# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1S
_database_code_depnum_ccdc_archive 'CCDC 1845270'
_audit_update_record             
;
2018-05-25 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H47 N Si'
_chemical_formula_weight         726.01

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.0822(11)
_cell_length_b                   13.2591(12)
_cell_length_c                   14.8802(14)
_cell_angle_alpha                90.661(4)
_cell_angle_beta                 106.424(4)
_cell_angle_gamma                104.870(4)
_cell_volume                     2018.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8045
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.23

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26419
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         26.23
_reflns_number_total             8045
_reflns_number_gt                4846
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0592P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8045
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_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
Si1 Si 0.86707(6) 0.26777(5) 0.81920(5) 0.02290(18) Uani 1 1 d . . .
N1 N 0.73463(17) 0.32045(14) 0.79292(13) 0.0219(5) Uani 1 1 d . . .
H1 H 0.7330 0.3670 0.8349 0.026 Uiso 1 1 calc R . .
C1 C 0.6279(2) 0.29400(17) 0.70830(16) 0.0199(5) Uani 1 1 d . . .
C2 C 0.6351(2) 0.35061(17) 0.63000(16) 0.0207(5) Uani 1 1 d . . .
C3 C 0.5378(2) 0.31769(18) 0.54503(16) 0.0218(6) Uani 1 1 d . . .
H3 H 0.5434 0.3560 0.4921 0.026 Uiso 1 1 calc R . .
C4 C 0.4326(2) 0.23061(18) 0.53512(16) 0.0217(6) Uani 1 1 d . . .
C5 C 0.4232(2) 0.17878(18) 0.61443(16) 0.0220(6) Uani 1 1 d . . .
H5 H 0.3500 0.1205 0.6093 0.026 Uiso 1 1 calc R . .
C6 C 0.5181(2) 0.20978(17) 0.70151(16) 0.0201(5) Uani 1 1 d . . .
C7 C 0.3392(2) 0.19215(19) 0.43794(17) 0.0268(6) Uani 1 1 d . . .
H7 H 0.3442 0.2537 0.3996 0.032 Uiso 1 1 calc R . .
C8 C 0.1970(2) 0.1498(2) 0.43579(17) 0.0317(6) Uani 1 1 d . . .
H8A H 0.1884 0.0900 0.4738 0.047 Uiso 1 1 calc R . .
H8B H 0.1427 0.1273 0.3707 0.047 Uiso 1 1 calc R . .
H8C H 0.1684 0.2049 0.4614 0.047 Uiso 1 1 calc R . .
C9 C 0.3858(3) 0.1124(2) 0.39206(18) 0.0385(7) Uani 1 1 d . . .
H9A H 0.4729 0.1455 0.3863 0.058 Uiso 1 1 calc R . .
H9B H 0.3247 0.0868 0.3294 0.058 Uiso 1 1 calc R . .
H9C H 0.3900 0.0534 0.4309 0.058 Uiso 1 1 calc R . .
C10 C 0.7492(2) 0.44770(18) 0.63856(16) 0.0230(6) Uani 1 1 d . . .
H10 H 0.8298 0.4299 0.6766 0.028 Uiso 1 1 calc R . .
C11 C 0.7689(2) 0.47316(18) 0.54369(17) 0.0247(6) Uani 1 1 d . . .
C12 C 0.8309(3) 0.4153(2) 0.50259(19) 0.0345(7) Uani 1 1 d . . .
H12 H 0.8659 0.3636 0.5359 0.041 Uiso 1 1 calc R . .
C13 C 0.8418(3) 0.4328(2) 0.4133(2) 0.0492(8) Uani 1 1 d . . .
H13 H 0.8838 0.3925 0.3856 0.059 Uiso 1 1 calc R . .
C14 C 0.7924(3) 0.5081(2) 0.3641(2) 0.0473(8) Uani 1 1 d . . .
H14 H 0.7993 0.5191 0.3025 0.057 Uiso 1 1 calc R . .
C15 C 0.7335(3) 0.5667(2) 0.40487(19) 0.0384(7) Uani 1 1 d . . .
H15 H 0.7010 0.6197 0.3719 0.046 Uiso 1 1 calc R . .
C16 C 0.7208(2) 0.5494(2) 0.49383(17) 0.0291(6) Uani 1 1 d . . .
H16 H 0.6788 0.5902 0.5210 0.035 Uiso 1 1 calc R . .
C17 C 0.7364(2) 0.54047(18) 0.69325(16) 0.0228(6) Uani 1 1 d . . .
C18 C 0.8454(2) 0.62475(19) 0.73233(17) 0.0296(6) Uani 1 1 d . . .
H18 H 0.9274 0.6238 0.7248 0.035 Uiso 1 1 calc R . .
C19 C 0.8359(3) 0.7100(2) 0.78203(18) 0.0338(7) Uani 1 1 d . . .
H19 H 0.9113 0.7665 0.8089 0.041 Uiso 1 1 calc R . .
C20 C 0.7171(3) 0.7130(2) 0.79248(18) 0.0350(7) Uani 1 1 d . . .
H20 H 0.7106 0.7713 0.8267 0.042 Uiso 1 1 calc R . .
C21 C 0.6074(3) 0.6307(2) 0.75293(18) 0.0330(6) Uani 1 1 d . . .
H21 H 0.5253 0.6327 0.7596 0.040 Uiso 1 1 calc R . .
C22 C 0.6174(2) 0.54554(19) 0.70363(17) 0.0280(6) Uani 1 1 d . . .
H22 H 0.5415 0.4896 0.6764 0.034 Uiso 1 1 calc R . .
C23 C 0.5022(2) 0.15578(18) 0.78966(16) 0.0218(6) Uani 1 1 d . . .
H23 H 0.5874 0.1408 0.8214 0.026 Uiso 1 1 calc R . .
C24 C 0.3984(2) 0.05037(19) 0.76675(16) 0.0240(6) Uani 1 1 d . . .
C25 C 0.2675(2) 0.0442(2) 0.75127(17) 0.0310(6) Uani 1 1 d . . .
H25 H 0.2420 0.1063 0.7584 0.037 Uiso 1 1 calc R . .
C26 C 0.1725(3) -0.0513(2) 0.72544(19) 0.0438(8) Uani 1 1 d . . .
H26 H 0.0829 -0.0540 0.7140 0.053 Uiso 1 1 calc R . .
C27 C 0.2086(3) -0.1413(2) 0.7166(2) 0.0493(9) Uani 1 1 d . . .
H27 H 0.1438 -0.2065 0.6988 0.059 Uiso 1 1 calc R . .
C28 C 0.3386(3) -0.1375(2) 0.7334(2) 0.0508(9) Uani 1 1 d . . .
H28 H 0.3636 -0.2001 0.7277 0.061 Uiso 1 1 calc R . .
C29 C 0.4335(3) -0.0415(2) 0.75867(19) 0.0362(7) Uani 1 1 d . . .
H29 H 0.5231 -0.0392 0.7705 0.043 Uiso 1 1 calc R . .
C30 C 0.4763(2) 0.22463(18) 0.86043(17) 0.0234(6) Uani 1 1 d . . .
C31 C 0.4345(2) 0.31373(19) 0.83827(18) 0.0287(6) Uani 1 1 d . . .
H31 H 0.4248 0.3358 0.7767 0.034 Uiso 1 1 calc R . .
C32 C 0.4067(3) 0.3712(2) 0.90483(19) 0.0363(7) Uani 1 1 d . . .
H32 H 0.3775 0.4318 0.8884 0.044 Uiso 1 1 calc R . .
C33 C 0.4214(2) 0.3405(2) 0.99477(19) 0.0363(7) Uani 1 1 d . . .
H33 H 0.4030 0.3800 1.0404 0.044 Uiso 1 1 calc R . .
C34 C 0.4630(2) 0.2523(2) 1.01779(19) 0.0335(7) Uani 1 1 d . . .
H34 H 0.4734 0.2310 1.0796 0.040 Uiso 1 1 calc R . .
C35 C 0.4896(2) 0.19466(19) 0.95161(17) 0.0273(6) Uani 1 1 d . . .
H35 H 0.5174 0.1336 0.9684 0.033 Uiso 1 1 calc R . .
C36 C 1.0112(2) 0.37534(18) 0.88627(17) 0.0232(6) Uani 1 1 d . . .
C37 C 1.0617(2) 0.46186(19) 0.84127(18) 0.0279(6) Uani 1 1 d . . .
H37 H 1.0225 0.4637 0.7759 0.033 Uiso 1 1 calc R . .
C38 C 1.1668(2) 0.5446(2) 0.88909(18) 0.0296(6) Uani 1 1 d . . .
H38 H 1.1986 0.6017 0.8565 0.036 Uiso 1 1 calc R . .
C39 C 1.2251(2) 0.54370(19) 0.98442(18) 0.0286(6) Uani 1 1 d . . .
H39 H 1.2969 0.6001 1.0178 0.034 Uiso 1 1 calc R . .
C40 C 1.1775(2) 0.45995(19) 1.03018(18) 0.0298(6) Uani 1 1 d . . .
H40 H 1.2172 0.4586 1.0956 0.036 Uiso 1 1 calc R . .
C41 C 1.0722(2) 0.37741(19) 0.98177(17) 0.0278(6) Uani 1 1 d . . .
H41 H 1.0411 0.3207 1.0151 0.033 Uiso 1 1 calc R . .
C42 C 0.8428(2) 0.15569(19) 0.89275(17) 0.0250(6) Uani 1 1 d . . .
C43 C 0.7989(2) 0.1636(2) 0.97157(18) 0.0311(6) Uani 1 1 d . . .
H43 H 0.7822 0.2272 0.9875 0.037 Uiso 1 1 calc R . .
C44 C 0.7793(3) 0.0813(2) 1.02671(19) 0.0386(7) Uani 1 1 d . . .
H44 H 0.7478 0.0883 1.0789 0.046 Uiso 1 1 calc R . .
C45 C 0.8055(3) -0.0109(2) 1.0061(2) 0.0420(8) Uani 1 1 d . . .
H45 H 0.7925 -0.0674 1.0441 0.050 Uiso 1 1 calc R . .
C46 C 0.8502(3) -0.0208(2) 0.9305(2) 0.0406(7) Uani 1 1 d . . .
H46 H 0.8691 -0.0841 0.9165 0.049 Uiso 1 1 calc R . .
C47 C 0.8682(2) 0.06143(19) 0.87371(18) 0.0316(6) Uani 1 1 d . . .
H47 H 0.8985 0.0530 0.8211 0.038 Uiso 1 1 calc R . .
C48 C 0.8944(2) 0.22042(18) 0.70983(17) 0.0233(6) Uani 1 1 d . . .
C49 C 1.0215(2) 0.23370(19) 0.70392(18) 0.0288(6) Uani 1 1 d . . .
H49 H 1.0936 0.2687 0.7558 0.035 Uiso 1 1 calc R . .
C50 C 1.0448(3) 0.19743(19) 0.62501(18) 0.0318(6) Uani 1 1 d . . .
H50 H 1.1322 0.2061 0.6240 0.038 Uiso 1 1 calc R . .
C51 C 0.9419(2) 0.14833(19) 0.54699(18) 0.0304(6) Uani 1 1 d . . .
H51 H 0.9580 0.1249 0.4920 0.037 Uiso 1 1 calc R . .
C52 C 0.8157(2) 0.13410(19) 0.55071(18) 0.0303(6) Uani 1 1 d . . .
H52 H 0.7443 0.1007 0.4978 0.036 Uiso 1 1 calc R . .
C53 C 0.7920(2) 0.16797(18) 0.63080(17) 0.0265(6) Uani 1 1 d . . .
H53 H 0.7044 0.1554 0.6324 0.032 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.733(2) . ?
Si1 C42 1.865(3) . ?
Si1 C36 1.865(2) . ?
Si1 C48 1.868(2) . ?
N1 C1 1.429(3) . ?
N1 H1 0.8800 . ?
C1 C2 1.403(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.388(3) . ?
C2 C10 1.530(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 C7 1.512(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C23 1.534(3) . ?
C7 C9 1.521(3) . ?
C7 C8 1.522(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.517(3) . ?
C10 C17 1.526(3) . ?
C10 H10 1.0000 . ?
C11 C16 1.388(3) . ?
C11 C12 1.390(3) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.387(3) . ?
C17 C18 1.393(3) . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C30 1.519(3) . ?
C23 C24 1.528(3) . ?
C23 H23 1.0000 . ?
C24 C25 1.384(3) . ?
C24 C29 1.384(3) . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C30 C35 1.396(3) . ?
C31 C32 1.390(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.387(3) . ?
C36 C37 1.406(3) . ?
C37 C38 1.387(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.393(3) . ?
C42 C43 1.403(3) . ?
C43 C44 1.383(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.369(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.402(3) . ?
C48 C53 1.405(3) . ?
C49 C50 1.378(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?

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
N1 Si1 C42 111.29(10) . . ?
N1 Si1 C36 106.13(10) . . ?
C42 Si1 C36 109.64(11) . . ?
N1 Si1 C48 111.18(10) . . ?
C42 Si1 C48 108.33(11) . . ?
C36 Si1 C48 110.26(11) . . ?
C1 N1 Si1 124.95(15) . . ?
C1 N1 H1 117.5 . . ?
Si1 N1 H1 117.5 . . ?
C2 C1 C6 119.6(2) . . ?
C2 C1 N1 119.6(2) . . ?
C6 C1 N1 120.8(2) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C10 120.5(2) . . ?
C1 C2 C10 120.1(2) . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C7 118.8(2) . . ?
C5 C4 C7 123.1(2) . . ?
C4 C5 C6 122.0(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 C23 121.3(2) . . ?
C1 C6 C23 119.8(2) . . ?
C4 C7 C9 109.5(2) . . ?
C4 C7 C8 114.2(2) . . ?
C9 C7 C8 111.7(2) . . ?
C4 C7 H7 107.0 . . ?
C9 C7 H7 107.0 . . ?
C8 C7 H7 107.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C17 113.19(19) . . ?
C11 C10 C2 111.92(18) . . ?
C17 C10 C2 111.48(19) . . ?
C11 C10 H10 106.6 . . ?
C17 C10 H10 106.6 . . ?
C2 C10 H10 106.6 . . ?
C16 C11 C12 118.4(2) . . ?
C16 C11 C10 121.9(2) . . ?
C12 C11 C10 119.5(2) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C17 C18 118.0(2) . . ?
C22 C17 C10 122.0(2) . . ?
C18 C17 C10 120.0(2) . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.7(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C30 C23 C24 110.26(18) . . ?
