . ?
C14 C15 1.445(18) . ?
C14 H14 0.9300 . ?
C15 C91 1.415(17) . ?
C15 C16 1.433(16) . ?
C16 C17 1.37(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.41(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.398(17) . ?
C18 H18 0.9300 . ?
C19 C91 1.421(17) . ?
C19 H19 0.9300 . ?
C20 O3 1.341(10) . ?
C20 C25 1.389(12) . ?
C20 C21 1.399(12) . ?
C21 C22 1.376(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(17) . ?
C22 H22 0.9300 . ?
C23 C24 1.357(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.423(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.472(14) . ?
C26 N3 1.273(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(14) . ?
C27 C32 1.383(15) . ?
C27 N3 1.414(12) . ?
C28 C29 1.395(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.37(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(18) . ?
C30 H30 0.9300 . ?
C31 C32 1.416(14) . ?
C31 H31 0.9300 . ?
C32 N4 1.448(13) . ?
C33 N4 1.275(13) . ?
C33 C34 1.429(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.409(14) . ?
C34 C39 1.426(12) . ?
C35 C36 1.363(16) . ?
C35 H35 0.9300 . ?
C36 C37 1.387(16) . ?
C36 H36 0.9300 . ?
C37 C38 1.386(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.401(13) . ?
C38 H38 0.9300 . ?
C39 O4 1.325(10) . ?
C40 O5 1.305(10) . ?
C40 C41 1.415(12) . ?
C40 C45 1.440(12) . ?
C41 C42 1.366(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.378(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.346(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.408(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.432(11) . ?
C46 N5 1.301(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.396(11) . ?
C47 C52 1.405(11) . ?
C47 N5 1.421(10) . ?
C48 C49 1.371(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.388(14) . ?
C49 H49 0.9300 . ?
C50 C51 1.394(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.392(11) . ?
C51 H51 0.9300 . ?
C52 N6 1.410(10) . ?
C53 N6 1.277(11) . ?
C53 C54 1.452(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.402(14) . ?
C54 C59 1.415(13) . ?
C55 C56 1.373(15) . ?
C55 H55 0.9300 . ?
C56 C57 1.366(16) . ?
C56 H56 0.9300 . ?
C57 C58 1.363(15) . ?
C57 H57 0.9300 . ?
C58 C59 1.401(12) . ?
C58 H58 0.9300 . ?
C59 O6 1.316(10) . ?
C60 O7 1.424(10) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C91 O2 1.302(11) . ?
N1 Yb2 2.435(7) . ?
N2 Yb2 2.483(8) . ?
N3 Yb2 2.540(8) . ?
N4 Yb2 2.491(8) . ?
N5 Yb1 2.406(6) . ?
N6 Yb1 2.440(7) . ?
O1 Yb2 2.245(5) . ?
O2 Yb2 2.189(6) . ?
O3 Yb2 2.292(5) . ?
O3 Yb1 2.312(6) . ?
O4 Yb1 2.285(5) . ?
O4 Yb2 2.287(6) . ?
O5 Yb1 2.136(6) . ?
O6 Yb1 2.158(6) . ?
O7 Yb1 2.375(5) . ?
O7 H104 0.8500 . ?
Yb1 Yb2 3.7927(9) . ?
Yb1 H104 2.6980 . ?

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
H100 O1W H101 110.5 . . ?
O1 C1 C6 123.8(8) . . ?
O1 C1 C2 117.8(9) . . ?
C6 C1 C2 118.4(9) . . ?
C3 C2 C1 121.2(11) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.5(11) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.4(11) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.8(12) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.6(10) . . ?
C1 C6 C7 123.8(9) . . ?
C5 C6 C7 116.4(10) . . ?
N1 C7 C6 127.2(10) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
C9 C8 C13 120.1(11) . . ?
C9 C8 N1 126.0(11) . . ?
C13 C8 N1 113.9(10) . . ?
C8 C9 C10 121.3(14) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 118.6(15) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C12 C11 C10 119.7(14) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 123.4(15) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C12 C13 N2 127.1(12) . . ?
C12 C13 C8 116.8(13) . . ?
N2 C13 C8 116.2(9) . . ?
N2 C14 C15 127.0(12) . . ?
N2 C14 H14 116.5 . . ?
C15 C14 H14 116.5 . . ?
C91 C15 C16 120.9(15) . . ?
C91 C15 C14 123.3(10) . . ?
C16 C15 C14 115.5(15) . . ?
C17 C16 C15 119.4(19) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.5(17) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 120.9(18) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C91 120.1(16) . . ?
C18 C19 H19 120.0 . . ?
