# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Yingming Yao.'
'Qi Shen.'
'Song Sun.'
'Xiaoping Xu.'
'Yong Zhang.'
'Zhongjian Zhang.'

_publ_contact_author_name        'Yingming Yao'
_publ_contact_author_email       YAOYM@SUDA.EDU.CN

_publ_section_title              
;
Facile syntheses of bimetallic ytterbium bisamides
stabilized by a flexible bridged bis(phenolato) ligand
and the cooperativity effect for the polymerization of L-lactide
;

# Attachment 'CC-1.cif'

data_complexl
_database_code_depnum_ccdc_archive 'CCDC 742931'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H140 Cl2 Li2 N6 O4 Si8 Yb2, 2(C7 H8)'
_chemical_formula_sum            'C80 H156 Cl2 Li2 N6 O4 Si8 Yb2'
_chemical_formula_weight         1921.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   16.5951(16)
_cell_length_b                   12.1850(10)
_cell_length_c                   25.657(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.936(2)
_cell_angle_gamma                90.00
_cell_volume                     5110.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    19021
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.3

_exptl_crystal_description       block
_exptl_crystal_colour            light-Yellow
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48499
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.35
_reflns_number_total             9342
_reflns_number_gt                8438
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+6.6371P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9342
_refine_ls_number_parameters     481
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.208601(11) 0.177734(15) 0.420548(7) 0.03289(8) Uani 1 1 d . . .
Cl1 Cl 0.35806(7) 0.23993(10) 0.42735(5) 0.0479(3) Uani 1 1 d . . .
Si1 Si 0.12658(9) 0.43628(11) 0.39915(6) 0.0490(3) Uani 1 1 d . . .
Si2 Si 0.01210(8) 0.24840(13) 0.37540(6) 0.0532(4) Uani 1 1 d . . .
Si3 Si 0.23955(9) 0.07389(12) 0.30928(5) 0.0512(4) Uani 1 1 d . . .
Si4 Si 0.16990(9) -0.09125(12) 0.37691(7) 0.0577(4) Uani 1 1 d . . .
O1 O 0.24312(17) 0.1344(2) 0.50048(11) 0.0366(7) Uani 1 1 d . . .
O2 O 0.4231(2) 0.2548(3) 0.56752(14) 0.0584(9) Uani 1 1 d . . .
N1 N 0.4152(2) 0.0045(3) 0.50817(13) 0.0333(8) Uani 1 1 d . . .
N2 N 0.1089(2) 0.2967(3) 0.39979(14) 0.0386(9) Uani 1 1 d . . .
N3 N 0.2026(2) 0.0392(3) 0.36624(14) 0.0419(9) Uani 1 1 d . . .
C1 C 0.2527(2) 0.0897(3) 0.55001(16) 0.0319(9) Uani 1 1 d . . .
C2 C 0.2177(3) 0.1373(4) 0.59079(17) 0.0369(10) Uani 1 1 d . . .
C3 C 0.2370(3) 0.0884(4) 0.64074(17) 0.0426(11) Uani 1 1 d . . .
H3 H 0.2142 0.1199 0.6688 0.051 Uiso 1 1 calc R . .
C4 C 0.2868(3) -0.0022(4) 0.65228(17) 0.0399(10) Uani 1 1 d . . .
C5 C 0.3173(3) -0.0492(4) 0.61052(17) 0.0396(10) Uani 1 1 d . . .
H5 H 0.3495 -0.1139 0.6166 0.048 Uiso 1 1 calc R . .
C6 C 0.3020(2) -0.0044(3) 0.56005(16) 0.0338(9) Uani 1 1 d . . .
C7 C 0.3403(3) -0.0548(4) 0.51644(17) 0.0381(10) Uani 1 1 d . . .
H7A H 0.3543 -0.1323 0.5254 0.046 Uiso 1 1 calc R . .
H7B H 0.3000 -0.0539 0.4831 0.046 Uiso 1 1 calc R . .
C8 C 0.4383(2) -0.0332(4) 0.45817(16) 0.0356(10) Uani 1 1 d . . .
H8A H 0.3936 -0.0162 0.4284 0.043 Uiso 1 1 calc R . .
H8B H 0.4461 -0.1138 0.4595 0.043 Uiso 1 1 calc R . .
C9 C 0.5164(2) 0.0215(4) 0.44861(16) 0.0373(10) Uani 1 1 d . . .
H9A H 0.5299 -0.0041 0.4145 0.045 Uiso 1 1 calc R . .
H9B H 0.5083 0.1020 0.4464 0.045 Uiso 1 1 calc R . .
C10 C 0.1613(3) 0.2372(4) 0.58220(18) 0.0453(11) Uani 1 1 d . . .
C11 C 0.1315(4) 0.2735(6) 0.6331(2) 0.082(2) Uani 1 1 d . . .
H11A H 0.1014 0.2132 0.6462 0.123 Uiso 1 1 calc R . .
H11B H 0.0955 0.3373 0.6255 0.123 Uiso 1 1 calc R . .
H11C H 0.1787 0.2930 0.6600 0.123 Uiso 1 1 calc R . .
C12 C 0.0862(3) 0.2097(5) 0.5415(2) 0.0574(14) Uani 1 1 d . . .
H12A H 0.1029 0.1913 0.5078 0.086 Uiso 1 1 calc R . .
H12B H 0.0494 0.2732 0.5367 0.086 Uiso 1 1 calc R . .
H12C H 0.0578 0.1469 0.5539 0.086 Uiso 1 1 calc R . .
C13 C 0.2065(4) 0.3356(4) 0.5632(3) 0.0655(16) Uani 1 1 d . . .
H13A H 0.2542 0.3538 0.5900 0.098 Uiso 1 1 calc R . .
H13B H 0.1696 0.3989 0.5576 0.098 Uiso 1 1 calc R . .
H13C H 0.2245 0.3168 0.5299 0.098 Uiso 1 1 calc R . .
C14 C 0.3061(3) -0.0500(4) 0.70819(18) 0.0526(13) Uani 1 1 d D . .
C15 C 0.3911(6) -0.1000(10) 0.7187(3) 0.155(5) Uani 1 1 d . . .
H15A H 0.4302 -0.0483 0.7078 0.232 Uiso 1 1 calc R . .
H15B H 0.3912 -0.1683 0.6986 0.232 Uiso 1 1 calc R . .
H15C H 0.4067 -0.1156 0.7566 0.232 Uiso 1 1 calc R . .
C16 C 0.2439(7) -0.1357(9) 0.7137(3) 0.166(5) Uani 1 1 d . . .
H16A H 0.2522 -0.1619 0.7504 0.249 Uiso 1 1 calc R . .
H16B H 0.2496 -0.1972 0.6900 0.249 Uiso 1 1 calc R . .
H16C H 0.1889 -0.1043 0.7044 0.249 Uiso 1 1 calc R . .
C17 C 0.3099(7) 0.0353(7) 0.7492(2) 0.139(4) Uani 1 1 d D . .
H17A H 0.2555 0.0676 0.7479 0.208 Uiso 1 1 calc R . .
H17B H 0.3485 0.0926 0.7429 0.208 Uiso 1 1 calc R . .
H17C H 0.3281 0.0025 0.7841 0.208 Uiso 1 1 calc R . .
C18 C 0.0783(4) 0.5145(5) 0.4487(2) 0.0706(17) Uani 1 1 d . . .
H18A H 0.0187 0.5075 0.4400 0.106 Uiso 1 1 calc R . .