C30 C23 C6 113.28(19) . . ?
C24 C23 C6 112.83(18) . . ?
C30 C23 H23 106.7 . . ?
C24 C23 H23 106.7 . . ?
C6 C23 H23 106.7 . . ?
C25 C24 C29 118.4(2) . . ?
C25 C24 C23 121.3(2) . . ?
C29 C24 C23 120.4(2) . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 120.6(3) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C35 117.9(2) . . ?
C31 C30 C23 123.4(2) . . ?
C35 C30 C23 118.6(2) . . ?
C30 C31 C32 120.9(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 121.1(2) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C41 C36 C37 116.2(2) . . ?
C41 C36 Si1 123.37(19) . . ?
C37 C36 Si1 120.45(19) . . ?
C38 C37 C36 122.2(2) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C39 C38 C37 119.9(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 119.1(2) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 120.7(2) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C36 C41 C40 122.0(2) . . ?
C36 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C47 C42 C43 116.7(2) . . ?
C47 C42 Si1 122.5(2) . . ?
C43 C42 Si1 120.78(19) . . ?
C44 C43 C42 121.8(3) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 120.5(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 121.2(3) . . ?
C42 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C49 C48 C53 116.3(2) . . ?
C49 C48 Si1 120.55(18) . . ?
C53 C48 Si1 123.14(18) . . ?
C50 C49 C48 121.9(2) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C49 C50 C51 120.7(2) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 118.8(2) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C51 C52 C53 120.7(2) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C48 121.7(2) . . ?
C52 C53 H53 119.2 . . ?
C48 C53 H53 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C42 Si1 N1 C1 -95.8(2) . . . . ?
C36 Si1 N1 C1 144.95(18) . . . . ?
C48 Si1 N1 C1 25.0(2) . . . . ?
Si1 N1 C1 C2 -89.4(2) . . . . ?
Si1 N1 C1 C6 88.3(2) . . . . ?
C6 C1 C2 C3 -4.6(3) . . . . ?
N1 C1 C2 C3 173.2(2) . . . . ?
C6 C1 C2 C10 175.3(2) . . . . ?
N1 C1 C2 C10 -6.9(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C10 C2 C3 C4 -179.5(2) . . . . ?
C2 C3 C4 C5 2.9(4) . . . . ?
C2 C3 C4 C7 -172.8(2) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
C7 C4 C5 C6 173.3(2) . . . . ?
C4 C5 C6 C1 -1.8(4) . . . . ?
C4 C5 C6 C23 176.3(2) . . . . ?
C2 C1 C6 C5 5.3(3) . . . . ?
N1 C1 C6 C5 -172.5(2) . . . . ?
C2 C1 C6 C23 -172.9(2) . . . . ?
N1 C1 C6 C23 9.3(3) . . . . ?
C3 C4 C7 C9 90.1(3) . . . . ?
C5 C4 C7 C9 -85.4(3) . . . . ?
C3 C4 C7 C8 -143.8(2) . . . . ?
C5 C4 C7 C8 40.7(3) . . . . ?
C3 C2 C10 C11 -21.7(3) . . . . ?
C1 C2 C10 C11 158.4(2) . . . . ?
C3 C2 C10 C17 106.2(2) . . . . ?
C1 C2 C10 C17 -73.7(3) . . . . ?
C17 C10 C11 C16 -28.2(3) . . . . ?
C2 C10 C11 C16 98.8(3) . . . . ?
C17 C10 C11 C12 155.2(2) . . . . ?
C2 C10 C11 C12 -77.8(3) . . . . ?
C16 C11 C12 C13 -1.1(4) . . . . ?
C10 C11 C12 C13 175.6(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C14 C15 C16 C11 0.7(4) . . . . ?
C12 C11 C16 C15 0.5(3) . . . . ?
C10 C11 C16 C15 -176.1(2) . . . . ?
C11 C10 C17 C22 106.6(2) . . . . ?
C2 C10 C17 C22 -20.6(3) . . . . ?
C11 C10 C17 C18 -71.6(3) . . . . ?
C2 C10 C17 C18 161.2(2) . . . . ?
C22 C17 C18 C19 1.5(3) . . . . ?
C10 C17 C18 C19 179.8(2) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C20 C21 C22 C17 0.3(4) . . . . ?
C18 C17 C22 C21 -1.3(3) . . . . ?
C10 C17 C22 C21 -179.5(2) . . . . ?
C5 C6 C23 C30 -109.7(2) . . . . ?
C1 C6 C23 C30 68.5(3) . . . . ?
C5 C6 C23 C24 16.5(3) . . . . ?
C1 C6 C23 C24 -165.4(2) . . . . ?
C30 C23 C24 C25 43.3(3) . . . . ?
C6 C23 C24 C25 -84.5(3) . . . . ?
C30 C23 C24 C29 -138.4(2) . . . . ?
C6 C23 C24 C29 93.9(3) . . . . ?
C29 C24 C25 C26 -1.9(4) . . . . ?
C23 C24 C25 C26 176.5(2) . . . . ?
C24 C25 C26 C27 1.1(4) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C25 C24 C29 C28 1.5(4) . . . . ?
C23 C24 C29 C28 -176.9(2) . . . . ?
C27 C28 C29 C24 -0.3(4) . . . . ?
C24 C23 C30 C31 -110.2(2) . . . . ?
C6 C23 C30 C31 17.3(3) . . . . ?
C24 C23 C30 C35 66.9(3) . . . . ?
C6 C23 C30 C35 -165.6(2) . . . . ?
C35 C30 C31 C32 -0.1(4) . . . . ?
C23 C30 C31 C32 177.1(2) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C33 C34 C35 C30 0.6(4) . . . . ?
C31 C30 C35 C34 -0.5(3) . . . . ?
C23 C30 C35 C34 -177.8(2) . . . . ?
N1 Si1 C36 C41 108.8(2) . . . . ?
C42 Si1 C36 C41 -11.5(2) . . . . ?
C48 Si1 C36 C41 -130.7(2) . . . . ?
N1 Si1 C36 C37 -69.4(2) . . . . ?
C42 Si1 C36 C37 170.32(19) . . . . ?
C48 Si1 C36 C37 51.1(2) . . . . ?
C41 C36 C37 C38 0.2(4) . . . . ?
Si1 C36 C37 C38 178.48(19) . . . . ?
C36 C37 C38 C39 -0.2(4) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C38 C39 C40 C41 -0.2(4) . . . . ?
C37 C36 C41 C40 -0.2(4) . . . . ?
Si1 C36 C41 C40 -178.44(19) . . . . ?
C39 C40 C41 C36 0.2(4) . . . . ?
N1 Si1 C42 C47 133.96(19) . . . . ?
C36 Si1 C42 C47 -108.9(2) . . . . ?
C48 Si1 C42 C47 11.4(2) . . . . ?
N1 Si1 C42 C43 -46.9(2) . . . . ?
C36 Si1 C42 C43 70.2(2) . . . . ?
C48 Si1 C42 C43 -169.40(18) . . . . ?
C47 C42 C43 C44 -1.3(4) . . . . ?
Si1 C42 C43 C44 179.53(19) . . . . ?
C42 C43 C44 C45 1.3(4) . . . . ?
C43 C44 C45 C46 -0.3(4) . . . . ?
C44 C45 C46 C47 -0.7(4) . . . . ?
C43 C42 C47 C46 0.3(3) . . . . ?
Si1 C42 C47 C46 179.44(19) . . . . ?
C45 C46 C47 C42 0.7(4) . . . . ?
N1 Si1 C48 C49 141.60(19) . . . . ?
C42 Si1 C48 C49 -95.8(2) . . . . ?
C36 Si1 C48 C49 24.2(2) . . . . ?
N1 Si1 C48 C53 -40.1(2) . . . . ?
C42 Si1 C48 C53 82.5(2) . . . . ?
C36 Si1 C48 C53 -157.52(19) . . . . ?
C53 C48 C49 C50 0.0(4) . . . . ?
Si1 C48 C49 C50 178.46(19) . . . . ?
C48 C49 C50 C51 1.7(4) . . . . ?
C49 C50 C51 C52 -1.6(4) . . . . ?
C50 C51 C52 C53 -0.1(4) . . . . ?
C51 C52 C53 C48 1.9(4) . . . . ?
C49 C48 C53 C52 -1.8(4) . . . . ?
Si1 C48 C53 C52 179.84(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.23
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.056
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound6
_database_code_depnum_ccdc_archive 'CCDC 1845274'
_audit_update_record             
;
2018-05-25 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H64 N2 O Yb'
_chemical_formula_weight         834.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   16.6188(8)
_cell_length_b                   11.5082(6)
_cell_length_c                   21.4270(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.766(5)
_cell_angle_gamma                90.00
_cell_volume                     4083.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3884
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      25.68

_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20074
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.68
_reflns_number_total             3884
_reflns_number_gt                3708
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0230P)²+5.6816P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3884
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_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 0.5000 0.947378(14) 0.2500 0.02807(7) Uani 1 2 d S . .
O1 O 0.5000 0.7406(2) 0.2500 0.0321(6) Uani 1 2 d S . .
N1 N 0.59289(12) 1.02555(18) 0.32491(9) 0.0214(4) Uani 1 1 d . . .
C1 C 0.60098(14) 1.1281(2) 0.35935(11) 0.0213(5) Uani 1 1 d . . .
C2 C 0.53177(15) 1.1997(2) 0.36093(11) 0.0227(5) Uani 1 1 d . . .
C3 C 0.53557(16) 1.3053(2) 0.39237(11) 0.0269(6) Uani 1 1 d . . .
H3 H 0.4881 1.3513 0.3924 0.032 Uiso 1 1 calc R . .
C4 C 0.60609(17) 1.3456(2) 0.42349(12) 0.0311(6) Uani 1 1 d . . .
C5 C 0.67399(16) 1.2759(2) 0.42201(12) 0.0306(6) Uani 1 1 d . . .
H5 H 0.7230 1.3018 0.4434 0.037 Uiso 1 1 calc R . .
C6 C 0.67399(15) 1.1702(2) 0.39086(11) 0.0267(6) Uani 1 1 d . . .
C7 C 0.45200(14) 1.1582(2) 0.33056(12) 0.0276(6) Uani 1 1 d . . .
H7A H 0.4531 1.1606 0.2849 0.041 Uiso 1 1 calc R . .
H7B H 0.4087 1.2087 0.3432 0.041 Uiso 1 1 calc R . .
H7C H 0.4422 1.0783 0.3438 0.041 Uiso 1 1 calc R . .
C8 C 0.6091(2) 1.4612(3) 0.45710(15) 0.0452(8) Uani 1 1 d . . .
H8A H 0.5863 1.4526 0.4976 0.068 Uiso 1 1 calc R . .
H8B H 0.5776 1.5186 0.4316 0.068 Uiso 1 1 calc R . .
H8C H 0.6653 1.4873 0.4639 0.068 Uiso 1 1 calc R . .
C9 C 0.75360(15) 1.1070(3) 0.38919(14) 0.0350(6) Uani 1 1 d . . .
H9A H 0.7972 1.1556 0.4085 0.052 Uiso 1 1 calc R . .
H9B H 0.7636 1.0906 0.3456 0.052 Uiso 1 1 calc R . .
H9C H 0.7515 1.0338 0.4124 0.052 Uiso 1 1 calc R . .
C10 C 0.64163(14) 0.9281(2) 0.34179(11) 0.0219(5) Uani 1 1 d . . .
C11 C 0.63869(15) 0.8721(2) 0.40065(11) 0.0239(5) Uani 1 1 d . . .
C12 C 0.68630(16) 0.7743(2) 0.41390(12) 0.0300(6) Uani 1 1 d . . .
H12 H 0.6863 0.7390 0.4540 0.036 Uiso 1 1 calc R . .
C13 C 0.73366(16) 0.7273(3) 0.37022(12) 0.0342(6) Uani 1 1 d . . .
H13 H 0.7655 0.6603 0.3801 0.041 Uiso 1 1 calc R . .
C14 C 0.73417(16) 0.7789(3) 0.31211(12) 0.0335(6) Uani 1 1 d . . .
H14 H 0.7654 0.7452 0.2817 0.040 Uiso 1 1 calc R . .
C15 C 0.69012(14) 0.8787(2) 0.29711(11) 0.0260(6) Uani 1 1 d . . .
C16 C 0.58408(16) 0.9140(2) 0.44948(11) 0.0270(6) Uani 1 1 d . . .
H16 H 0.5519 0.9810 0.4311 0.032 Uiso 1 1 calc R . .
C17 C 0.6329(2) 0.9575(3) 0.50871(14) 0.0470(8) Uani 1 1 d . . .
H17A H 0.5960 0.9824 0.5394 0.070 Uiso 1 1 calc R . .
H17B H 0.6667 1.0232 0.4981 0.070 Uiso 1 1 calc R . .
H17C H 0.6674 0.8946 0.5265 0.070 Uiso 1 1 calc R . .
C18 C 0.5248(2) 0.8203(3) 0.46621(15) 0.0454(8) Uani 1 1 d . . .
H18A H 0.5547 0.7531 0.4841 0.068 Uiso 1 1 calc R . .
H18B H 0.4917 0.7964 0.4284 0.068 Uiso 1 1 calc R . .
H18C H 0.4898 0.8511 0.4969 0.068 Uiso 1 1 calc R . .
C19 C 0.69972(15) 0.9370(2) 0.23450(12) 0.0294(6) Uani 1 1 d . . .
H19 H 0.6737 1.0153 0.2350 0.035 Uiso 1 1 calc R . .
C20 C 0.65954(17) 0.8689(3) 0.17927(12) 0.0367(7) Uani 1 1 d . . .
H20A H 0.6833 0.7910 0.1784 0.055 Uiso 1 1 calc R . .
H20B H 0.6680 0.9095 0.1402 0.055 Uiso 1 1 calc R . .
H20C H 0.6015 0.8625 0.1838 0.055 Uiso 1 1 calc R . .
C21 C 0.78931(18) 0.9543(3) 0.22354(15) 0.0434(8) Uani 1 1 d . . .
H21A H 0.8164 0.9964 0.2591 0.065 Uiso 1 1 calc R . .
H21B H 0.7935 0.9992 0.1851 0.065 Uiso 1 1 calc R . .
H21C H 0.8151 0.8784 0.2195 0.065 Uiso 1 1 calc R . .
C22 C 0.5304(2) 0.6672(3) 0.30154(14) 0.0447(8) Uani 1 1 d . . .
H22A H 0.5088 0.6927 0.3410 0.054 Uiso 1 1 calc R . .