C91 C19 H19 120.0 . . ?
O3 C20 C25 121.1(9) . . ?
O3 C20 C21 120.4(8) . . ?
C25 C20 C21 118.5(9) . . ?
C22 C21 C20 120.1(11) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 121.8(13) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 119.3(13) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.6(12) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 119.5(10) . . ?
C20 C25 C26 121.9(9) . . ?
C24 C25 C26 118.6(10) . . ?
N3 C26 C25 125.9(8) . . ?
N3 C26 H26 117.0 . . ?
C25 C26 H26 117.0 . . ?
C28 C27 C32 120.5(11) . . ?
C28 C27 N3 124.1(12) . . ?
C32 C27 N3 115.4(9) . . ?
C27 C28 C29 120.0(14) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.1(13) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 122.9(14) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C32 116.9(14) . . ?
C30 C31 H31 121.5 . . ?
C32 C31 H31 121.5 . . ?
C27 C32 C31 120.5(11) . . ?
C27 C32 N4 116.5(9) . . ?
C31 C32 N4 123.0(13) . . ?
N4 C33 C34 126.6(9) . . ?
N4 C33 H33 116.7 . . ?
C34 C33 H33 116.7 . . ?
C35 C34 C39 118.7(11) . . ?
C35 C34 C33 118.7(10) . . ?
C39 C34 C33 122.5(9) . . ?
C36 C35 C34 122.5(11) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C36 C37 119.1(11) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C38 C37 C36 120.1(12) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 122.1(10) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
O4 C39 C38 120.5(8) . . ?
O4 C39 C34 121.7(9) . . ?
C38 C39 C34 117.4(9) . . ?
O5 C40 C41 121.7(8) . . ?
O5 C40 C45 121.7(7) . . ?
C41 C40 C45 116.5(8) . . ?
C42 C41 C40 122.6(10) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C41 C42 C43 119.9(10) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.1(10) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 122.8(10) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 H44 118.6 . . ?
C44 C45 C46 118.3(8) . . ?
C44 C45 C40 118.0(8) . . ?
C46 C45 C40 123.6(8) . . ?
N5 C46 C45 126.4(8) . . ?
N5 C46 H46 116.8 . . ?
C45 C46 H46 116.8 . . ?
C48 C47 C52 120.0(8) . . ?
C48 C47 N5 124.9(8) . . ?
C52 C47 N5 115.1(7) . . ?
C49 C48 C47 119.5(9) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 121.7(9) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C51 118.9(9) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C52 C51 C50 120.6(9) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C47 119.3(8) . . ?
C51 C52 N6 124.1(8) . . ?
C47 C52 N6 116.6(7) . . ?
N6 C53 C54 126.6(9) . . ?
N6 C53 H53 116.7 . . ?
C54 C53 H53 116.7 . . ?
C55 C54 C59 118.2(9) . . ?
C55 C54 C53 118.7(10) . . ?
C59 C54 C53 123.0(9) . . ?
C56 C55 C54 121.6(11) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C57 C56 C55 119.8(11) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C58 C57 C56 120.5(10) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 121.8(10) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
O6 C59 C58 119.6(9) . . ?
O6 C59 C54 122.3(8) . . ?
C58 C59 C54 118.1(9) . . ?
O7 C60 H60A 109.5 . . ?
O7 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O7 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O2 C91 C15 122.7(12) . . ?
O2 C91 C19 119.3(12) . . ?
C15 C91 C19 118.0(11) . . ?
C7 N1 C8 115.7(9) . . ?
C7 N1 Yb2 130.1(6) . . ?
C8 N1 Yb2 114.2(6) . . ?
C14 N2 C13 119.5(11) . . ?
C14 N2 Yb2 126.8(9) . . ?
C13 N2 Yb2 113.7(7) . . ?
C26 N3 C27 119.5(9) . . ?
C26 N3 Yb2 124.7(6) . . ?
C27 N3 Yb2 115.8(7) . . ?
C33 N4 C32 120.1(9) . . ?
C33 N4 Yb2 124.8(7) . . ?
C32 N4 Yb2 115.0(7) . . ?
C46 N5 C47 119.4(7) . . ?
C46 N5 Yb1 128.1(5) . . ?
C47 N5 Yb1 112.5(5) . . ?
C53 N6 C52 118.9(8) . . ?
C53 N6 Yb1 129.8(6) . . ?
C52 N6 Yb1 111.3(5) . . ?
C1 O1 Yb2 138.0(6) . . ?
C91 O2 Yb2 137.2(7) . . ?
C20 O3 Yb2 122.4(5) . . ?
C20 O3 Yb1 126.4(5) . . ?
