# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics
# This journal is © The Owner Societies 2012


data_global
_journal_name_full               'Energy Environ.Sci.'
_journal_coden_cambridge         1148
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Luca Beverina'
_publ_contact_author_email       luca.beverina@mater.unimib.it
loop_
_publ_author_name
L.Beverina
A.Sanguineti
A.Monguzzi
G.Vaccaro
F.Meinardi
E.Ronchi
M.Moret
U.Cosentino
G.Moro
R.Simonutti
M.Mauri
R.Tubino

data_bever1
_database_code_depnum_ccdc_archive 'CCDC 867107'
#TrackingRef '- bever1FINALE.cif'

_audit_creation_method           
'SHELXL-97 & Rigaku CrystalClear-SM Expert 2.0 r4'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C42 H32 N11 O6 Yb), 5(C7 H8)'
_chemical_formula_sum            'C119 H104 N22 O12 Yb2'
_chemical_formula_weight         2380.32

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
_symmetry_Int_Tables_number      2

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

_cell_length_a                   12.7550(4)
_cell_length_b                   13.8809(5)
_cell_length_c                   16.4661(6)
_cell_angle_alpha                104.3437(11)
_cell_angle_beta                 104.5929(10)
_cell_angle_gamma                99.8816(10)
_cell_volume                     2646.82(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    13900
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      130(2)
_diffrn_source_power             1.8
_diffrn_source_voltage           50.0
_diffrn_source_current           35.0
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device       'Crystal Goniometer'
_diffrn_measurement_device_type  'Rigaku RAXIS II'
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 'Curved image plate'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29486
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         27.00
_reflns_number_total             11252
_reflns_number_gt                10846
_reflns_threshold_expression     >2sigma(I)

_diffrn_measurement_details      
;
scan:
Number of images: 37
Slice: 20.0000 - 170.0000
Image width: 4.0000
Exp time: 120.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 30.0000
Phi: 90.0000
XTD: 127.4000
2theta: -0.0303
scan:
Number of images: 33
Slice: 53.0000 - 188.0000
Image width: 4.0000
Exp time: 120.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 54.0000
Phi: 270.0000
XTD: 127.4000
2theta: -0.0303