H18B H 0.0935 0.5921 0.4479 0.106 Uiso 1 1 calc R . .
H18C H 0.0975 0.4848 0.4842 0.106 Uiso 1 1 calc R . .
C19 C 0.0900(5) 0.4993(5) 0.3326(2) 0.086(2) Uani 1 1 d . . .
H19A H 0.1152 0.4613 0.3058 0.130 Uiso 1 1 calc R . .
H19B H 0.1052 0.5771 0.3334 0.130 Uiso 1 1 calc R . .
H19C H 0.0303 0.4926 0.3237 0.130 Uiso 1 1 calc R . .
C20 C 0.2356(4) 0.4682(4) 0.4154(2) 0.0681(16) Uani 1 1 d . . .
H20A H 0.2594 0.4310 0.4484 0.102 Uiso 1 1 calc R . .
H20B H 0.2428 0.5477 0.4199 0.102 Uiso 1 1 calc R . .
H20C H 0.2632 0.4431 0.3867 0.102 Uiso 1 1 calc R . .
C21 C -0.0720(4) 0.3406(6) 0.3891(3) 0.089(2) Uani 1 1 d . . .
H21A H -0.0655 0.3545 0.4272 0.133 Uiso 1 1 calc R . .
H21B H -0.1249 0.3054 0.3768 0.133 Uiso 1 1 calc R . .
H21C H -0.0695 0.4103 0.3703 0.133 Uiso 1 1 calc R . .
C22 C -0.0068(4) 0.1143(6) 0.4058(3) 0.084(2) Uani 1 1 d . . .
H22A H 0.0377 0.0634 0.4024 0.126 Uiso 1 1 calc R . .
H22B H -0.0588 0.0837 0.3877 0.126 Uiso 1 1 calc R . .
H22C H -0.0093 0.1250 0.4433 0.126 Uiso 1 1 calc R . .
C23 C -0.0035(4) 0.2254(6) 0.3025(2) 0.0767(18) Uani 1 1 d . . .
H23A H 0.0087 0.2931 0.2848 0.115 Uiso 1 1 calc R . .
H23B H -0.0604 0.2040 0.2897 0.115 Uiso 1 1 calc R . .
H23C H 0.0330 0.1668 0.2946 0.115 Uiso 1 1 calc R . .
C24 C 0.2344(4) 0.2266(5) 0.2994(2) 0.0619(15) Uani 1 1 d . . .
H24A H 0.1777 0.2514 0.2971 0.093 Uiso 1 1 calc R . .
H24B H 0.2540 0.2454 0.2666 0.093 Uiso 1 1 calc R . .
H24C H 0.2689 0.2629 0.3293 0.093 Uiso 1 1 calc R . .
C25 C 0.1804(4) 0.0153(5) 0.2470(2) 0.081(2) Uani 1 1 d . . .
H25A H 0.1864 -0.0647 0.2474 0.121 Uiso 1 1 calc R . .
H25B H 0.2012 0.0455 0.2165 0.121 Uiso 1 1 calc R . .
H25C H 0.1224 0.0343 0.2444 0.121 Uiso 1 1 calc R . .
C26 C 0.3492(4) 0.0340(6) 0.3115(2) 0.0779(19) Uani 1 1 d . . .
H26A H 0.3828 0.0663 0.3430 0.117 Uiso 1 1 calc R . .
H26B H 0.3679 0.0609 0.2797 0.117 Uiso 1 1 calc R . .
H26C H 0.3541 -0.0462 0.3132 0.117 Uiso 1 1 calc R . .
C27 C 0.0768(4) -0.1341(6) 0.3287(3) 0.096(2) Uani 1 1 d . . .
H27A H 0.0348 -0.0771 0.3268 0.145 Uiso 1 1 calc R . .
H27B H 0.0556 -0.2031 0.3406 0.145 Uiso 1 1 calc R . .
H27C H 0.0915 -0.1445 0.2937 0.145 Uiso 1 1 calc R . .
C28 C 0.2498(4) -0.1971(5) 0.3712(3) 0.087(2) Uani 1 1 d . . .
H28A H 0.2638 -0.1942 0.3357 0.130 Uiso 1 1 calc R . .
H28B H 0.2285 -0.2701 0.3774 0.130 Uiso 1 1 calc R . .
H28C H 0.2987 -0.1823 0.3976 0.130 Uiso 1 1 calc R . .
C29 C 0.1418(3) -0.1058(5) 0.4449(2) 0.0747(19) Uani 1 1 d . . .
H29A H 0.1468 -0.0344 0.4627 0.112 Uiso 1 1 calc R . .
H29B H 0.1788 -0.1586 0.4657 0.112 Uiso 1 1 calc R . .
H29C H 0.0853 -0.1321 0.4415 0.112 Uiso 1 1 calc R . .
C30 C 0.4330(4) 0.2379(6) 0.6239(2) 0.0795(19) Uani 1 1 d D . .
H30A H 0.4346 0.1585 0.6322 0.095 Uiso 1 1 calc R . .
H30B H 0.3871 0.2716 0.6382 0.095 Uiso 1 1 calc R . .
C31 C 0.5097(6) 0.2899(10) 0.6464(4) 0.141(4) Uani 1 1 d D . .
H31A H 0.5523 0.2336 0.6573 0.169 Uiso 1 1 calc R . .
H31B H 0.5030 0.3336 0.6779 0.169 Uiso 1 1 calc R . .
C32 C 0.5338(4) 0.3620(7) 0.6050(4) 0.104(3) Uani 1 1 d . . .
H32A H 0.5856 0.3366 0.5949 0.125 Uiso 1 1 calc R . .
H32B H 0.5408 0.4387 0.6177 0.125 Uiso 1 1 calc R . .
C33 C 0.4648(4) 0.3532(5) 0.5596(3) 0.082(2) Uani 1 1 d . . .
H33A H 0.4277 0.4171 0.5587 0.098 Uiso 1 1 calc R . .
H33B H 0.4858 0.3504 0.5257 0.098 Uiso 1 1 calc R . .
C34 C 0.9418(9) 0.8571(12) 0.1242(7) 0.070(4) Uiso 0.50 1 d PD . .
C34' C 0.8448(8) 0.8746(12) 0.0928(5) 0.090(4) Uiso 0.50 1 d PD . .
C35 C 0.9326(8) 0.8442(12) 0.0688(6) 0.075(5) Uiso 0.50 1 d PD . .
C35' C 0.9277(7) 0.8439(10) 0.0918(7) 0.058(3) Uiso 0.50 1 d PD . .
C36 C 0.8560(7) 0.8619(10) 0.0402(5) 0.067(3) Uiso 0.50 1 d PD . .
C36' C 0.9742(15) 0.8616(18) 0.1422(7) 0.115(7) Uiso 0.50 1 d PD . .
C37 C 0.7883(8) 0.8889(12) 0.0650(6) 0.074(4) Uiso 0.50 1 d PD . .
C37' C 0.9576(11) 0.8995(17) 0.1904(7) 0.129(6) Uiso 0.50 1 d PD . .
C38 C 0.8016(9) 0.9107(14) 0.1184(6) 0.082(5) Uiso 0.50 1 d PD . .
C38' C 0.8787(10) 0.9378(16) 0.1858(7) 0.119(6) Uiso 0.50 1 d PD . .
C39 C 0.8772(9) 0.8905(14) 0.1507(6) 0.097(5) Uiso 0.50 1 d PD . .