H22B H 0.5901 0.6705 0.3069 0.054 Uiso 1 1 calc R . .
C23 C 0.5029(2) 0.5478(3) 0.28522(15) 0.0444(8) Uani 1 1 d . . .
H23A H 0.4498 0.5316 0.3011 0.053 Uiso 1 1 calc R . .
H23B H 0.5425 0.4894 0.3025 0.053 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N1 2.315(2) . ?
Yb1 N1 2.315(2) 2_655 ?
Yb1 O1 2.380(3) . ?
O1 C22 1.448(3) 2_655 ?
O1 C22 1.448(3) . ?
N1 C1 1.392(3) . ?
N1 C10 1.413(3) . ?
C1 C2 1.418(3) . ?
C1 C6 1.424(3) . ?
C2 C3 1.389(4) . ?
C2 C7 1.505(3) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C8 1.511(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.513(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.420(3) . ?
C10 C11 1.420(3) . ?
C11 C12 1.392(4) . ?
C11 C16 1.519(3) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C19 1.520(4) . ?
C16 C18 1.524(4) . ?
C16 C17 1.532(4) . ?
C16 H16 1.0000 . ?
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 C20 1.526(4) . ?
C19 C21 1.540(4) . ?
C19 H19 1.0000 . ?
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 C23 1.480(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C23 1.504(6) 2_655 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Yb1 N1 134.25(10) . 2_655 ?
N1 Yb1 O1 112.87(5) . . ?
N1 Yb1 O1 112.87(5) 2_655 . ?
C22 O1 C22 108.6(3) 2_655 . ?
C22 O1 Yb1 125.70(15) 2_655 . ?
C22 O1 Yb1 125.70(15) . . ?
C1 N1 C10 120.6(2) . . ?
C1 N1 Yb1 136.59(16) . . ?
C10 N1 Yb1 101.77(14) . . ?
N1 C1 C2 117.5(2) . . ?
N1 C1 C6 125.5(2) . . ?
C2 C1 C6 116.9(2) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 C7 119.3(2) . . ?
C1 C2 C7 119.5(2) . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 117.0(2) . . ?
C3 C4 C8 121.3(3) . . ?
C5 C4 C8 121.7(3) . . ?
C4 C5 C6 123.4(2) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C9 117.9(2) . . ?
C1 C6 C9 122.5(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C15 119.4(2) . . ?
N1 C10 C11 121.7(2) . . ?
C15 C10 C11 118.7(2) . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 C16 118.6(2) . . ?
C10 C11 C16 122.3(2) . . ?
C13 C12 C11 121.6(2) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.5(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 119.6(2) . . ?
C14 C15 C19 118.6(2) . . ?
C10 C15 C19 121.7(2) . . ?
C11 C16 C18 111.9(2) . . ?
C11 C16 C17 111.6(2) . . ?
C18 C16 C17 110.2(2) . . ?
C11 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 C20 112.7(2) . . ?
C15 C19 C21 111.4(2) . . ?
C20 C19 C21 108.3(2) . . ?
C15 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 106.3(2) . . ?
O1 C22 H22A 110.5 . . ?
C23 C22 H22A 110.5 . . ?
O1 C22 H22B 110.5 . . ?
C23 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
C22 C23 C23 103.30(19) . 2_655 ?
C22 C23 H23A 111.1 . . ?
C23 C23 H23A 111.1 2_655 . ?
C22 C23 H23B 111.1 . . ?
C23 C23 H23B 111.1 2_655 . ?
H23A C23 H23B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Yb1 O1 C22 -159.22(18) . . . 2_655 ?
N1 Yb1 O1 C22 20.78(18) 2_655 . . 2_655 ?
N1 Yb1 O1 C22 20.78(18) . . . . ?
N1 Yb1 O1 C22 -159.22(18) 2_655 . . . ?
N1 Yb1 N1 C1 26.8(2) 2_655 . . . ?
O1 Yb1 N1 C1 -153.2(2) . . . . ?
N1 Yb1 N1 C10 -165.49(14) 2_655 . . . ?
O1 Yb1 N1 C10 14.51(14) . . . . ?
C10 N1 C1 C2 -151.2(2) . . . . ?
Yb1 N1 C1 C2 14.8(3) . . . . ?
C10 N1 C1 C6 31.9(3) . . . . ?
Yb1 N1 C1 C6 -162.08(18) . . . . ?
N1 C1 C2 C3 -177.7(2) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
N1 C1 C2 C7 5.1(3) . . . . ?
C6 C1 C2 C7 -177.8(2) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C7 C2 C3 C4 177.1(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 C8 179.6(2) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C8 C4 C5 C6 -178.9(3) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
C4 C5 C6 C9 175.8(2) . . . . ?
N1 C1 C6 C5 178.0(2) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
N1 C1 C6 C9 1.2(4) . . . . ?
C2 C1 C6 C9 -175.6(2) . . . . ?
C1 N1 C10 C15 -123.3(2) . . . . ?
Yb1 N1 C10 C15 66.5(2) . . . . ?
C1 N1 C10 C11 61.9(3) . . . . ?
Yb1 N1 C10 C11 -108.3(2) . . . . ?
N1 C10 C11 C12 178.1(2) . . . . ?
C15 C10 C11 C12 3.2(4) . . . . ?
N1 C10 C11 C16 -0.8(4) . . . . ?
C15 C10 C11 C16 -175.7(2) . . . . ?
C10 C11 C12 C13 -2.9(4) . . . . ?
C16 C11 C12 C13 176.1(3) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C15 1.9(4) . . . . ?
C13 C14 C15 C10 -1.6(4) . . . . ?
C13 C14 C15 C19 174.3(3) . . . . ?
N1 C10 C15 C14 -176.0(2) . . . . ?
C11 C10 C15 C14 -1.0(4) . . . . ?
N1 C10 C15 C19 8.2(4) . . . . ?
C11 C10 C15 C19 -176.8(2) . . . . ?
C12 C11 C16 C18 -58.1(3) . . . . ?
C10 C11 C16 C18 120.8(3) . . . . ?
C12 C11 C16 C17 65.8(3) . . . . ?
C10 C11 C16 C17 -115.3(3) . . . . ?
C14 C15 C19 C20 72.6(3) . . . . ?
C10 C15 C19 C20 -111.6(3) . . . . ?
C14 C15 C19 C21 -49.5(3) . . . . ?
C10 C15 C19 C21 126.3(3) . . . . ?
C22 O1 C22 C23 -11.28(17) 2_655 . . . ?
Yb1 O1 C22 C23 168.73(17) . . . . ?
O1 C22 C23 C23 28.8(4) . . . 2_655 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.073
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1845271'
_audit_update_record             
;
2018-05-25 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H64 Ca N O2 Si'
_chemical_formula_weight         947.33

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'
Ca Ca 0.2262 0.3064 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.389(2)
_cell_length_b                   21.553(4)
_cell_length_c                   22.714(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.37(3)
_cell_angle_gamma                90.00
_cell_volume                     5081.6(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12086
_cell_measurement_theta_min      1.30
_cell_measurement_theta_max      27.93

_exptl_crystal_description       'cut needle'
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2020
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45609
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         27.93
_reflns_number_total             12086
_reflns_number_gt                9165
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 1/2 molecule of benzene was refined in the asymmetric unit with its carbon
 atoms set as anisotropic. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0670P)²+2.5893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0265(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12086
_refine_ls_number_parameters     625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1241
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_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
Ca1 Ca 0.20330(4) 0.294641(18) 0.228426(16) 0.02245(11) Uani 1 1 d . . .
Si1 Si 0.06734(5) 0.31014(2) 0.35250(2) 0.01928(12) Uani 1 1 d . . .
O1 O 0.35348(14) 0.34236(7) 0.16697(6) 0.0286(3) Uani 1 1 d . . .
N1 N 0.07319(14) 0.25504(7) 0.30052(6) 0.0192(3) Uani 1 1 d . . .
C1 C 0.00196(17) 0.20244(8) 0.28334(8) 0.0182(3) Uani 1 1 d . . .
O2 O 0.38415(13) 0.24061(7) 0.26886(6) 0.0282(3) Uani 1 1 d . . .
C2 C -0.02305(17) 0.19170(9) 0.22186(8) 0.0203(4) Uani 1 1 d . . .
C3 C -0.09825(18) 0.14115(9) 0.20266(8) 0.0228(4) Uani 1 1 d . . .
H3 H -0.1129 0.1350 0.1615 0.027 Uiso 1 1 calc R . .
C4 C -0.15233(18) 0.09957(9) 0.24125(8) 0.0223(4) Uani 1 1 d . . .
C5 C -0.12151(18) 0.10831(9) 0.30087(8) 0.0221(4) Uani 1 1 d . . .
H5 H -0.1544 0.0796 0.3282 0.026 Uiso 1 1 calc R . .
C6 C -0.04498(17) 0.15686(8) 0.32248(8) 0.0196(4) Uani 1 1 d . . .
C7 C -0.2405(2) 0.04654(9) 0.22153(9) 0.0273(4) Uani 1 1 d . . .
H7 H -0.3033 0.0403 0.2532 0.033 Uiso 1 1 calc R . .
C8 C -0.3189(2) 0.05978(11) 0.16478(10) 0.0362(5) Uani 1 1 d . . .
H8A H -0.2613 0.0618 0.1318 0.054 Uiso 1 1 calc R . .
H8B H -0.3639 0.0995 0.1684 0.054 Uiso 1 1 calc R . .
H8C H -0.3821 0.0266 0.1577 0.054 Uiso 1 1 calc R . .
C9 C -0.1660(3) -0.01325(10) 0.21635(11) 0.0402(5) Uani 1 1 d . . .
H9A H -0.2257 -0.0472 0.2063 0.060 Uiso 1 1 calc R . .
H9B H -0.1204 -0.0223 0.2540 0.060 Uiso 1 1 calc R . .
H9C H -0.1035 -0.0090 0.1854 0.060 Uiso 1 1 calc R . .
C10 C 0.02970(18) 0.23286(9) 0.17505(8) 0.0223(4) Uani 1 1 d . . .
C11 C -0.03236(18) 0.29179(9) 0.16410(8) 0.0224(4) Uani 1 1 d . . .
C12 C 0.0213(2) 0.34141(9) 0.13101(8) 0.0248(4) Uani 1 1 d . . .
H12 H 0.1003 0.3349 0.1124 0.030 Uiso 1 1 calc R . .
C13 C -0.0389(2) 0.39887(9) 0.12533(9) 0.0277(4) Uani 1 1 d . . .
H13 H -0.0009 0.4302 0.1022 0.033 Uiso 1 1 calc R . .
C14 C -0.1529(2) 0.41159(10) 0.15248(9) 0.0306(4) Uani 1 1 d . . .
H14 H -0.1934 0.4510 0.1484 0.037 Uiso 1 1 calc R . .
C15 C -0.2064(2) 0.36457(10) 0.18607(9) 0.0287(4) Uani 1 1 d . . .
H15 H -0.2840 0.3723 0.2055 0.034 Uiso 1 1 calc R . .
C16 C -0.14869(19) 0.30702(9) 0.19163(9) 0.0252(4) Uani 1 1 d . . .
H16 H -0.1884 0.2763 0.2148 0.030 Uiso 1 1 calc R . .
C17 C 0.12567(19) 0.20527(9) 0.13822(8) 0.0222(4) Uani 1 1 d . . .
C18 C 0.1462(2) 0.22193(9) 0.07878(8) 0.0246(4) Uani 1 1 d . . .
H18 H 0.0941 0.2535 0.0608 0.030 Uiso 1 1 calc R . .
C19 C 0.2392(2) 0.19383(10) 0.04633(9) 0.0286(4) Uani 1 1 d . . .
H19 H 0.2486 0.2062 0.0066 0.034 Uiso 1 1 calc R . .
C20 C 0.3195(2) 0.14791(10) 0.07023(9) 0.0298(4) Uani 1 1 d . . .
H20 H 0.3845 0.1295 0.0478 0.036 Uiso 1 1 calc R . .
C21 C 0.3015(2) 0.12990(10) 0.12798(9) 0.0283(4) Uani 1 1 d . . .
H21 H 0.3545 0.0984 0.1453 0.034 Uiso 1 1 calc R . .
C22 C 0.20706(19) 0.15734(9) 0.16075(8) 0.0253(4) Uani 1 1 d . . .
H22 H 0.1965 0.1434 0.1999 0.030 Uiso 1 1 calc R . .
C23 C -0.00549(17) 0.15769(9) 0.38825(8) 0.0198(4) Uani 1 1 d . . .
H23 H 0.0051 0.2021 0.4001 0.024 Uiso 1 1 calc R . .
C24 C 0.12419(17) 0.12567(9) 0.40078(8) 0.0204(4) Uani 1 1 d . . .
C25 C 0.16644(18) 0.07660(9) 0.36632(8) 0.0236(4) Uani 1 1 d . . .
H25 H 0.1158 0.0635 0.3328 0.028 Uiso 1 1 calc R . .
C26 C 0.28217(19) 0.04680(10) 0.38073(9) 0.0268(4) Uani 1 1 d . . .
H26 H 0.3094 0.0132 0.3571 0.032 Uiso 1 1 calc R . .
C27 C 0.35801(19) 0.06536(9) 0.42890(9) 0.0271(4) Uani 1 1 d . . .
H27 H 0.4376 0.0452 0.4380 0.033 Uiso 1 1 calc R . .
C28 C 0.31698(19) 0.11383(9) 0.46396(9) 0.0263(4) Uani 1 1 d . . .
H28 H 0.3682 0.1268 0.4973 0.032 Uiso 1 1 calc R . .
C29 C 0.20043(18) 0.14321(9) 0.44987(8) 0.0229(4) Uani 1 1 d . . .
H29 H 0.1723 0.1759 0.4742 0.027 Uiso 1 1 calc R . .
C30 C -0.10961(18) 0.12999(9) 0.42596(8) 0.0212(4) Uani 1 1 d . . .
C31 C -0.10232(19) 0.06992(9) 0.44842(9) 0.0257(4) Uani 1 1 d . . .
H31 H -0.0282 0.0454 0.4421 0.031 Uiso 1 1 calc R . .
C32 C -0.2026(2) 0.04529(10) 0.48009(9) 0.0297(4) Uani 1 1 d . . .
H32 H -0.1965 0.0041 0.4950 0.036 Uiso 1 1 calc R . .
C33 C -0.3106(2) 0.08051(11) 0.48991(9) 0.0306(5) Uani 1 1 d . . .
H33 H -0.3790 0.0637 0.5114 0.037 Uiso 1 1 calc R . .