;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_structure_solution    SIR2008
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 Version 2.02'
_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^)+(0.0058P)^2^+1.8452P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11252
_refine_ls_number_parameters     685
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_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
Yb Yb 0.647823(8) 0.175221(8) 0.324386(7) 0.01890(4) Uani 1 1 d . . .
O1A O 0.82048(13) 0.17686(15) 0.30602(12) 0.0236(4) Uani 1 1 d . . .
O2A O 0.75191(14) 0.14493(15) 0.44971(12) 0.0258(4) Uani 1 1 d . . .
N1A N 1.01163(16) 0.19149(18) 0.34862(15) 0.0240(5) Uani 1 1 d . . .
N2A N 1.09326(17) 0.17693(19) 0.41785(15) 0.0281(5) Uani 1 1 d . . .
N3A N 0.85125(17) 0.13411(18) 0.48391(15) 0.0252(5) Uani 1 1 d . . .
C1A C 0.90834(19) 0.17432(19) 0.35934(17) 0.0214(5) Uani 1 1 d . . .
C2A C 0.92478(19) 0.1498(2) 0.44148(17) 0.0222(5) Uani 1 1 d . . .
C3A C 1.0423(2) 0.1522(2) 0.47174(18) 0.0276(6) Uani 1 1 d . . .
C4A C 1.1044(2) 0.1340(3) 0.5541(2) 0.0358(7) Uani 1 1 d . . .
H4A1 H 1.0952 0.0600 0.5442 0.054 Uiso 1 1 calc R . .
H4A2 H 1.0749 0.1622 0.6018 0.054 Uiso 1 1 calc R . .
H4A3 H 1.1841 0.1678 0.5703 0.054 Uiso 1 1 calc R . .
C5A C 1.0449(2) 0.2252(2) 0.28233(18) 0.0257(6) Uani 1 1 d . . .
C6A C 0.9871(2) 0.2857(2) 0.24164(19) 0.0288(6) Uani 1 1 d . . .
H6A H 0.9239 0.3029 0.2565 0.035 Uiso 1 1 calc R . .
C7A C 1.0234(2) 0.3205(3) 0.1790(2) 0.0356(7) Uani 1 1 d . . .
H7A H 0.9841 0.3612 0.1503 0.043 Uiso 1 1 calc R . .
C8A C 1.1163(2) 0.2968(3) 0.1577(2) 0.0382(7) Uani 1 1 d . . .
H8A H 1.1405 0.3213 0.1148 0.046 Uiso 1 1 calc R . .
C9A C 1.1733(2) 0.2375(3) 0.1990(2) 0.0385(8) Uani 1 1 d . . .
H9A H 1.2375 0.2220 0.1849 0.046 Uiso 1 1 calc R . .
C10A C 1.1378(2) 0.2004(2) 0.2609(2) 0.0332(7) Uani 1 1 d . . .
H10A H 1.1764 0.1585 0.2884 0.040 Uiso 1 1 calc R . .
O1B O 0.62370(13) 0.11870(14) 0.17661(11) 0.0219(4) Uani 1 1 d . . .
O2B O 0.48480(14) 0.21681(15) 0.26320(12) 0.0260(4) Uani 1 1 d . . .
N1B N 0.57634(17) 0.14111(18) 0.03773(15) 0.0253(5) Uani 1 1 d . . .
N2B N 0.49680(18) 0.1815(2) -0.01271(15) 0.0304(5) Uani 1 1 d . . .
N3B N 0.43845(17) 0.23290(18) 0.18944(15) 0.0264(5) Uani 1 1 d . . .
C1B C 0.56801(19) 0.1514(2) 0.12031(17) 0.0217(5) Uani 1 1 d . . .
C2B C 0.4798(2) 0.2044(2) 0.12446(17) 0.0235(6) Uani 1 1 d . . .
C3B C 0.4405(2) 0.2167(2) 0.03833(19) 0.0303(6) Uani 1 1 d . . .
C4B C 0.3470(3) 0.2639(3) 0.0081(2) 0.0438(8) Uani 1 1 d . . .
H4B1 H 0.3484 0.2770 -0.0475 0.066 Uiso 1 1 calc R . .
H4B2 H 0.3557 0.3287 0.0528 0.066 Uiso 1 1 calc R . .
H4B3 H 0.2754 0.2168 -0.0010 0.066 Uiso 1 1 calc R . .
C5B C 0.6516(2) 0.0979(2) -0.00118(18) 0.0260(6) Uani 1 1 d . . .
C6B C 0.7541(2) 0.0938(3) 0.0521(2) 0.0342(7) Uani 1 1 d . . .
H6B H 0.7738 0.1195 0.1145 0.041 Uiso 1 1 calc R . .
C7B C 0.8267(3) 0.0514(3) 0.0123(2) 0.0409(8) Uani 1 1 d . . .
H7B H 0.8970 0.0492 0.0478 0.049 Uiso 1 1 calc R . .
C8B C 0.7978(3) 0.0124(2) -0.0784(2) 0.0409(8) Uani 1 1 d . . .
H8B H 0.8471 -0.0180 -0.1049 0.049 Uiso 1 1 calc R . .
C9B C 0.6970(3) 0.0180(3) -0.1301(2) 0.0426(8) Uani 1 1 d . . .
H9B H 0.6778 -0.0076 -0.1924 0.051 Uiso 1 1 calc R . .
C10B C 0.6236(2) 0.0605(2) -0.0924(2) 0.0347(7) Uani 1 1 d . . .
H10B H 0.5544 0.0640 -0.1287 0.042 Uiso 1 1 calc R . .
O1C O 0.71120(14) 0.32628(14) 0.29781(12) 0.0245(4) Uani 1 1 d . . .
O2C O 0.63823(15) 0.29744(15) 0.44232(13) 0.0280(4) Uani 1 1 d . . .
N1C N 0.72066(18) 0.49763(17) 0.30840(15) 0.0253(5) Uani 1 1 d . . .
N2C N 0.70205(18) 0.58427(18) 0.36401(16) 0.0289(5) Uani 1 1 d . . .
N3C N 0.63501(17) 0.39336(17) 0.46278(15) 0.0248(5) Uani 1 1 d . . .
C1C C 0.69881(19) 0.4121(2) 0.33413(18) 0.0229(5) Uani 1 1 d . . .
C2C C 0.6620(2) 0.4454(2) 0.41060(18) 0.0245(6) Uani 1 1 d . . .
C3C C 0.6670(2) 0.5530(2) 0.42345(19) 0.0273(6) Uani 1 1 d . . .
C4C C 0.6374(2) 0.6232(2) 0.4931(2) 0.0341(7) Uani 1 1 d . . .
H4C1 H 0.6528 0.6928 0.4882 0.051 Uiso 1 1 calc R . .
H4C2 H 0.6820 0.6234 0.5511 0.051 Uiso 1 1 calc R . .
H4C3 H 0.5577 0.5997 0.4860 0.051 Uiso 1 1 calc R . .
C5C C 0.7575(2) 0.5083(2) 0.23570(18) 0.0251(6) Uani 1 1 d . . .
C6C C 0.7411(2) 0.4232(2) 0.1644(2) 0.0341(7) Uani 1 1 d . . .
H6C H 0.7069 0.3566 0.1641 0.041 Uiso 1 1 calc R . .
C7C C 0.7756(3) 0.4365(3) 0.0932(2) 0.0402(7) Uani 1 1 d . . .
H7C H 0.7648 0.3785 0.0442 0.048 Uiso 1 1 calc R . .
C8C C 0.8250(3) 0.5329(3) 0.0931(2) 0.0425(8) Uani 1 1 d . . .
H8C H 0.8484 0.5413 0.0444 0.051 Uiso 1 1 calc R . .
C9C C 0.8403(3) 0.6169(3) 0.1640(2) 0.0420(8) Uani 1 1 d . . .
H9C H 0.8738 0.6834 0.1637 0.050 Uiso 1 1 calc R . .
C10C C 0.8073(2) 0.6056(2) 0.2361(2) 0.0348(7) Uani 1 1 d . . .
H10C H 0.8188 0.6638 0.2852 0.042 Uiso 1 1 calc R . .
N4 N 0.62635(16) -0.01394(17) 0.28854(14) 0.0225(5) Uani 1 1 d . . .
N5 N 0.49574(16) 0.08425(17) 0.36731(14) 0.0217(5) Uani 1 1 d . . .
C11 C 0.6878(2) -0.0631(2) 0.24695(18) 0.0248(6) Uani 1 1 d . . .
H11 H 0.7329 -0.0271 0.2207 0.030 Uiso 1 1 calc R . .
C12 C 0.6888(2) -0.1649(2) 0.24019(19) 0.0282(6) Uani 1 1 d . . .
H12 H 0.7350 -0.1967 0.2108 0.034 Uiso 1 1 calc R . .
C13 C 0.6227(2) -0.2191(2) 0.27623(19) 0.0285(6) Uani 1 1 d . . .
H13 H 0.6233 -0.2884 0.2725 0.034 Uiso 1 1 calc R . .
C14 C 0.5539(2) -0.1711(2) 0.31870(18) 0.0252(6) Uani 1 1 d . . .
C15 C 0.4799(2) -0.2227(2) 0.35539(19) 0.0311(6) Uani 1 1 d . . .
H15 H 0.4786 -0.2917 0.3543 0.037 Uiso 1 1 calc R . .
C16 C 0.4110(2) -0.1743(2) 0.39193(19) 0.0305(6) Uani 1 1 d . . .
H16 H 0.3618 -0.2102 0.4154 0.037 Uiso 1 1 calc R . .
C17 C 0.4117(2) -0.0707(2) 0.39547(17) 0.0252(6) Uani 1 1 d . . .
C18 C 0.3387(2) -0.0184(2) 0.42842(18) 0.0294(6) Uani 1 1 d . . .
H18 H 0.2864 -0.0520 0.4509 0.035 Uiso 1 1 calc R . .
C19 C 0.3429(2) 0.0803(2) 0.42806(18) 0.0287(6) Uani 1 1 d . . .
H19 H 0.2916 0.1150 0.4478 0.034 Uiso 1 1 calc R . .
C20 C 0.4243(2) 0.1302(2) 0.39804(18) 0.0267(6) Uani 1 1 d . . .
H20 H 0.4283 0.1997 0.3998 0.032 Uiso 1 1 calc R . .
C21 C 0.48810(19) -0.0156(2) 0.36362(17) 0.0224(5) Uani 1 1 d . . .
C22 C 0.55920(19) -0.0673(2) 0.32335(17) 0.0217(5) Uani 1 1 d . . .
C23 C 0.43921(19) 0.49063(19) 0.2189(2) 0.0652(13) Uani 1 1 d GU . .
H23 H 0.5012 0.4623 0.2154 0.078 Uiso 1 1 calc R . .
C24 C 0.3862(2) 0.47767(19) 0.28097(18) 0.0711(14) Uani 1 1 d GU . .
H24 H 0.4120 0.4404 0.3199 0.085 Uiso 1 1 calc R . .
C25 C 0.2955(2) 0.5192(2) 0.28609(17) 0.0736(14) Uani 1 1 d GU . .
H25 H 0.2593 0.5103 0.3285 0.088 Uiso 1 1 calc R . .
C26 C 0.25778(19) 0.5737(2) 0.22912(19) 0.0661(12) Uani 1 1 d GU . .
H26 H 0.1958 0.6020 0.2326 0.079 Uiso 1 1 calc R . .
C27 C 0.3108(2) 0.58663(19) 0.16704(17) 0.0618(11) Uani 1 1 d GU . .
H27 H 0.2850 0.6239 0.1281 0.074 Uiso 1 1 calc R . .
C28 C 0.4015(2) 0.5451(2) 0.16192(16) 0.0663(12) Uani 1 1 d GU . .
C29 C 0.4611(4) 0.5608(5) 0.0971(3) 0.0875(17) Uani 1 1 d U . .
H29A H 0.5358 0.5489 0.1156 0.131 Uiso 1 1 calc R . .
H29B H 0.4680 0.6313 0.0945 0.131 Uiso 1 1 calc R . .
H29C H 0.4187 0.5125 0.0388 0.131 Uiso 1 1 calc R . .
C30 C 0.10432(15) 0.81719(17) 0.22617(13) 0.0448(8) Uani 1 1 d GU . .
H30 H 0.1622 0.7864 0.2474 0.054 Uiso 1 1 calc R . .
C31 C 0.06453(17) 0.87960(18) 0.28510(9) 0.0492(9) Uani 1 1 d GU . .
H31 H 0.0952 0.8914 0.3466 0.059 Uiso 1 1 calc R . .
C32 C -0.02010(17) 0.92471(16) 0.25400(12) 0.0414(8) Uani 1 1 d GU . .
H32 H -0.0473 0.9674 0.2943 0.050 Uiso 1 1 calc R . .
C33 C -0.06494(15) 0.90742(16) 0.16396(13) 0.0403(7) Uani 1 1 d GU . .
H33 H -0.1228 0.9382 0.1427 0.048 Uiso 1 1 calc R . .
C34 C -0.02516(15) 0.84501(16) 0.10503(10) 0.0353(7) Uani 1 1 d GU . .
H34 H -0.0558 0.8332 0.0435 0.042 Uiso 1 1 calc R . .
C35 C 0.05947(15) 0.79989(15) 0.13613(12) 0.0352(7) Uani 1 1 d GU . .
C36 C 0.1027(3) 0.7318(3) 0.0720(2) 0.0505(9) Uani 1 1 d U . .
H36A H 0.1839 0.7571 0.0876 0.076 Uiso 1 1 calc R . .
H36B H 0.0673 0.7328 0.0121 0.076 Uiso 1 1 calc R . .
H36C H 0.0847 0.6613 0.0747 0.076 Uiso 1 1 calc R . .
C37 C 0.0719(3) 0.4603(3) 0.4594(3) 0.0536(10) Uani 1 1 d U . .
H37 H 0.1217 0.4326 0.4316 0.064 Uiso 1 1 calc R . .
C38 C 0.0348(3) 0.5427(3) 0.4396(3) 0.0532(10) Uani 1 1 d U . .
H38 H 0.0581 0.5721 0.3987 0.068 Uiso 0.50 1 d P . .
C39 C -0.0378(3) 0.5812(3) 0.4818(3) 0.0544(10) Uani 1 1 d U . .
H39 H -0.0641 0.6377 0.4695 0.065 Uiso 1 1 calc R . .
C40 C 0.0737(7) 0.5906(8) 0.3783(6) 0.071(2) Uani 0.50 1 d PU . .
H40A H 0.0303 0.6400 0.3659 0.106 Uiso 0.50 1 calc PR . .
H40B H 0.0635 0.5374 0.3233 0.106 Uiso 0.50 1 calc PR . .
H40C H 0.1531 0.6263 0.4052 0.106 Uiso 0.50 1 calc PR . .