C39' C 0.8228(10) 0.9213(12) 0.1379(6) 0.071(4) Uiso 0.50 1 d PD . .
C40 C 1.0176(12) 0.8371(19) 0.1683(9) 0.146(8) Uiso 0.50 1 d PD . .
C40' C 0.7850(11) 0.8631(17) 0.0410(7) 0.113(6) Uiso 0.50 1 d PD . .
Li1 Li 0.3699(5) 0.1644(6) 0.5117(3) 0.0400(17) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Yb1 0.03040(11) 0.03665(12) 0.03137(12) 0.00184(8) 0.00464(8) 0.00571(8)
Cl1 0.0361(6) 0.0532(7) 0.0550(7) 0.0148(6) 0.0094(5) 0.0003(5)
Si1 0.0548(8) 0.0409(7) 0.0505(8) 0.0070(6) 0.0071(7) 0.0159(6)
Si2 0.0355(7) 0.0685(10) 0.0528(9) -0.0039(7) -0.0002(6) 0.0097(7)
Si3 0.0620(9) 0.0553(9) 0.0363(7) -0.0030(6) 0.0087(7) 0.0126(7)
Si4 0.0561(9) 0.0399(8) 0.0706(10) 0.0000(7) -0.0072(8) -0.0065(7)
O1 0.0349(15) 0.0418(17) 0.0346(16) 0.0027(13) 0.0103(13) 0.0057(13)
O2 0.062(2) 0.055(2) 0.055(2) -0.0153(18) 0.0009(18) -0.0091(18)
N1 0.0283(17) 0.041(2) 0.0308(18) -0.0014(15) 0.0060(15) 0.0087(15)
N2 0.0341(19) 0.042(2) 0.039(2) 0.0020(17) 0.0024(17) 0.0082(16)
N3 0.047(2) 0.040(2) 0.038(2) -0.0015(17) 0.0047(17) 0.0008(18)
C1 0.031(2) 0.035(2) 0.031(2) -0.0001(18) 0.0056(18) -0.0009(18)
C2 0.036(2) 0.042(2) 0.033(2) -0.0042(19) 0.0077(19) 0.002(2)
C3 0.043(3) 0.054(3) 0.034(2) -0.007(2) 0.016(2) 0.001(2)
C4 0.045(3) 0.043(3) 0.032(2) 0.0051(19) 0.006(2) -0.004(2)
C5 0.038(2) 0.036(2) 0.045(3) 0.004(2) 0.005(2) 0.0028(19)
C6 0.033(2) 0.036(2) 0.033(2) 0.0001(18) 0.0080(18) 0.0006(18)
C7 0.038(2) 0.038(2) 0.039(2) -0.0040(19) 0.008(2) 0.0070(19)
C8 0.032(2) 0.044(3) 0.030(2) -0.0012(19) 0.0026(18) 0.0100(19)
C9 0.035(2) 0.045(3) 0.031(2) 0.0006(19) 0.0053(18) 0.010(2)
C10 0.047(3) 0.052(3) 0.039(3) -0.002(2) 0.014(2) 0.012(2)
C11 0.100(5) 0.096(5) 0.055(4) -0.009(3) 0.028(3) 0.049(4)
C12 0.036(3) 0.073(4) 0.065(3) 0.000(3) 0.014(3) 0.013(3)
C13 0.070(4) 0.041(3) 0.082(4) -0.002(3) 0.005(3) 0.011(3)
C14 0.067(3) 0.058(3) 0.032(3) 0.007(2) 0.005(2) -0.005(3)
C15 0.132(8) 0.267(13) 0.062(5) 0.068(7) 0.005(5) 0.084(8)
C16 0.189(10) 0.208(10) 0.079(5) 0.083(6) -0.041(6) -0.133(9)
C17 0.261(12) 0.107(6) 0.037(4) 0.004(4) -0.007(5) 0.029(7)
C18 0.081(4) 0.058(4) 0.071(4) -0.008(3) 0.010(3) 0.023(3)
C19 0.122(6) 0.062(4) 0.073(4) 0.022(3) 0.012(4) 0.024(4)
C20 0.092(4) 0.029(3) 0.078(4) 0.001(3) -0.003(3) 0.002(3)
C21 0.044(3) 0.112(6) 0.107(6) -0.022(4) 0.006(3) 0.022(3)
C22 0.068(4) 0.087(5) 0.092(5) 0.004(4) 0.003(4) -0.019(4)
C23 0.055(3) 0.110(5) 0.059(4) -0.017(4) -0.006(3) 0.003(4)
C24 0.073(4) 0.071(4) 0.044(3) 0.014(3) 0.016(3) 0.002(3)
C25 0.107(5) 0.082(5) 0.048(3) -0.016(3) 0.000(3) 0.016(4)
C26 0.082(4) 0.102(5) 0.057(4) 0.007(3) 0.033(3) 0.034(4)
C27 0.089(5) 0.083(5) 0.102(6) -0.009(4) -0.025(4) -0.026(4)
C28 0.091(5) 0.041(3) 0.125(6) -0.008(4) 0.009(4) 0.004(3)
C29 0.055(3) 0.074(4) 0.089(5) 0.035(4) -0.004(3) -0.023(3)
C30 0.089(5) 0.087(5) 0.058(4) -0.021(3) 0.001(3) -0.006(4)
C31 0.118(7) 0.199(11) 0.094(6) -0.005(7) -0.019(6) -0.060(8)
C32 0.067(4) 0.086(5) 0.150(8) -0.035(5) -0.005(5) -0.012(4)
C33 0.096(5) 0.054(4) 0.093(5) -0.014(3) 0.008(4) -0.016(3)
Li1 0.039(4) 0.042(4) 0.038(4) -0.004(3) 0.004(3) 0.001(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.099(3) . ?
Yb1 N3 2.180(4) . ?
Yb1 N2 2.195(3) . ?
Yb1 Cl1 2.5704(11) . ?
Yb1 Li1 3.240(7) . ?
Yb1 Si3 3.2436(14) . ?
Yb1 Si2 3.3783(14) . ?
Yb1 Si1 3.4382(13) . ?
Yb1 Si4 3.4871(15) . ?
Cl1 Li1 2.328(8) . ?
Si1 N2 1.726(4) . ?
Si1 C20 1.827(6) . ?
Si1 C19 1.876(6) . ?
Si1 C18 1.877(6) . ?
Si2 N2 1.724(4) . ?
Si2 C22 1.861(7) . ?
Si2 C23 1.866(6) . ?
Si2 C21 1.871(6) . ?
Si3 N3 1.732(4) . ?
Si3 C25 1.867(6) . ?
Si3 C26 1.874(6) . ?
Si3 C24 1.879(6) . ?
Si4 N3 1.716(4) . ?
Si4 C28 1.873(6) . ?
Si4 C27 1.879(6) . ?
Si4 C29 1.890(6) . ?
O1 C1 1.366(5) . ?
O1 Li1 2.106(8) . ?
O2 C33 1.417(7) . ?
O2 C30 1.442(7) . ?
O2 Li1 1.900(8) . ?
N1 C8 1.475(5) . ?
N1 C9 1.478(5) 3_656 ?
N1 C7 1.484(5) . ?
N1 Li1 2.096(8) . ?
C1 C6 1.406(6) . ?
C1 C2 1.406(6) . ?
C1 Li1 2.498(9) . ?
C2 C3 1.400(6) . ?
C2 C10 1.528(6) . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(6) . ?
C4 C14 1.530(6) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.509(6) . ?