C34 C -0.3187(2) 0.14075(10) 0.46820(9) 0.0301(4) Uani 1 1 d . . .
H34 H -0.3926 0.1652 0.4751 0.036 Uiso 1 1 calc R . .
C35 C -0.21916(19) 0.16526(10) 0.43653(8) 0.0253(4) Uani 1 1 d . . .
H35 H -0.2256 0.2065 0.4219 0.030 Uiso 1 1 calc R . .
C36 C 0.14355(18) 0.38228(9) 0.31872(8) 0.0218(4) Uani 1 1 d . . .
C37 C 0.06995(19) 0.41273(9) 0.27425(8) 0.0246(4) Uani 1 1 d . . .
H37 H -0.0066 0.3935 0.2588 0.030 Uiso 1 1 calc R . .
C38 C 0.1055(2) 0.47012(9) 0.25200(9) 0.0275(4) Uani 1 1 d . . .
H38 H 0.0529 0.4898 0.2223 0.033 Uiso 1 1 calc R . .
C39 C 0.2176(2) 0.49835(9) 0.27325(9) 0.0273(4) Uani 1 1 d . . .
H39 H 0.2423 0.5375 0.2581 0.033 Uiso 1 1 calc R . .
C40 C 0.2935(2) 0.46949(10) 0.31653(9) 0.0298(4) Uani 1 1 d . . .
H40 H 0.3709 0.4887 0.3309 0.036 Uiso 1 1 calc R . .
C41 C 0.2568(2) 0.41241(10) 0.33909(9) 0.0278(4) Uani 1 1 d . . .
H41 H 0.3097 0.3933 0.3690 0.033 Uiso 1 1 calc R . .
C42 C -0.09776(19) 0.33797(9) 0.37178(8) 0.0232(4) Uani 1 1 d . . .
C43 C -0.21118(19) 0.30857(10) 0.35192(9) 0.0276(4) Uani 1 1 d . . .
H43 H -0.2061 0.2733 0.3270 0.033 Uiso 1 1 calc R . .
C44 C -0.3318(2) 0.32978(11) 0.36781(10) 0.0355(5) Uani 1 1 d . . .
H44 H -0.4077 0.3089 0.3540 0.043 Uiso 1 1 calc R . .
C45 C -0.3406(2) 0.38134(11) 0.40385(10) 0.0372(5) Uani 1 1 d . . .
H45 H -0.4224 0.3953 0.4156 0.045 Uiso 1 1 calc R . .
C46 C -0.2303(2) 0.41234(11) 0.42267(9) 0.0351(5) Uani 1 1 d . . .
H46 H -0.2363 0.4484 0.4465 0.042 Uiso 1 1 calc R . .
C47 C -0.1103(2) 0.39098(9) 0.40693(9) 0.0283(4) Uani 1 1 d . . .
H47 H -0.0351 0.4127 0.4203 0.034 Uiso 1 1 calc R . .
C48 C 0.16130(19) 0.29886(9) 0.42506(8) 0.0224(4) Uani 1 1 d . . .
C49 C 0.2948(2) 0.29015(9) 0.42595(8) 0.0251(4) Uani 1 1 d . . .
H49 H 0.3367 0.2884 0.3896 0.030 Uiso 1 1 calc R . .
C50 C 0.3685(2) 0.28392(10) 0.47822(9) 0.0292(4) Uani 1 1 d . . .
H50 H 0.4592 0.2785 0.4773 0.035 Uiso 1 1 calc R . .
C51 C 0.1761(2) 0.29371(10) 0.53252(9) 0.0301(4) Uani 1 1 d . . .
H51 H 0.1347 0.2946 0.5690 0.036 Uiso 1 1 calc R . .
C52 C 0.3084(2) 0.28566(10) 0.53182(9) 0.0311(5) Uani 1 1 d . . .
H52 H 0.3578 0.2813 0.5677 0.037 Uiso 1 1 calc R . .
C53 C 0.1038(2) 0.30054(9) 0.47993(8) 0.0257(4) Uani 1 1 d . . .
H53 H 0.0133 0.3065 0.4812 0.031 Uiso 1 1 calc R . .
C54 C 0.3696(2) 0.18411(10) 0.30368(9) 0.0315(5) Uani 1 1 d . . .
H54A H 0.2865 0.1636 0.2934 0.038 Uiso 1 1 calc R . .
H54B H 0.3732 0.1938 0.3463 0.038 Uiso 1 1 calc R . .
C55 C 0.4815(2) 0.14283(11) 0.28820(11) 0.0372(5) Uani 1 1 d . . .
H55A H 0.5078 0.1154 0.3215 0.045 Uiso 1 1 calc R . .
H55B H 0.4598 0.1172 0.2530 0.045 Uiso 1 1 calc R . .
C56 C 0.5853(2) 0.18980(11) 0.27592(13) 0.0420(6) Uani 1 1 d . . .
H56A H 0.6266 0.2058 0.3129 0.050 Uiso 1 1 calc R . .
H56B H 0.6521 0.1718 0.2512 0.050 Uiso 1 1 calc R . .
C57 C 0.5107(2) 0.23976(11) 0.24355(11) 0.0370(5) Uani 1 1 d . . .
H57A H 0.5539 0.2804 0.2490 0.044 Uiso 1 1 calc R . .
H57B H 0.5030 0.2304 0.2009 0.044 Uiso 1 1 calc R . .
C58 C 0.3905(2) 0.32113(11) 0.10876(10) 0.0359(5) Uani 1 1 d . . .
H58A H 0.3204 0.3291 0.0788 0.043 Uiso 1 1 calc R . .
H58B H 0.4097 0.2761 0.1094 0.043 Uiso 1 1 calc R . .
C59 C 0.5078(2) 0.35759(11) 0.09539(10) 0.0371(5) Uani 1 1 d . . .
H59A H 0.5163 0.3624 0.0524 0.045 Uiso 1 1 calc R . .
H59B H 0.5867 0.3378 0.1126 0.045 Uiso 1 1 calc R . .
C60 C 0.4822(2) 0.41932(10) 0.12446(10) 0.0344(5) Uani 1 1 d . . .
H60A H 0.4250 0.4457 0.0991 0.041 Uiso 1 1 calc R . .
H60B H 0.5635 0.4419 0.1337 0.041 Uiso 1 1 calc R . .
C61 C 0.4171(2) 0.40046(10) 0.18017(10) 0.0349(5) Uani 1 1 d . . .
H61A H 0.4814 0.3954 0.2132 0.042 Uiso 1 1 calc R . .
H61B H 0.3537 0.4323 0.1912 0.042 Uiso 1 1 calc R . .
C62 C 0.4043(3) 0.45513(12) 0.50190(11) 0.0493(7) Uani 1 1 d . . .
H62 H 0.3390 0.4244 0.5032 0.059 Uiso 1 1 calc R . .
C63 C 0.3883(3) 0.50627(13) 0.46531(11) 0.0488(7) Uani 1 1 d . . .
H63 H 0.3115 0.5107 0.4415 0.059 Uiso 1 1 calc R . .
C64 C 0.4834(3) 0.55072(13) 0.46339(11) 0.0504(7) Uani 1 1 d . . .
H64 H 0.4719 0.5856 0.4381 0.061 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 N1 2.3282(16) . ?
Ca1 O2 2.3637(15) . ?
Ca1 O1 2.3709(15) . ?
Ca1 C10 2.513(2) . ?
Ca1 C11 2.799(2) . ?
Ca1 C36 2.8750(19) . ?
Ca1 C17 2.9022(19) . ?
Ca1 C12 3.024(2) . ?
Ca1 C37 3.098(2) . ?
Ca1 C1 3.1774(19) . ?
Ca1 Si1 3.2215(10) . ?
Ca1 C2 3.2320(19) . ?
Si1 N1 1.6774(16) . ?
Si1 C42 1.886(2) . ?
Si1 C48 1.896(2) . ?
Si1 C36 1.919(2) . ?
O1 C61 1.441(3) . ?
O1 C58 1.465(2) . ?
N1 C1 1.401(2) . ?
C1 C6 1.425(2) . ?
C1 C2 1.429(2) . ?
O2 C57 1.457(2) . ?
O2 C54 1.463(3) . ?
C2 C3 1.400(3) . ?
C2 C10 1.505(2) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 C7 1.521(3) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C23 1.533(2) . ?
C7 C9 1.511(3) . ?
C7 C8 1.523(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.441(3) . ?
C10 C17 1.455(3) . ?
C11 C16 1.422(3) . ?
C11 C12 1.433(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.417(3) . ?
C17 C18 1.422(3) . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C30 1.529(2) . ?
C23 C24 1.530(3) . ?
C23 H23 1.0000 . ?
C24 C29 1.393(3) . ?
C24 C25 1.397(3) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.392(3) . ?
C30 C35 1.398(3) . ?
C31 C32 1.395(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.404(3) . ?
C36 C41 1.405(3) . ?
C37 C38 1.392(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.396(3) . ?
C42 C47 1.403(3) . ?
C43 C44 1.395(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.399(3) . ?
C48 C53 1.405(3) . ?
C49 C50 1.392(3) . ?
C49 H49 0.9500 . ?
C50 C52 1.391(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(3) . ?
C51 C53 1.393(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.516(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.514(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.501(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.492(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.514(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.515(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.386(4) . ?
C62 C64 1.386(4) 3_666 ?
C62 H62 0.9500 . ?
C63 C64 1.378(4) . ?
C63 H63 0.9500 . ?
C64 C62 1.386(4) 3_666 ?
C64 H64 0.9500 . ?

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
N1 Ca1 O2 91.23(5) . . ?
N1 Ca1 O1 171.32(5) . . ?
O2 Ca1 O1 84.87(5) . . ?
N1 Ca1 C10 73.69(6) . . ?
O2 Ca1 C10 118.00(6) . . ?
O1 Ca1 C10 114.99(6) . . ?
N1 Ca1 C11 80.70(6) . . ?
O2 Ca1 C11 148.86(6) . . ?
O1 Ca1 C11 106.55(6) . . ?
C10 Ca1 C11 30.89(6) . . ?
N1 Ca1 C36 65.81(6) . . ?
O2 Ca1 C36 103.78(6) . . ?
O1 Ca1 C36 107.57(5) . . ?
C10 Ca1 C36 121.36(6) . . ?
C11 Ca1 C36 100.18(6) . . ?
N1 Ca1 C17 95.78(6) . . ?
O2 Ca1 C17 98.08(6) . . ?
O1 Ca1 C17 92.44(5) . . ?
C10 Ca1 C17 30.09(6) . . ?
C11 Ca1 C17 53.52(6) . . ?
C36 Ca1 C17 151.39(6) . . ?
N1 Ca1 C12 105.85(6) . . ?
O2 Ca1 C12 155.73(5) . . ?
O1 Ca1 C12 80.29(6) . . ?
C10 Ca1 C12 53.76(6) . . ?
C11 Ca1 C12 28.16(5) . . ?
C36 Ca1 C12 98.98(6) . . ?
C17 Ca1 C12 63.73(6) . . ?
N1 Ca1 C37 77.54(5) . . ?
O2 Ca1 C37 129.31(5) . . ?
O1 Ca1 C37 98.96(5) . . ?
C10 Ca1 C37 105.98(6) . . ?
C11 Ca1 C37 78.45(6) . . ?
C36 Ca1 C37 26.86(5) . . ?
C17 Ca1 C37 131.86(6) . . ?
C12 Ca1 C37 72.37(5) . . ?
N1 Ca1 C1 23.63(5) . . ?
O2 Ca1 C1 93.72(5) . . ?
O1 Ca1 C1 164.23(5) . . ?
C10 Ca1 C1 52.19(5) . . ?
C11 Ca1 C1 67.38(5) . . ?
C36 Ca1 C1 88.04(5) . . ?
C17 Ca1 C1 72.17(5) . . ?
C12 Ca1 C1 95.38(5) . . ?
C37 Ca1 C1 94.08(5) . . ?
N1 Ca1 Si1 30.05(4) . . ?
O2 Ca1 Si1 94.67(4) . . ?
O1 Ca1 Si1 142.48(4) . . ?
C10 Ca1 Si1 98.34(5) . . ?
C11 Ca1 Si1 93.05(5) . . ?
C36 Ca1 Si1 36.14(4) . . ?
C17 Ca1 Si1 124.57(4) . . ?
C12 Ca1 Si1 108.78(4) . . ?
C37 Ca1 Si1 53.32(4) . . ?
C1 Ca1 Si1 53.26(4) . . ?
N1 Ca1 C2 48.57(5) . . ?
O2 Ca1 C2 104.17(5) . . ?
O1 Ca1 C2 139.99(5) . . ?
C10 Ca1 C2 26.83(5) . . ?
C11 Ca1 C2 48.84(5) . . ?
C36 Ca1 C2 107.81(5) . . ?
C17 Ca1 C2 48.04(5) . . ?
C12 Ca1 C2 76.30(5) . . ?
C37 Ca1 C2 104.17(5) . . ?
C1 Ca1 C2 25.74(4) . . ?
Si1 Ca1 C2 76.53(4) . . ?
N1 Si1 C42 116.64(9) . . ?
N1 Si1 C48 119.26(8) . . ?
C42 Si1 C48 106.22(9) . . ?
N1 Si1 C36 105.35(8) . . ?
C42 Si1 C36 103.26(8) . . ?
C48 Si1 C36 104.20(8) . . ?
N1 Si1 Ca1 44.02(5) . . ?
C42 Si1 Ca1 132.23(6) . . ?
C48 Si1 Ca1 121.24(6) . . ?
C36 Si1 Ca1 62.05(6) . . ?
C61 O1 C58 108.91(15) . . ?
C61 O1 Ca1 124.15(12) . . ?
C58 O1 Ca1 126.82(12) . . ?
C1 N1 Si1 137.32(13) . . ?
C1 N1 Ca1 114.60(11) . . ?
Si1 N1 Ca1 105.93(7) . . ?
N1 C1 C6 125.09(16) . . ?
N1 C1 C2 118.44(16) . . ?
C6 C1 C2 116.44(16) . . ?
N1 C1 Ca1 41.78(8) . . ?
C6 C1 Ca1 157.55(13) . . ?
C2 C1 Ca1 79.26(10) . . ?
C57 O2 C54 108.54(16) . . ?
C57 O2 Ca1 124.66(13) . . ?
C54 O2 Ca1 121.46(12) . . ?
C3 C2 C1 120.47(16) . . ?
C3 C2 C10 116.97(16) . . ?
C1 C2 C10 122.55(16) . . ?
C3 C2 Ca1 160.80(13) . . ?