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
Yb 0.01852(6) 0.01983(7) 0.02317(7) 0.00989(5) 0.00993(4) 0.00699(4)
O1A 0.0190(8) 0.0312(10) 0.0251(9) 0.0130(8) 0.0092(7) 0.0077(7)
O2A 0.0226(9) 0.0318(11) 0.0277(10) 0.0141(9) 0.0091(7) 0.0094(7)
N1A 0.0177(10) 0.0291(12) 0.0275(12) 0.0098(10) 0.0074(8) 0.0089(8)
N2A 0.0225(10) 0.0330(13) 0.0288(12) 0.0085(11) 0.0053(9) 0.0119(9)
N3A 0.0248(11) 0.0251(12) 0.0272(12) 0.0099(10) 0.0071(9) 0.0091(9)
C1A 0.0191(11) 0.0186(12) 0.0274(13) 0.0066(11) 0.0089(10) 0.0050(9)
C2A 0.0221(12) 0.0204(13) 0.0244(13) 0.0083(11) 0.0056(10) 0.0065(9)
C3A 0.0259(13) 0.0275(15) 0.0279(14) 0.0064(12) 0.0050(11) 0.0104(11)
C4A 0.0328(15) 0.0420(18) 0.0331(16) 0.0145(15) 0.0051(12) 0.0136(13)
C5A 0.0201(12) 0.0279(14) 0.0289(14) 0.0070(12) 0.0111(10) 0.0028(10)
C6A 0.0240(13) 0.0322(16) 0.0338(15) 0.0120(13) 0.0128(11) 0.0074(11)
C7A 0.0328(15) 0.0397(18) 0.0349(16) 0.0127(15) 0.0126(12) 0.0054(12)
C8A 0.0364(16) 0.0444(19) 0.0342(16) 0.0087(15) 0.0200(13) 0.0023(13)
C9A 0.0277(14) 0.0457(19) 0.0439(18) 0.0064(16) 0.0229(13) 0.0065(13)
C10A 0.0263(13) 0.0353(17) 0.0391(17) 0.0070(14) 0.0149(12) 0.0097(11)
O1B 0.0224(8) 0.0236(9) 0.0238(9) 0.0105(8) 0.0094(7) 0.0082(7)
O2B 0.0236(9) 0.0348(11) 0.0286(10) 0.0166(9) 0.0120(7) 0.0141(8)
N1B 0.0242(10) 0.0306(13) 0.0245(11) 0.0120(10) 0.0080(9) 0.0092(9)
N2B 0.0300(12) 0.0374(14) 0.0266(12) 0.0147(11) 0.0054(9) 0.0133(10)
N3B 0.0228(10) 0.0292(13) 0.0308(12) 0.0127(11) 0.0096(9) 0.0084(9)
C1B 0.0186(11) 0.0211(13) 0.0243(13) 0.0060(11) 0.0073(9) 0.0024(9)
C2B 0.0207(12) 0.0271(14) 0.0259(13) 0.0118(12) 0.0075(10) 0.0080(10)
C3B 0.0274(13) 0.0354(16) 0.0272(14) 0.0108(13) 0.0046(11) 0.0095(11)
C4B 0.0402(17) 0.060(2) 0.0378(18) 0.0207(17) 0.0079(13) 0.0268(15)
C5B 0.0271(13) 0.0232(14) 0.0287(14) 0.0072(12) 0.0129(11) 0.0039(10)
C6B 0.0351(15) 0.0457(19) 0.0318(16) 0.0193(15) 0.0159(12) 0.0160(13)
C7B 0.0379(16) 0.052(2) 0.050(2) 0.0269(18) 0.0248(14) 0.0221(14)
C8B 0.0458(18) 0.0322(17) 0.053(2) 0.0100(16) 0.0317(15) 0.0115(13)
C9B 0.0461(18) 0.0395(19) 0.0331(17) -0.0029(15) 0.0198(14) -0.0032(14)
C10B 0.0324(14) 0.0356(17) 0.0283(15) 0.0032(14) 0.0098(12) -0.0023(12)
O1C 0.0309(9) 0.0188(9) 0.0301(10) 0.0102(8) 0.0164(8) 0.0084(7)
O2C 0.0307(9) 0.0246(10) 0.0339(11) 0.0135(9) 0.0139(8) 0.0073(8)
N1C 0.0305(11) 0.0200(11) 0.0312(12) 0.0102(10) 0.0151(9) 0.0092(9)
N2C 0.0329(12) 0.0210(12) 0.0371(14) 0.0090(11) 0.0157(10) 0.0105(9)
N3C 0.0258(11) 0.0242(12) 0.0246(11) 0.0051(10) 0.0102(9) 0.0069(9)
C1C 0.0204(12) 0.0217(13) 0.0275(14) 0.0085(12) 0.0084(10) 0.0047(9)
C2C 0.0224(12) 0.0239(14) 0.0279(14) 0.0075(12) 0.0090(10) 0.0068(10)
C3C 0.0258(13) 0.0241(14) 0.0327(15) 0.0070(13) 0.0110(11) 0.0074(10)
C4C 0.0436(16) 0.0241(15) 0.0403(17) 0.0078(14) 0.0219(13) 0.0128(12)
C5C 0.0250(12) 0.0242(14) 0.0329(15) 0.0143(12) 0.0127(11) 0.0096(10)
C6C 0.0440(16) 0.0270(15) 0.0379(17) 0.0158(14) 0.0183(13) 0.0087(12)
C7C 0.0537(19) 0.0383(18) 0.0381(18) 0.0156(16) 0.0236(14) 0.0155(14)
C8C 0.0497(18) 0.049(2) 0.049(2) 0.0301(18) 0.0307(15) 0.0194(15)
C9C 0.0484(18) 0.0343(18) 0.055(2) 0.0219(17) 0.0288(15) 0.0093(14)
C10C 0.0385(15) 0.0270(15) 0.0458(18) 0.0148(14) 0.0207(13) 0.0084(12)
N4 0.0229(10) 0.0224(11) 0.0250(11) 0.0089(10) 0.0092(8) 0.0080(8)
N5 0.0205(10) 0.0233(11) 0.0233(11) 0.0086(10) 0.0088(8) 0.0050(8)
C11 0.0258(12) 0.0254(14) 0.0260(14) 0.0095(12) 0.0102(10) 0.0074(10)
C12 0.0288(13) 0.0260(14) 0.0308(15) 0.0055(13) 0.0096(11) 0.0130(11)
C13 0.0324(14) 0.0193(13) 0.0317(15) 0.0081(12) 0.0040(11) 0.0091(11)
C14 0.0263(13) 0.0205(13) 0.0249(14) 0.0079(12) 0.0023(10) 0.0031(10)
C15 0.0347(14) 0.0230(14) 0.0345(16) 0.0141(13) 0.0067(12) 0.0018(11)
C16 0.0278(13) 0.0295(15) 0.0339(15) 0.0164(13) 0.0088(11) -0.0020(11)
C17 0.0219(12) 0.0313(15) 0.0223(13) 0.0129(12) 0.0055(10) 0.0013(10)
C18 0.0211(12) 0.0401(17) 0.0278(14) 0.0136(13) 0.0097(10) 0.0020(11)
C19 0.0242(13) 0.0372(17) 0.0296(15) 0.0123(13) 0.0138(11) 0.0085(11)
C20 0.0242(12) 0.0287(15) 0.0295(14) 0.0076(13) 0.0119(10) 0.0084(10)
C21 0.0190(11) 0.0259(14) 0.0219(13) 0.0097(12) 0.0055(9) 0.0027(10)
C22 0.0196(11) 0.0213(13) 0.0226(13) 0.0076(11) 0.0042(9) 0.0031(9)
C23 0.059(2) 0.041(2) 0.070(3) 0.012(2) -0.016(2) 0.0072(18)
C24 0.055(2) 0.042(2) 0.087(3) 0.021(2) -0.018(2) -0.0033(18)
C25 0.070(3) 0.054(3) 0.075(3) 0.018(2) 0.004(2) -0.012(2)
C26 0.062(2) 0.048(2) 0.074(3) 0.011(2) 0.005(2) 0.0105(19)
C27 0.061(2) 0.056(2) 0.060(3) 0.011(2) 0.0023(19) 0.0252(19)
C28 0.066(3) 0.057(3) 0.049(2) -0.006(2) -0.0017(19) 0.010(2)
C29 0.074(3) 0.105(4) 0.057(3) -0.003(3) 0.015(2) 0.005(3)
C30 0.0327(16) 0.060(2) 0.0426(18) 0.0178(17) 0.0076(13) 0.0162(14)
C31 0.0341(16) 0.067(3) 0.0355(17) 0.0074(18) 0.0061(13) 0.0043(15)
C32 0.0411(17) 0.0363(18) 0.0456(19) 0.0072(16) 0.0207(14) 0.0036(13)
C33 0.0386(16) 0.0438(19) 0.052(2) 0.0241(17) 0.0242(14) 0.0168(14)
C34 0.0331(15) 0.0430(18) 0.0365(16) 0.0191(15) 0.0153(12) 0.0096(13)
C35 0.0331(15) 0.0368(17) 0.0404(17) 0.0143(15) 0.0164(12) 0.0098(12)
C36 0.056(2) 0.056(2) 0.050(2) 0.0165(19) 0.0258(17) 0.0269(17)
C37 0.0355(17) 0.043(2) 0.061(2) -0.0075(19) 0.0009(16) 0.0107(14)
C38 0.0382(18) 0.048(2) 0.056(2) 0.0048(19) 0.0011(16) 0.0052(15)
C39 0.0378(17) 0.0322(18) 0.073(3) 0.0016(19) -0.0040(17) 0.0115(14)
C40 0.053(5) 0.081(6) 0.064(5) 0.013(4) 0.005(4) 0.012(4)

