Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002
 
data_global

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Lappert, Michael F.'
'Avent, Anthony G.'
'Hitchcock, Peter B.'
'Khvostov, Alexei V.'

_publ_contact_author_name     	'Prof Michael F. Lappert'  
_publ_contact_author_address 
;
CPES
University of Sussex
Brighton
BN1 9QJ
UNITED KINGDOM
;

_publ_contact_author_email       'M.F.LAPPERT@SUSSEX.AC.UK'

_publ_section_title		
;
Unusual crystalline heterotrinuclear b-diketiminates [Yb{L or
L'(m-Li(thf)}2] [L or L' = {N(SiMe3)C(R)}2CH, R = Ph or C6H4Ph-4]
; 

data_jun2401-mfl-1
_database_code_CSD             183393 

_audit_creation_date            2002-04-29T12:49:13-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.2
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FM

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic
;
?
;
_chemical_name_common                   [Yb{Me3SiNCPhCHCPhNSiMe3}2{Li(thf)}2]
_chemical_formula_moiety                'C50 H74 Li2 N4 O2 Si4 Yb'
_chemical_formula_sum                   'C50 H74 Li2 N4 O2 Si4 Yb'
_chemical_formula_weight                1062.41
_chemical_compound_source               'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_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                          12.2107(6)
_cell_length_b                          14.2913(9)
_cell_length_c                          18.5158(10)
_cell_angle_alpha                       70.479(3)
_cell_angle_beta                        75.806(3)
_cell_angle_gamma                       65.376(3)
_cell_volume                            2747.2(3)
_cell_formula_units_Z                   2
_cell_measurement_temperature           173(2)
_cell_measurement_reflns_used           18254
_cell_measurement_theta_min             3.705
_cell_measurement_theta_max             25.028
_cell_measurement_wavelength            0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description              prism
_exptl_crystal_colour                   black
_exptl_crystal_size_max                 0.3
_exptl_crystal_size_mid                 0.2
_exptl_crystal_size_min                 0.05
_exptl_crystal_density_diffrn           1.284
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1100
_exptl_special_details
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           1.828
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min         0.692
_exptl_absorpt_correction_T_max         0.773

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature             173(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_measurement_device              KappaCCD
_diffrn_measurement_method              CCD
_diffrn_reflns_av_R_equivalents         0.0656
_diffrn_reflns_av_unetI/netI            0.0921
_diffrn_reflns_number                   18996
_diffrn_reflns_limit_h_min              -13
_diffrn_reflns_limit_h_max              14
_diffrn_reflns_limit_k_min              -15
_diffrn_reflns_limit_k_max              17
_diffrn_reflns_limit_l_min              0
_diffrn_reflns_limit_l_max              22
_diffrn_reflns_theta_min                3.74
_diffrn_reflns_theta_max                25.05
_diffrn_reflns_theta_full               25.05
_diffrn_measured_fraction_theta_full
0.991
_diffrn_measured_fraction_theta_max
0.991
_reflns_number_total                    9627
_reflns_number_gt                       7645
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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^)+(0.0381P)^2^+3.7180P] 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_number_reflns                9627
_refine_ls_number_parameters            568
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0735
_refine_ls_R_factor_gt                  0.05
_refine_ls_wR_factor_ref                0.1099
_refine_ls_wR_factor_gt                 0.1004
_refine_ls_goodness_of_fit_ref          1.028
_refine_ls_restrained_S_all             1.028
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.136
_refine_diff_density_min                -1.376
_refine_diff_density_rms                0.128