C1 C2 Ca1 74.99(10) . . ?
C10 C2 Ca1 48.90(9) . . ?
C4 C3 C2 122.75(17) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 116.37(17) . . ?
C3 C4 C7 123.63(17) . . ?
C5 C4 C7 120.01(17) . . ?
C6 C5 C4 123.40(17) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C5 C6 C1 120.25(16) . . ?
C5 C6 C23 118.61(16) . . ?
C1 C6 C23 121.02(16) . . ?
C9 C7 C4 111.07(17) . . ?
C9 C7 C8 110.61(18) . . ?
C4 C7 C8 113.78(17) . . ?
C9 C7 H7 107.0 . . ?
C4 C7 H7 107.0 . . ?
C8 C7 H7 107.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C17 124.98(16) . . ?
C11 C10 C2 117.90(16) . . ?
C17 C10 C2 116.32(16) . . ?
C11 C10 Ca1 85.60(11) . . ?
C17 C10 Ca1 89.93(11) . . ?
C2 C10 Ca1 104.27(11) . . ?
C16 C11 C12 114.47(18) . . ?
C16 C11 C10 120.66(17) . . ?
C12 C11 C10 124.56(17) . . ?
C16 C11 Ca1 120.42(13) . . ?
C12 C11 Ca1 84.65(11) . . ?
C10 C11 Ca1 63.51(10) . . ?
C13 C12 C11 122.02(18) . . ?
C13 C12 Ca1 129.05(13) . . ?
C11 C12 Ca1 67.19(10) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
Ca1 C12 H12 75.5 . . ?
C14 C13 C12 121.61(19) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 117.78(19) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C16 C15 C14 121.37(19) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 122.73(19) . . ?
C15 C16 H16 118.6 . . ?
C11 C16 H16 118.6 . . ?
C22 C17 C18 114.61(17) . . ?
C22 C17 C10 120.21(16) . . ?
C18 C17 C10 125.18(18) . . ?
C22 C17 Ca1 94.85(12) . . ?
C18 C17 Ca1 117.04(12) . . ?
C10 C17 Ca1 59.98(10) . . ?
C19 C18 C17 122.17(19) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 121.75(18) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 117.77(19) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C20 C21 C22 120.9(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C17 122.78(18) . . ?
C21 C22 H22 118.6 . . ?
C17 C22 H22 118.6 . . ?
C30 C23 C24 110.95(15) . . ?
C30 C23 C6 111.99(15) . . ?
C24 C23 C6 111.97(15) . . ?
C30 C23 H23 107.2 . . ?
C24 C23 H23 107.2 . . ?
C6 C23 H23 107.2 . . ?
C29 C24 C25 118.19(17) . . ?
C29 C24 C23 119.58(17) . . ?
C25 C24 C23 122.13(17) . . ?
C26 C25 C24 120.43(18) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 120.81(19) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.53(19) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 119.62(19) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 121.40(18) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?
C31 C30 C35 118.36(17) . . ?
C31 C30 C23 122.64(17) . . ?
C35 C30 C23 118.94(17) . . ?
C30 C31 C32 120.82(19) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.56(19) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.28(19) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C30 120.75(19) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C37 C36 C41 116.39(18) . . ?
C37 C36 Si1 116.41(14) . . ?
C41 C36 Si1 126.61(15) . . ?
C37 C36 Ca1 85.47(11) . . ?
C41 C36 Ca1 109.62(13) . . ?
Si1 C36 Ca1 81.82(7) . . ?
C38 C37 C36 122.13(19) . . ?
C38 C37 Ca1 118.64(13) . . ?
C36 C37 Ca1 67.67(11) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
Ca1 C37 H37 84.1 . . ?
C39 C38 C37 119.76(19) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 119.84(19) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.18(19) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 121.69(19) . . ?
C40 C41 H41 119.2 . . ?
C36 C41 H41 119.2 . . ?
C43 C42 C47 117.16(18) . . ?
C43 C42 Si1 122.97(15) . . ?
C47 C42 Si1 119.87(16) . . ?
C44 C43 C42 121.5(2) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C43 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 119.9(2) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 120.2(2) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C42 121.5(2) . . ?
C46 C47 H47 119.3 . . ?
C42 C47 H47 119.3 . . ?
C49 C48 C53 116.67(18) . . ?
C49 C48 Si1 120.27(14) . . ?
C53 C48 Si1 123.04(15) . . ?
C50 C49 C48 122.34(19) . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C52 C50 C49 119.5(2) . . ?
C52 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C52 C51 C53 120.25(19) . . ?
C52 C51 H51 119.9 . . ?
C53 C51 H51 119.9 . . ?
C51 C52 C50 119.62(19) . . ?
C51 C52 H52 120.2 . . ?
C50 C52 H52 120.2 . . ?
C51 C53 C48 121.58(19) . . ?
C51 C53 H53 119.2 . . ?
C48 C53 H53 119.2 . . ?
O2 C54 C55 105.42(17) . . ?
O2 C54 H54A 110.7 . . ?
C55 C54 H54A 110.7 . . ?
O2 C54 H54B 110.7 . . ?
C55 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C56 C55 C54 102.07(19) . . ?
C56 C55 H55A 111.4 . . ?
C54 C55 H55A 111.4 . . ?
C56 C55 H55B 111.4 . . ?
C54 C55 H55B 111.4 . . ?
H55A C55 H55B 109.2 . . ?
C57 C56 C55 102.27(19) . . ?
C57 C56 H56A 111.3 . . ?
C55 C56 H56A 111.3 . . ?
C57 C56 H56B 111.3 . . ?
C55 C56 H56B 111.3 . . ?
H56A C56 H56B 109.2 . . ?
O2 C57 C56 105.77(18) . . ?
O2 C57 H57A 110.6 . . ?
C56 C57 H57A 110.6 . . ?
O2 C57 H57B 110.6 . . ?
C56 C57 H57B 110.6 . . ?
H57A C57 H57B 108.7 . . ?
O1 C58 C59 105.44(17) . . ?
O1 C58 H58A 110.7 . . ?
C59 C58 H58A 110.7 . . ?
O1 C58 H58B 110.7 . . ?
C59 C58 H58B 110.7 . . ?
H58A C58 H58B 108.8 . . ?
C58 C59 C60 102.39(18) . . ?
C58 C59 H59A 111.3 . . ?
C60 C59 H59A 111.3 . . ?
C58 C59 H59B 111.3 . . ?
C60 C59 H59B 111.3 . . ?
H59A C59 H59B 109.2 . . ?
C59 C60 C61 102.77(17) . . ?
C59 C60 H60A 111.2 . . ?
C61 C60 H60A 111.2 . . ?
C59 C60 H60B 111.2 . . ?
C61 C60 H60B 111.2 . . ?
H60A C60 H60B 109.1 . . ?
O1 C61 C60 106.02(17) . . ?
O1 C61 H61A 110.5 . . ?
C60 C61 H61A 110.5 . . ?
O1 C61 H61B 110.5 . . ?
C60 C61 H61B 110.5 . . ?
H61A C61 H61B 108.7 . . ?
C63 C62 C64 119.4(3) . 3_666 ?
C63 C62 H62 120.3 . . ?
C64 C62 H62 120.3 3_666 . ?
C64 C63 C62 120.2(3) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C62 120.4(3) . 3_666 ?
C63 C64 H64 119.8 . . ?
C62 C64 H64 119.8 3_666 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ca1 Si1 N1 -84.36(9) . . . . ?
O1 Ca1 Si1 N1 -172.02(10) . . . . ?
C10 Ca1 Si1 N1 34.86(9) . . . . ?
C11 Ca1 Si1 N1 65.45(9) . . . . ?
C36 Ca1 Si1 N1 168.58(10) . . . . ?
C17 Ca1 Si1 N1 18.79(9) . . . . ?
C12 Ca1 Si1 N1 89.32(9) . . . . ?
C37 Ca1 Si1 N1 138.61(9) . . . . ?
C1 Ca1 Si1 N1 6.81(9) . . . . ?
C2 Ca1 Si1 N1 19.12(8) . . . . ?
N1 Ca1 Si1 C42 -86.11(11) . . . . ?
O2 Ca1 Si1 C42 -170.47(9) . . . . ?
O1 Ca1 Si1 C42 101.87(11) . . . . ?
C10 Ca1 Si1 C42 -51.26(10) . . . . ?
C11 Ca1 Si1 C42 -20.66(10) . . . . ?
C36 Ca1 Si1 C42 82.47(11) . . . . ?
C17 Ca1 Si1 C42 -67.32(10) . . . . ?
C12 Ca1 Si1 C42 3.21(10) . . . . ?
C37 Ca1 Si1 C42 52.50(10) . . . . ?
C1 Ca1 Si1 C42 -79.31(9) . . . . ?
C2 Ca1 Si1 C42 -66.99(9) . . . . ?
N1 Ca1 Si1 C48 101.24(10) . . . . ?
O2 Ca1 Si1 C48 16.89(8) . . . . ?
O1 Ca1 Si1 C48 -70.78(10) . . . . ?
C10 Ca1 Si1 C48 136.10(8) . . . . ?
C11 Ca1 Si1 C48 166.69(8) . . . . ?
C36 Ca1 Si1 C48 -90.17(10) . . . . ?
C17 Ca1 Si1 C48 120.04(9) . . . . ?
C12 Ca1 Si1 C48 -169.43(8) . . . . ?
C37 Ca1 Si1 C48 -120.14(8) . . . . ?
C1 Ca1 Si1 C48 108.05(8) . . . . ?
C2 Ca1 Si1 C48 120.36(8) . . . . ?
N1 Ca1 Si1 C36 -168.58(10) . . . . ?
O2 Ca1 Si1 C36 107.06(8) . . . . ?
O1 Ca1 Si1 C36 19.40(9) . . . . ?
C10 Ca1 Si1 C36 -133.73(8) . . . . ?
C11 Ca1 Si1 C36 -103.13(8) . . . . ?
C17 Ca1 Si1 C36 -149.79(8) . . . . ?
C12 Ca1 Si1 C36 -79.26(8) . . . . ?
C37 Ca1 Si1 C36 -29.97(8) . . . . ?
C1 Ca1 Si1 C36 -161.78(8) . . . . ?
C2 Ca1 Si1 C36 -149.47(7) . . . . ?
N1 Ca1 O1 C61 -29.7(5) . . . . ?
O2 Ca1 O1 C61 -93.29(16) . . . . ?
C10 Ca1 O1 C61 148.14(16) . . . . ?
C11 Ca1 O1 C61 116.27(16) . . . . ?
C36 Ca1 O1 C61 9.56(17) . . . . ?
C17 Ca1 O1 C61 168.81(16) . . . . ?
C12 Ca1 O1 C61 105.99(16) . . . . ?
C37 Ca1 O1 C61 35.74(17) . . . . ?
C1 Ca1 O1 C61 -178.83(18) . . . . ?
Si1 Ca1 O1 C61 -2.29(19) . . . . ?
C2 Ca1 O1 C61 160.72(15) . . . . ?
N1 Ca1 O1 C58 154.7(3) . . . . ?
O2 Ca1 O1 C58 91.17(17) . . . . ?
C10 Ca1 O1 C58 -27.39(18) . . . . ?
C11 Ca1 O1 C58 -59.27(17) . . . . ?
C36 Ca1 O1 C58 -165.97(16) . . . . ?
C17 Ca1 O1 C58 -6.72(17) . . . . ?
C12 Ca1 O1 C58 -69.55(17) . . . . ?
C37 Ca1 O1 C58 -139.79(16) . . . . ?
C1 Ca1 O1 C58 5.6(3) . . . . ?
Si1 Ca1 O1 C58 -177.83(14) . . . . ?
C2 Ca1 O1 C58 -14.8(2) . . . . ?
C42 Si1 N1 C1 -37.2(2) . . . . ?
C48 Si1 N1 C1 92.5(2) . . . . ?
C36 Si1 N1 C1 -151.02(18) . . . . ?
Ca1 Si1 N1 C1 -161.5(2) . . . . ?
C42 Si1 N1 Ca1 124.26(8) . . . . ?
C48 Si1 N1 Ca1 -106.00(9) . . . . ?
C36 Si1 N1 Ca1 10.45(9) . . . . ?
O2 Ca1 N1 C1 -96.49(12) . . . . ?
O1 Ca1 N1 C1 -159.6(3) . . . . ?
C10 Ca1 N1 C1 22.39(12) . . . . ?
C11 Ca1 N1 C1 53.28(12) . . . . ?
C36 Ca1 N1 C1 158.94(14) . . . . ?
C17 Ca1 N1 C1 1.76(13) . . . . ?
C12 Ca1 N1 C1 66.06(13) . . . . ?
C37 Ca1 N1 C1 133.40(13) . . . . ?
Si1 Ca1 N1 C1 166.29(17) . . . . ?
C2 Ca1 N1 C1 11.43(10) . . . . ?
O2 Ca1 N1 Si1 97.22(8) . . . . ?
O1 Ca1 N1 Si1 34.1(4) . . . . ?
C10 Ca1 N1 Si1 -143.90(9) . . . . ?
C11 Ca1 N1 Si1 -113.01(8) . . . . ?
C36 Ca1 N1 Si1 -7.35(7) . . . . ?
C17 Ca1 N1 Si1 -164.53(8) . . . . ?
C12 Ca1 N1 Si1 -100.23(8) . . . . ?
C37 Ca1 N1 Si1 -32.89(7) . . . . ?
C1 Ca1 N1 Si1 -166.29(17) . . . . ?
C2 Ca1 N1 Si1 -154.86(11) . . . . ?
Si1 N1 C1 C6 -44.3(3) . . . . ?
Ca1 N1 C1 C6 155.36(14) . . . . ?
Si1 N1 C1 C2 137.88(17) . . . . ?
Ca1 N1 C1 C2 -22.5(2) . . . . ?
Si1 N1 C1 Ca1 160.4(2) . . . . ?
O2 Ca1 C1 N1 84.54(13) . . . . ?
O1 Ca1 C1 N1 168.85(18) . . . . ?
C10 Ca1 C1 N1 -152.44(14) . . . . ?
C11 Ca1 C1 N1 -121.03(13) . . . . ?
C36 Ca1 C1 N1 -19.15(12) . . . . ?
C17 Ca1 C1 N1 -178.17(13) . . . . ?
C12 Ca1 C1 N1 -117.98(13) . . . . ?
C37 Ca1 C1 N1 -45.34(13) . . . . ?
Si1 Ca1 C1 N1 -8.52(11) . . . . ?
C2 Ca1 C1 N1 -160.00(18) . . . . ?