_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
Yb O2C 2.285(2) . ?
Yb O1B 2.2859(18) . ?
Yb O1A 2.2942(17) . ?
Yb O1C 2.3005(18) . ?
Yb O2B 2.3057(17) . ?
Yb O2A 2.3321(18) . ?
Yb N5 2.480(2) . ?
Yb N4 2.494(2) . ?
O1A C1A 1.249(3) . ?
O2A N3A 1.301(3) . ?
N1A C1A 1.362(3) . ?
N1A C5A 1.417(4) . ?
N1A N2A 1.419(3) . ?
N2A C3A 1.301(4) . ?
N3A C2A 1.323(4) . ?
C1A C2A 1.449(4) . ?
C2A C3A 1.447(3) . ?
C3A C4A 1.493(4) . ?
C5A C6A 1.392(4) . ?
C5A C10A 1.392(4) . ?
C6A C7A 1.386(4) . ?
C7A C8A 1.386(4) . ?
C8A C9A 1.380(5) . ?
C9A C10A 1.387(4) . ?
O1B C1B 1.248(3) . ?
O2B N3B 1.301(3) . ?
N1B C1B 1.365(3) . ?
N1B C5B 1.417(4) . ?
N1B N2B 1.426(3) . ?
N2B C3B 1.297(4) . ?
N3B C2B 1.314(4) . ?
C1B C2B 1.452(4) . ?
C2B C3B 1.444(4) . ?
C3B C4B 1.493(4) . ?
C5B C10B 1.390(4) . ?
C5B C6B 1.398(4) . ?
C6B C7B 1.392(4) . ?
C7B C8B 1.383(5) . ?
C8B C9B 1.377(5) . ?
C9B C10B 1.382(5) . ?
O1C C1C 1.250(3) . ?
O2C N3C 1.301(3) . ?
N1C C1C 1.364(4) . ?
N1C N2C 1.415(3) . ?
N1C C5C 1.422(4) . ?
N2C C3C 1.308(4) . ?
N3C C2C 1.322(4) . ?
C1C C2C 1.450(4) . ?
C2C C3C 1.444(4) . ?
C3C C4C 1.483(4) . ?
C5C C6C 1.387(4) . ?
C5C C10C 1.387(4) . ?
C6C C7C 1.392(4) . ?
C7C C8C 1.379(5) . ?
C8C C9C 1.376(5) . ?
C9C C10C 1.391(5) . ?
N4 C11 1.331(3) . ?
N4 C22 1.360(3) . ?
N5 C20 1.329(3) . ?
N5 C21 1.357(3) . ?
C11 C12 1.393(4) . ?
C12 C13 1.373(4) . ?
C13 C14 1.407(4) . ?
C14 C22 1.414(4) . ?
C14 C15 1.428(4) . ?
C15 C16 1.361(4) . ?
C16 C17 1.424(4) . ?
C17 C18 1.407(4) . ?
C17 C21 1.417(4) . ?
C18 C19 1.364(4) . ?
C19 C20 1.408(4) . ?
C21 C22 1.438(4) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.494(6) . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.513(4) . ?
C37 C39 1.365(6) 2_566 ?
C37 C38 1.389(5) . ?
C38 C39 1.391(6) . ?
C38 C40 1.476(10) . ?
C39 C37 1.365(6) 2_566 ?