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.73418(2) 0.84099(2) 0.739381(14) 0.02249(9) Uani 1 1 d . . .
Li1 Li 0.6941(9) 0.7253(9) 0.6396(6) 0.039(3) Uani 1 1 d . . .
Li2 Li 0.7689(9) 1.0200(8) 0.7802(6) 0.034(2) Uani 1 1 d . . .
Si1 Si 0.82899(14) 0.84174(14) 0.52662(9) 0.0278(4) Uani 1 1 d . . .
Si2 Si 0.49176(14) 0.72282(14) 0.76283(9) 0.0295(4) Uani 1 1 d . . .
Si3 Si 0.61985(14) 1.14647(13) 0.65749(9) 0.0278(4) Uani 1 1 d . . .
Si4 Si 0.98276(14) 0.83604(14) 0.83196(9) 0.0284(4) Uani 1 1 d . . .
N1 N 0.8160(4) 0.7909(4) 0.6250(2) 0.0251(11) Uani 1 1 d . . .
N2 N 0.6337(4) 0.7278(4) 0.7497(3) 0.0243(11) Uani 1 1 d . . .
N3 N 0.6456(4) 1.0235(4) 0.7233(3) 0.0250(11) Uani 1 1 d . . .
N4 N 0.8360(4) 0.8629(4) 0.8200(3) 0.0263(11) Uani 1 1 d . . .
O1 O 0.7288(4) 0.6045(4) 0.6019(3) 0.0493(12) Uani 1 1 d . . .
O2 O 0.7445(4) 1.1117(4) 0.8430(3) 0.0425(11) Uani 1 1 d . . .
C1 C 0.8985(5) 0.7043(4) 0.6734(3) 0.0233(13) Uani 1 1 d . . .
C2 C 0.8572(5) 0.6437(4) 0.7453(3) 0.0263(13) Uani 1 1 d . . .
H2 H 0.9206 0.5873 0.7725 0.032 Uiso 1 1 calc R . .
C3 C 0.7383(5) 0.6524(5) 0.7837(3) 0.0254(13) Uani 1 1 d . . .
C4 C 1.0313(5) 0.6749(5) 0.6522(3) 0.0274(14) Uani 1 1 d . . .
C5 C 1.0822(5) 0.7522(5) 0.6141(3) 0.0354(16) Uani 1 1 d . . .
H5 H 1.0306 0.8249 0.5985 0.042 Uiso 1 1 calc R . .
C6 C 1.2071(5) 0.7247(6) 0.5986(4) 0.0445(18) Uani 1 1 d . . .
H6 H 1.2401 0.7788 0.5737 0.053 Uiso 1 1 calc R . .
C7 C 1.2834(6) 0.6203(7) 0.6187(4) 0.055(2) Uani 1 1 d . . .
H7 H 1.3689 0.6018 0.6076 0.066 Uiso 1 1 calc R . .
C8 C 1.2350(6) 0.5424(6) 0.6553(4) 0.053(2) Uani 1 1 d . . .
H8 H 1.2876 0.4699 0.6696 0.064 Uiso 1 1 calc R . .
C9 C 1.1107(5) 0.5687(6) 0.6716(4) 0.0426(17) Uani 1 1 d . . .
H9 H 1.0788 0.5138 0.6962 0.051 Uiso 1 1 calc R . .
C10 C 0.7307(5) 0.5806(5) 0.8631(3) 0.0320(15) Uani 1 1 d . . .
C11 C 0.6350(6) 0.6144(6) 0.9192(4) 0.0394(16) Uani 1 1 d . . .
H11 H 0.5767 0.6849 0.9067 0.047 Uiso 1 1 calc R . .
C12 C 0.6224(7) 0.5492(7) 0.9920(4) 0.051(2) Uani 1 1 d . . .
H12 H 0.5549 0.5733 1.0286 0.061 Uiso 1 1 calc R . .
C13 C 0.7080(7) 0.4494(7) 1.0108(4) 0.054(2) Uani 1 1 d . . .
H13 H 0.6996 0.4038 1.0609 0.064 Uiso 1 1 calc R . .
C14 C 0.8058(7) 0.4135(6) 0.9589(5) 0.060(2) Uani 1 1 d . . .
H14 H 0.8672 0.3453 0.9742 0.072 Uiso 1 1 calc R . .
C15 C 0.8159(6) 0.4777(5) 0.8827(4) 0.0449(18) Uani 1 1 d . . .
H15 H 0.8802 0.4509 0.8452 0.054 Uiso 1 1 calc R . .
C16 C 0.8757(6) 0.9601(5) 0.4868(4) 0.0409(17) Uani 1 1 d . . .
H16A H 0.9581 0.94 0.4981 0.061 Uiso 1 1 calc R . .
H16B H 0.8195 1.0173 0.5107 0.061 Uiso 1 1 calc R . .
H16C H 0.874 0.985 0.4308 0.061 Uiso 1 1 calc R . .
C17 C 0.6718(5) 0.8885(5) 0.5019(3) 0.0373(16) Uani 1 1 d . . .
H17A H 0.6428 0.8291 0.5212 0.056 Uiso 1 1 calc R . .
H17B H 0.6726 0.9148 0.4457 0.056 Uiso 1 1 calc R . .
H17C H 0.6177 0.9462 0.5259 0.056 Uiso 1 1 calc R . .
C18 C 0.9335(6) 0.7386(6) 0.4743(4) 0.0470(18) Uani 1 1 d . . .
H18A H 0.9113 0.6753 0.4939 0.07 Uiso 1 1 calc R . .
H18B H 1.0173 0.7188 0.4828 0.07 Uiso 1 1 calc R . .
H18C H 0.9265 0.7678 0.4189 0.07 Uiso 1 1 calc R . .
C19 C 0.3761(5) 0.7875(5) 0.8363(4) 0.0401(17) Uani 1 1 d . . .
H19A H 0.3721 0.8606 0.8262 0.06 Uiso 1 1 calc R . .
H19B H 0.3993 0.7467 0.8881 0.06 Uiso 1 1 calc R . .
H19C H 0.2965 0.7889 0.8331 0.06 Uiso 1 1 calc R . .
C20 C 0.4968(6) 0.5835(5) 0.7833(4) 0.0406(16) Uani 1 1 d . . .
H20A H 0.557 0.5485 0.7453 0.061 Uiso 1 1 calc R . .
H20B H 0.4167 0.5859 0.7801 0.061 Uiso 1 1 calc R . .
H20C H 0.5194 0.5432 0.8353 0.061 Uiso 1 1 calc R . .
C21 C 0.4306(5) 0.8018(6) 0.6680(4) 0.0408(17) Uani 1 1 d . . .
H21A H 0.4275 0.875 0.656 0.061 Uiso 1 1 calc R . .
H21B H 0.3487 0.803 0.6713 0.061 Uiso 1 1 calc R . .
H21C H 0.4837 0.7687 0.6271 0.061 Uiso 1 1 calc R . .
C22 C 0.8114(9) 0.5013(7) 0.6401(6) 0.078(3) Uani 1 1 d . . .
H22A H 0.806 0.4956 0.6956 0.094 Uiso 1 1 calc R . .
H22B H 0.8961 0.4908 0.6161 0.094 Uiso 1 1 calc R . .
C23 C 0.7732(9) 0.4225(7) 0.6305(5) 0.075(3) Uani 1 1 d . . .
H23A H 0.7114 0.4069 0.6734 0.09 Uiso 1 1 calc R . .
H23B H 0.8432 0.3553 0.6284 0.09 Uiso 1 1 calc R . .
C24 C 0.7221(12) 0.4730(8) 0.5568(7) 0.115(4) Uani 1 1 d . . .
H24A H 0.7844 0.4511 0.5139 0.138 Uiso 1 1 calc R . .
H24B H 0.653 0.4527 0.5586 0.138 Uiso 1 1 calc R . .
C25 C 0.6818(9) 0.5869(7) 0.5468(6) 0.080(3) Uani 1 1 d . . .
H25A H 0.711 0.6213 0.4939 0.096 Uiso 1 1 calc R . .
H25B H 0.592 0.6183 0.554 0.096 Uiso 1 1 calc R . .
C26 C 0.5674(5) 0.9918(4) 0.7885(3) 0.0252(13) Uani 1 1 d . . .
C27 C 0.6149(5) 0.9142(5) 0.8563(3) 0.0241(13) Uani 1 1 d . . .
H27 H 0.5543 0.9024 0.8977 0.029 Uiso 1 1 calc R . .
C28 C 0.7358(5) 0.8511(5) 0.8741(3) 0.0273(14) Uani 1 1 d . . .
C29 C 0.4344(5) 1.0341(5) 0.7877(3) 0.0299(14) Uani 1 1 d . . .
C30 C 0.3544(5) 1.0525(5) 0.8554(4) 0.0404(17) Uani 1 1 d . . .
H30 H 0.3856 1.0375 0.9019 0.049 Uiso 1 1 calc R . .
C31 C 0.2294(6) 1.0927(7) 0.8535(5) 0.060(2) Uani 1 1 d . . .
H31 H 0.1762 1.1033 0.8994 0.072 Uiso 1 1 calc R . .
C32 C 0.1821(6) 1.1169(7) 0.7878(5) 0.063(2) Uani 1 1 d . . .
H32 H 0.0966 1.1454 0.7874 0.076 Uiso 1 1 calc R . .
C33 C 0.2588(6) 1.0998(7) 0.7223(4) 0.059(2) Uani 1 1 d . . .
H33 H 0.2259 1.1163 0.6761 0.07 Uiso 1 1 calc R . .
C34 C 0.3840(5) 1.0588(5) 0.7214(3) 0.0352(15) Uani 1 1 d . . .
H34 H 0.4354 1.0476 0.675 0.042 Uiso 1 1 calc R . .
C35 C 0.7512(5) 0.7737(5) 0.9507(3) 0.0294(14) Uani 1 1 d . . .
C36 C 0.6696(6) 0.7977(5) 1.0159(3) 0.0375(16) Uani 1 1 d . . .
H36 H 0.6044 0.8648 1.0103 0.045 Uiso 1 1 calc R . .
C37 C 0.6821(7) 0.7255(6) 1.0884(4) 0.054(2) Uani 1 1 d . . .
H37 H 0.6243 0.7431 1.1313 0.065 Uiso 1 1 calc R . .
C38 C 0.7759(7) 0.6304(6) 1.0984(4) 0.0490(19) Uani 1 1 d . . .
H38 H 0.7846 0.5813 1.148 0.059 Uiso 1 1 calc R . .
C39 C 0.8592(6) 0.6058(6) 1.0350(4) 0.0438(18) Uani 1 1 d . . .
H39 H 0.9259 0.5396 1.0415 0.053 Uiso 1 1 calc R . .
C40 C 0.8462(5) 0.6759(5) 0.9632(4) 0.0353(15) Uani 1 1 d . . .
H40 H 0.9041 0.6569 0.9208 0.042 Uiso 1 1 calc R . .
C41 C 0.5161(6) 1.2595(5) 0.7005(4) 0.0468(18) Uani 1 1 d . . .
H41A H 0.5436 1.2509 0.7486 0.07 Uiso 1 1 calc R . .
H41B H 0.4333 1.2597 0.7113 0.07 Uiso 1 1 calc R . .
H41C H 0.517 1.3272 0.664 0.07 Uiso 1 1 calc R . .
C42 C 0.7729(5) 1.1581(5) 0.6275(4) 0.0362(15) Uani 1 1 d . . .
H42A H 0.8074 1.148 0.6733 0.054 Uiso 1 1 calc R . .
H42B H 0.7646 1.229 0.5928 0.054 Uiso 1 1 calc R . .
H42C H 0.8268 1.1035 0.6006 0.054 Uiso 1 1 calc R . .
C43 C 0.5629(6) 1.1677(6) 0.5656(4) 0.0428(17) Uani 1 1 d . . .
H43A H 0.4825 1.1628 0.5776 0.064 Uiso 1 1 calc R . .
H43B H 0.6192 1.1129 0.5395 0.064 Uiso 1 1 calc R . .
H43C H 0.5575 1.2385 0.5318 0.064 Uiso 1 1 calc R . .
C44 C 0.9927(6) 0.8634(6) 0.9217(4) 0.0420(17) Uani 1 1 d . . .
H44A H 0.9327 0.9339 0.9251 0.063 Uiso 1 1 calc R . .
H44B H 1.0743 0.8617 0.9201 0.063 Uiso 1 1 calc R . .
H44C H 0.9763 0.8089 0.9669 0.063 Uiso 1 1 calc R . .
C45 C 1.0320(6) 0.9341(6) 0.7479(4) 0.0445(18) Uani 1 1 d . . .
H45A H 0.9748 1.0067 0.7479 0.067 Uiso 1 1 calc R . .
H45B H 1.0335 0.9192 0.6996 0.067 Uiso 1 1 calc R . .
H45C H 1.1133 0.9275 0.7524 0.067 Uiso 1 1 calc R . .
C46 C 1.0971(5) 0.7016(5) 0.8264(4) 0.0400(16) Uani 1 1 d . . .
H46A H 1.0927 0.6868 0.7795 0.06 Uiso 1 1 calc R . .
H46B H 1.0802 0.6474 0.8718 0.06 Uiso 1 1 calc R . .
H46C H 1.1786 0.6999 0.8252 0.06 Uiso 1 1 calc R . .
C47 C 0.6718(7) 1.0964(7) 0.9172(5) 0.060(2) Uani 1 1 d . . .
H47A H 0.7111 1.0246 0.9507 0.071 Uiso 1 1 calc R . .
H47B H 0.5903 1.1035 0.9108 0.071 Uiso 1 1 calc R . .
C48 C 0.6618(10) 1.1805(9) 0.9518(6) 0.084(3) Uani 1 1 d . . .
H48A H 0.5795 1.2089 0.9792 0.101 Uiso 1 1 calc R . .
H48B H 0.7221 1.1521 0.9885 0.101 Uiso 1 1 calc R . .
C49 C 0.6864(16) 1.2621(11) 0.8859(8) 0.152(6) Uani 1 1 d . . .
H49A H 0.7195 1.3042 0.9012 0.183 Uiso 1 1 calc R . .
H49B H 0.6118 1.3109 0.8617 0.183 Uiso 1 1 calc R . .
C50 C 0.7786(10) 1.2004(8) 0.8318(5) 0.086(3) Uani 1 1 d . . .
H50A H 0.7752 1.2444 0.7777 0.103 Uiso 1 1 calc R . .
H50B H 0.8617 1.176 0.845 0.103 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 0.02052(13) 0.02748(16) 0.01909(13) -0.00252(10) -0.00356(9) -0.01059(10)
Li1 0.039(6) 0.044(7) 0.028(5) 0.000(5) -0.001(5) -0.020(5)
Li2 0.042(6) 0.032(6) 0.039(6) -0.005(5) -0.019(5) -0.019(5)
Si1 0.0253(8) 0.0378(10) 0.0199(8) -0.0042(7) -0.0033(7) -0.0136(7)
Si2 0.0251(8) 0.0369(10) 0.0291(9) -0.0050(7) -0.0030(7) -0.0171(7)