N1 Ca1 C1 C6 -63.3(3) . . . . ?
O2 Ca1 C1 C6 21.2(3) . . . . ?
O1 Ca1 C1 C6 105.6(3) . . . . ?
C10 Ca1 C1 C6 144.3(3) . . . . ?
C11 Ca1 C1 C6 175.7(3) . . . . ?
C36 Ca1 C1 C6 -82.4(3) . . . . ?
C17 Ca1 C1 C6 118.5(3) . . . . ?
C12 Ca1 C1 C6 178.7(3) . . . . ?
C37 Ca1 C1 C6 -108.6(3) . . . . ?
Si1 Ca1 C1 C6 -71.8(3) . . . . ?
C2 Ca1 C1 C6 136.7(4) . . . . ?
N1 Ca1 C1 C2 160.00(18) . . . . ?
O2 Ca1 C1 C2 -115.47(11) . . . . ?
O1 Ca1 C1 C2 -31.2(2) . . . . ?
C10 Ca1 C1 C2 7.56(10) . . . . ?
C11 Ca1 C1 C2 38.97(10) . . . . ?
C36 Ca1 C1 C2 140.85(11) . . . . ?
C17 Ca1 C1 C2 -18.17(10) . . . . ?
C12 Ca1 C1 C2 42.01(11) . . . . ?
C37 Ca1 C1 C2 114.66(11) . . . . ?
Si1 Ca1 C1 C2 151.48(11) . . . . ?
N1 Ca1 O2 C57 176.27(16) . . . . ?
O1 Ca1 O2 C57 -11.50(16) . . . . ?
C10 Ca1 O2 C57 104.14(16) . . . . ?
C11 Ca1 O2 C57 102.37(18) . . . . ?
C36 Ca1 O2 C57 -118.35(16) . . . . ?
C17 Ca1 O2 C57 80.25(16) . . . . ?
C12 Ca1 O2 C57 40.9(2) . . . . ?
C37 Ca1 O2 C57 -108.89(16) . . . . ?
C1 Ca1 O2 C57 152.75(16) . . . . ?
Si1 Ca1 O2 C57 -153.84(16) . . . . ?
C2 Ca1 O2 C57 128.90(16) . . . . ?
N1 Ca1 O2 C54 25.09(14) . . . . ?
O1 Ca1 O2 C54 -162.68(14) . . . . ?
C10 Ca1 O2 C54 -47.04(15) . . . . ?
C11 Ca1 O2 C54 -48.82(18) . . . . ?
C36 Ca1 O2 C54 90.46(14) . . . . ?
C17 Ca1 O2 C54 -70.93(14) . . . . ?
C12 Ca1 O2 C54 -110.33(17) . . . . ?
C37 Ca1 O2 C54 99.93(14) . . . . ?
C1 Ca1 O2 C54 1.57(14) . . . . ?
Si1 Ca1 O2 C54 54.98(14) . . . . ?
C2 Ca1 O2 C54 -22.29(14) . . . . ?
N1 C1 C2 C3 -177.37(17) . . . . ?
C6 C1 C2 C3 4.6(3) . . . . ?
Ca1 C1 C2 C3 167.61(17) . . . . ?
N1 C1 C2 C10 3.1(3) . . . . ?
C6 C1 C2 C10 -174.88(16) . . . . ?
Ca1 C1 C2 C10 -11.88(16) . . . . ?
N1 C1 C2 Ca1 15.02(13) . . . . ?
C6 C1 C2 Ca1 -163.00(15) . . . . ?
N1 Ca1 C2 C3 -156.3(4) . . . . ?
O2 Ca1 C2 C3 -77.5(4) . . . . ?
O1 Ca1 C2 C3 21.6(4) . . . . ?
C10 Ca1 C2 C3 47.5(4) . . . . ?
C11 Ca1 C2 C3 84.7(4) . . . . ?
C36 Ca1 C2 C3 172.7(4) . . . . ?
C17 Ca1 C2 C3 10.7(4) . . . . ?
C12 Ca1 C2 C3 77.5(4) . . . . ?
C37 Ca1 C2 C3 145.0(4) . . . . ?
C1 Ca1 C2 C3 -145.8(5) . . . . ?
Si1 Ca1 C2 C3 -169.0(4) . . . . ?
N1 Ca1 C2 C1 -10.54(10) . . . . ?
O2 Ca1 C2 C1 68.31(11) . . . . ?
O1 Ca1 C2 C1 167.37(10) . . . . ?
C10 Ca1 C2 C1 -166.69(18) . . . . ?
C11 Ca1 C2 C1 -129.55(12) . . . . ?
C36 Ca1 C2 C1 -41.51(11) . . . . ?
C17 Ca1 C2 C1 156.47(13) . . . . ?
C12 Ca1 C2 C1 -136.70(11) . . . . ?
C37 Ca1 C2 C1 -69.22(11) . . . . ?
Si1 Ca1 C2 C1 -23.17(9) . . . . ?
N1 Ca1 C2 C10 156.15(14) . . . . ?
O2 Ca1 C2 C10 -125.00(12) . . . . ?
O1 Ca1 C2 C10 -25.94(15) . . . . ?
C11 Ca1 C2 C10 37.14(12) . . . . ?
C36 Ca1 C2 C10 125.18(12) . . . . ?
C17 Ca1 C2 C10 -36.84(12) . . . . ?
C12 Ca1 C2 C10 29.99(12) . . . . ?
C37 Ca1 C2 C10 97.47(12) . . . . ?
C1 Ca1 C2 C10 166.69(18) . . . . ?
Si1 Ca1 C2 C10 143.52(12) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C10 C2 C3 C4 179.84(18) . . . . ?
Ca1 C2 C3 C4 141.3(3) . . . . ?
C2 C3 C4 C5 -3.8(3) . . . . ?
C2 C3 C4 C7 176.39(18) . . . . ?
C3 C4 C5 C6 2.4(3) . . . . ?
C7 C4 C5 C6 -177.86(18) . . . . ?
C4 C5 C6 C1 2.7(3) . . . . ?
C4 C5 C6 C23 -173.40(17) . . . . ?
N1 C1 C6 C5 176.10(17) . . . . ?
C2 C1 C6 C5 -6.0(3) . . . . ?
Ca1 C1 C6 C5 -137.2(3) . . . . ?
N1 C1 C6 C23 -7.9(3) . . . . ?
C2 C1 C6 C23 169.95(16) . . . . ?
Ca1 C1 C6 C23 38.7(4) . . . . ?
C3 C4 C7 C9 95.9(2) . . . . ?
C5 C4 C7 C9 -83.8(2) . . . . ?
C3 C4 C7 C8 -29.7(3) . . . . ?
C5 C4 C7 C8 150.56(19) . . . . ?
C3 C2 C10 C11 103.2(2) . . . . ?
C1 C2 C10 C11 -77.3(2) . . . . ?
Ca1 C2 C10 C11 -92.59(17) . . . . ?
C3 C2 C10 C17 -67.1(2) . . . . ?
C1 C2 C10 C17 112.4(2) . . . . ?
Ca1 C2 C10 C17 97.15(17) . . . . ?
C3 C2 C10 Ca1 -164.21(14) . . . . ?
C1 C2 C10 Ca1 15.3(2) . . . . ?
N1 Ca1 C10 C11 99.28(11) . . . . ?
O2 Ca1 C10 C11 -178.21(10) . . . . ?
O1 Ca1 C10 C11 -80.39(11) . . . . ?
C36 Ca1 C10 C11 51.99(12) . . . . ?
C17 Ca1 C10 C11 -125.10(16) . . . . ?
C12 Ca1 C10 C11 -25.29(10) . . . . ?
C37 Ca1 C10 C11 27.80(11) . . . . ?
C1 Ca1 C10 C11 110.42(12) . . . . ?
Si1 Ca1 C10 C11 81.93(10) . . . . ?
C2 Ca1 C10 C11 117.69(17) . . . . ?
N1 Ca1 C10 C17 -135.62(12) . . . . ?
O2 Ca1 C10 C17 -53.11(12) . . . . ?
O1 Ca1 C10 C17 44.72(12) . . . . ?
C11 Ca1 C10 C17 125.10(16) . . . . ?
C36 Ca1 C10 C17 177.10(10) . . . . ?
C12 Ca1 C10 C17 99.82(12) . . . . ?
C37 Ca1 C10 C17 152.91(10) . . . . ?
C1 Ca1 C10 C17 -124.48(13) . . . . ?
Si1 Ca1 C10 C17 -152.97(10) . . . . ?
C2 Ca1 C10 C17 -117.21(17) . . . . ?
N1 Ca1 C10 C2 -18.41(11) . . . . ?
O2 Ca1 C10 C2 64.10(13) . . . . ?
O1 Ca1 C10 C2 161.92(11) . . . . ?
C11 Ca1 C10 C2 -117.69(17) . . . . ?
C36 Ca1 C10 C2 -65.70(13) . . . . ?
C17 Ca1 C10 C2 117.21(17) . . . . ?
C12 Ca1 C10 C2 -142.98(14) . . . . ?
C37 Ca1 C10 C2 -89.88(12) . . . . ?
C1 Ca1 C10 C2 -7.27(10) . . . . ?
Si1 Ca1 C10 C2 -35.76(12) . . . . ?
C17 C10 C11 C16 161.93(18) . . . . ?
C2 C10 C11 C16 -7.4(3) . . . . ?
Ca1 C10 C11 C16 -111.24(17) . . . . ?
C17 C10 C11 C12 -24.9(3) . . . . ?
C2 C10 C11 C12 165.81(17) . . . . ?
Ca1 C10 C11 C12 61.98(18) . . . . ?
C17 C10 C11 Ca1 -86.83(18) . . . . ?
C2 C10 C11 Ca1 103.83(16) . . . . ?
N1 Ca1 C11 C16 37.90(15) . . . . ?
O2 Ca1 C11 C16 114.65(16) . . . . ?
O1 Ca1 C11 C16 -137.20(15) . . . . ?
C10 Ca1 C11 C16 111.60(19) . . . . ?
C36 Ca1 C11 C16 -25.28(16) . . . . ?
C17 Ca1 C11 C16 142.27(17) . . . . ?
C12 Ca1 C11 C16 -115.3(2) . . . . ?
C37 Ca1 C11 C16 -41.16(15) . . . . ?
C1 Ca1 C11 C16 58.26(15) . . . . ?
Si1 Ca1 C11 C16 10.41(15) . . . . ?
C2 Ca1 C11 C16 79.54(15) . . . . ?
N1 Ca1 C11 C12 153.20(12) . . . . ?
O2 Ca1 C11 C12 -130.05(12) . . . . ?
O1 Ca1 C11 C12 -21.89(12) . . . . ?
C10 Ca1 C11 C12 -133.10(17) . . . . ?
C36 Ca1 C11 C12 90.02(11) . . . . ?
C17 Ca1 C11 C12 -102.43(12) . . . . ?
C37 Ca1 C11 C12 74.14(11) . . . . ?
C1 Ca1 C11 C12 173.57(12) . . . . ?
Si1 Ca1 C11 C12 125.72(11) . . . . ?
C2 Ca1 C11 C12 -165.16(14) . . . . ?
N1 Ca1 C11 C10 -73.70(11) . . . . ?
O2 Ca1 C11 C10 3.05(16) . . . . ?
O1 Ca1 C11 C10 111.20(11) . . . . ?
C36 Ca1 C11 C10 -136.88(11) . . . . ?
C17 Ca1 C11 C10 30.67(10) . . . . ?
C12 Ca1 C11 C10 133.10(17) . . . . ?
C37 Ca1 C11 C10 -152.76(11) . . . . ?
C1 Ca1 C11 C10 -53.33(10) . . . . ?
Si1 Ca1 C11 C10 -101.19(10) . . . . ?
C2 Ca1 C11 C10 -32.06(10) . . . . ?
C16 C11 C12 C13 -1.8(3) . . . . ?
C10 C11 C12 C13 -175.41(18) . . . . ?
Ca1 C11 C12 C13 -122.89(18) . . . . ?
C16 C11 C12 Ca1 121.07(16) . . . . ?
C10 C11 C12 Ca1 -52.52(16) . . . . ?
N1 Ca1 C12 C13 86.00(18) . . . . ?
O2 Ca1 C12 C13 -140.85(17) . . . . ?
O1 Ca1 C12 C13 -87.72(18) . . . . ?
C10 Ca1 C12 C13 141.2(2) . . . . ?
C11 Ca1 C12 C13 113.5(2) . . . . ?
C36 Ca1 C12 C13 18.72(18) . . . . ?
C17 Ca1 C12 C13 174.66(19) . . . . ?
C37 Ca1 C12 C13 15.00(17) . . . . ?
C1 Ca1 C12 C13 107.58(18) . . . . ?
Si1 Ca1 C12 C13 54.63(18) . . . . ?
C2 Ca1 C12 C13 124.99(18) . . . . ?
N1 Ca1 C12 C11 -27.55(12) . . . . ?
O2 Ca1 C12 C11 105.61(16) . . . . ?
O1 Ca1 C12 C11 158.74(12) . . . . ?
C10 Ca1 C12 C11 27.69(11) . . . . ?
C36 Ca1 C12 C11 -94.83(12) . . . . ?
C17 Ca1 C12 C11 61.12(11) . . . . ?
C37 Ca1 C12 C11 -98.55(12) . . . . ?
C1 Ca1 C12 C11 -5.96(11) . . . . ?
Si1 Ca1 C12 C11 -58.91(11) . . . . ?
C2 Ca1 C12 C11 11.45(11) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
Ca1 C12 C13 C14 -83.9(2) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C12 C11 C16 C15 1.1(3) . . . . ?
C10 C11 C16 C15 174.94(19) . . . . ?
Ca1 C11 C16 C15 99.6(2) . . . . ?
C11 C10 C17 C22 161.68(19) . . . . ?
C2 C10 C17 C22 -28.8(3) . . . . ?
Ca1 C10 C17 C22 77.09(17) . . . . ?
C11 C10 C17 C18 -19.0(3) . . . . ?
C2 C10 C17 C18 150.47(18) . . . . ?
Ca1 C10 C17 C18 -103.60(18) . . . . ?
C11 C10 C17 Ca1 84.58(18) . . . . ?
C2 C10 C17 Ca1 -105.93(16) . . . . ?
N1 Ca1 C17 C22 -79.85(12) . . . . ?
O2 Ca1 C17 C22 12.22(12) . . . . ?
O1 Ca1 C17 C22 97.38(12) . . . . ?
C10 Ca1 C17 C22 -122.28(17) . . . . ?
C11 Ca1 C17 C22 -153.77(14) . . . . ?