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
O2C Yb O1B 148.83(7) . . ?
O2C Yb O1A 117.60(6) . . ?
O1B Yb O1A 72.01(6) . . ?
O2C Yb O1C 76.99(7) . . ?
O1B Yb O1C 78.69(6) . . ?
O1A Yb O1C 72.03(6) . . ?
O2C Yb O2B 78.76(7) . . ?
O1B Yb O2B 76.97(6) . . ?
O1A Yb O2B 139.49(7) . . ?
O1C Yb O2B 76.92(6) . . ?
O2C Yb O2A 73.82(7) . . ?
O1B Yb O2A 135.80(6) . . ?
O1A Yb O2A 75.31(6) . . ?
O1C Yb O2A 118.04(6) . . ?
O2B Yb O2A 143.92(7) . . ?
O2C Yb N5 76.87(7) . . ?
O1B Yb N5 113.04(6) . . ?
O1A Yb N5 145.14(7) . . ?
O1C Yb N5 142.30(7) . . ?
O2B Yb N5 71.69(7) . . ?
O2A Yb N5 79.51(6) . . ?
O2C Yb N4 133.39(7) . . ?
O1B Yb N4 74.81(7) . . ?
O1A Yb N4 83.76(7) . . ?
O1C Yb N4 148.52(7) . . ?
O2B Yb N4 112.61(7) . . ?
O2A Yb N4 72.79(7) . . ?
N5 Yb N4 65.84(7) . . ?
C1A O1A Yb 128.93(17) . . ?
N3A O2A Yb 139.91(16) . . ?
C1A N1A C5A 128.7(2) . . ?
C1A N1A N2A 111.8(2) . . ?
C5A N1A N2A 119.5(2) . . ?
C3A N2A N1A 107.0(2) . . ?
O2A N3A C2A 116.7(2) . . ?
O1A C1A N1A 125.2(2) . . ?
O1A C1A C2A 129.8(2) . . ?
N1A C1A C2A 105.0(2) . . ?
N3A C2A C3A 126.1(2) . . ?
N3A C2A C1A 128.4(2) . . ?
C3A C2A C1A 105.4(2) . . ?
N2A C3A C2A 110.9(2) . . ?
N2A C3A C4A 121.3(2) . . ?
C2A C3A C4A 127.8(3) . . ?
C6A C5A C10A 120.7(3) . . ?
C6A C5A N1A 119.9(2) . . ?
C10A C5A N1A 119.3(3) . . ?
C7A C6A C5A 118.9(3) . . ?
C6A C7A C8A 120.9(3) . . ?
C9A C8A C7A 119.7(3) . . ?
C8A C9A C10A 120.6(3) . . ?
C9A C10A C5A 119.3(3) . . ?
C1B O1B Yb 124.92(17) . . ?
N3B O2B Yb 136.15(16) . . ?
C1B N1B C5B 128.9(2) . . ?
C1B N1B N2B 112.4(2) . . ?
C5B N1B N2B 118.7(2) . . ?
C3B N2B N1B 105.9(2) . . ?
O2B N3B C2B 117.2(2) . . ?
O1B C1B N1B 125.8(2) . . ?
O1B C1B C2B 129.7(2) . . ?
N1B C1B C2B 104.5(2) . . ?
N3B C2B C3B 125.3(2) . . ?
N3B C2B C1B 129.4(2) . . ?
C3B C2B C1B 105.3(2) . . ?
N2B C3B C2B 111.9(2) . . ?
N2B C3B C4B 122.0(3) . . ?
C2B C3B C4B 126.1(3) . . ?
C10B C5B C6B 120.1(3) . . ?
C10B C5B N1B 119.9(2) . . ?
C6B C5B N1B 120.0(3) . . ?
C7B C6B C5B 118.9(3) . . ?
C8B C7B C6B 120.9(3) . . ?
C9B C8B C7B 119.6(3) . . ?
C8B C9B C10B 120.8(3) . . ?
C9B C10B C5B 119.7(3) . . ?
C1C O1C Yb 125.76(17) . . ?
N3C O2C Yb 137.93(17) . . ?
C1C N1C N2C 112.3(2) . . ?
C1C N1C C5C 128.7(2) . . ?
N2C N1C C5C 119.0(2) . . ?
C3C N2C N1C 106.4(2) . . ?
O2C N3C C2C 116.6(2) . . ?
O1C C1C N1C 125.2(3) . . ?
O1C C1C C2C 130.1(3) . . ?
N1C C1C C2C 104.8(2) . . ?
N3C C2C C3C 125.1(3) . . ?
N3C C2C C1C 129.4(3) . . ?
C3C C2C C1C 105.4(2) . . ?
N2C C3C C2C 111.2(3) . . ?
N2C C3C C4C 121.9(3) . . ?
C2C C3C C4C 126.9(3) . . ?
C6C C5C C10C 120.5(3) . . ?
C6C C5C N1C 120.5(2) . . ?
C10C C5C N1C 119.0(3) . . ?
C5C C6C C7C 119.1(3) . . ?
C8C C7C C6C 120.7(3) . . ?
C9C C8C C7C 119.7(3) . . ?
C8C C9C C10C 120.7(3) . . ?
C5C C10C C9C 119.3(3) . . ?
C11 N4 C22 118.0(2) . . ?
C11 N4 Yb 123.38(18) . . ?
C22 N4 Yb 118.06(17) . . ?
C20 N5 C21 118.1(2) . . ?
C20 N5 Yb 122.92(18) . . ?
C21 N5 Yb 118.86(16) . . ?
N4 C11 C12 123.0(3) . . ?
C13 C12 C11 119.6(3) . . ?
C12 C13 C14 119.5(3) . . ?
C13 C14 C22 117.1(3) . . ?
C13 C14 C15 123.1(3) . . ?
C22 C14 C15 119.8(3) . . ?
C16 C15 C14 120.8(3) . . ?
C15 C16 C17 120.9(3) . . ?
C18 C17 C21 116.9(3) . . ?
C18 C17 C16 123.4(3) . . ?
C21 C17 C16 119.7(3) . . ?
C19 C18 C17 120.1(3) . . ?
C18 C19 C20 119.1(3) . . ?
N5 C20 C19 122.8(3) . . ?
N5 C21 C17 122.9(2) . . ?
N5 C21 C22 117.8(2) . . ?
C17 C21 C22 119.3(2) . . ?
N4 C22 C14 122.9(2) . . ?
N4 C22 C21 117.7(2) . . ?
C14 C22 C21 119.3(2) . . ?
C24 C23 C28 120.0 . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 C29 120.6(3) . . ?
C23 C28 C29 119.4(3) . . ?
C31 C30 C35 120.0 . . ?
C30 C31 C32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 C36 120.02(19) . . ?
C30 C35 C36 119.98(19) . . ?
C39 C37 C38 120.8(4) 2_566 . ?
C37 C38 C39 117.8(4) . . ?
C37 C38 C40 121.4(5) . . ?
C39 C38 C40 120.7(5) . . ?
C37 C39 C38 121.4(4) 2_566 . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.084

# Attachment '- bever2FINALE.cif'

data_bever2
_database_code_depnum_ccdc_archive 'CCDC 867108'
#TrackingRef '- bever2FINALE.cif'

_audit_creation_method           
'SHELXL-97 & Rigaku CrystalClear-SM Expert 2.0 r4'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 N11 O6 Yb'
_chemical_formula_sum            'C42 H32 N11 O6 Yb'
_chemical_formula_weight         959.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   10.1020(3)
_cell_length_b                   12.5751(4)
_cell_length_c                   16.8441(6)
_cell_angle_alpha                71.390(3)
_cell_angle_beta                 75.122(4)
_cell_angle_gamma                79.674(5)
_cell_volume                     1948.81(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    13012
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.5
_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             958
_exptl_absorpt_coefficient_mu    2.464
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_source_power             1.8
_diffrn_source_voltage           50.0
_diffrn_source_current           35.0
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device       'Crystal Goniometer'
_diffrn_measurement_device_type  'Rigaku RAXIS II'
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 'Curved image plate'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36460
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         27.61
_reflns_number_total             8919
_reflns_number_gt                8682
_reflns_threshold_expression     >2sigma(I)

_diffrn_measurement_details      
;
scan:
Number of images: 57
Slice: 21.0000 - 192.0000
Image width: 3.0000
Exp time: 240.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 127.4000
2theta: -0.0199
scan:
Number of images: 46
Slice: 20.0000 - 160.0000
Image width: 3.0000
Exp time: 240.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 90.0000
XTD: 127.4000
2theta: -0.0199
scan:
Number of images: 41
Slice: 20.0000 - 145.0000
Image width: 3.0000
Exp time: 240.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 270.0000
XTD: 127.4000
2theta: -0.0199