Si3 0.0243(8) 0.0289(10) 0.0254(8) -0.0004(7) -0.0047(7) -0.0098(7)
Si4 0.0228(8) 0.0376(10) 0.0256(8) -0.0038(7) -0.0076(7) -0.0129(7)
N1 0.021(2) 0.035(3) 0.018(2) -0.005(2) -0.001(2) -0.010(2)
N2 0.023(2) 0.025(3) 0.024(2) -0.002(2) -0.007(2) -0.009(2)
N3 0.023(2) 0.026(3) 0.023(2) -0.002(2) -0.002(2) -0.010(2)
N4 0.027(2) 0.034(3) 0.021(2) -0.004(2) -0.006(2) -0.015(2)
O1 0.062(3) 0.035(3) 0.057(3) -0.013(2) -0.023(3) -0.013(2)
O2 0.050(3) 0.043(3) 0.041(3) -0.012(2) -0.003(2) -0.024(2)
C1 0.023(3) 0.027(3) 0.020(3) -0.002(2) -0.011(2) -0.008(2)
C2 0.028(3) 0.020(3) 0.028(3) 0.002(2) -0.009(3) -0.008(2)
C3 0.027(3) 0.026(3) 0.026(3) 0.000(2) -0.006(2) -0.016(3)
C4 0.017(3) 0.038(4) 0.025(3) -0.007(3) -0.003(2) -0.009(3)
C5 0.027(3) 0.047(4) 0.025(3) -0.003(3) -0.006(3) -0.012(3)
C6 0.026(3) 0.067(5) 0.038(4) -0.009(4) 0.002(3) -0.023(4)
C7 0.020(3) 0.085(6) 0.044(4) -0.014(4) 0.004(3) -0.010(4)
C8 0.026(3) 0.050(5) 0.063(5) -0.013(4) -0.011(3) 0.007(3)
C9 0.030(3) 0.044(4) 0.045(4) -0.011(3) -0.004(3) -0.007(3)
C10 0.034(3) 0.043(4) 0.025(3) 0.002(3) -0.009(3) -0.025(3)
C11 0.038(4) 0.047(4) 0.032(3) 0.003(3) -0.008(3) -0.023(3)
C12 0.048(4) 0.078(6) 0.029(4) 0.010(4) -0.011(3) -0.041(4)
C13 0.057(5) 0.078(6) 0.035(4) 0.015(4) -0.014(4) -0.050(5)
C14 0.066(5) 0.046(5) 0.062(5) 0.022(4) -0.040(5) -0.024(4)
C15 0.046(4) 0.036(4) 0.044(4) 0.013(3) -0.014(3) -0.020(3)
C16 0.039(4) 0.051(5) 0.033(3) 0.002(3) -0.008(3) -0.025(3)
C17 0.033(3) 0.046(4) 0.029(3) -0.003(3) -0.007(3) -0.014(3)
C18 0.052(4) 0.060(5) 0.031(4) -0.023(3) -0.004(3) -0.015(4)
C19 0.028(3) 0.051(4) 0.042(4) -0.011(3) 0.002(3) -0.020(3)
C20 0.041(4) 0.042(4) 0.045(4) -0.010(3) -0.001(3) -0.024(3)
C21 0.028(3) 0.056(5) 0.037(4) -0.007(3) -0.009(3) -0.016(3)
C22 0.088(7) 0.057(6) 0.092(7) -0.023(5) -0.046(6) -0.006(5)
C23 0.106(7) 0.043(5) 0.069(6) -0.016(4) -0.009(6) -0.021(5)
C24 0.168(11) 0.046(6) 0.153(11) -0.039(7) -0.099(9) -0.006(7)
C25 0.100(7) 0.066(7) 0.083(7) -0.032(5) -0.051(6) -0.008(5)
C26 0.021(3) 0.027(3) 0.028(3) -0.004(3) -0.003(2) -0.011(2)
C27 0.025(3) 0.033(4) 0.019(3) -0.008(2) -0.002(2) -0.014(3)
C28 0.026(3) 0.042(4) 0.015(3) -0.007(3) -0.005(2) -0.012(3)
C29 0.028(3) 0.034(4) 0.028(3) -0.005(3) 0.000(3) -0.017(3)
C30 0.027(3) 0.050(4) 0.035(4) -0.013(3) -0.003(3) -0.005(3)
C31 0.032(4) 0.080(6) 0.058(5) -0.032(4) 0.008(4) -0.007(4)
C32 0.025(4) 0.098(7) 0.057(5) -0.019(5) -0.011(4) -0.011(4)
C33 0.037(4) 0.086(6) 0.047(4) -0.005(4) -0.013(4) -0.023(4)
C34 0.028(3) 0.048(4) 0.028(3) -0.004(3) -0.005(3) -0.016(3)
C35 0.029(3) 0.038(4) 0.023(3) -0.006(3) -0.004(3) -0.015(3)
C36 0.039(4) 0.040(4) 0.026(3) -0.003(3) -0.001(3) -0.013(3)
C37 0.061(5) 0.064(5) 0.025(3) -0.004(3) 0.004(3) -0.022(4)
C38 0.066(5) 0.055(5) 0.024(3) 0.002(3) -0.014(3) -0.025(4)
C39 0.041(4) 0.045(4) 0.036(4) 0.005(3) -0.009(3) -0.016(3)
C40 0.036(3) 0.036(4) 0.030(3) 0.000(3) -0.005(3) -0.015(3)
C41 0.040(4) 0.037(4) 0.050(4) -0.004(3) -0.003(3) -0.009(3)
C42 0.039(3) 0.034(4) 0.037(4) -0.001(3) -0.008(3) -0.019(3)
C43 0.041(4) 0.047(4) 0.033(4) 0.006(3) -0.014(3) -0.017(3)
C44 0.041(4) 0.051(5) 0.042(4) -0.012(3) -0.016(3) -0.018(3)
C45 0.035(3) 0.050(5) 0.042(4) 0.000(3) -0.003(3) -0.019(3)
C46 0.029(3) 0.052(5) 0.039(4) -0.012(3) -0.009(3) -0.012(3)
C47 0.062(5) 0.064(6) 0.062(5) -0.034(4) 0.017(4) -0.032(4)
C48 0.104(7) 0.103(8) 0.070(6) -0.051(6) 0.001(6) -0.045(6)
C49 0.28(2) 0.118(11) 0.116(11) -0.063(9) 0.016(12) -0.121(13)
C50 0.148(9) 0.094(8) 0.059(5) -0.031(5) 0.015(6) -0.093(7)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N3 2.313(5) . ?
Yb N1 2.319(4) . ?
Yb N4 2.328(5) . ?
Yb N2 2.344(5) . ?
Yb C26 2.523(6) . ?
Yb C3 2.524(6) . ?
Yb C1 2.542(6) . ?
Yb C28 2.552(5) . ?
Yb C2 2.561(6) . ?
Yb C27 2.570(5) . ?
Li1 O1 1.924(13) . ?
Li1 N1 1.991(12) . ?
Li1 N2 1.997(11) . ?
Li2 O2 1.919(11) . ?
Li2 N4 1.978(11) . ?
Li2 N3 2.015(11) . ?
Si1 N1 1.714(4) . ?
Si1 C16 1.869(6) . ?
Si1 C17 1.870(6) . ?
Si1 C18 1.876(6) . ?
Si2 N2 1.718(5) . ?
Si2 C19 1.873(6) . ?
Si2 C20 1.876(7) . ?
Si2 C21 1.880(6) . ?
Si3 N3 1.723(5) . ?
Si3 C41 1.873(7) . ?
Si3 C42 1.875(6) . ?
Si3 C43 1.879(7) . ?
Si4 N4 1.724(5) . ?
Si4 C46 1.865(7) . ?
Si4 C44 1.871(7) . ?
Si4 C45 1.880(6) . ?
N1 C1 1.419(7) . ?
N2 C3 1.409(7) . ?
N3 C26 1.415(7) . ?
N4 C28 1.410(7) . ?
O1 C25 1.419(9) . ?
O1 C22 1.451(9) . ?
O2 C50 1.431(9) . ?
O2 C47 1.444(8) . ?
C1 C2 1.428(7) . ?
C1 C4 1.481(7) . ?
C2 C3 1.425(8) . ?
C3 C10 1.492(8) . ?
C4 C5 1.393(8) . ?
C4 C9 1.398(9) . ?
C5 C6 1.387(8) . ?
C6 C7 1.368(10) . ?
C7 C8 1.377(11) . ?
C8 C9 1.383(9) . ?
C10 C15 1.389(9) . ?
C10 C11 1.397(9) . ?
C11 C12 1.373(8) . ?
C12 C13 1.361(10) . ?
C13 C14 1.367(11) . ?
C14 C15 1.412(9) . ?
C22 C23 1.459(13) . ?
C23 C24 1.468(13) . ?
C24 C25 1.450(12) . ?
C26 C27 1.427(8) . ?
C26 C29 1.480(8) . ?
C27 C28 1.426(8) . ?
C28 C35 1.476(8) . ?
C29 C34 1.382(8) . ?
C29 C30 1.413(8) . ?
C30 C31 1.393(9) . ?
C31 C32 1.352(11) . ?
C32 C33 1.365(10) . ?
C33 C34 1.389(9) . ?
C35 C40 1.384(8) . ?
C35 C36 1.403(8) . ?
C36 C37 1.391(9) . ?
C37 C38 1.353(10) . ?
C38 C39 1.387(9) . ?
C39 C40 1.370(8) . ?
C47 C48 1.492(11) . ?
C48 C49 1.450(14) . ?
C49 C50 1.502(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Yb N1 114.16(16) . . ?
N3 Yb N4 79.07(17) . . ?
N1 Yb N4 126.92(15) . . ?
N3 Yb N2 126.02(16) . . ?
N1 Yb N2 79.37(16) . . ?
N4 Yb N2 135.97(15) . . ?
O1 Li1 N1 122.3(5) . . ?
O1 Li1 N2 123.3(6) . . ?
N1 Li1 N2 96.6(5) . . ?
O2 Li2 N4 121.4(6) . . ?
O2 Li2 N3 127.1(6) . . ?
N4 Li2 N3 95.4(5) . . ?
N1 Si1 C16 117.0(3) . . ?
N1 Si1 C17 104.4(2) . . ?
C16 Si1 C17 106.0(3) . . ?
N1 Si1 C18 112.6(3) . . ?
C16 Si1 C18 107.5(3) . . ?
C17 Si1 C18 108.9(3) . . ?
N2 Si2 C19 117.1(3) . . ?
N2 Si2 C20 112.5(3) . . ?
C19 Si2 C20 108.5(3) . . ?
N2 Si2 C21 104.9(3) . . ?
C19 Si2 C21 105.0(3) . . ?
C20 Si2 C21 108.1(3) . . ?
N3 Si3 C41 112.9(3) . . ?
N3 Si3 C42 104.7(3) . . ?
C41 Si3 C42 108.1(3) . . ?
N3 Si3 C43 117.5(3) . . ?
C41 Si3 C43 107.5(3) . . ?
C42 Si3 C43 105.6(3) . . ?
N4 Si4 C46 117.0(3) . . ?
N4 Si4 C44 113.0(3) . . ?
C46 Si4 C44 109.0(3) . . ?
N4 Si4 C45 104.2(3) . . ?
C46 Si4 C45 105.8(3) . . ?
C44 Si4 C45 106.9(3) . . ?
C1 N1 Si1 130.9(4) . . ?
C1 N1 Li1 97.6(5) . . ?
Si1 N1 Li1 100.3(4) . . ?
C1 N1 Yb 81.9(3) . . ?
Si1 N1 Yb 142.3(3) . . ?
Li1 N1 Yb 91.2(3) . . ?
C3 N2 Si2 129.5(4) . . ?
C3 N2 Li1 99.2(4) . . ?
Si2 N2 Li1 103.7(4) . . ?
C3 N2 Yb 80.3(3) . . ?
Si2 N2 Yb 142.7(3) . . ?
Li1 N2 Yb 90.4(4) . . ?
C26 N3 Si3 128.6(4) . . ?
C26 N3 Li2 97.9(4) . . ?
Si3 N3 Li2 100.4(4) . . ?
C26 N3 Yb 81.3(3) . . ?
Si3 N3 Yb 144.9(3) . . ?
Li2 N3 Yb 91.5(3) . . ?
C28 N4 Si4 131.3(4) . . ?
C28 N4 Li2 98.0(5) . . ?
Si4 N4 Li2 103.4(4) . . ?
C28 N4 Yb 82.2(3) . . ?
Si4 N4 Yb 139.0(3) . . ?
Li2 N4 Yb 92.0(3) . . ?
C25 O1 C22 106.7(6) . . ?
C25 O1 Li1 134.5(6) . . ?
C22 O1 Li1 118.4(6) . . ?
C50 O2 C47 108.5(6) . . ?
C50 O2 Li2 133.9(5) . . ?
C47 O2 Li2 117.5(5) . . ?
N1 C1 C2 121.6(5) . . ?
N1 C1 C4 121.1(5) . . ?
C2 C1 C4 117.2(5) . . ?
C3 C2 C1 131.8(5) . . ?
N2 C3 C2 121.7(5) . . ?
N2 C3 C10 121.8(5) . . ?
C2 C3 C10 116.5(5) . . ?
C5 C4 C9 117.5(5) . . ?
C5 C4 C1 121.3(5) . . ?
C9 C4 C1 121.2(5) . . ?
C6 C5 C4 121.0(6) . . ?
C7 C6 C5 120.7(7) . . ?
C6 C7 C8 119.3(6) . . ?
C7 C8 C9 120.7(7) . . ?
C8 C9 C4 120.8(7) . . ?
C15 C10 C11 118.1(6) . . ?
C15 C10 C3 121.3(6) . . ?
C11 C10 C3 120.5(6) . . ?
C12 C11 C10 122.2(7) . . ?
C13 C12 C11 118.9(7) . . ?
C12 C13 C14 121.3(6) . . ?
C13 C14 C15 120.1(7) . . ?
C10 C15 C14 119.1(7) . . ?
O1 C22 C23 105.7(7) . . ?
C22 C23 C24 104.3(8) . . ?
C25 C24 C23 105.5(8) . . ?
O1 C25 C24 108.9(7) . . ?
N3 C26 C27 120.9(5) . . ?
N3 C26 C29 121.5(5) . . ?
C27 C26 C29 117.6(5) . . ?
C28 C27 C26 132.4(5) . . ?
N4 C28 C27 120.6(5) . . ?
N4 C28 C35 121.9(5) . . ?
C27 C28 C35 117.5(5) . . ?
C34 C29 C30 117.7(5) . . ?
C34 C29 C26 121.8(5) . . ?
C30 C29 C26 120.5(5) . . ?
C31 C30 C29 119.7(6) . . ?
C32 C31 C30 121.6(7) . . ?
C31 C32 C33 119.0(6) . . ?
C32 C33 C34 121.5(7) . . ?
C29 C34 C33 120.4(6) . . ?
C40 C35 C36 116.3(5) . . ?
C40 C35 C28 123.0(5) . . ?
C36 C35 C28 120.7(5) . . ?
C37 C36 C35 121.5(6) . . ?
C38 C37 C36 120.5(6) . . ?
C37 C38 C39 119.0(6) . . ?
C40 C39 C38 120.7(7) . . ?
C39 C40 C35 122.0(6) . . ?
O2 C47 C48 106.7(7) . . ?
C49 C48 C47 103.8(8) . . ?
C48 C49 C50 104.0(10) . . ?
O2 C50 C49 104.1(7) . . ?