C36 Ca1 C17 C22 -127.47(13) . . . . ?
C12 Ca1 C17 C22 175.30(13) . . . . ?
C37 Ca1 C17 C22 -158.29(11) . . . . ?
C1 Ca1 C17 C22 -79.12(12) . . . . ?
Si1 Ca1 C17 C22 -89.18(12) . . . . ?
C2 Ca1 C17 C22 -89.61(12) . . . . ?
N1 Ca1 C17 C18 159.31(15) . . . . ?
O2 Ca1 C17 C18 -108.62(15) . . . . ?
O1 Ca1 C17 C18 -23.45(15) . . . . ?
C10 Ca1 C17 C18 116.9(2) . . . . ?
C11 Ca1 C17 C18 85.39(15) . . . . ?
C36 Ca1 C17 C18 111.70(16) . . . . ?
C12 Ca1 C17 C18 54.47(14) . . . . ?
C37 Ca1 C17 C18 80.88(16) . . . . ?
C1 Ca1 C17 C18 160.05(16) . . . . ?
Si1 Ca1 C17 C18 149.98(13) . . . . ?
C2 Ca1 C17 C18 149.55(18) . . . . ?
N1 Ca1 C17 C10 42.43(12) . . . . ?
O2 Ca1 C17 C10 134.50(11) . . . . ?
O1 Ca1 C17 C10 -140.33(11) . . . . ?
C11 Ca1 C17 C10 -31.49(11) . . . . ?
C36 Ca1 C17 C10 -5.18(18) . . . . ?
C12 Ca1 C17 C10 -62.41(11) . . . . ?
C37 Ca1 C17 C10 -36.00(13) . . . . ?
C1 Ca1 C17 C10 43.17(11) . . . . ?
Si1 Ca1 C17 C10 33.10(12) . . . . ?
C2 Ca1 C17 C10 32.67(10) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
C10 C17 C18 C19 179.95(19) . . . . ?
Ca1 C17 C18 C19 109.06(19) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C21 C22 C17 -1.0(3) . . . . ?
C18 C17 C22 C21 1.6(3) . . . . ?
C10 C17 C22 C21 -179.06(19) . . . . ?
Ca1 C17 C22 C21 -121.17(19) . . . . ?
C5 C6 C23 C30 -33.0(2) . . . . ?
C1 C6 C23 C30 150.93(17) . . . . ?
C5 C6 C23 C24 92.3(2) . . . . ?
C1 C6 C23 C24 -83.7(2) . . . . ?
C30 C23 C24 C29 -81.0(2) . . . . ?
C6 C23 C24 C29 153.06(16) . . . . ?
C30 C23 C24 C25 95.4(2) . . . . ?
C6 C23 C24 C25 -30.6(2) . . . . ?
C29 C24 C25 C26 -0.6(3) . . . . ?
C23 C24 C25 C26 -177.01(17) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C27 C28 C29 C24 -0.8(3) . . . . ?
C25 C24 C29 C28 1.3(3) . . . . ?
C23 C24 C29 C28 177.81(17) . . . . ?
C24 C23 C30 C31 -24.7(2) . . . . ?
C6 C23 C30 C31 101.3(2) . . . . ?
C24 C23 C30 C35 157.94(17) . . . . ?
C6 C23 C30 C35 -76.1(2) . . . . ?
C35 C30 C31 C32 0.8(3) . . . . ?
C23 C30 C31 C32 -176.65(18) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C34 C35 C30 0.0(3) . . . . ?
C31 C30 C35 C34 -0.6(3) . . . . ?
C23 C30 C35 C34 176.94(18) . . . . ?
N1 Si1 C36 C37 72.57(16) . . . . ?
C42 Si1 C36 C37 -50.28(16) . . . . ?
C48 Si1 C36 C37 -161.12(14) . . . . ?
Ca1 Si1 C36 C37 80.77(14) . . . . ?
N1 Si1 C36 C41 -116.61(17) . . . . ?
C42 Si1 C36 C41 120.54(18) . . . . ?
C48 Si1 C36 C41 9.71(19) . . . . ?
Ca1 Si1 C36 C41 -108.41(18) . . . . ?
N1 Si1 C36 Ca1 -8.20(7) . . . . ?
C42 Si1 C36 Ca1 -131.05(7) . . . . ?
C48 Si1 C36 Ca1 118.12(7) . . . . ?
N1 Ca1 C36 C37 -111.29(12) . . . . ?
O2 Ca1 C36 C37 163.64(11) . . . . ?
O1 Ca1 C36 C37 74.72(12) . . . . ?
C10 Ca1 C36 C37 -60.67(13) . . . . ?
C11 Ca1 C36 C37 -36.41(12) . . . . ?
C17 Ca1 C36 C37 -57.63(17) . . . . ?
C12 Ca1 C36 C37 -7.87(12) . . . . ?
C1 Ca1 C36 C37 -103.01(11) . . . . ?
Si1 Ca1 C36 C37 -117.53(14) . . . . ?
C2 Ca1 C36 C37 -86.27(12) . . . . ?
N1 Ca1 C36 C41 132.27(15) . . . . ?
O2 Ca1 C36 C41 47.21(14) . . . . ?
O1 Ca1 C36 C41 -41.71(14) . . . . ?
C10 Ca1 C36 C41 -177.10(13) . . . . ?
C11 Ca1 C36 C41 -152.84(13) . . . . ?
C17 Ca1 C36 C41 -174.06(12) . . . . ?
C12 Ca1 C36 C41 -124.30(14) . . . . ?
C37 Ca1 C36 C41 -116.43(19) . . . . ?
C1 Ca1 C36 C41 140.56(14) . . . . ?
Si1 Ca1 C36 C41 126.04(16) . . . . ?
C2 Ca1 C36 C41 157.30(13) . . . . ?
N1 Ca1 C36 Si1 6.24(6) . . . . ?
O2 Ca1 C36 Si1 -78.83(7) . . . . ?
O1 Ca1 C36 Si1 -167.75(6) . . . . ?
C10 Ca1 C36 Si1 56.86(9) . . . . ?
C11 Ca1 C36 Si1 81.12(7) . . . . ?
C17 Ca1 C36 Si1 59.90(13) . . . . ?
C12 Ca1 C36 Si1 109.66(7) . . . . ?
C37 Ca1 C36 Si1 117.53(14) . . . . ?
C1 Ca1 C36 Si1 14.52(6) . . . . ?
C2 Ca1 C36 Si1 31.26(7) . . . . ?
C41 C36 C37 C38 -1.0(3) . . . . ?
Si1 C36 C37 C38 170.74(15) . . . . ?
Ca1 C36 C37 C38 -110.72(18) . . . . ?
C41 C36 C37 Ca1 109.68(17) . . . . ?
Si1 C36 C37 Ca1 -78.53(11) . . . . ?
N1 Ca1 C37 C38 176.04(16) . . . . ?
O2 Ca1 C37 C38 94.82(16) . . . . ?
O1 Ca1 C37 C38 4.12(16) . . . . ?
C10 Ca1 C37 C38 -115.22(16) . . . . ?
C11 Ca1 C37 C38 -101.08(16) . . . . ?
C36 Ca1 C37 C38 115.5(2) . . . . ?
C17 Ca1 C37 C38 -97.37(16) . . . . ?
C12 Ca1 C37 C38 -72.63(16) . . . . ?
C1 Ca1 C37 C38 -166.99(15) . . . . ?
Si1 Ca1 C37 C38 156.22(17) . . . . ?
C2 Ca1 C37 C38 -142.97(15) . . . . ?
N1 Ca1 C37 C36 60.51(11) . . . . ?
O2 Ca1 C37 C36 -20.71(14) . . . . ?
O1 Ca1 C37 C36 -111.40(11) . . . . ?
C10 Ca1 C37 C36 129.25(12) . . . . ?
C11 Ca1 C37 C36 143.40(12) . . . . ?
C17 Ca1 C37 C36 147.10(11) . . . . ?
C12 Ca1 C37 C36 171.84(12) . . . . ?
C1 Ca1 C37 C36 77.49(12) . . . . ?
Si1 Ca1 C37 C36 40.70(10) . . . . ?
C2 Ca1 C37 C36 101.51(12) . . . . ?
C36 C37 C38 C39 1.0(3) . . . . ?
Ca1 C37 C38 C39 -79.3(2) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 C41 -0.6(3) . . . . ?
C39 C40 C41 C36 0.5(3) . . . . ?
C37 C36 C41 C40 0.3(3) . . . . ?
Si1 C36 C41 C40 -170.52(16) . . . . ?
Ca1 C36 C41 C40 95.1(2) . . . . ?
N1 Si1 C42 C43 10.17(19) . . . . ?
C48 Si1 C42 C43 -125.50(16) . . . . ?
C36 Si1 C42 C43 125.16(16) . . . . ?
Ca1 Si1 C42 C43 61.04(19) . . . . ?
N1 Si1 C42 C47 -168.92(14) . . . . ?
C48 Si1 C42 C47 55.40(17) . . . . ?
C36 Si1 C42 C47 -53.93(17) . . . . ?
Ca1 Si1 C42 C47 -118.05(14) . . . . ?
C47 C42 C43 C44 -1.9(3) . . . . ?
Si1 C42 C43 C44 178.94(16) . . . . ?
C42 C43 C44 C45 0.3(3) . . . . ?
C43 C44 C45 C46 1.6(3) . . . . ?
C44 C45 C46 C47 -1.8(3) . . . . ?
C45 C46 C47 C42 0.1(3) . . . . ?
C43 C42 C47 C46 1.7(3) . . . . ?
Si1 C42 C47 C46 -179.13(15) . . . . ?
N1 Si1 C48 C49 58.30(18) . . . . ?
C42 Si1 C48 C49 -167.42(15) . . . . ?
C36 Si1 C48 C49 -58.75(17) . . . . ?
Ca1 Si1 C48 C49 6.92(18) . . . . ?
N1 Si1 C48 C53 -123.65(16) . . . . ?
C42 Si1 C48 C53 10.63(18) . . . . ?
C36 Si1 C48 C53 119.30(16) . . . . ?
Ca1 Si1 C48 C53 -175.03(13) . . . . ?
C53 C48 C49 C50 -0.5(3) . . . . ?
Si1 C48 C49 C50 177.62(16) . . . . ?
C48 C49 C50 C52 0.7(3) . . . . ?
C53 C51 C52 C50 -0.5(3) . . . . ?
C49 C50 C52 C51 -0.2(3) . . . . ?
C52 C51 C53 C48 0.7(3) . . . . ?
C49 C48 C53 C51 -0.1(3) . . . . ?
Si1 C48 C53 C51 -178.26(16) . . . . ?
C57 O2 C54 C55 -11.3(2) . . . . ?
Ca1 O2 C54 C55 143.94(14) . . . . ?
O2 C54 C55 C56 31.7(2) . . . . ?
C54 C55 C56 C57 -39.5(2) . . . . ?
C54 O2 C57 C56 -14.0(2) . . . . ?
Ca1 O2 C57 C56 -168.30(14) . . . . ?
C55 C56 C57 O2 33.5(2) . . . . ?
C61 O1 C58 C59 16.9(2) . . . . ?
Ca1 O1 C58 C59 -167.01(14) . . . . ?
O1 C58 C59 C60 -33.8(2) . . . . ?
C58 C59 C60 C61 37.5(2) . . . . ?
C58 O1 C61 C60 7.2(2) . . . . ?
Ca1 O1 C61 C60 -169.03(13) . . . . ?
C59 C60 C61 O1 -27.9(2) . . . . ?
C64 C62 C63 C64 0.2(4) 3_666 . . . ?
C62 C63 C64 C62 -0.2(4) . . . 3_666 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.93
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.096
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 1845275'
_audit_update_record             
;
2018-05-25 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H100 B2 N6 Si2 Yb2'
_chemical_formula_weight         1665.62

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'
B B 0.0013 0.0007 '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 -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.009(2)
_cell_length_b                   14.686(3)
_cell_length_c                   21.476(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.80(3)
_cell_angle_gamma                90.00
_cell_volume                     3768.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7407
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27642
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         26.02
_reflns_number_total             7407
_reflns_number_gt                6880
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0293P)²+7.5821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0046(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7407
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.004
_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 0.437402(11) 0.607038(9) 0.554429(6) 0.02040(7) Uani 1 1 d . . .
Si1 Si 0.70603(7) 0.64640(6) 0.53932(4) 0.01869(18) Uani 1 1 d . . .
N1 N 0.6063(2) 0.68862(18) 0.58089(13) 0.0201(5) Uani 1 1 d . . .
C1 C 0.5171(3) 0.5842(2) 0.45342(16) 0.0217(7) Uani 1 1 d . . .
B1 B 0.6012(3) 0.7722(2) 0.61304(17) 0.0192(7) Uani 1 1 d . . .
N2 N 0.4992(2) 0.82848(19) 0.61127(13) 0.0216(6) Uani 1 1 d . . .
C2 C 0.6356(3) 0.5818(2) 0.46849(15) 0.0211(6) Uani 1 1 d . . .
N3 N 0.6807(2) 0.82470(19) 0.65521(13) 0.0214(6) Uani 1 1 d . . .
C3 C 0.7069(3) 0.5486(2) 0.42554(16) 0.0253(7) Uani 1 1 d . . .
H3 H 0.7850 0.5449 0.4377 0.030 Uiso 1 1 calc R . .
C4 C 0.6656(3) 0.5211(2) 0.36571(17) 0.0286(8) Uani 1 1 d . . .
H4 H 0.7145 0.4982 0.3373 0.034 Uiso 1 1 calc R . .
C5 C 0.5508(3) 0.5277(2) 0.34828(16) 0.0277(7) Uani 1 1 d . . .
H5 H 0.5213 0.5132 0.3067 0.033 Uiso 1 1 calc R . .
C6 C 0.4793(3) 0.5557(2) 0.39183(16) 0.0247(7) Uani 1 1 d . . .
H6 H 0.4010 0.5556 0.3796 0.030 Uiso 1 1 calc R . .
C7 C 0.7880(3) 0.7355(2) 0.49957(15) 0.0225(7) Uani 1 1 d . . .
C8 C 0.7427(3) 0.8217(2) 0.48489(16) 0.0267(7) Uani 1 1 d . . .
H8 H 0.6751 0.8394 0.5009 0.032 Uiso 1 1 calc R . .
C9 C 0.7949(4) 0.8815(3) 0.44739(19) 0.0342(9) Uani 1 1 d . . .
H9 H 0.7623 0.9394 0.4377 0.041 Uiso 1 1 calc R . .