C6 Li1 2.743(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.514(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.478(5) 3_656 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.518(7) . ?
C10 C13 1.538(7) . ?
C10 C11 1.538(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.473(8) . ?
C14 C16 1.492(9) . ?
C14 C15 1.517(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.450(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.485(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.490(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.413(15) . ?
C34 C39 1.424(14) . ?
C34 C40 1.558(17) . ?
C34' C39' 1.393(14) . ?
C34' C35' 1.431(14) . ?
C34' C40' 1.522(15) . ?
C35 C36 1.370(13) . ?
C35' C36' 1.402(16) . ?
C36 C37 1.423(14) . ?
C36' C37' 1.393(16) . ?
C37 C38 1.374(15) . ?
C37' C38' 1.376(16) . ?
C38 C39 1.401(15) . ?
C38' C39' 1.422(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 N3 113.83(13) . . ?
O1 Yb1 N2 118.05(12) . . ?
N3 Yb1 N2 114.01(14) . . ?
O1 Yb1 Cl1 84.86(8) . . ?
N3 Yb1 Cl1 102.07(10) . . ?
N2 Yb1 Cl1 119.99(10) . . ?
O1 Yb1 Li1 39.68(16) . . ?
N3 Yb1 Li1 111.30(16) . . ?
N2 Yb1 Li1 134.63(16) . . ?
Cl1 Yb1 Li1 45.45(14) . . ?
O1 Yb1 Si3 134.72(8) . . ?
N3 Yb1 Si3 29.80(10) . . ?
N2 Yb1 Si3 105.75(10) . . ?
Cl1 Yb1 Si3 82.95(4) . . ?
Li1 Yb1 Si3 112.26(13) . . ?
O1 Yb1 Si2 118.92(8) . . ?
N3 Yb1 Si2 92.47(10) . . ?
N2 Yb1 Si2 26.62(10) . . ?
Cl1 Yb1 Si2 144.20(4) . . ?
Li1 Yb1 Si2 152.70(13) . . ?
Si3 Yb1 Si2 95.03(4) . . ?
O1 Yb1 Si1 114.86(8) . . ?
N3 Yb1 Si1 129.37(10) . . ?
N2 Yb1 Si1 25.19(10) . . ?
Cl1 Yb1 Si1 95.25(4) . . ?
Li1 Yb1 Si1 114.60(13) . . ?
Si3 Yb1 Si1 109.59(4) . . ?
Si2 Yb1 Si1 51.65(4) . . ?
O1 Yb1 Si4 94.66(9) . . ?
N3 Yb1 Si4 23.28(10) . . ?
N2 Yb1 Si4 116.97(10) . . ?
Cl1 Yb1 Si4 114.90(4) . . ?
Li1 Yb1 Si4 105.54(13) . . ?
Si3 Yb1 Si4 53.07(4) . . ?
Si2 Yb1 Si4 90.92(4) . . ?
Si1 Yb1 Si4 139.82(4) . . ?
Li1 Cl1 Yb1 82.67(19) . . ?
N2 Si1 C20 111.8(2) . . ?
N2 Si1 C19 112.5(3) . . ?
C20 Si1 C19 105.9(3) . . ?
N2 Si1 C18 113.6(3) . . ?
C20 Si1 C18 105.0(3) . . ?
C19 Si1 C18 107.5(3) . . ?
N2 Si1 Yb1 32.77(12) . . ?
C20 Si1 Yb1 79.01(17) . . ?
C19 Si1 Yb1 125.3(2) . . ?
C18 Si1 Yb1 124.1(2) . . ?
N2 Si2 C22 111.2(2) . . ?
N2 Si2 C23 112.0(2) . . ?
C22 Si2 C23 106.5(3) . . ?
N2 Si2 C21 113.9(3) . . ?
C22 Si2 C21 105.3(3) . . ?
C23 Si2 C21 107.4(3) . . ?
N2 Si2 Yb1 34.79(12) . . ?
C22 Si2 Yb1 81.7(2) . . ?
C23 Si2 Yb1 105.33(19) . . ?
C21 Si2 Yb1 142.7(2) . . ?
N3 Si3 C25 114.7(3) . . ?
N3 Si3 C26 113.2(2) . . ?
C25 Si3 C26 107.0(3) . . ?
N3 Si3 C24 110.0(2) . . ?
C25 Si3 C24 105.0(3) . . ?
C26 Si3 C24 106.4(3) . . ?
N3 Si3 Yb1 38.72(13) . . ?
C25 Si3 Yb1 139.7(2) . . ?
C26 Si3 Yb1 112.0(2) . . ?
C24 Si3 Yb1 73.87(17) . . ?
N3 Si4 C28 112.2(3) . . ?
N3 Si4 C27 113.5(3) . . ?
C28 Si4 C27 105.7(3) . . ?
N3 Si4 C29 111.7(2) . . ?
C28 Si4 C29 107.3(3) . . ?
C27 Si4 C29 106.0(3) . . ?
N3 Si4 Yb1 30.14(13) . . ?
C28 Si4 Yb1 125.4(2) . . ?
C27 Si4 Yb1 123.9(2) . . ?
C29 Si4 Yb1 81.6(2) . . ?
C1 O1 Yb1 167.7(3) . . ?
C1 O1 Li1 89.4(3) . . ?
Yb1 O1 Li1 100.8(2) . . ?
C33 O2 C30 107.0(4) . . ?
C33 O2 Li1 123.8(4) . . ?
C30 O2 Li1 129.1(4) . . ?
C8 N1 C9 107.7(3) . 3_656 ?
C8 N1 C7 108.9(3) . . ?
C9 N1 C7 110.0(3) 3_656 . ?
C8 N1 Li1 118.4(3) . . ?
C9 N1 Li1 113.7(3) 3_656 . ?
C7 N1 Li1 97.5(3) . . ?
Si2 N2 Si1 118.8(2) . . ?
Si2 N2 Yb1 118.59(19) . . ?
Si1 N2 Yb1 122.04(19) . . ?
Si4 N3 Si3 121.9(2) . . ?
Si4 N3 Yb1 126.6(2) . . ?
Si3 N3 Yb1 111.47(19) . . ?
O1 C1 C6 117.8(4) . . ?
O1 C1 C2 122.1(4) . . ?
C6 C1 C2 120.1(4) . . ?
O1 C1 Li1 57.5(2) . . ?
C6 C1 Li1 84.3(3) . . ?
C2 C1 Li1 126.3(3) . . ?
C3 C2 C1 116.5(4) . . ?
C3 C2 C10 120.6(4) . . ?
C1 C2 C10 122.9(4) . . ?
C4 C3 C2 124.8(4) . . ?
C4 C3 H3 117.6 . . ?
C2 C3 H3 117.6 . . ?
C3 C4 C5 116.7(4) . . ?
C3 C4 C14 121.8(4) . . ?
C5 C4 C14 121.5(4) . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 C7 120.0(4) . . ?
C1 C6 C7 120.1(4) . . ?
C5 C6 Li1 133.9(3) . . ?
C1 C6 Li1 65.0(3) . . ?
C7 C6 Li1 73.2(3) . . ?
N1 C7 C6 112.2(3) . . ?
N1 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C9 111.3(3) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 C8 110.6(3) 3_656 . ?
N1 C9 H9A 109.5 3_656 . ?
C8 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 3_656 . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C12 C10 C2 109.5(4) . . ?
C12 C10 C13 110.0(4) . . ?