#===END





data_jul2601-mfl-2
_database_code_CSD              183394
_audit_creation_date            2001-08-07T11:48:36-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.1
_audit_conform_dict_location    ftp://ftp.iucr.org/cifdics/cif_core.dic
_publ_requested_category        FM

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic
;
?
;
_chemical_name_common                   
;
'[Yb{Me3SiNC(C6H4Ph)CHC(C6H4Ph)NSiMe3}2(Li(thf)}2].(Et2O)'
;
_chemical_formula_moiety                
;
'(C74 H90 Li2 N4 O2 Si4 Yb1)(C4 H10 O1)'
;
_chemical_formula_sum                   'C78 H100 Li2 N4 O3 Si4 Yb'
_chemical_formula_weight                1440.9
_chemical_compound_source               'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_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                          15.4776(6)
_cell_length_b                          16.1498(9)
_cell_length_c                          17.3031(10)
_cell_angle_alpha                       63.695(2)
_cell_angle_beta                        82.531(3)
_cell_angle_gamma                       84.167(3)
_cell_volume                            3839.6(3)
_cell_formula_units_Z                   2
_cell_measurement_temperature           173(2)
_cell_measurement_reflns_used           13882
_cell_measurement_theta_min             3.705
_cell_measurement_theta_max             25.028
_cell_measurement_wavelength            0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description              prism
_exptl_crystal_colour                   black
_exptl_crystal_size_max                 0.2
_exptl_crystal_size_mid                 0.1
_exptl_crystal_size_min                 0.1
_exptl_crystal_density_diffrn           1.246
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1504
_exptl_special_details
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           1.327
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min         0.690
_exptl_absorpt_correction_T_max         0.741

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature             173(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_measurement_device              KappaCCD
_diffrn_measurement_method              CCD
_diffrn_reflns_number                   21885
_diffrn_reflns_av_R_equivalents         0.0616
_diffrn_reflns_av_unetI/netI            0.1115
_diffrn_reflns_limit_h_min              -18
_diffrn_reflns_limit_h_max              15
_diffrn_reflns_limit_k_min              -19
_diffrn_reflns_limit_k_max              17
_diffrn_reflns_limit_l_min              -20
_diffrn_reflns_limit_l_max              18
_diffrn_reflns_theta_min                3.73
_diffrn_reflns_theta_max                25.05
_diffrn_reflns_theta_full               25.05
_diffrn_measured_fraction_theta_full
0.991
_diffrn_measured_fraction_theta_max
0.991
_reflns_number_total                    13492
_reflns_number_gt                       10056
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_cell_refinement
'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution           'SHELXS-97( (Sheldrick, 1997)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details
;
The ether solvate molecule was poorly defined and was included with C and
O atoms isotropic and with distance constraints (SADI).

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^)+(0.0305P)^2^+5.7912P] 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_number_reflns                13492
_refine_ls_number_parameters            804
_refine_ls_number_restraints            3
_refine_ls_R_factor_all                 0.0929
_refine_ls_R_factor_gt                  0.0601
_refine_ls_wR_factor_ref                0.1253
_refine_ls_wR_factor_gt                 0.1122
_refine_ls_goodness_of_fit_ref          1.069
_refine_ls_restrained_S_all             1.069
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.276
_refine_diff_density_min                -0.934
_refine_diff_density_rms                0.125