;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_structure_solution    SIR2008
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 Version 2.02'
_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^)+(0.0000P)^2^+1.9123P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8919
_refine_ls_number_parameters     544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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
Yb Yb 0.084968(11) 0.171086(8) 0.173878(7) 0.01760(4) Uani 1 1 d . . .
N4 N 0.3360(2) 0.19296(17) 0.12574(14) 0.0202(5) Uani 1 1 d . . .
N5 N 0.1911(2) 0.12594(17) 0.03884(14) 0.0206(5) Uani 1 1 d . . .
C11 C 0.4067(3) 0.2316(2) 0.16584(19) 0.0236(6) Uani 1 1 d . . .
H11 H 0.3597 0.2487 0.2176 0.028 Uiso 1 1 calc R . .
C12 C 0.5459(3) 0.2481(2) 0.1359(2) 0.0287(6) Uani 1 1 d . . .
H12 H 0.5913 0.2764 0.1666 0.034 Uiso 1 1 calc R . .
C13 C 0.6167(3) 0.2229(2) 0.0616(2) 0.0288(6) Uani 1 1 d . . .
H13 H 0.7117 0.2327 0.0405 0.035 Uiso 1 1 calc R . .
C14 C 0.5458(3) 0.1822(2) 0.01739(19) 0.0243(6) Uani 1 1 d . . .
C15 C 0.6105(3) 0.1575(2) -0.0622(2) 0.0296(7) Uani 1 1 d . . .
H15 H 0.7061 0.1641 -0.0844 0.036 Uiso 1 1 calc R . .
C16 C 0.5381(3) 0.1252(2) -0.10596(19) 0.0301(7) Uani 1 1 d . . .
H16 H 0.5832 0.1097 -0.1586 0.036 Uiso 1 1 calc R . .
C17 C 0.3947(3) 0.1140(2) -0.07428(18) 0.0233(6) Uani 1 1 d . . .
C18 C 0.3140(3) 0.0826(2) -0.11823(18) 0.0279(6) Uani 1 1 d . . .
H18 H 0.3550 0.0674 -0.1715 0.034 Uiso 1 1 calc R . .
C19 C 0.1762(3) 0.0739(2) -0.08426(19) 0.0277(6) Uani 1 1 d . . .
H19 H 0.1207 0.0529 -0.1134 0.033 Uiso 1 1 calc R . .
C20 C 0.1195(3) 0.0969(2) -0.00560(18) 0.0252(6) Uani 1 1 d . . .
H20 H 0.0239 0.0913 0.0174 0.030 Uiso 1 1 calc R . .
C21 C 0.3279(3) 0.1344(2) 0.00509(17) 0.0202(5) Uani 1 1 d . . .
C22 C 0.4058(3) 0.1692(2) 0.05145(17) 0.0197(5) Uani 1 1 d . . .
O1A O 0.1401(2) 0.17360(14) 0.29554(12) 0.0212(4) Uani 1 1 d . . .
O2A O 0.1966(2) -0.00762(15) 0.22263(12) 0.0243(4) Uani 1 1 d . . .
N1A N 0.1539(3) 0.09101(18) 0.43826(15) 0.0228(5) Uani 1 1 d . . .
N2A N 0.1702(3) -0.01942(19) 0.49541(15) 0.0268(5) Uani 1 1 d . . .
N3A N 0.2039(2) -0.07530(18) 0.29841(16) 0.0234(5) Uani 1 1 d . . .
C1A C 0.1529(3) 0.0893(2) 0.35869(17) 0.0195(5) Uani 1 1 d . . .
C2A C 0.1750(3) -0.0291(2) 0.36183(18) 0.0222(6) Uani 1 1 d . . .
C3A C 0.1831(3) -0.0887(2) 0.44985(19) 0.0261(6) Uani 1 1 d . . .
C4A C 0.2074(4) -0.2131(2) 0.4867(2) 0.0341(7) Uani 1 1 d . . .
H4A1 H 0.3064 -0.2372 0.4741 0.051 Uiso 1 1 calc R . .
H4A2 H 0.1594 -0.2507 0.4613 0.051 Uiso 1 1 calc R . .
H4A3 H 0.1725 -0.2333 0.5489 0.051 Uiso 1 1 calc R . .
C5A C 0.1484(3) 0.1857(2) 0.46897(18) 0.0236(6) Uani 1 1 d . . .
C6A C 0.1302(3) 0.2956(2) 0.41602(19) 0.0280(6) Uani 1 1 d . . .
H6A H 0.1213 0.3092 0.3587 0.034 Uiso 1 1 calc R . .
C7A C 0.1253(3) 0.3854(3) 0.4491(2) 0.0322(7) Uani 1 1 d . . .
H7A H 0.1130 0.4607 0.4137 0.039 Uiso 1 1 calc R . .
C8A C 0.1380(4) 0.3665(3) 0.5321(2) 0.0374(8) Uani 1 1 d . . .
H8A H 0.1342 0.4283 0.5538 0.045 Uiso 1 1 calc R . .
C9A C 0.1564(4) 0.2569(3) 0.5836(2) 0.0380(8) Uani 1 1 d . . .
H9A H 0.1661 0.2436 0.6407 0.046 Uiso 1 1 calc R . .
C10A C 0.1609(3) 0.1662(3) 0.55242(19) 0.0312(7) Uani 1 1 d . . .
H10A H 0.1726 0.0911 0.5883 0.037 Uiso 1 1 calc R . .
O1B O 0.1094(2) 0.35800(14) 0.14006(12) 0.0212(4) Uani 1 1 d . . .
O2B O -0.0622(2) 0.25455(15) 0.08141(12) 0.0234(4) Uani 1 1 d . . .
N1B N -0.0038(3) 0.53847(17) 0.13439(15) 0.0227(5) Uani 1 1 d . . .
N2B N -0.1282(3) 0.60122(18) 0.11456(16) 0.0264(5) Uani 1 1 d . . .
N3B N -0.1416(3) 0.34937(18) 0.06970(15) 0.0233(5) Uani 1 1 d . . .
C1B C 0.0118(3) 0.4334(2) 0.12442(17) 0.0209(6) Uani 1 1 d . . .
C2B C -0.1073(3) 0.4298(2) 0.09304(17) 0.0215(5) Uani 1 1 d . . .
C3B C -0.1884(3) 0.5373(2) 0.09006(18) 0.0251(6) Uani 1 1 d . . .
C4B C -0.3261(3) 0.5714(2) 0.0678(2) 0.0328(7) Uani 1 1 d . . .
H4B1 H -0.3709 0.6367 0.0880 0.049 Uiso 1 1 calc R . .
H4B2 H -0.3828 0.5086 0.0953 0.049 Uiso 1 1 calc R . .
H4B3 H -0.3153 0.5915 0.0055 0.049 Uiso 1 1 calc R . .
C5B C 0.0774(3) 0.5845(2) 0.17069(18) 0.0254(6) Uani 1 1 d . . .
C6B C 0.2041(4) 0.5307(2) 0.1860(2) 0.0339(7) Uani 1 1 d . . .
H6B H 0.2410 0.4640 0.1696 0.041 Uiso 1 1 calc R . .
C7B C 0.2776(4) 0.5752(3) 0.2258(2) 0.0385(8) Uani 1 1 d . . .
H7B H 0.3643 0.5382 0.2370 0.046 Uiso 1 1 calc R . .
C8B C 0.2243(4) 0.6732(3) 0.2489(2) 0.0361(8) Uani 1 1 d . . .
H8B H 0.2735 0.7026 0.2769 0.043 Uiso 1 1 calc R . .
C9B C 0.1000(4) 0.7278(3) 0.2312(2) 0.0369(8) Uani 1 1 d . . .
H9B H 0.0648 0.7960 0.2458 0.044 Uiso 1 1 calc R . .
C10B C 0.0255(4) 0.6845(2) 0.1925(2) 0.0313(7) Uani 1 1 d . . .
H10B H -0.0606 0.7226 0.1808 0.038 Uiso 1 1 calc R . .
O1C O -0.1133(2) 0.24168(15) 0.25713(12) 0.0230(4) Uani 1 1 d . . .
O2C O -0.0638(2) 0.03856(15) 0.20733(13) 0.0245(4) Uani 1 1 d . . .
N1C N -0.3425(3) 0.24682(19) 0.33133(15) 0.0240(5) Uani 1 1 d . . .
N2C N -0.4488(3) 0.1742(2) 0.36347(17) 0.0307(6) Uani 1 1 d . . .
N3C N -0.1888(3) 0.01875(19) 0.24953(15) 0.0238(5) Uani 1 1 d . . .
C1C C -0.2245(3) 0.2000(2) 0.28869(17) 0.0209(5) Uani 1 1 d . . .
C2C C -0.2604(3) 0.0927(2) 0.28894(18) 0.0230(6) Uani 1 1 d . . .
C3C C -0.3988(3) 0.0849(2) 0.3379(2) 0.0301(6) Uani 1 1 d . . .
C4C C -0.4823(4) -0.0115(3) 0.3608(3) 0.0457(9) Uani 1 1 d . . .
H4C1 H -0.5636 -0.0028 0.4057 0.069 Uiso 1 1 calc R . .
H4C2 H -0.4265 -0.0825 0.3817 0.069 Uiso 1 1 calc R . .
H4C3 H -0.5117 -0.0125 0.3099 0.069 Uiso 1 1 calc R . .
C5C C -0.3734(3) 0.3559(2) 0.34517(18) 0.0260(6) Uani 1 1 d . . .
C6C C -0.2745(4) 0.4318(2) 0.3135(2) 0.0331(7) Uani 1 1 d . . .
H6C H -0.1849 0.4111 0.2840 0.040 Uiso 1 1 calc R . .
C7C C -0.3090(4) 0.5384(3) 0.3258(2) 0.0389(8) Uani 1 1 d . . .
H7C H -0.2427 0.5913 0.3037 0.047 Uiso 1 1 calc R . .
C8C C -0.4384(4) 0.5683(3) 0.3698(2) 0.0408(8) Uani 1 1 d . . .
H8C H -0.4611 0.6415 0.3776 0.049 Uiso 1 1 calc R . .
C9C C -0.5347(4) 0.4916(3) 0.4025(2) 0.0426(9) Uani 1 1 d . . .
H9C H -0.6231 0.5117 0.4340 0.051 Uiso 1 1 calc R . .
C10C C -0.5033(3) 0.3847(3) 0.3898(2) 0.0355(7) Uani 1 1 d . . .
H10C H -0.5702 0.3324 0.4114 0.043 Uiso 1 1 calc R . .