Yb2 O3 Yb1 110.9(2) . . ?
C39 O4 Yb1 125.2(5) . . ?
C39 O4 Yb2 122.5(5) . . ?
Yb1 O4 Yb2 112.1(2) . . ?
C40 O5 Yb1 140.0(5) . . ?
C59 O6 Yb1 140.8(6) . . ?
C60 O7 Yb1 131.6(6) . . ?
C60 O7 H104 113.9 . . ?
Yb1 O7 H104 103.1 . . ?
O5 Yb1 O6 90.5(2) . . ?
O5 Yb1 O4 160.2(2) . . ?
O6 Yb1 O4 104.5(2) . . ?
O5 Yb1 O3 92.7(2) . . ?
O6 Yb1 O3 156.1(2) . . ?
O4 Yb1 O3 68.3(2) . . ?
O5 Yb1 O7 91.7(2) . . ?
O6 Yb1 O7 81.2(2) . . ?
O4 Yb1 O7 78.1(2) . . ?
O3 Yb1 O7 75.05(19) . . ?
O5 Yb1 N5 76.0(2) . . ?
O6 Yb1 N5 124.1(2) . . ?
O4 Yb1 N5 104.9(2) . . ?
O3 Yb1 N5 79.6(2) . . ?
O7 Yb1 N5 151.2(2) . . ?
O5 Yb1 N6 118.3(2) . . ?
O6 Yb1 N6 74.7(2) . . ?
O4 Yb1 N6 78.8(2) . . ?
O3 Yb1 N6 123.6(2) . . ?
O7 Yb1 N6 140.9(2) . . ?
N5 Yb1 N6 66.0(2) . . ?
O5 Yb1 Yb2 126.82(17) . . ?
O6 Yb1 Yb2 134.54(17) . . ?
O4 Yb1 Yb2 33.98(14) . . ?
O3 Yb1 Yb2 34.37(14) . . ?
O7 Yb1 Yb2 73.65(14) . . ?
N5 Yb1 Yb2 92.79(15) . . ?
N6 Yb1 Yb2 102.47(17) . . ?
O5 Yb1 H104 101.5 . . ?
O6 Yb1 H104 96.0 . . ?
O4 Yb1 H104 64.6 . . ?
O3 Yb1 H104 60.1 . . ?
O7 Yb1 H104 17.9 . . ?
N5 Yb1 H104 139.6 . . ?
N6 Yb1 H104 138.8 . . ?
Yb2 Yb1 H104 55.8 . . ?
O2 Yb2 O1 83.2(2) . . ?
O2 Yb2 O4 82.5(2) . . ?
O1 Yb2 O4 87.5(2) . . ?
O2 Yb2 O3 145.7(2) . . ?
O1 Yb2 O3 77.6(2) . . ?
O4 Yb2 O3 68.63(19) . . ?
O2 Yb2 N1 115.9(2) . . ?
O1 Yb2 N1 74.5(2) . . ?
O4 Yb2 N1 151.7(2) . . ?
O3 Yb2 N1 86.0(2) . . ?
O2 Yb2 N2 74.2(3) . . ?
O1 Yb2 N2 115.8(2) . . ?
O4 Yb2 N2 144.1(3) . . ?
O3 Yb2 N2 139.9(3) . . ?
N1 Yb2 N2 64.2(3) . . ?
O2 Yb2 N4 79.2(2) . . ?
O1 Yb2 N4 154.3(3) . . ?
O4 Yb2 N4 71.8(2) . . ?
O3 Yb2 N4 107.4(2) . . ?
N1 Yb2 N4 130.3(3) . . ?
N2 Yb2 N4 77.2(3) . . ?
O2 Yb2 N3 136.6(2) . . ?
O1 Yb2 N3 139.1(3) . . ?
O4 Yb2 N3 104.0(2) . . ?
O3 Yb2 N3 70.8(2) . . ?
N1 Yb2 N3 78.0(2) . . ?
N2 Yb2 N3 76.9(3) . . ?
N4 Yb2 N3 63.2(3) . . ?
O2 Yb2 Yb1 114.53(18) . . ?
O1 Yb2 Yb1 80.95(16) . . ?
O4 Yb2 Yb1 33.93(13) . . ?
O3 Yb2 Yb1 34.70(14) . . ?
N1 Yb2 Yb1 119.77(16) . . ?
N2 Yb2 Yb1 162.57(17) . . ?
N4 Yb2 Yb1 89.38(18) . . ?
N3 Yb2 Yb1 87.24(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H104 O1 0.85 1.93 2.782(9) 177.4 .

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.558
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.130