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.219875(16) 0.20686(2) 0.210373(18) 0.02680(10) Uani 1 1 d . . .
Li1 Li 0.0216(6) 0.2323(8) 0.2563(7) 0.040(3) Uani 1 1 d . . .
Li2 Li 0.4160(6) 0.1739(9) 0.2358(8) 0.046(3) Uani 1 1 d . . .
Si1 Si 0.02317(11) 0.08054(13) 0.21501(12) 0.0344(4) Uani 1 1 d . . .
Si2 Si 0.09490(11) 0.32178(14) 0.34764(11) 0.0360(5) Uani 1 1 d . . .
Si3 Si 0.34056(12) 0.06954(14) 0.41191(12) 0.0393(5) Uani 1 1 d . . .
Si4 Si 0.41532(11) 0.34858(13) 0.07403(12) 0.0377(5) Uani 1 1 d . . .
O1 O -0.0905(3) 0.3007(4) 0.2313(3) 0.0511(13) Uani 1 1 d . . .
O2 O 0.5314(3) 0.1199(4) 0.2306(3) 0.0588(15) Uani 1 1 d . . .
N1 N 0.0871(3) 0.1729(3) 0.1872(3) 0.0277(12) Uani 1 1 d . . .
N2 N 0.1260(3) 0.2971(3) 0.2607(3) 0.0293(12) Uani 1 1 d . . .
N3 N 0.3119(3) 0.1047(3) 0.3088(3) 0.0279(12) Uani 1 1 d . . .
N4 N 0.3537(3) 0.2527(3) 0.1312(3) 0.0299(12) Uani 1 1 d . . .
C1 C 0.1040(3) 0.2510(4) 0.1071(4) 0.0257(14) Uani 1 1 d . . .
C2 C 0.1241(3) 0.3357(4) 0.1051(4) 0.0260(14) Uani 1 1 d . . .
H2 H 0.13 0.3852 0.0486 0.031 Uiso 1 1 calc R . .
C3 C 0.1372(4) 0.3602(4) 0.1723(4) 0.0292(14) Uani 1 1 d . . .
C4 C -0.0181(5) 0.0478(5) 0.3321(4) 0.055(2) Uani 1 1 d . . .
H4A H -0.047 0.1021 0.3375 0.083 Uiso 1 1 calc R . .
H4B H 0.0312 0.0252 0.3678 0.083 Uiso 1 1 calc R . .
H4C H -0.0597 -0.001 0.3517 0.083 Uiso 1 1 calc R . .
C5 C -0.0727(4) 0.1158(5) 0.1486(5) 0.055(2) Uani 1 1 d . . .
H5A H -0.1016 0.1725 0.149 0.083 Uiso 1 1 calc R . .
H5B H -0.114 0.0663 0.1733 0.083 Uiso 1 1 calc R . .
H5C H -0.0524 0.1269 0.0889 0.083 Uiso 1 1 calc R . .
C6 C 0.0763(4) -0.0265(5) 0.2127(5) 0.0477(18) Uani 1 1 d . . .
H6A H 0.1263 -0.0461 0.2473 0.072 Uiso 1 1 calc R . .
H6B H 0.0963 -0.0146 0.1528 0.072 Uiso 1 1 calc R . .
H6C H 0.0344 -0.0754 0.2369 0.072 Uiso 1 1 calc R . .
C7 C 0.0211(4) 0.2275(6) 0.4234(4) 0.054(2) Uani 1 1 d . . .
H7A H 0.053 0.1674 0.4403 0.081 Uiso 1 1 calc R . .
H7B H -0.0296 0.2289 0.3942 0.081 Uiso 1 1 calc R . .
H7C H 0.0015 0.2371 0.4751 0.081 Uiso 1 1 calc R . .
C8 C 0.0289(4) 0.4331(5) 0.3198(5) 0.055(2) Uani 1 1 d . . .
H8A H 0.0645 0.4847 0.28 0.083 Uiso 1 1 calc R . .
H8B H 0.0097 0.4405 0.3728 0.083 Uiso 1 1 calc R . .
H8C H -0.0223 0.4325 0.2921 0.083 Uiso 1 1 calc R . .
C9 C 0.1861(4) 0.3180(5) 0.4103(4) 0.0446(18) Uani 1 1 d . . .
H9A H 0.2204 0.2595 0.4254 0.067 Uiso 1 1 calc R . .
H9B H 0.162 0.323 0.4634 0.067 Uiso 1 1 calc R . .
H9C H 0.2236 0.3697 0.3751 0.067 Uiso 1 1 calc R . .
C10 C 0.1042(3) 0.2456(4) 0.0246(4) 0.0235(13) Uani 1 1 d . . .
C11 C 0.0788(4) 0.3211(4) -0.0515(4) 0.0307(15) Uani 1 1 d . . .
H11 H 0.0621 0.3789 -0.0506 0.037 Uiso 1 1 calc R . .
C12 C 0.0778(4) 0.3126(5) -0.1272(4) 0.0372(16) Uani 1 1 d . . .
H12 H 0.0604 0.3651 -0.1771 0.045 Uiso 1 1 calc R . .
C13 C 0.1012(4) 0.2306(4) -0.1333(4) 0.0315(15) Uani 1 1 d . . .
C14 C 0.1287(4) 0.1564(4) -0.0581(4) 0.0345(15) Uani 1 1 d . . .
H14 H 0.1478 0.0994 -0.06 0.041 Uiso 1 1 calc R . .
C15 C 0.1290(4) 0.1635(4) 0.0177(4) 0.0354(16) Uani 1 1 d . . .
H15 H 0.1466 0.1107 0.0673 0.042 Uiso 1 1 calc R . .
C16 C 0.0999(4) 0.2195(4) -0.2146(4) 0.0353(16) Uani 1 1 d . . .
C17 C 0.0391(4) 0.2690(5) -0.2728(4) 0.0433(17) Uani 1 1 d . . .
H17 H -0.0019 0.3115 -0.262 0.052 Uiso 1 1 calc R . .
C18 C 0.0383(5) 0.2563(5) -0.3473(5) 0.056(2) Uani 1 1 d . . .
H18 H -0.0026 0.2912 -0.3877 0.067 Uiso 1 1 calc R . .
C19 C 0.0964(5) 0.1935(5) -0.3628(5) 0.052(2) Uani 1 1 d . . .
H19 H 0.0947 0.1838 -0.4129 0.063 Uiso 1 1 calc R . .
C20 C 0.1558(5) 0.1457(6) -0.3056(5) 0.055(2) Uani 1 1 d . . .
H20 H 0.1968 0.1034 -0.3166 0.066 Uiso 1 1 calc R . .
C21 C 0.1580(4) 0.1573(5) -0.2327(4) 0.0465(19) Uani 1 1 d . . .
H21 H 0.1999 0.1223 -0.1935 0.056 Uiso 1 1 calc R . .
C22 C 0.1635(4) 0.4547(4) 0.1470(4) 0.0305(15) Uani 1 1 d . . .
C23 C 0.1265(4) 0.5317(4) 0.0819(4) 0.0315(15) Uani 1 1 d . . .
H23 H 0.086 0.5231 0.0496 0.038 Uiso 1 1 calc R . .
C24 C 0.1467(4) 0.6207(5) 0.0628(4) 0.0361(16) Uani 1 1 d . . .
H24 H 0.1194 0.6713 0.0178 0.043 Uiso 1 1 calc R . .
C25 C 0.2062(4) 0.6385(4) 0.1074(4) 0.0295(14) Uani 1 1 d . . .
C26 C 0.2456(4) 0.5602(4) 0.1723(4) 0.0327(15) Uani 1 1 d . . .
H26 H 0.2873 0.5682 0.2038 0.039 Uiso 1 1 calc R . .
C27 C 0.2241(4) 0.4725(5) 0.1901(4) 0.0331(15) Uani 1 1 d . . .
H27 H 0.2519 0.4214 0.2341 0.04 Uiso 1 1 calc R . .
C28 C 0.2248(4) 0.7336(5) 0.0885(4) 0.0370(16) Uani 1 1 d . . .
C29 C 0.3080(4) 0.7569(5) 0.0923(4) 0.0442(18) Uani 1 1 d . . .
H29 H 0.3536 0.7102 0.1091 0.053 Uiso 1 1 calc R . .
C30 C 0.3249(5) 0.8471(5) 0.0720(5) 0.053(2) Uani 1 1 d . . .
H30 H 0.382 0.8618 0.0747 0.063 Uiso 1 1 calc R . .
C31 C 0.2594(5) 0.9158(6) 0.0478(5) 0.058(2) Uani 1 1 d . . .
H31 H 0.2713 0.9779 0.0331 0.069 Uiso 1 1 calc R . .
C32 C 0.1767(5) 0.8933(5) 0.0452(5) 0.0516(19) Uani 1 1 d . . .
H32 H 0.1311 0.9401 0.0293 0.062 Uiso 1 1 calc R . .
C33 C 0.1594(4) 0.8035(5) 0.0654(4) 0.0437(17) Uani 1 1 d . . .
H33 H 0.102 0.7891 0.0635 0.052 Uiso 1 1 calc R . .
C34 C 0.3049(3) 0.0521(4) 0.2634(4) 0.0298(15) Uani 1 1 d . . .
C35 C 0.3206(3) 0.0923(4) 0.1703(4) 0.0274(14) Uani 1 1 d . . .
H35 H 0.3162 0.0503 0.1463 0.033 Uiso 1 1 calc R . .
C36 C 0.3412(3) 0.1822(4) 0.1080(4) 0.0295(14) Uani 1 1 d . . .
C37 C 0.4150(5) -0.0369(5) 0.4487(5) 0.056(2) Uani 1 1 d . . .
H37A H 0.3844 -0.0891 0.4529 0.084 Uiso 1 1 calc R . .
H37B H 0.4329 -0.0506 0.5056 0.084 Uiso 1 1 calc R . .
H37C H 0.4667 -0.0266 0.407 0.084 Uiso 1 1 calc R . .
C38 C 0.2487(5) 0.0510(6) 0.4997(5) 0.063(2) Uani 1 1 d . . .
H38A H 0.2084 0.1057 0.482 0.095 Uiso 1 1 calc R . .
H38B H 0.2724 0.0407 0.5533 0.095 Uiso 1 1 calc R . .
H38C H 0.2173 -0.0032 0.5097 0.095 Uiso 1 1 calc R . .
C39 C 0.4021(4) 0.1679(5) 0.4053(5) 0.0497(19) Uani 1 1 d . . .
H39A H 0.3643 0.2245 0.3862 0.075 Uiso 1 1 calc R . .
H39B H 0.4539 0.1773 0.3637 0.075 Uiso 1 1 calc R . .
H39C H 0.42 0.153 0.4624 0.075 Uiso 1 1 calc R . .
C40 C 0.5136(4) 0.3239(5) 0.0104(5) 0.056(2) Uani 1 1 d . . .
H40A H 0.4949 0.3101 -0.0344 0.083 Uiso 1 1 calc R . .
H40B H 0.5479 0.2707 0.0493 0.083 Uiso 1 1 calc R . .
H40C H 0.5495 0.3781 -0.0169 0.083 Uiso 1 1 calc R . .
C41 C 0.4540(4) 0.3744(5) 0.1588(5) 0.0515(19) Uani 1 1 d . . .
H41A H 0.4848 0.3194 0.1994 0.077 Uiso 1 1 calc R . .
H41B H 0.4037 0.392 0.1901 0.077 Uiso 1 1 calc R . .
H41C H 0.4935 0.4255 0.1311 0.077 Uiso 1 1 calc R . .