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
Yb 0.01862(8) 0.01739(6) 0.01804(6) -0.00686(4) -0.00237(5) -0.00406(4)
N4 0.0199(13) 0.0181(10) 0.0217(11) -0.0043(8) -0.0040(10) -0.0030(8)
N5 0.0222(13) 0.0194(10) 0.0211(11) -0.0072(8) -0.0033(10) -0.0041(8)
C11 0.0210(15) 0.0244(13) 0.0273(14) -0.0064(11) -0.0087(12) -0.0038(10)
C12 0.0247(17) 0.0272(13) 0.0368(17) -0.0047(12) -0.0147(14) -0.0057(11)
C13 0.0193(16) 0.0249(13) 0.0386(17) -0.0011(12) -0.0088(13) -0.0045(11)
C14 0.0214(16) 0.0180(12) 0.0282(15) -0.0013(10) -0.0042(12) 0.0001(10)
C15 0.0178(16) 0.0275(14) 0.0327(16) -0.0029(12) 0.0028(13) 0.0023(11)
C16 0.0321(18) 0.0242(13) 0.0254(15) -0.0050(11) 0.0037(13) 0.0002(12)
C17 0.0256(16) 0.0176(11) 0.0229(14) -0.0053(10) -0.0005(12) -0.0002(10)
C18 0.0387(19) 0.0238(13) 0.0205(14) -0.0097(10) -0.0011(13) -0.0028(12)
C19 0.0369(19) 0.0236(13) 0.0261(15) -0.0103(11) -0.0067(13) -0.0066(12)
C20 0.0270(17) 0.0268(13) 0.0259(14) -0.0115(11) -0.0054(12) -0.0059(11)
C21 0.0215(15) 0.0151(11) 0.0216(13) -0.0049(9) -0.0017(11) -0.0008(9)
C22 0.0186(15) 0.0149(11) 0.0237(13) -0.0026(9) -0.0054(11) -0.0007(9)
O1A 0.0245(11) 0.0198(8) 0.0191(9) -0.0050(7) -0.0066(8) -0.0004(7)
O2A 0.0272(12) 0.0202(9) 0.0258(10) -0.0077(7) -0.0054(9) -0.0016(7)
N1A 0.0255(14) 0.0215(10) 0.0201(11) -0.0042(9) -0.0037(10) -0.0038(9)
N2A 0.0267(14) 0.0257(11) 0.0236(12) 0.0003(9) -0.0070(11) -0.0035(10)
N3A 0.0194(13) 0.0201(10) 0.0294(13) -0.0057(9) -0.0045(10) -0.0027(9)
C1A 0.0144(14) 0.0223(12) 0.0218(13) -0.0075(10) -0.0022(11) -0.0028(10)
C2A 0.0205(15) 0.0193(12) 0.0258(14) -0.0043(10) -0.0056(12) -0.0028(10)
C3A 0.0216(16) 0.0255(13) 0.0287(15) -0.0023(11) -0.0059(12) -0.0056(11)
C4A 0.037(2) 0.0248(14) 0.0373(18) 0.0004(12) -0.0143(15) -0.0023(12)
C5A 0.0167(15) 0.0308(13) 0.0239(14) -0.0114(11) -0.0017(11) -0.0012(11)
C6A 0.0304(18) 0.0296(14) 0.0258(15) -0.0124(11) -0.0025(13) -0.0049(12)
C7A 0.0347(19) 0.0310(15) 0.0334(16) -0.0159(12) -0.0031(14) -0.0033(12)
C8A 0.035(2) 0.0455(18) 0.0397(19) -0.0290(15) -0.0029(15) -0.0005(14)
C9A 0.037(2) 0.0534(19) 0.0295(17) -0.0231(15) -0.0070(15) 0.0015(15)
C10A 0.0304(18) 0.0392(16) 0.0228(14) -0.0097(12) -0.0050(13) -0.0003(13)
O1B 0.0205(11) 0.0188(8) 0.0250(10) -0.0067(7) -0.0056(8) -0.0025(7)
O2B 0.0253(11) 0.0228(9) 0.0249(10) -0.0103(7) -0.0069(9) -0.0007(7)
N1B 0.0226(13) 0.0184(10) 0.0263(12) -0.0060(9) -0.0046(10) -0.0019(9)
N2B 0.0258(14) 0.0207(11) 0.0285(13) -0.0028(9) -0.0054(11) -0.0004(9)
N3B 0.0212(13) 0.0257(11) 0.0216(11) -0.0056(9) -0.0029(10) -0.0038(9)
C1B 0.0245(16) 0.0183(11) 0.0178(12) -0.0039(9) -0.0003(11) -0.0053(10)
C2B 0.0224(15) 0.0213(12) 0.0183(13) -0.0034(10) -0.0026(11) -0.0029(10)
C3B 0.0265(16) 0.0203(12) 0.0226(14) 0.0004(10) -0.0038(12) -0.0017(11)
C4B 0.0278(18) 0.0250(14) 0.0406(18) -0.0008(12) -0.0104(14) -0.0012(12)
C5B 0.0331(18) 0.0205(12) 0.0223(14) -0.0051(10) -0.0022(12) -0.0098(11)
C6B 0.042(2) 0.0236(14) 0.0423(18) -0.0127(12) -0.0149(16) -0.0031(12)
C7B 0.045(2) 0.0320(15) 0.047(2) -0.0109(14) -0.0214(17) -0.0092(14)
C8B 0.050(2) 0.0352(16) 0.0286(16) -0.0101(13) -0.0040(15) -0.0225(15)
C9B 0.042(2) 0.0297(15) 0.0428(19) -0.0196(13) 0.0036(16) -0.0148(14)
C10B 0.0307(18) 0.0249(13) 0.0372(17) -0.0123(12) 0.0018(14) -0.0073(12)
O1C 0.0220(11) 0.0252(9) 0.0219(10) -0.0091(7) 0.0008(8) -0.0065(8)
O2C 0.0225(11) 0.0244(9) 0.0276(10) -0.0099(8) 0.0000(9) -0.0082(8)
N1C 0.0206(13) 0.0269(11) 0.0241(12) -0.0077(9) -0.0024(10) -0.0042(9)
N2C 0.0191(14) 0.0350(13) 0.0362(15) -0.0102(11) -0.0006(11) -0.0057(10)
N3C 0.0196(13) 0.0269(11) 0.0249(12) -0.0059(9) -0.0043(10) -0.0059(9)
C1C 0.0219(16) 0.0249(12) 0.0155(12) -0.0046(10) -0.0055(11) -0.0018(10)
C2C 0.0210(15) 0.0247(12) 0.0234(14) -0.0055(10) -0.0055(12) -0.0041(10)
C3C 0.0217(16) 0.0320(15) 0.0355(17) -0.0092(12) -0.0041(13) -0.0044(12)
C4C 0.0239(19) 0.0419(18) 0.069(3) -0.0176(17) 0.0043(17) -0.0142(14)
C5C 0.0300(17) 0.0289(13) 0.0199(13) -0.0094(11) -0.0074(12) 0.0024(11)
C6C 0.0352(19) 0.0321(15) 0.0280(16) -0.0127(12) 0.0058(14) -0.0046(13)
C7C 0.047(2) 0.0336(16) 0.0354(18) -0.0157(14) 0.0019(16) -0.0065(14)
C8C 0.048(2) 0.0374(17) 0.043(2) -0.0242(15) -0.0098(17) 0.0044(15)
C9C 0.0269(19) 0.054(2) 0.054(2) -0.0348(18) -0.0048(17) 0.0079(15)
C10C 0.0241(18) 0.0425(17) 0.0440(19) -0.0222(15) -0.0054(15) 0.0016(13)