C2 C10 C13 110.3(4) . . ?
C12 C10 C11 107.5(4) . . ?
C2 C10 C11 112.6(4) . . ?
C13 C10 C11 106.9(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 C16 111.8(7) . . ?
C17 C14 C15 103.4(7) . . ?
C16 C14 C15 109.9(8) . . ?
C17 C14 C4 112.2(5) . . ?
C16 C14 C4 108.6(4) . . ?
C15 C14 C4 110.9(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 C31 106.1(6) . . ?
O2 C30 H30A 110.5 . . ?
C31 C30 H30A 110.5 . . ?
O2 C30 H30B 110.5 . . ?
C31 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C30 C31 C32 107.5(7) . . ?
C30 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
C30 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 C33 104.6(6) . . ?
C31 C32 H32A 110.8 . . ?
C33 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
C33 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
O2 C33 C32 106.0(6) . . ?
O2 C33 H33A 110.5 . . ?
C32 C33 H33A 110.5 . . ?
O2 C33 H33B 110.5 . . ?
C32 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C39 123.6(15) . . ?
C35 C34 C40 130.3(13) . . ?
C39 C34 C40 106.1(14) . . ?
C39' C34' C35' 120.8(14) . . ?
C39' C34' C40' 122.6(14) . . ?
C35' C34' C40' 116.4(13) . . ?
C36 C35 C34 116.8(14) . . ?
C36' C35' C34' 108.8(18) . . ?
C35 C36 C37 121.8(13) . . ?
C37' C36' C35' 135(2) . . ?
C38 C37 C36 119.2(13) . . ?
C38' C37' C36' 111.6(19) . . ?
C37 C38 C39 122.0(14) . . ?
C37' C38' C39' 119.7(17) . . ?
C38 C39 C34 116.0(14) . . ?
C34' C39' C38' 123.4(15) . . ?
O2 Li1 N1 116.6(4) . . ?
O2 Li1 O1 121.8(4) . . ?
N1 Li1 O1 100.9(3) . . ?
O2 Li1 Cl1 115.2(4) . . ?
N1 Li1 Cl1 107.5(3) . . ?
O1 Li1 Cl1 91.1(3) . . ?
O2 Li1 C1 101.9(3) . . ?
N1 Li1 C1 89.3(3) . . ?
O1 Li1 C1 33.16(16) . . ?
Cl1 Li1 C1 124.3(3) . . ?
O2 Li1 C6 105.5(3) . . ?
N1 Li1 C6 60.0(2) . . ?
O1 Li1 C6 56.8(2) . . ?
Cl1 Li1 C6 137.9(3) . . ?
C1 Li1 C6 30.67(15) . . ?
O2 Li1 Yb1 137.2(3) . . ?
N1 Li1 Yb1 105.9(3) . . ?
O1 Li1 Yb1 39.53(15) . . ?
Cl1 Li1 Yb1 51.88(15) . . ?
C1 Li1 Yb1 72.5(2) . . ?
C6 Li1 Yb1 90.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.080

#==========================================================end
data_complex2
_database_code_depnum_ccdc_archive 'CCDC 742932'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H124 N6 O2 Si8 Yb2, 2(C7 H8)'
_chemical_formula_sum            'C72 H140 N6 O2 Si8 Yb2'
_chemical_formula_weight         1692.70

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'
Si Si 0.0817 0.0704 '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_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   11.7680(11)
_cell_length_b                   14.8399(13)
_cell_length_c                   14.9402(9)
_cell_angle_alpha                67.177(7)
_cell_angle_beta                 68.392(7)
_cell_angle_gamma                80.926(9)
_cell_volume                     2235.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9086
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.3

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             882
_exptl_absorpt_coefficient_mu    2.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21813
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.35
_reflns_number_total             8113
_reflns_number_gt                7386
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+1.0352P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8113
_refine_ls_number_parameters     414
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 1.037489(16) 0.189874(14) 0.221874(13) 0.03659(9) Uani 1 1 d . . .
Si1 Si 0.92892(13) 0.25126(10) 0.03679(10) 0.0460(3) Uani 1 1 d . . .
Si2 Si 0.83850(13) 0.05647(11) 0.19892(12) 0.0488(3) Uani 1 1 d . . .
Si3 Si 1.29677(15) 0.32591(14) 0.13593(14) 0.0653(4) Uani 1 1 d . . .
Si4 Si 1.31810(14) 0.14485(13) 0.08712(13) 0.0607(4) Uani 1 1 d . . .
O1 O 0.9279(3) 0.2793(2) 0.2951(2) 0.0423(7) Uani 1 1 d . . .
N1 N 1.0190(3) 0.0919(3) 0.4055(3) 0.0355(8) Uani 1 1 d . . .
N2 N 0.9322(3) 0.1548(3) 0.1464(3) 0.0399(9) Uani 1 1 d . . .
N3 N 1.2329(4) 0.2232(3) 0.1474(3) 0.0457(10) Uani 1 1 d . . .
C1 C 0.8866(4) 0.2933(3) 0.3858(3) 0.0382(10) Uani 1 1 d . . .
C2 C 0.7894(4) 0.3579(3) 0.4095(4) 0.0407(11) Uani 1 1 d . . .
C3 C 0.7586(5) 0.3689(4) 0.5036(4) 0.0471(12) Uani 1 1 d . . .
H3 H 0.6943 0.4115 0.5199 0.056 Uiso 1 1 calc R . .
C4 C 0.8168(5) 0.3209(4) 0.5750(4) 0.0495(12) Uani 1 1 d . . .
C5 C 0.9102(5) 0.2549(3) 0.5507(4) 0.0446(11) Uani 1 1 d . . .
H5 H 0.9496 0.2195 0.5979 0.054 Uiso 1 1 calc R . .
C6 C 0.9454(4) 0.2413(3) 0.4574(3) 0.0395(10) Uani 1 1 d . . .
C7 C 1.0495(4) 0.1714(3) 0.4326(4) 0.0412(11) Uani 1 1 d . . .
H7A H 1.0770 0.1408 0.4916 0.049 Uiso 1 1 calc R . .
H7B H 1.1170 0.2087 0.3751 0.049 Uiso 1 1 calc R . .
C8 C 0.8969(4) 0.0491(3) 0.4722(3) 0.0380(10) Uani 1 1 d . . .
H8A H 0.8776 0.0076 0.4433 0.046 Uiso 1 1 calc R . .
H8B H 0.8362 0.1016 0.4715 0.046 Uiso 1 1 calc R . .
C9 C 0.8877(4) -0.0104(3) 0.5830(4) 0.0405(11) Uani 1 1 d . . .
H9A H 0.8971 0.0330 0.6145 0.049 Uiso 1 1 calc R . .
H9B H 0.8068 -0.0379 0.6205 0.049 Uiso 1 1 calc R . .
C10 C 0.7225(5) 0.4168(4) 0.3317(4) 0.0503(13) Uani 1 1 d . . .
C11 C 0.6082(5) 0.4707(5) 0.3813(5) 0.0713(18) Uani 1 1 d . . .
H11A H 0.6320 0.5142 0.4047 0.107 Uiso 1 1 calc R . .
H11B H 0.5520 0.4239 0.4388 0.107 Uiso 1 1 calc R . .
H11C H 0.5695 0.5076 0.3312 0.107 Uiso 1 1 calc R . .
C12 C 0.8086(6) 0.4920(4) 0.2412(4) 0.0697(17) Uani 1 1 d . . .