C42 C 0.3572(4) 0.4572(5) 0.0000(4) 0.0466(18) Uani 1 1 d . . .
H42A H 0.3356 0.4472 -0.0459 0.07 Uiso 1 1 calc R . .
H42B H 0.3977 0.5075 -0.026 0.07 Uiso 1 1 calc R . .
H42C H 0.308 0.4736 0.0331 0.07 Uiso 1 1 calc R . .
C43 C 0.2793(3) -0.0447(4) 0.3075(4) 0.0288(14) Uani 1 1 d . . .
C44 C 0.2249(4) -0.0779(5) 0.3849(4) 0.0394(17) Uani 1 1 d . . .
H44 H 0.2035 -0.0372 0.4101 0.047 Uiso 1 1 calc R . .
C45 C 0.2015(4) -0.1692(5) 0.4256(4) 0.0416(17) Uani 1 1 d . . .
H45 H 0.1655 -0.1901 0.4789 0.05 Uiso 1 1 calc R . .
C46 C 0.2290(4) -0.2307(5) 0.3909(4) 0.0389(16) Uani 1 1 d . . .
C47 C 0.2834(4) -0.1977(5) 0.3139(5) 0.0436(18) Uani 1 1 d . . .
H47 H 0.3039 -0.2384 0.2886 0.052 Uiso 1 1 calc R . .
C48 C 0.3084(4) -0.1077(5) 0.2735(4) 0.0411(17) Uani 1 1 d . . .
H48 H 0.3462 -0.0881 0.2215 0.049 Uiso 1 1 calc R . .
C49 C 0.2030(4) -0.3272(5) 0.4333(5) 0.0494(19) Uani 1 1 d . . .
C50 C 0.1955(6) -0.3773(5) 0.5221(6) 0.073(3) Uani 1 1 d . . .
H50 H 0.2083 -0.3496 0.5573 0.087 Uiso 1 1 calc R . .
C51 C 0.1693(7) -0.4685(7) 0.5608(8) 0.104(4) Uani 1 1 d . . .
H51 H 0.1654 -0.503 0.622 0.125 Uiso 1 1 calc R . .
C52 C 0.1487(7) -0.5087(7) 0.5088(11) 0.118(6) Uani 1 1 d . . .
H52 H 0.1295 -0.57 0.5345 0.142 Uiso 1 1 calc R . .
C53 C 0.1565(8) -0.4589(8) 0.4208(11) 0.123(5) Uani 1 1 d . . .
H53 H 0.1447 -0.4862 0.3848 0.147 Uiso 1 1 calc R . .
C54 C 0.1814(6) -0.3701(6) 0.3850(7) 0.080(3) Uani 1 1 d . . .
H54 H 0.1842 -0.3358 0.3238 0.096 Uiso 1 1 calc R . .
C55 C 0.3497(4) 0.1982(4) 0.0164(4) 0.0323(15) Uani 1 1 d . . .
C56 C 0.3176(4) 0.2782(4) -0.0481(4) 0.0336(15) Uani 1 1 d . . .
H56 H 0.2873 0.3238 -0.0328 0.04 Uiso 1 1 calc R . .
C57 C 0.3277(4) 0.2950(5) -0.1346(4) 0.0377(16) Uani 1 1 d . . .
H57 H 0.3038 0.3509 -0.1767 0.045 Uiso 1 1 calc R . .
C58 C 0.3728(4) 0.2307(5) -0.1605(4) 0.0364(16) Uani 1 1 d . . .
C59 C 0.4046(4) 0.1491(5) -0.0958(4) 0.0392(16) Uani 1 1 d . . .
H59 H 0.4348 0.1034 -0.1109 0.047 Uiso 1 1 calc R . .
C60 C 0.3931(4) 0.1335(5) -0.0105(4) 0.0377(16) Uani 1 1 d . . .
H60 H 0.4154 0.0768 0.0319 0.045 Uiso 1 1 calc R . .
C61 C 0.3872(4) 0.2486(5) -0.2534(5) 0.0443(18) Uani 1 1 d . . .
C62 C 0.3256(5) 0.2970(6) -0.3102(5) 0.055(2) Uani 1 1 d . . .
H62 H 0.2734 0.3208 -0.2902 0.066 Uiso 1 1 calc R . .
C63 C 0.3384(6) 0.3117(7) -0.3961(6) 0.076(3) Uani 1 1 d . . .
H63 H 0.2944 0.3433 -0.434 0.091 Uiso 1 1 calc R . .
C64 C 0.4161(7) 0.2799(7) -0.4266(6) 0.075(3) Uani 1 1 d . . .
H64 H 0.4256 0.2906 -0.4855 0.09 Uiso 1 1 calc R . .
C65 C 0.4783(6) 0.2336(6) -0.3717(6) 0.076(3) Uani 1 1 d . . .
H65 H 0.5313 0.2116 -0.3924 0.091 Uiso 1 1 calc R . .
C66 C 0.4646(5) 0.2181(5) -0.2850(5) 0.057(2) Uani 1 1 d . . .
H66 H 0.5087 0.1864 -0.2473 0.068 Uiso 1 1 calc R . .
C67 C -0.1778(5) 0.2768(7) 0.2691(6) 0.092(3) Uani 1 1 d . . .
H67A H -0.1876 0.2778 0.3264 0.111 Uiso 1 1 calc R . .
H67B H -0.1891 0.2144 0.2763 0.111 Uiso 1 1 calc R . .
C68 C -0.2353(7) 0.3487(9) 0.2069(10) 0.157(6) Uani 1 1 d . . .
H68A H -0.2899 0.361 0.2377 0.188 Uiso 1 1 calc R . .
H68B H -0.2502 0.3291 0.1637 0.188 Uiso 1 1 calc R . .
C69 C -0.1821(6) 0.4326(8) 0.1642(8) 0.122(4) Uani 1 1 d . . .
H69A H -0.2012 0.4755 0.1067 0.146 Uiso 1 1 calc R . .
H69B H -0.1844 0.4658 0.2007 0.146 Uiso 1 1 calc R . .
C70 C -0.0936(5) 0.3895(6) 0.1565(5) 0.072(3) Uani 1 1 d . . .
H70A H -0.084 0.3816 0.1024 0.086 Uiso 1 1 calc R . .
H70B H -0.0481 0.4287 0.1558 0.086 Uiso 1 1 calc R . .
C71 C 0.6131(5) 0.1413(8) 0.2459(8) 0.101(4) Uani 1 1 d . . .
H71A H 0.6138 0.1265 0.3078 0.121 Uiso 1 1 calc R . .
H71B H 0.6235 0.2078 0.2108 0.121 Uiso 1 1 calc R . .
C72 C 0.6785(6) 0.0856(10) 0.2213(12) 0.171(7) Uani 1 1 d . . .
H72A H 0.712 0.125 0.1664 0.205 Uiso 1 1 calc R . .
H72B H 0.7196 0.056 0.2665 0.205 Uiso 1 1 calc R . .
C73 C 0.6386(6) 0.0173(9) 0.2108(9) 0.126(5) Uani 1 1 d . . .
H73A H 0.6437 -0.0431 0.262 0.152 Uiso 1 1 calc R . .
H73B H 0.666 0.0106 0.1588 0.152 Uiso 1 1 calc R . .
C74 C 0.5469(5) 0.0493(7) 0.2011(7) 0.092(3) Uani 1 1 d . . .
H74A H 0.5352 0.0744 0.1396 0.11 Uiso 1 1 calc R . .
H74B H 0.5084 -0.0025 0.236 0.11 Uiso 1 1 calc R . .
O3 O 0.4752(13) 0.5506(13) -0.3350(13) 0.329(9) Uiso 1 1 d D . .
C75 C 0.5846(14) 0.4546(16) -0.3351(15) 0.288(11) Uiso 1 1 d D . .
H75A H 0.6008 0.3948 -0.3362 0.432 Uiso 1 1 calc R . .
H75B H 0.5775 0.4463 -0.275 0.432 Uiso 1 1 calc R . .
H75C H 0.6305 0.4979 -0.368 0.432 Uiso 1 1 calc R . .
C76 C 0.4975(15) 0.4937(16) -0.3764(16) 0.280(12) Uiso 1 1 d D . .
H76A H 0.5061 0.5289 -0.4402 0.336 Uiso 1 1 calc R . .
H76B H 0.4552 0.4454 -0.3601 0.336 Uiso 1 1 calc R . .
C77 C 0.3998(14) 0.5888(19) -0.376(2) 0.345(15) Uiso 1 1 d D . .
H77A H 0.3488 0.5594 -0.3355 0.414 Uiso 1 1 calc R . .
H77B H 0.4012 0.5743 -0.4262 0.414 Uiso 1 1 calc R . .
C78 C 0.3877(13) 0.6950(17) -0.4085(15) 0.279(11) Uiso 1 1 d D . .
H78A H 0.3285 0.7155 -0.4255 0.419 Uiso 1 1 calc R . .
H78B H 0.4301 0.7256 -0.4584 0.419 Uiso 1 1 calc R . .
H78C H 0.397 0.7111 -0.3619 0.419 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 0.02483(14) 0.02683(16) 0.02881(16) -0.01225(12) -0.00372(10) 0.00053(10)
Li1 0.021(5) 0.060(8) 0.048(7) -0.032(6) -0.003(4) -0.002(5)
Li2 0.024(5) 0.061(8) 0.054(8) -0.024(7) -0.010(5) 0.004(5)
Si1 0.0338(9) 0.0337(11) 0.0351(11) -0.0135(9) -0.0027(7) -0.0076(8)
Si2 0.0355(10) 0.0460(12) 0.0308(11) -0.0215(10) -0.0020(7) 0.0005(9)
Si3 0.0448(11) 0.0366(12) 0.0397(12) -0.0175(10) -0.0187(8) 0.0070(9)
Si4 0.0319(10) 0.0353(11) 0.0468(12) -0.0200(10) 0.0064(8) -0.0081(8)
O1 0.035(3) 0.063(4) 0.053(3) -0.025(3) -0.002(2) 0.005(2)
O2 0.033(3) 0.064(4) 0.086(4) -0.040(3) -0.011(2) 0.007(2)
N1 0.031(3) 0.027(3) 0.026(3) -0.012(2) -0.003(2) -0.002(2)
N2 0.039(3) 0.025(3) 0.023(3) -0.009(2) -0.001(2) -0.003(2)
N3 0.031(3) 0.024(3) 0.030(3) -0.013(3) -0.006(2) 0.002(2)
N4 0.028(3) 0.030(3) 0.038(3) -0.021(3) -0.002(2) -0.003(2)
C1 0.026(3) 0.021(3) 0.025(3) -0.007(3) -0.002(2) 0.002(3)
C2 0.028(3) 0.021(3) 0.027(3) -0.010(3) -0.001(2) 0.001(3)
C3 0.030(3) 0.029(4) 0.034(4) -0.020(3) 0.000(3) -0.002(3)
C4 0.065(5) 0.055(5) 0.043(5) -0.018(4) 0.007(4) -0.021(4)
C5 0.041(4) 0.060(5) 0.061(5) -0.020(4) -0.016(3) -0.009(4)
C6 0.053(4) 0.032(4) 0.051(5) -0.012(4) 0.005(3) -0.015(3)
C7 0.046(4) 0.080(6) 0.034(4) -0.024(4) 0.006(3) -0.018(4)
C8 0.051(4) 0.075(6) 0.048(5) -0.037(5) -0.006(3) 0.016(4)
C9 0.048(4) 0.056(5) 0.034(4) -0.022(4) -0.007(3) -0.007(4)