_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
Yb O1A 2.2682(18) . ?
Yb O1B 2.2785(17) . ?
Yb O2C 2.2841(19) . ?
Yb O2B 2.308(2) . ?
Yb O2A 2.3205(18) . ?
Yb O1C 2.3413(19) . ?
Yb N5 2.449(2) . ?
Yb N4 2.493(2) . ?
N4 C11 1.336(4) . ?
N4 C22 1.364(3) . ?
N5 C20 1.328(4) . ?
N5 C21 1.362(4) . ?
C11 C12 1.395(4) . ?
C12 C13 1.375(5) . ?
C13 C14 1.406(4) . ?
C14 C22 1.401(4) . ?
C14 C15 1.436(4) . ?
C15 C16 1.349(5) . ?
C16 C17 1.425(4) . ?
C17 C18 1.406(4) . ?
C17 C21 1.415(4) . ?
C18 C19 1.372(4) . ?
C19 C20 1.401(4) . ?
C21 C22 1.441(4) . ?
O1A C1A 1.255(3) . ?
O2A N3A 1.301(3) . ?
N1A C1A 1.350(3) . ?
N1A N2A 1.424(3) . ?
N1A C5A 1.429(3) . ?
N2A C3A 1.304(4) . ?
N3A C2A 1.319(4) . ?
C1A C2A 1.451(3) . ?
C2A C3A 1.448(4) . ?
C3A C4A 1.487(4) . ?
C5A C10A 1.383(4) . ?
C5A C6A 1.396(4) . ?
C6A C7A 1.398(4) . ?
C7A C8A 1.377(5) . ?
C8A C9A 1.384(5) . ?
C9A C10A 1.391(4) . ?
O1B C1B 1.257(3) . ?
O2B N3B 1.301(3) . ?
N1B C1B 1.361(3) . ?
N1B N2B 1.416(3) . ?
N1B C5B 1.427(4) . ?
N2B C3B 1.304(4) . ?
N3B C2B 1.321(3) . ?
C1B C2B 1.446(4) . ?
C2B C3B 1.444(4) . ?
C3B C4B 1.487(4) . ?
C5B C6B 1.381(5) . ?
C5B C10B 1.396(4) . ?
C6B C7B 1.400(4) . ?
C7B C8B 1.385(4) . ?
C8B C9B 1.375(5) . ?
C9B C10B 1.383(5) . ?
O1C C1C 1.243(3) . ?
O2C N3C 1.304(3) . ?
N1C C1C 1.365(4) . ?
N1C N2C 1.420(3) . ?
N1C C5C 1.430(3) . ?
N2C C3C 1.303(4) . ?
N3C C2C 1.317(4) . ?
C1C C2C 1.457(4) . ?
C2C C3C 1.432(4) . ?
C3C C4C 1.493(4) . ?
C5C C10C 1.384(4) . ?
C5C C6C 1.391(4) . ?
C6C C7C 1.392(4) . ?
C7C C8C 1.379(5) . ?
C8C C9C 1.379(5) . ?
C9C C10C 1.397(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
O1A Yb O1B 80.41(6) . . ?
O1A Yb O2C 109.20(7) . . ?
O1B Yb O2C 146.41(7) . . ?
O1A Yb O2B 143.82(6) . . ?
O1B Yb O2B 77.19(7) . . ?
O2C Yb O2B 77.15(7) . . ?
O1A Yb O2A 76.03(6) . . ?
O1B Yb O2A 142.31(7) . . ?
O2C Yb O2A 70.29(7) . . ?
O2B Yb O2A 136.36(6) . . ?
O1A Yb O1C 72.41(7) . . ?
O1B Yb O1C 76.34(7) . . ?
O2C Yb O1C 76.33(7) . . ?
O2B Yb O1C 74.91(7) . . ?
O2A Yb O1C 122.32(7) . . ?
O1A Yb N5 140.52(8) . . ?
O1B Yb N5 102.95(7) . . ?
O2C Yb N5 89.73(7) . . ?
O2B Yb N5 72.86(7) . . ?
O2A Yb N5 78.63(7) . . ?
O1C Yb N5 147.00(7) . . ?
O1A Yb N4 77.84(7) . . ?
O1B Yb N4 72.21(7) . . ?
O2C Yb N4 140.56(7) . . ?
O2B Yb N4 120.60(7) . . ?
O2A Yb N4 74.33(7) . . ?
O1C Yb N4 139.59(7) . . ?
N5 Yb N4 66.40(8) . . ?
C11 N4 C22 117.0(2) . . ?
C11 N4 Yb 124.34(19) . . ?
C22 N4 Yb 118.54(18) . . ?
C20 N5 C21 117.5(2) . . ?
C20 N5 Yb 122.7(2) . . ?
C21 N5 Yb 119.77(17) . . ?
N4 C11 C12 123.6(3) . . ?
C13 C12 C11 119.4(3) . . ?
C12 C13 C14 118.7(3) . . ?
C22 C14 C13 118.2(3) . . ?
C22 C14 C15 119.4(3) . . ?
C13 C14 C15 122.4(3) . . ?
C16 C15 C14 121.2(3) . . ?
C15 C16 C17 120.9(3) . . ?
C18 C17 C21 117.3(3) . . ?
C18 C17 C16 123.1(3) . . ?
C21 C17 C16 119.7(3) . . ?
C19 C18 C17 120.0(3) . . ?
C18 C19 C20 118.3(3) . . ?
N5 C20 C19 124.1(3) . . ?
N5 C21 C17 122.7(3) . . ?
N5 C21 C22 118.0(2) . . ?
C17 C21 C22 119.2(3) . . ?
N4 C22 C14 123.0(3) . . ?
N4 C22 C21 117.2(2) . . ?
C14 C22 C21 119.6(3) . . ?
C1A O1A Yb 125.44(16) . . ?
N3A O2A Yb 133.80(16) . . ?
C1A N1A N2A 112.4(2) . . ?
C1A N1A C5A 129.1(2) . . ?
N2A N1A C5A 118.5(2) . . ?
C3A N2A N1A 105.8(2) . . ?
O2A N3A C2A 116.7(2) . . ?
O1A C1A N1A 126.3(2) . . ?
O1A C1A C2A 128.2(2) . . ?
N1A C1A C2A 105.4(2) . . ?
N3A C2A C3A 125.3(2) . . ?
N3A C2A C1A 129.3(2) . . ?
C3A C2A C1A 104.6(2) . . ?
N2A C3A C2A 111.7(2) . . ?
N2A C3A C4A 122.0(3) . . ?
C2A C3A C4A 126.3(3) . . ?
C10A C5A C6A 120.6(3) . . ?
C10A C5A N1A 118.7(2) . . ?
C6A C5A N1A 120.8(3) . . ?
C5A C6A C7A 118.6(3) . . ?
C8A C7A C6A 121.1(3) . . ?
C7A C8A C9A 119.5(3) . . ?
C8A C9A C10A 120.5(3) . . ?
C5A C10A C9A 119.7(3) . . ?
C1B O1B Yb 122.02(17) . . ?
N3B O2B Yb 132.28(16) . . ?
C1B N1B N2B 112.1(2) . . ?
C1B N1B C5B 128.8(2) . . ?
N2B N1B C5B 118.6(2) . . ?
C3B N2B N1B 106.7(2) . . ?
O2B N3B C2B 116.5(2) . . ?
O1B C1B N1B 126.2(3) . . ?
O1B C1B C2B 129.1(2) . . ?
N1B C1B C2B 104.7(2) . . ?
N3B C2B C3B 124.0(3) . . ?
N3B C2B C1B 130.3(2) . . ?
C3B C2B C1B 105.7(2) . . ?
N2B C3B C2B 110.8(3) . . ?
N2B C3B C4B 122.9(3) . . ?
C2B C3B C4B 126.2(3) . . ?
C6B C5B C10B 120.0(3) . . ?
C6B C5B N1B 121.1(2) . . ?
C10B C5B N1B 118.8(3) . . ?
C5B C6B C7B 119.6(3) . . ?
C8B C7B C6B 120.2(3) . . ?
C9B C8B C7B 119.8(3) . . ?
C8B C9B C10B 120.8(3) . . ?
C9B C10B C5B 119.7(3) . . ?
C1C O1C Yb 127.62(16) . . ?
N3C O2C Yb 139.89(15) . . ?
C1C N1C N2C 112.5(2) . . ?
C1C N1C C5C 129.8(2) . . ?
N2C N1C C5C 117.7(2) . . ?
C3C N2C N1C 105.8(2) . . ?
O2C N3C C2C 117.2(2) . . ?
O1C C1C N1C 126.7(2) . . ?
O1C C1C C2C 129.1(3) . . ?
N1C C1C C2C 104.1(2) . . ?
N3C C2C C3C 124.9(3) . . ?
N3C C2C C1C 129.6(3) . . ?
C3C C2C C1C 105.4(2) . . ?
N2C C3C C2C 112.0(3) . . ?
N2C C3C C4C 121.0(3) . . ?
C2C C3C C4C 127.0(3) . . ?
C10C C5C C6C 120.8(3) . . ?
C10C C5C N1C 118.9(3) . . ?
C6C C5C N1C 120.4(3) . . ?
C5C C6C C7C 119.0(3) . . ?
C8C C7C C6C 120.8(3) . . ?
C7C C8C C9C 119.8(3) . . ?
C8C C9C C10C 120.4(3) . . ?
C5C C10C C9C 119.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.100