H12A H 0.8774 0.4596 0.2063 0.105 Uiso 1 1 calc R . .
H12B H 0.8364 0.5327 0.2654 0.105 Uiso 1 1 calc R . .
H12C H 0.7667 0.5317 0.1944 0.105 Uiso 1 1 calc R . .
C13 C 0.6777(6) 0.3498(5) 0.2963(5) 0.0697(17) Uani 1 1 d . . .
H13A H 0.6304 0.3873 0.2533 0.105 Uiso 1 1 calc R . .
H13B H 0.6278 0.2998 0.3554 0.105 Uiso 1 1 calc R . .
H13C H 0.7466 0.3200 0.2580 0.105 Uiso 1 1 calc R . .
C14 C 0.7823(6) 0.3395(5) 0.6771(4) 0.0674(17) Uani 1 1 d . . .
C15 C 0.8906(11) 0.3835(11) 0.6747(9) 0.183(6) Uani 1 1 d . . .
H15A H 0.9024 0.4486 0.6241 0.274 Uiso 1 1 calc R . .
H15B H 0.9623 0.3442 0.6573 0.274 Uiso 1 1 calc R . .
H15C H 0.8761 0.3859 0.7414 0.274 Uiso 1 1 calc R . .
C16 C 0.7633(11) 0.2434(7) 0.7686(5) 0.142(4) Uani 1 1 d . . .
H16A H 0.7261 0.2562 0.8316 0.212 Uiso 1 1 calc R . .
H16B H 0.8408 0.2108 0.7674 0.212 Uiso 1 1 calc R . .
H16C H 0.7110 0.2026 0.7647 0.212 Uiso 1 1 calc R . .
C17 C 0.6767(11) 0.4049(9) 0.6946(7) 0.168(6) Uani 1 1 d . . .
H17A H 0.6070 0.3779 0.6957 0.251 Uiso 1 1 calc R . .
H17B H 0.6940 0.4677 0.6401 0.251 Uiso 1 1 calc R . .
H17C H 0.6597 0.4121 0.7595 0.251 Uiso 1 1 calc R . .
C18 C 0.7714(6) 0.2970(5) 0.0357(5) 0.0693(17) Uani 1 1 d . . .
H18A H 0.7276 0.2461 0.0384 0.104 Uiso 1 1 calc R . .
H18B H 0.7771 0.3524 -0.0264 0.104 Uiso 1 1 calc R . .
H18C H 0.7289 0.3158 0.0944 0.104 Uiso 1 1 calc R . .
C19 C 1.0131(7) 0.2267(5) -0.0838(5) 0.0764(19) Uani 1 1 d . . .
H19A H 1.0983 0.2163 -0.0916 0.115 Uiso 1 1 calc R . .
H19B H 1.0034 0.2816 -0.1417 0.115 Uiso 1 1 calc R . .
H19C H 0.9812 0.1694 -0.0806 0.115 Uiso 1 1 calc R . .
C20 C 1.0088(6) 0.3558(4) 0.0287(4) 0.0611(15) Uani 1 1 d . . .
H20A H 0.9624 0.3773 0.0849 0.092 Uiso 1 1 calc R . .
H20B H 1.0158 0.4087 -0.0355 0.092 Uiso 1 1 calc R . .
H20C H 1.0888 0.3346 0.0325 0.092 Uiso 1 1 calc R . .
C21 C 0.8035(7) 0.0263(5) 0.1013(6) 0.081(2) Uani 1 1 d . . .
H21A H 0.7563 0.0788 0.0685 0.121 Uiso 1 1 calc R . .
H21B H 0.7577 -0.0329 0.1350 0.121 Uiso 1 1 calc R . .
H21C H 0.8785 0.0175 0.0503 0.121 Uiso 1 1 calc R . .
C22 C 0.9147(6) -0.0559(4) 0.2675(5) 0.0660(16) Uani 1 1 d . . .
H22A H 0.9754 -0.0800 0.2179 0.099 Uiso 1 1 calc R . .
H22B H 0.8547 -0.1052 0.3136 0.099 Uiso 1 1 calc R . .
H22C H 0.9530 -0.0401 0.3062 0.099 Uiso 1 1 calc R . .
C23 C 0.6909(6) 0.0782(5) 0.2944(5) 0.0773(19) Uani 1 1 d . . .
H23A H 0.7076 0.0990 0.3416 0.116 Uiso 1 1 calc R . .
H23B H 0.6455 0.0188 0.3319 0.116 Uiso 1 1 calc R . .
H23C H 0.6438 0.1281 0.2586 0.116 Uiso 1 1 calc R . .
C24 C 1.1810(7) 0.4106(5) 0.1844(7) 0.089(2) Uani 1 1 d . . .
H24A H 1.1236 0.4294 0.1481 0.134 Uiso 1 1 calc R . .
H24B H 1.2204 0.4678 0.1735 0.134 Uiso 1 1 calc R . .
H24C H 1.1388 0.3789 0.2568 0.134 Uiso 1 1 calc R . .
C25 C 1.3914(10) 0.3978(7) 0.0006(7) 0.143(4) Uani 1 1 d . . .
H25A H 1.4565 0.3570 -0.0254 0.214 Uiso 1 1 calc R . .
H25B H 1.4251 0.4530 -0.0001 0.214 Uiso 1 1 calc R . .
H25C H 1.3410 0.4203 -0.0422 0.214 Uiso 1 1 calc R . .
C26 C 1.4014(9) 0.2924(8) 0.2136(9) 0.143(4) Uani 1 1 d . . .
H26A H 1.3572 0.2967 0.2801 0.215 Uiso 1 1 calc R . .
H26B H 1.4686 0.3366 0.1784 0.215 Uiso 1 1 calc R . .
H26C H 1.4319 0.2268 0.2219 0.215 Uiso 1 1 calc R . .
C27 C 1.3571(9) 0.1963(7) -0.0566(6) 0.123(3) Uani 1 1 d . . .
H27A H 1.2915 0.2383 -0.0739 0.185 Uiso 1 1 calc R . .
H27B H 1.3691 0.1439 -0.0818 0.185 Uiso 1 1 calc R . .
H27C H 1.4308 0.2332 -0.0877 0.185 Uiso 1 1 calc R . .
C28 C 1.4621(8) 0.1002(8) 0.1151(10) 0.149(5) Uani 1 1 d . . .
H28A H 1.5213 0.1511 0.0770 0.223 Uiso 1 1 calc R . .
H28B H 1.4930 0.0444 0.0951 0.223 Uiso 1 1 calc R . .
H28C H 1.4465 0.0819 0.1876 0.223 Uiso 1 1 calc R . .
C29 C 1.2265(6) 0.0356(5) 0.1311(5) 0.0751(18) Uani 1 1 d . . .
H29A H 1.2086 0.0021 0.2040 0.113 Uiso 1 1 calc R . .
H29B H 1.2718 -0.0073 0.0954 0.113 Uiso 1 1 calc R . .
H29C H 1.1514 0.0554 0.1167 0.113 Uiso 1 1 calc R . .
C30 C 0.5453(10) 0.8147(8) 0.4151(8) 0.127(3) Uiso 1 1 d D . .
C31 C 0.5985(14) 0.7922(12) 0.4913(11) 0.093(4) Uiso 0.60 1 d PD . .
C31' C 0.564(3) 0.840(2) 0.487(2) 0.134(10) Uiso 0.40 1 d PD . .
C32 C 0.7032(19) 0.7291(16) 0.4951(16) 0.123(6) Uiso 0.60 1 d PD . .