C10 0.024(3) 0.024(3) 0.023(3) -0.009(3) -0.007(2) 0.001(2)
C11 0.034(3) 0.023(4) 0.037(4) -0.015(3) -0.009(3) 0.007(3)
C12 0.043(4) 0.031(4) 0.031(4) -0.007(3) -0.012(3) 0.001(3)
C13 0.036(3) 0.029(4) 0.029(4) -0.012(3) -0.006(3) -0.002(3)
C14 0.046(4) 0.026(4) 0.030(4) -0.012(3) -0.003(3) 0.003(3)
C15 0.040(4) 0.031(4) 0.033(4) -0.010(3) -0.008(3) -0.001(3)
C16 0.039(4) 0.033(4) 0.028(4) -0.005(3) -0.002(3) -0.013(3)
C17 0.056(4) 0.041(4) 0.034(4) -0.015(4) -0.017(3) 0.001(3)
C18 0.072(5) 0.050(5) 0.043(5) -0.010(4) -0.023(4) -0.014(4)
C19 0.074(5) 0.051(5) 0.033(4) -0.017(4) -0.001(4) -0.022(4)
C20 0.069(5) 0.060(6) 0.044(5) -0.033(4) -0.001(4) -0.001(4)
C21 0.051(4) 0.053(5) 0.036(4) -0.020(4) -0.005(3) 0.005(4)
C22 0.026(3) 0.034(4) 0.036(4) -0.020(3) -0.002(3) 0.002(3)
C23 0.037(3) 0.027(4) 0.032(4) -0.015(3) -0.007(3) 0.003(3)
C24 0.038(4) 0.031(4) 0.037(4) -0.013(3) -0.006(3) 0.004(3)
C25 0.034(3) 0.029(4) 0.029(4) -0.016(3) 0.002(3) -0.002(3)
C26 0.031(3) 0.036(4) 0.037(4) -0.021(3) -0.008(3) -0.001(3)
C27 0.033(3) 0.034(4) 0.033(4) -0.016(3) -0.004(3) 0.006(3)
C28 0.047(4) 0.031(4) 0.037(4) -0.018(3) -0.003(3) -0.005(3)
C29 0.042(4) 0.040(5) 0.051(5) -0.021(4) 0.005(3) -0.010(3)
C30 0.054(5) 0.052(5) 0.058(5) -0.028(4) 0.005(4) -0.019(4)
C31 0.085(6) 0.043(5) 0.056(5) -0.029(4) 0.002(4) -0.024(5)
C32 0.072(5) 0.027(4) 0.058(5) -0.019(4) -0.012(4) -0.003(4)
C33 0.055(4) 0.030(4) 0.047(5) -0.016(4) -0.011(3) -0.004(3)
C34 0.023(3) 0.031(4) 0.035(4) -0.015(3) -0.001(3) 0.001(3)
C35 0.025(3) 0.025(4) 0.037(4) -0.019(3) -0.001(3) -0.001(3)
C36 0.027(3) 0.030(4) 0.035(4) -0.016(3) -0.004(3) -0.003(3)
C37 0.068(5) 0.036(5) 0.063(5) -0.016(4) -0.038(4) 0.016(4)
C38 0.087(6) 0.069(6) 0.039(5) -0.029(5) -0.002(4) -0.008(5)
C39 0.051(4) 0.055(5) 0.055(5) -0.032(4) -0.021(3) 0.005(4)
C40 0.041(4) 0.060(5) 0.069(6) -0.033(5) 0.012(4) -0.014(4)
C41 0.047(4) 0.049(5) 0.060(5) -0.024(4) -0.002(3) -0.010(4)
C42 0.042(4) 0.040(4) 0.053(5) -0.017(4) 0.005(3) -0.007(3)
C43 0.026(3) 0.029(4) 0.034(4) -0.016(3) -0.006(3) 0.002(3)
C44 0.040(4) 0.045(5) 0.044(4) -0.030(4) -0.004(3) 0.002(3)
C45 0.047(4) 0.038(4) 0.043(4) -0.022(4) 0.009(3) -0.010(3)
C46 0.039(4) 0.027(4) 0.048(5) -0.014(4) -0.007(3) -0.004(3)
C47 0.054(4) 0.035(4) 0.048(5) -0.026(4) 0.000(3) 0.004(3)
C48 0.046(4) 0.031(4) 0.034(4) -0.007(3) 0.004(3) 0.006(3)
C49 0.043(4) 0.031(4) 0.071(6) -0.022(4) 0.007(4) -0.006(3)
C50 0.103(7) 0.032(5) 0.073(7) -0.023(5) 0.035(5) -0.012(4)
C51 0.120(9) 0.042(6) 0.113(9) -0.021(6) 0.068(7) -0.006(6)
C52 0.075(7) 0.037(7) 0.230(17) -0.061(9) 0.058(9) -0.024(5)
C53 0.112(9) 0.058(8) 0.211(17) -0.069(10) -0.007(10) -0.022(7)
C54 0.090(7) 0.045(6) 0.115(9) -0.039(6) -0.020(6) -0.014(5)
C55 0.035(3) 0.033(4) 0.027(4) -0.013(3) 0.004(3) -0.001(3)
C56 0.032(3) 0.031(4) 0.035(4) -0.013(3) 0.003(3) -0.003(3)
C57 0.037(4) 0.032(4) 0.038(4) -0.009(3) -0.005(3) -0.001(3)
C58 0.041(4) 0.040(4) 0.030(4) -0.017(3) 0.003(3) -0.012(3)
C59 0.046(4) 0.037(4) 0.036(4) -0.019(4) -0.002(3) 0.002(3)
C60 0.039(4) 0.037(4) 0.037(4) -0.016(3) -0.004(3) 0.001(3)
C61 0.049(4) 0.042(5) 0.043(5) -0.020(4) 0.001(3) -0.008(3)
C62 0.051(4) 0.069(6) 0.050(5) -0.029(5) -0.005(4) -0.014(4)
C63 0.080(6) 0.099(8) 0.052(6) -0.030(6) -0.011(5) -0.023(6)
C64 0.118(8) 0.082(7) 0.039(5) -0.037(5) 0.001(5) -0.021(6)
C65 0.109(7) 0.067(7) 0.048(6) -0.027(5) 0.008(5) 0.001(5)
C66 0.082(6) 0.050(5) 0.032(4) -0.014(4) -0.001(4) 0.001(4)
C67 0.043(5) 0.092(8) 0.105(8) -0.013(7) 0.004(5) -0.004(5)
C68 0.056(7) 0.113(11) 0.235(16) -0.007(11) -0.052(8) 0.006(7)
C69 0.063(7) 0.101(10) 0.165(12) -0.025(9) -0.033(7) 0.027(7)
C70 0.058(5) 0.079(7) 0.061(6) -0.015(5) -0.021(4) 0.014(5)
C71 0.029(4) 0.138(10) 0.181(11) -0.109(9) -0.029(5) 0.012(5)
C72 0.041(6) 0.171(14) 0.36(2) -0.177(16) -0.030(9) 0.024(7)
C73 0.063(7) 0.139(12) 0.236(15) -0.136(12) -0.039(8) 0.031(7)
C74 0.052(5) 0.096(8) 0.165(10) -0.090(8) -0.035(6) 0.028(5)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N3 2.304(4) . ?
Yb N1 2.308(5) . ?
Yb N2 2.314(4) . ?
Yb N4 2.323(5) . ?
Yb C3 2.517(6) . ?
Yb C1 2.523(5) . ?
Yb C36 2.536(6) . ?
Yb C34 2.537(6) . ?
Yb C2 2.561(6) . ?
Yb C35 2.570(5) . ?
Yb Li2 3.083(9) . ?
Yb Li1 3.102(9) . ?
Li1 O1 1.949(10) . ?
Li1 N1 1.970(11) . ?
Li1 N2 2.039(12) . ?
Li2 O2 1.914(11) . ?
Li2 N4 1.997(12) . ?
Li2 N3 2.007(12) . ?
Si1 N1 1.725(5) . ?
Si1 C6 1.851(7) . ?
Si1 C5 1.880(6) . ?
Si1 C4 1.890(7) . ?
Si2 N2 1.721(5) . ?
Si2 C9 1.869(6) . ?
Si2 C8 1.870(7) . ?
Si2 C7 1.881(7) . ?
Si3 N3 1.721(5) . ?
Si3 C37 1.872(6) . ?
Si3 C38 1.882(7) . ?
Si3 C39 1.887(7) . ?
Si4 N4 1.727(5) . ?
Si4 C41 1.872(7) . ?
Si4 C42 1.874(7) . ?
Si4 C40 1.875(6) . ?
O1 C67 1.433(9) . ?
O1 C70 1.446(9) . ?
O2 C71 1.431(9) . ?
O2 C74 1.432(9) . ?
N1 C1 1.416(7) . ?
N2 C3 1.412(7) . ?
N3 C34 1.408(7) . ?
N4 C36 1.402(7) . ?
C1 C2 1.418(8) . ?
C1 C10 1.467(8) . ?
C2 C3 1.426(8) . ?
C3 C22 1.475(8) . ?
C10 C15 1.395(8) . ?
C10 C11 1.410(8) . ?
C11 C12 1.378(8) . ?
C12 C13 1.383(8) . ?
C13 C14 1.404(8) . ?
C13 C16 1.496(8) . ?
C14 C15 1.367(8) . ?
C16 C17 1.385(8) . ?
C16 C21 1.392(9) . ?
C17 C18 1.394(9) . ?
C18 C19 1.379(10) . ?
C19 C20 1.355(10) . ?
C20 C21 1.358(9) . ?
C22 C23 1.387(8) . ?
C22 C27 1.394(8) . ?
C23 C24 1.383(9) . ?
C24 C25 1.401(8) . ?
C25 C26 1.412(8) . ?
C25 C28 1.473(9) . ?
C26 C27 1.377(8) . ?
C28 C33 1.389(9) . ?
C28 C29 1.395(9) . ?
C29 C30 1.383(9) . ?
C30 C31 1.380(10) . ?
C31 C32 1.378(10) . ?
C32 C33 1.379(9) . ?
C34 C35 1.443(8) . ?
C34 C43 1.473(8) . ?
C35 C36 1.410(8) . ?
C36 C55 1.479(8) . ?
C43 C48 1.398(8) . ?
C43 C44 1.399(8) . ?
C44 C45 1.387(9) . ?
C45 C46 1.381(9) . ?
C46 C47 1.391(9) . ?
C46 C49 1.472(9) . ?
C47 C48 1.375(9) . ?
C49 C50 1.377(11) . ?
C49 C54 1.387(11) . ?
C50 C51 1.401(12) . ?
C51 C52 1.402(16) . ?
C52 C53 1.366(17) . ?
C53 C54 1.361(13) . ?
C55 C56 1.377(8) . ?
C55 C60 1.402(8) . ?
C56 C57 1.388(8) . ?
C57 C58 1.396(8) . ?
C58 C59 1.390(9) . ?
C58 C61 1.492(9) . ?
C59 C60 1.373(8) . ?
C61 C62 1.377(9) . ?
C61 C66 1.387(9) . ?
C62 C63 1.389(10) . ?
C63 C64 1.391(11) . ?
C64 C65 1.361(12) . ?
C65 C66 1.399(10) . ?
C67 C68 1.494(13) . ?
C68 C69 1.496(15) . ?
C69 C70 1.490(11) . ?
C71 C72 1.435(13) . ?
C72 C73 1.406(14) . ?
C73 C74 1.464(11) . ?
O3 C77 1.388(18) . ?
O3 C76 1.388(18) . ?
C75 C76 1.550(19) . ?
C77 C78 1.550(19) . ?