C32' C 0.659(3) 0.777(2) 0.516(2) 0.154(12) Uiso 0.40 1 d PD . .
C33 C 0.745(2) 0.6886(17) 0.4166(17) 0.131(7) Uiso 0.60 1 d PD . .
C33' C 0.743(3) 0.709(2) 0.473(3) 0.135(11) Uiso 0.40 1 d PD . .
C34 C 0.6885(17) 0.7273(13) 0.3352(13) 0.121(5) Uiso 0.60 1 d PD . .
C34' C 0.730(3) 0.704(2) 0.384(3) 0.122(10) Uiso 0.40 1 d PD . .
C35 C 0.5809(17) 0.7845(13) 0.3324(13) 0.122(6) Uiso 0.60 1 d PD . .
C35' C 0.627(2) 0.7596(16) 0.3605(16) 0.094(6) Uiso 0.40 1 d PD . .
C36 C 0.4323(14) 0.8800(12) 0.4205(13) 0.122(5) Uiso 0.60 1 d PD . .
C36' C 0.453(2) 0.850(2) 0.356(2) 0.132(9) Uiso 0.40 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Yb1 0.03318(13) 0.04555(14) 0.03498(13) -0.01725(10) -0.01383(9) 0.00175(9)
Si1 0.0505(8) 0.0504(8) 0.0426(7) -0.0158(6) -0.0242(6) 0.0029(6)
Si2 0.0479(8) 0.0479(8) 0.0608(9) -0.0215(7) -0.0267(7) -0.0027(6)
Si3 0.0515(9) 0.0829(12) 0.0715(11) -0.0345(9) -0.0169(8) -0.0199(8)
Si4 0.0396(8) 0.0720(11) 0.0685(10) -0.0332(9) -0.0089(7) 0.0021(7)
O1 0.0464(18) 0.0482(18) 0.0339(16) -0.0173(15) -0.0163(14) 0.0080(15)
N1 0.035(2) 0.039(2) 0.0342(19) -0.0142(17) -0.0160(16) 0.0071(16)
N2 0.042(2) 0.045(2) 0.045(2) -0.0187(18) -0.0234(18) -0.0008(17)
N3 0.039(2) 0.053(2) 0.046(2) -0.017(2) -0.0153(18) -0.0025(18)
C1 0.043(3) 0.034(2) 0.036(2) -0.008(2) -0.015(2) -0.002(2)
C2 0.036(2) 0.041(3) 0.046(3) -0.018(2) -0.016(2) 0.008(2)
C3 0.050(3) 0.048(3) 0.044(3) -0.021(2) -0.017(2) 0.011(2)
C4 0.060(3) 0.054(3) 0.043(3) -0.024(2) -0.025(2) 0.013(3)
C5 0.053(3) 0.043(3) 0.043(3) -0.017(2) -0.025(2) 0.011(2)
C6 0.040(3) 0.042(3) 0.043(3) -0.020(2) -0.020(2) 0.009(2)
C7 0.044(3) 0.045(3) 0.041(3) -0.019(2) -0.021(2) 0.008(2)
C8 0.032(2) 0.041(2) 0.048(3) -0.022(2) -0.020(2) 0.0107(19)
C9 0.037(2) 0.046(3) 0.043(3) -0.021(2) -0.018(2) 0.011(2)
C10 0.052(3) 0.052(3) 0.047(3) -0.019(3) -0.023(2) 0.017(2)
C11 0.057(3) 0.086(4) 0.068(4) -0.028(3) -0.032(3) 0.036(3)
C12 0.070(4) 0.060(4) 0.057(3) -0.004(3) -0.021(3) 0.013(3)
C13 0.058(4) 0.090(5) 0.075(4) -0.038(4) -0.037(3) 0.015(3)
C14 0.082(4) 0.081(4) 0.058(3) -0.045(3) -0.037(3) 0.032(3)
C15 0.165(11) 0.311(18) 0.170(11) -0.198(13) -0.053(9) 0.015(11)
C16 0.224(12) 0.126(8) 0.054(4) -0.034(5) -0.047(6) 0.059(8)
C17 0.220(12) 0.224(12) 0.130(8) -0.143(9) -0.118(9) 0.155(10)
C18 0.067(4) 0.076(4) 0.081(4) -0.032(3) -0.047(3) 0.019(3)
C19 0.087(5) 0.091(5) 0.061(4) -0.035(4) -0.033(4) 0.013(4)
C20 0.081(4) 0.046(3) 0.046(3) -0.002(3) -0.020(3) -0.014(3)
C21 0.098(5) 0.079(4) 0.111(5) -0.049(4) -0.070(5) 0.001(4)
C22 0.071(4) 0.055(3) 0.075(4) -0.013(3) -0.036(3) -0.007(3)
C23 0.059(4) 0.075(4) 0.088(5) -0.023(4) -0.015(3) -0.014(3)
C24 0.084(5) 0.069(4) 0.126(6) -0.041(4) -0.033(5) -0.020(4)
C25 0.177(10) 0.125(7) 0.100(6) -0.043(6) 0.022(6) -0.097(7)
C26 0.102(7) 0.195(11) 0.222(12) -0.129(10) -0.103(8) 0.018(7)
C27 0.148(8) 0.126(7) 0.070(5) -0.054(5) 0.024(5) -0.033(6)
C28 0.082(6) 0.157(9) 0.285(15) -0.142(10) -0.107(8) 0.064(6)
C29 0.080(4) 0.066(4) 0.075(4) -0.031(3) -0.015(4) -0.002(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.042(3) . ?
Yb1 N2 2.183(4) . ?
Yb1 N3 2.194(4) . ?
Yb1 N1 2.501(3) . ?
Yb1 Si1 3.2232(13) . ?
Yb1 Si4 3.2948(15) . ?
Yb1 Si3 3.4758(16) . ?
Yb1 Si2 3.4787(14) . ?
Si1 N2 1.715(4) . ?
Si1 C19 1.856(6) . ?
Si1 C18 1.875(6) . ?
Si1 C20 1.879(6) . ?
Si2 N2 1.716(4) . ?
Si2 C21 1.872(6) . ?
Si2 C23 1.874(7) . ?
Si2 C22 1.875(6) . ?
Si3 N3 1.727(4) . ?
Si3 C24 1.844(8) . ?
Si3 C25 1.874(8) . ?
Si3 C26 1.876(8) . ?
Si4 N3 1.717(4) . ?
Si4 C29 1.851(6) . ?
Si4 C28 1.854(8) . ?
Si4 C27 1.876(8) . ?
O1 C1 1.349(5) . ?
N1 C8 1.484(6) . ?
N1 C9 1.502(5) 2_756 ?
N1 C7 1.515(6) . ?
C1 C6 1.398(6) . ?
C1 C2 1.404(6) . ?
C2 C3 1.386(6) . ?
C2 C10 1.550(7) . ?
C3 C4 1.381(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(7) . ?
C4 C14 1.551(7) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.508(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.515(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.502(5) 2_756 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.509(8) . ?
C10 C13 1.526(8) . ?
C10 C11 1.544(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C17 1.459(10) . ?
C14 C15 1.504(13) . ?
C14 C16 1.522(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31' 1.365(17) . ?
C30 C35 1.376(14) . ?
C30 C35' 1.395(16) . ?
C30 C31 1.400(13) . ?
C30 C36 1.513(14) . ?
C30 C36' 1.550(17) . ?
C31 C32 1.430(17) . ?
C31' C32' 1.429(19) . ?
C32 C33 1.417(17) . ?
C32' C33' 1.463(19) . ?
C33 C34 1.480(17) . ?
C33' C34' 1.412(19) . ?
C34 C35 1.414(16) . ?
C34' C35' 1.433(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 N2 106.21(13) . . ?
O1 Yb1 N3 117.27(15) . . ?
N2 Yb1 N3 122.52(14) . . ?
O1 Yb1 N1 78.63(11) . . ?
N2 Yb1 N1 121.42(13) . . ?
N3 Yb1 N1 103.17(13) . . ?
O1 Yb1 Si1 97.50(9) . . ?
N2 Yb1 Si1 29.79(10) . . ?
N3 Yb1 Si1 105.75(11) . . ?
N1 Yb1 Si1 149.05(9) . . ?
O1 Yb1 Si4 145.64(10) . . ?
N2 Yb1 Si4 100.98(10) . . ?
N3 Yb1 Si4 28.37(11) . . ?
N1 Yb1 Si4 104.64(9) . . ?
Si1 Yb1 Si4 95.74(4) . . ?
O1 Yb1 Si3 93.20(10) . . ?
N2 Yb1 Si3 134.67(10) . . ?
N3 Yb1 Si3 24.22(11) . . ?
N1 Yb1 Si3 102.16(9) . . ?
Si1 Yb1 Si3 108.74(4) . . ?
Si4 Yb1 Si3 52.48(4) . . ?
O1 Yb1 Si2 105.25(10) . . ?
N2 Yb1 Si2 23.54(10) . . ?
N3 Yb1 Si2 135.26(11) . . ?
N1 Yb1 Si2 97.94(9) . . ?
Si1 Yb1 Si2 53.00(4) . . ?
Si4 Yb1 Si2 108.04(4) . . ?
Si3 Yb1 Si2 155.03(4) . . ?
N2 Si1 C19 113.6(3) . . ?
N2 Si1 C18 114.3(3) . . ?
C19 Si1 C18 108.2(3) . . ?
N2 Si1 C20 107.5(2) . . ?
C19 Si1 C20 106.0(3) . . ?
C18 Si1 C20 106.6(3) . . ?
N2 Si1 Yb1 39.23(12) . . ?
C19 Si1 Yb1 122.3(2) . . ?
C18 Si1 Yb1 128.9(2) . . ?
C20 Si1 Yb1 68.35(18) . . ?
N2 Si2 C21 113.8(3) . . ?
N2 Si2 C23 110.3(3) . . ?
C21 Si2 C23 108.6(3) . . ?
N2 Si2 C22 109.8(2) . . ?
C21 Si2 C22 105.6(3) . . ?
C23 Si2 C22 108.4(3) . . ?
N2 Si2 Yb1 30.55(12) . . ?
C21 Si2 Yb1 142.0(2) . . ?
C23 Si2 Yb1 100.7(2) . . ?
C22 Si2 Yb1 86.68(19) . . ?
N3 Si3 C24 112.5(3) . . ?
N3 Si3 C25 113.8(3) . . ?
C24 Si3 C25 107.2(4) . . ?
N3 Si3 C26 111.1(4) . . ?
C24 Si3 C26 105.8(4) . . ?
C25 Si3 C26 105.8(5) . . ?
N3 Si3 Yb1 31.40(14) . . ?
C24 Si3 Yb1 81.2(2) . . ?
C25 Si3 Yb1 129.0(3) . . ?
C26 Si3 Yb1 120.3(4) . . ?
N3 Si4 C29 108.8(2) . . ?
N3 Si4 C28 114.4(3) . . ?
C29 Si4 C28 106.7(4) . . ?
N3 Si4 C27 113.8(3) . . ?
C29 Si4 C27 104.8(4) . . ?
C28 Si4 C27 107.8(5) . . ?
N3 Si4 Yb1 37.40(14) . . ?
C29 Si4 Yb1 72.5(2) . . ?
C28 Si4 Yb1 135.2(4) . . ?
C27 Si4 Yb1 115.8(3) . . ?
C1 O1 Yb1 142.6(3) . . ?
C8 N1 C9 107.5(3) . 2_756 ?
C8 N1 C7 113.3(3) . . ?
C9 N1 C7 109.4(3) 2_756 . ?
C8 N1 Yb1 114.7(2) . . ?
C9 N1 Yb1 113.4(3) 2_756 . ?
C7 N1 Yb1 98.4(2) . . ?
Si1 N2 Si2 121.9(2) . . ?
Si1 N2 Yb1 110.98(19) . . ?
Si2 N2 Yb1 125.9(2) . . ?
Si4 N3 Si3 121.0(2) . . ?
Si4 N3 Yb1 114.2(2) . . ?
Si3 N3 Yb1 124.4(2) . . ?
O1 C1 C6 117.4(4) . . ?
O1 C1 C2 122.7(4) . . ?
C6 C1 C2 119.9(4) . . ?
C3 C2 C1 117.2(4) . . ?
C3 C2 C10 121.6(4) . . ?
C1 C2 C10 121.2(4) . . ?
C4 C3 C2 124.5(4) . . ?
C4 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
C3 C4 C5 116.9(4) . . ?
C3 C4 C14 122.3(4) . . ?
C5 C4 C14 120.8(4) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 119.5(4) . . ?
C1 C6 C7 120.2(4) . . ?
C6 C7 N1 114.9(4) . . ?
C6 C7 H7A 108.5 . . ?
N1 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
N1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 C9 113.9(4) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 C8 114.1(4) 2_756 . ?
N1 C9 H9A 108.7 2_756 . ?
C8 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 2_756 . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C12 C10 C13 111.0(5) . . ?
C12 C10 C11 108.3(5) . . ?
C13 C10 C11 106.4(5) . . ?
C12 C10 C2 108.6(4) . . ?
C13 C10 C2 111.3(4) . . ?
C11 C10 C2 111.2(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 C15 108.6(8) . . ?
C17 C14 C16 110.6(8) . . ?
C15 C14 C16 104.2(8) . . ?
C17 C14 C4 114.0(5) . . ?
C15 C14 C4 108.2(6) . . ?
C16 C14 C4 110.7(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31' C30 C35 154.9(17) . . ?
C31' C30 C35' 125.1(17) . . ?
C35 C30 C35' 32.1(10) . . ?
C31' C30 C31 31.6(12) . . ?
C35 C30 C31 128.8(12) . . ?
C35' C30 C31 96.7(13) . . ?
C31' C30 C36 89.6(16) . . ?
C35 C30 C36 112.4(13) . . ?
C35' C30 C36 144.5(15) . . ?
C31 C30 C36 118.8(13) . . ?
C31' C30 C36' 133.4(19) . . ?
C35 C30 C36' 68.6(14) . . ?
C35' C30 C36' 100.5(16) . . ?
C31 C30 C36' 162.0(15) . . ?
C36 C30 C36' 44.0(11) . . ?
C30 C31 C32 123.4(14) . . ?
C30 C31' C32' 106(2) . . ?
C33 C32 C31 113.4(17) . . ?
C31' C32' C33' 132(3) . . ?
C32 C33 C34 117.0(17) . . ?
C34' C33' C32' 115(3) . . ?
C35 C34 C33 130.0(17) . . ?
C33' C34' C35' 113(2) . . ?
C30 C35 C34 106.2(14) . . ?
C30 C35' C34' 126(2) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.118
#==================================================END OF CIF