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
N3 Yb N1 125.52(17) . . ?
N3 Yb N2 114.77(16) . . ?
N1 Yb N2 79.33(16) . . ?
N3 Yb N4 80.09(17) . . ?
N1 Yb N4 137.11(17) . . ?
N2 Yb N4 124.36(17) . . ?
N3 Yb C3 141.06(18) . . ?
N1 Yb C3 79.56(18) . . ?
N2 Yb C3 33.66(17) . . ?
N4 Yb C3 101.43(18) . . ?
N3 Yb C1 154.62(18) . . ?
N1 Yb C1 33.72(17) . . ?
N2 Yb C1 80.38(17) . . ?
N4 Yb C1 108.97(17) . . ?
C3 Yb C1 62.05(19) . . ?
N3 Yb C36 79.90(17) . . ?
N1 Yb C36 110.78(17) . . ?
N2 Yb C36 153.76(19) . . ?
N4 Yb C36 33.17(17) . . ?
C3 Yb C36 122.10(19) . . ?
C1 Yb C36 94.88(18) . . ?
N3 Yb C34 33.37(17) . . ?
N1 Yb C34 103.30(18) . . ?
N2 Yb C34 141.39(18) . . ?
N4 Yb C34 80.00(18) . . ?
C3 Yb C34 174.2(2) . . ?
C1 Yb C34 122.97(19) . . ?
C36 Yb C34 61.87(19) . . ?
N3 Yb C2 172.96(18) . . ?
N1 Yb C2 60.39(18) . . ?
N2 Yb C2 60.97(17) . . ?
N4 Yb C2 97.69(17) . . ?
C3 Yb C2 32.61(18) . . ?
C1 Yb C2 32.38(18) . . ?
C36 Yb C2 101.94(18) . . ?
C34 Yb C2 153.1(2) . . ?
N3 Yb C35 60.81(17) . . ?
N1 Yb C35 99.81(17) . . ?
N2 Yb C35 173.95(18) . . ?
N4 Yb C35 60.15(17) . . ?
C3 Yb C35 152.3(2) . . ?
C1 Yb C35 102.28(18) . . ?
C36 Yb C35 32.05(18) . . ?
C34 Yb C35 32.81(18) . . ?
C2 Yb C35 123.88(18) . . ?
N3 Yb Li2 40.6(3) . . ?
N1 Yb Li2 155.4(3) . . ?
N2 Yb Li2 123.5(3) . . ?
N4 Yb Li2 40.4(3) . . ?
C3 Yb Li2 124.1(3) . . ?
C1 Yb Li2 147.2(3) . . ?
C36 Yb Li2 53.4(3) . . ?
C34 Yb Li2 53.8(3) . . ?
C2 Yb Li2 135.7(3) . . ?
C35 Yb Li2 56.5(3) . . ?
N3 Yb Li1 123.3(2) . . ?
N1 Yb Li1 39.4(2) . . ?
N2 Yb Li1 41.1(2) . . ?
N4 Yb Li1 154.8(3) . . ?
C3 Yb Li1 55.0(3) . . ?
C1 Yb Li1 54.6(2) . . ?
C36 Yb Li1 148.3(2) . . ?
C34 Yb Li1 124.4(3) . . ?
C2 Yb Li1 57.9(2) . . ?
C35 Yb Li1 136.6(3) . . ?
Li2 Yb Li1 158.0(3) . . ?
O1 Li1 N1 125.1(6) . . ?
O1 Li1 N2 119.5(6) . . ?
N1 Li1 N2 94.7(4) . . ?
O2 Li2 N4 123.5(6) . . ?
O2 Li2 N3 125.1(7) . . ?
N4 Li2 N3 96.1(5) . . ?
N1 Si1 C6 118.2(3) . . ?
N1 Si1 C5 111.1(3) . . ?
C6 Si1 C5 108.3(3) . . ?
N1 Si1 C4 104.1(3) . . ?
C6 Si1 C4 105.6(3) . . ?
C5 Si1 C4 108.9(3) . . ?
N1 Si1 Li1 43.1(3) . . ?
C6 Si1 Li1 150.8(3) . . ?
C5 Si1 Li1 100.4(3) . . ?
C4 Si1 Li1 68.4(3) . . ?
N2 Si2 C9 114.8(3) . . ?
N2 Si2 C8 113.8(3) . . ?
C9 Si2 C8 109.4(3) . . ?
N2 Si2 C7 105.3(3) . . ?
C9 Si2 C7 106.5(3) . . ?
C8 Si2 C7 106.3(3) . . ?
N2 Si2 Li1 42.3(3) . . ?
C9 Si2 Li1 145.3(3) . . ?
C8 Si2 Li1 104.8(3) . . ?
C7 Si2 Li1 68.4(3) . . ?
N3 Si3 C37 113.1(3) . . ?
N3 Si3 C38 116.7(3) . . ?
C37 Si3 C38 107.8(4) . . ?
N3 Si3 C39 104.8(3) . . ?
C37 Si3 C39 108.0(3) . . ?
C38 Si3 C39 105.8(3) . . ?
N3 Si3 Li2 42.6(3) . . ?
C37 Si3 Li2 101.3(3) . . ?
C38 Si3 Li2 150.3(3) . . ?
C39 Si3 Li2 70.1(3) . . ?
N4 Si4 C41 104.9(3) . . ?
N4 Si4 C42 116.9(3) . . ?
C41 Si4 C42 106.3(3) . . ?
N4 Si4 C40 111.9(3) . . ?
C41 Si4 C40 108.1(3) . . ?
C42 Si4 C40 108.3(3) . . ?
N4 Si4 Li2 40.5(3) . . ?
C41 Si4 Li2 72.5(3) . . ?
C42 Si4 Li2 150.4(3) . . ?
C40 Si4 Li2 99.8(3) . . ?
C67 O1 C70 108.9(5) . . ?
C67 O1 Li1 132.1(6) . . ?
C70 O1 Li1 118.7(5) . . ?
C71 O2 C74 108.5(6) . . ?
C71 O2 Li2 131.5(6) . . ?
C74 O2 Li2 119.8(6) . . ?
C1 N1 Si1 130.7(4) . . ?
C1 N1 Li1 100.6(5) . . ?
Si1 N1 Li1 100.2(4) . . ?
C1 N1 Yb 81.5(3) . . ?
Si1 N1 Yb 141.1(3) . . ?
Li1 N1 Yb 92.6(3) . . ?
C3 N2 Si2 127.6(4) . . ?
C3 N2 Li1 98.5(5) . . ?
Si2 N2 Li1 103.0(4) . . ?
C3 N2 Yb 81.1(3) . . ?
Si2 N2 Yb 144.6(3) . . ?
Li1 N2 Yb 90.7(3) . . ?
C34 N3 Si3 129.5(4) . . ?
C34 N3 Li2 97.0(5) . . ?
Si3 N3 Li2 101.9(4) . . ?
C34 N3 Yb 82.4(3) . . ?
Si3 N3 Yb 142.5(3) . . ?
Li2 N3 Yb 91.0(4) . . ?
C36 N4 Si4 128.1(4) . . ?
C36 N4 Li2 96.8(5) . . ?
Si4 N4 Li2 105.3(4) . . ?
C36 N4 Yb 81.8(3) . . ?
Si4 N4 Yb 142.3(3) . . ?
Li2 N4 Yb 90.8(4) . . ?
N1 C1 C2 120.3(5) . . ?
N1 C1 C10 121.1(5) . . ?
C2 C1 C10 118.6(5) . . ?
N1 C1 Yb 64.8(3) . . ?
C2 C1 Yb 75.3(3) . . ?
C10 C1 Yb 131.4(3) . . ?
N1 C1 Li1 47.4(4) . . ?
C2 C1 Li1 80.8(4) . . ?
C10 C1 Li1 149.4(4) . . ?
Yb C1 Li1 74.0(3) . . ?
C1 C2 C3 131.9(6) . . ?
C1 C2 Yb 72.3(3) . . ?
C3 C2 Yb 72.0(3) . . ?
N2 C3 C2 122.0(5) . . ?
N2 C3 C22 120.1(5) . . ?
C2 C3 C22 117.9(5) . . ?
N2 C3 Yb 65.3(3) . . ?
C2 C3 Yb 75.4(3) . . ?
C22 C3 Yb 133.7(4) . . ?
N2 C3 Li1 49.7(4) . . ?
C2 C3 Li1 80.1(4) . . ?
C22 C3 Li1 148.3(4) . . ?
Yb C3 Li1 73.8(3) . . ?
C15 C10 C11 115.9(5) . . ?
C15 C10 C1 121.1(5) . . ?
C11 C10 C1 123.0(5) . . ?
C12 C11 C10 121.3(5) . . ?
C11 C12 C13 122.6(6) . . ?
C12 C13 C14 116.0(6) . . ?
C12 C13 C16 123.5(6) . . ?
C14 C13 C16 120.5(6) . . ?
C15 C14 C13 122.1(6) . . ?
C14 C15 C10 122.2(6) . . ?
C17 C16 C21 118.0(6) . . ?
C17 C16 C13 120.9(6) . . ?
C21 C16 C13 121.1(5) . . ?
C16 C17 C18 119.8(6) . . ?
C19 C18 C17 120.7(7) . . ?
C20 C19 C18 119.0(7) . . ?
C19 C20 C21 121.3(7) . . ?
C20 C21 C16 121.3(6) . . ?
C23 C22 C27 115.8(6) . . ?
C23 C22 C3 122.2(6) . . ?
C27 C22 C3 121.8(6) . . ?
C24 C23 C22 122.0(6) . . ?
C23 C24 C25 122.1(6) . . ?
C24 C25 C26 116.1(6) . . ?
C24 C25 C28 121.6(6) . . ?
C26 C25 C28 122.3(6) . . ?
C27 C26 C25 120.5(6) . . ?
C26 C27 C22 123.4(6) . . ?
C33 C28 C29 117.9(6) . . ?
C33 C28 C25 120.5(6) . . ?
C29 C28 C25 121.6(6) . . ?
C30 C29 C28 120.8(7) . . ?
C31 C30 C29 120.5(7) . . ?
C32 C31 C30 119.2(7) . . ?
C31 C32 C33 120.6(7) . . ?
C32 C33 C28 121.0(7) . . ?
N3 C34 C35 120.7(6) . . ?
N3 C34 C43 122.4(5) . . ?
C35 C34 C43 116.9(6) . . ?
N3 C34 Yb 64.2(3) . . ?
C35 C34 Yb 74.8(3) . . ?
C43 C34 Yb 133.6(4) . . ?
N3 C34 Li2 50.3(4) . . ?
C35 C34 Li2 79.0(4) . . ?
C43 C34 Li2 149.4(5) . . ?
Yb C34 Li2 74.0(3) . . ?
C36 C35 C34 132.2(6) . . ?
C36 C35 Yb 72.7(3) . . ?
C34 C35 Yb 72.3(3) . . ?
N4 C36 C35 122.1(5) . . ?
N4 C36 C55 121.5(6) . . ?
C35 C36 C55 116.4(5) . . ?
N4 C36 Yb 65.0(3) . . ?
C35 C36 Yb 75.3(3) . . ?
C55 C36 Yb 135.1(4) . . ?
N4 C36 Li2 50.4(4) . . ?
C35 C36 Li2 80.1(5) . . ?
C55 C36 Li2 147.6(5) . . ?
Yb C36 Li2 74.2(3) . . ?
C48 C43 C44 116.7(6) . . ?
C48 C43 C34 121.4(5) . . ?
C44 C43 C34 121.9(6) . . ?
C45 C44 C43 121.1(6) . . ?
C46 C45 C44 121.8(6) . . ?
C45 C46 C47 117.0(6) . . ?
C45 C46 C49 121.8(6) . . ?
C47 C46 C49 121.2(6) . . ?
C48 C47 C46 121.9(6) . . ?
C47 C48 C43 121.4(6) . . ?
C50 C49 C54 117.3(8) . . ?
C50 C49 C46 121.9(8) . . ?
C54 C49 C46 120.7(8) . . ?
C49 C50 C51 120.7(10) . . ?
C50 C51 C52 119.6(11) . . ?
C53 C52 C51 119.5(11) . . ?
C54 C53 C52 119.6(13) . . ?
C53 C54 C49 123.3(11) . . ?
C56 C55 C60 115.8(6) . . ?
C56 C55 C36 122.4(5) . . ?
C60 C55 C36 121.8(6) . . ?
C55 C56 C57 122.7(6) . . ?
C56 C57 C58 120.7(6) . . ?
C59 C58 C57 117.1(6) . . ?
C59 C58 C61 121.2(6) . . ?
C57 C58 C61 121.7(6) . . ?
C60 C59 C58 121.2(6) . . ?
C59 C60 C55 122.4(6) . . ?
C62 C61 C66 118.3(7) . . ?
C62 C61 C58 121.4(6) . . ?
C66 C61 C58 120.2(6) . . ?
C61 C62 C63 121.2(7) . . ?
C62 C63 C64 119.7(8) . . ?
C65 C64 C63 119.8(8) . . ?
C64 C65 C66 120.2(8) . . ?
C61 C66 C65 120.7(7) . . ?
O1 C67 C68 105.2(8) . . ?
C67 C68 C69 104.3(8) . . ?
C70 C69 C68 100.8(9) . . ?
O1 C70 C69 106.2(7) . . ?
O2 C71 C72 106.2(8) . . ?
C73 C72 C71 109.6(9) . . ?
C72 C73 C74 105.6(9) . . ?
O2 C74 C73 106.9(8) . . ?
C77 O3 C76 95(2) . . ?
O3 C76 C75 95.5(17) . . ?
O3 C77 C78 113.8(18) . . ?

#===END