C10 C 0.8935(4) 0.8582(3) 0.42386(18) 0.0364(9) Uani 1 1 d . . .
H10 H 0.9285 0.8998 0.3981 0.044 Uiso 1 1 calc R . .
C11 C 0.9411(3) 0.7745(3) 0.43782(18) 0.0334(8) Uani 1 1 d . . .
H11 H 1.0094 0.7581 0.4220 0.040 Uiso 1 1 calc R . .
C12 C 0.8889(3) 0.7143(3) 0.47512(17) 0.0278(7) Uani 1 1 d . . .
H12 H 0.9226 0.6567 0.4845 0.033 Uiso 1 1 calc R . .
C13 C 0.8152(3) 0.5689(2) 0.58191(15) 0.0229(7) Uani 1 1 d . . .
C14 C 0.8027(3) 0.4744(2) 0.58168(17) 0.0276(7) Uani 1 1 d . . .
H14 H 0.7398 0.4478 0.5580 0.033 Uiso 1 1 calc R . .
C15 C 0.8808(4) 0.4181(3) 0.61555(19) 0.0357(9) Uani 1 1 d . . .
H15 H 0.8697 0.3540 0.6155 0.043 Uiso 1 1 calc R . .
C16 C 0.9742(3) 0.4554(3) 0.64920(19) 0.0350(9) Uani 1 1 d . . .
H16 H 1.0278 0.4171 0.6717 0.042 Uiso 1 1 calc R . .
C17 C 0.9887(3) 0.5478(3) 0.64984(18) 0.0327(8) Uani 1 1 d . . .
H17 H 1.0524 0.5736 0.6732 0.039 Uiso 1 1 calc R . .
C18 C 0.9105(3) 0.6047(2) 0.61633(18) 0.0280(8) Uani 1 1 d . . .
H18 H 0.9223 0.6687 0.6170 0.034 Uiso 1 1 calc R . .
C19 C 0.5194(3) 0.9050(2) 0.65014(17) 0.0252(7) Uani 1 1 d . . .
H19 H 0.4660 0.9505 0.6574 0.030 Uiso 1 1 calc R . .
C20 C 0.6259(3) 0.9034(2) 0.67515(16) 0.0247(7) Uani 1 1 d . . .
H20 H 0.6600 0.9486 0.7024 0.030 Uiso 1 1 calc R . .
C21 C 0.3926(3) 0.7911(2) 0.59128(16) 0.0216(7) Uani 1 1 d . . .
C22 C 0.3315(3) 0.7461(2) 0.63489(17) 0.0255(7) Uani 1 1 d . . .
C23 C 0.2358(3) 0.6977(3) 0.61207(18) 0.0310(8) Uani 1 1 d . . .
H23 H 0.1930 0.6675 0.6407 0.037 Uiso 1 1 calc R . .
C24 C 0.2020(3) 0.6929(3) 0.54841(19) 0.0333(8) Uani 1 1 d . . .
H24 H 0.1388 0.6572 0.5337 0.040 Uiso 1 1 calc R . .
C25 C 0.2603(3) 0.7401(2) 0.50619(17) 0.0286(8) Uani 1 1 d . . .
H25 H 0.2354 0.7376 0.4628 0.034 Uiso 1 1 calc R . .
C26 C 0.3553(3) 0.7913(2) 0.52655(16) 0.0238(7) Uani 1 1 d . . .
C27 C 0.4126(3) 0.8511(2) 0.48169(16) 0.0272(7) Uani 1 1 d . . .
H27 H 0.4943 0.8531 0.4964 0.033 Uiso 1 1 calc R . .
C28 C 0.4000(4) 0.8179(3) 0.41451(19) 0.0430(10) Uani 1 1 d . . .
H28A H 0.4194 0.7532 0.4134 0.065 Uiso 1 1 calc R . .
H28B H 0.4501 0.8527 0.3901 0.065 Uiso 1 1 calc R . .
H28C H 0.3224 0.8264 0.3965 0.065 Uiso 1 1 calc R . .
C29 C 0.3659(4) 0.9482(3) 0.4848(2) 0.0394(9) Uani 1 1 d . . .
H29A H 0.2854 0.9477 0.4716 0.059 Uiso 1 1 calc R . .
H29B H 0.4037 0.9880 0.4569 0.059 Uiso 1 1 calc R . .
H29C H 0.3789 0.9710 0.5278 0.059 Uiso 1 1 calc R . .
C30 C 0.3671(3) 0.7535(3) 0.70470(16) 0.0280(7) Uani 1 1 d . . .
H30 H 0.4490 0.7673 0.7102 0.034 Uiso 1 1 calc R . .
C31 C 0.3061(4) 0.8324(3) 0.7333(2) 0.0416(10) Uani 1 1 d . . .
H31A H 0.3199 0.8889 0.7110 0.062 Uiso 1 1 calc R . .
H31B H 0.3338 0.8389 0.7775 0.062 Uiso 1 1 calc R . .
H31C H 0.2255 0.8199 0.7295 0.062 Uiso 1 1 calc R . .
C32 C 0.3480(4) 0.6666(3) 0.74099(18) 0.0383(9) Uani 1 1 d . . .
H32A H 0.2682 0.6512 0.7361 0.058 Uiso 1 1 calc R . .
H32B H 0.3727 0.6760 0.7854 0.058 Uiso 1 1 calc R . .
H32C H 0.3909 0.6167 0.7248 0.058 Uiso 1 1 calc R . .
C33 C 0.7874(3) 0.8001(2) 0.68545(15) 0.0231(7) Uani 1 1 d . . .
C34 C 0.7947(3) 0.7286(2) 0.72908(16) 0.0255(7) Uani 1 1 d . . .
C35 C 0.8994(3) 0.7068(3) 0.75955(17) 0.0309(8) Uani 1 1 d . . .
H35 H 0.9053 0.6584 0.7890 0.037 Uiso 1 1 calc R . .
C36 C 0.9948(3) 0.7539(3) 0.74788(18) 0.0343(9) Uani 1 1 d . . .
H36 H 1.0654 0.7376 0.7689 0.041 Uiso 1 1 calc R . .
C37 C 0.9866(3) 0.8249(3) 0.70549(18) 0.0335(8) Uani 1 1 d . . .
H37 H 1.0521 0.8577 0.6980 0.040 Uiso 1 1 calc R . .
C38 C 0.8832(3) 0.8495(2) 0.67316(16) 0.0262(7) Uani 1 1 d . . .
C39 C 0.8789(3) 0.9285(3) 0.62802(18) 0.0291(8) Uani 1 1 d . . .
H39 H 0.8045 0.9271 0.6025 0.035 Uiso 1 1 calc R . .
C40 C 0.8880(4) 1.0192(3) 0.66365(19) 0.0353(9) Uani 1 1 d . . .
H40A H 0.8281 1.0231 0.6913 0.053 Uiso 1 1 calc R . .
H40B H 0.8810 1.0697 0.6337 0.053 Uiso 1 1 calc R . .
H40C H 0.9608 1.0226 0.6887 0.053 Uiso 1 1 calc R . .
C41 C 0.9695(4) 0.9210(3) 0.58315(18) 0.0343(8) Uani 1 1 d . . .
H41A H 1.0433 0.9279 0.6066 0.051 Uiso 1 1 calc R . .
H41B H 0.9587 0.9691 0.5515 0.051 Uiso 1 1 calc R . .
H41C H 0.9645 0.8614 0.5626 0.051 Uiso 1 1 calc R . .
C42 C 0.6911(3) 0.6794(3) 0.74669(16) 0.0290(8) Uani 1 1 d . . .
H42 H 0.6322 0.6849 0.7105 0.035 Uiso 1 1 calc R . .
C43 C 0.6478(4) 0.7285(3) 0.80255(19) 0.0395(9) Uani 1 1 d . . .
H43A H 0.7050 0.7261 0.8385 0.059 Uiso 1 1 calc R . .
H43B H 0.5795 0.6985 0.8134 0.059 Uiso 1 1 calc R . .
H43C H 0.6314 0.7921 0.7914 0.059 Uiso 1 1 calc R . .
C44 C 0.7095(4) 0.5787(3) 0.7598(2) 0.0401(10) Uani 1 1 d . . .
H44A H 0.7419 0.5502 0.7245 0.060 Uiso 1 1 calc R . .
H44B H 0.6378 0.5497 0.7655 0.060 Uiso 1 1 calc R . .
H44C H 0.7609 0.5711 0.7980 0.060 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N1 2.375(3) . ?
Yb1 C1 2.481(4) . ?
Yb1 C6 2.795(3) 3_666 ?
Yb1 C1 2.869(3) 3_666 ?
Yb1 C5 2.871(4) 3_666 ?
Yb1 C21 2.882(3) . ?
Yb1 C4 2.905(4) 3_666 ?
Yb1 C26 2.922(3) . ?
Yb1 C3 2.926(3) 3_666 ?
Yb1 C2 2.936(3) 3_666 ?
Yb1 C25 2.995(3) . ?
Yb1 C22 3.037(3) . ?
Si1 N1 1.683(3) . ?
Si1 C7 1.892(4) . ?
Si1 C13 1.900(4) . ?
Si1 C2 1.915(3) . ?
N1 B1 1.412(5) . ?
C1 C6 1.418(5) . ?
C1 C2 1.427(5) . ?
C1 Yb1 2.869(3) 3_666 ?
B1 N3 1.467(4) . ?
B1 N2 1.476(4) . ?
N2 C19 1.406(4) . ?
N2 C21 1.418(4) . ?
C2 C3 1.408(5) . ?
C2 Yb1 2.936(3) 3_666 ?
N3 C20 1.417(4) . ?
N3 C33 1.423(4) . ?
C3 C4 1.390(5) . ?
C3 Yb1 2.926(3) 3_666 ?
C3 H3 0.9500 . ?
C4 C5 1.395(5) . ?
C4 Yb1 2.905(4) 3_666 ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 Yb1 2.871(4) 3_666 ?
C5 H5 0.9500 . ?
C6 Yb1 2.795(3) 3_666 ?
C6 H6 0.9500 . ?
C7 C8 1.401(5) . ?
C7 C12 1.404(5) . ?
C8 C9 1.384(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.397(5) . ?
C13 C18 1.400(5) . ?
C14 C15 1.398(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.336(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.412(5) . ?
C21 C26 1.417(5) . ?
C22 C23 1.397(5) . ?
C22 C30 1.521(5) . ?
C23 C24 1.388(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.518(5) . ?
C27 C28 1.516(5) . ?
C27 C29 1.537(5) . ?
C27 H27 1.0000 . ?
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 C32 1.525(5) . ?
C30 C31 1.531(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.404(5) . ?
C33 C38 1.407(5) . ?
C34 C35 1.394(5) . ?
C34 C42 1.520(5) . ?
C35 C36 1.383(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.407(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.509(5) . ?
C39 C41 1.528(5) . ?
C39 C40 1.534(5) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.518(6) . ?
C42 C43 1.535(5) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

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
N1 Yb1 C1 83.20(10) . . ?
N1 Yb1 C6 94.08(10) . 3_666 ?
C1 Yb1 C6 95.25(10) . 3_666 ?
N1 Yb1 C1 110.17(10) . 3_666 ?
C1 Yb1 C1 73.95(11) . 3_666 ?
C6 Yb1 C1 28.95(9) 3_666 3_666 ?
N1 Yb1 C5 101.28(10) . 3_666 ?
C1 Yb1 C5 123.22(10) . 3_666 ?
C6 Yb1 C5 28.44(10) 3_666 3_666 ?
C1 Yb1 C5 51.12(10) 3_666 3_666 ?
N1 Yb1 C21 68.88(9) . . ?
C1 Yb1 C21 117.79(10) . . ?
C6 Yb1 C21 139.24(10) 3_666 . ?
C1 Yb1 C21 167.41(10) 3_666 . ?
C5 Yb1 C21 116.33(10) 3_666 . ?
N1 Yb1 C4 126.13(10) . 3_666 ?
C1 Yb1 C4 130.81(10) . 3_666 ?
C6 Yb1 C4 50.09(11) 3_666 3_666 ?
C1 Yb1 C4 59.71(10) 3_666 3_666 ?
C5 Yb1 C4 27.94(11) 3_666 3_666 ?
C21 Yb1 C4 110.05(10) . 3_666 ?
N1 Yb1 C26 81.03(10) . . ?
C1 Yb1 C26 95.65(10) . . ?
C6 Yb1 C26 167.43(10) 3_666 . ?
C1 Yb1 C26 163.13(10) 3_666 . ?
C5 Yb1 C26 141.13(10) 3_666 . ?
C21 Yb1 C26 28.25(9) . . ?
C4 Yb1 C26 124.46(10) 3_666 . ?
N1 Yb1 C3 149.66(10) . 3_666 ?
C1 Yb1 C3 108.03(10) . 3_666 ?
C6 Yb1 C3 57.58(10) 3_666 3_666 ?
C1 Yb1 C3 50.44(10) 3_666 3_666 ?
C5 Yb1 C3 48.77(10) 3_666 3_666 ?
C21 Yb1 C3 124.23(10) . 3_666 ?
C4 Yb1 C3 27.58(10) 3_666 3_666 ?
C26 Yb1 C3 124.13(10) . 3_666 ?
N1 Yb1 C2 138.60(9) . 3_666 ?
C1 Yb1 C2 81.98(10) . 3_666 ?
C6 Yb1 C2 49.42(9) 3_666 3_666 ?
C1 Yb1 C2 28.43(9) 3_666 3_666 ?
C5 Yb1 C2 57.49(10) 3_666 3_666 ?
C21 Yb1 C2 150.63(10) . 3_666 ?
C4 Yb1 C2 49.42(10) 3_666 3_666 ?
C26 Yb1 C2 138.77(10) . 3_666 ?
C3 Yb1 C2 27.80(10) 3_666 3_666 ?
N1 Yb1 C25 108.25(10) . . ?
C1 Yb1 C25 96.28(11) . . ?
C6 Yb1 C25 155.90(11) 3_666 . ?
C1 Yb1 C25 138.68(10) 3_666 . ?
C5 Yb1 C25 133.05(11) 3_666 . ?
C21 Yb1 C25 48.51(10) . . ?
C4 Yb1 C25 107.28(11) 3_666 . ?
C26 Yb1 C25 27.32(10) . . ?
C3 Yb1 C25 98.64(10) 3_666 . ?
C2 Yb1 C25 111.66(10) 3_666 . ?
N1 Yb1 C22 85.49(10) . . ?
C1 Yb1 C22 144.06(10) . . ?
C6 Yb1 C22 119.55(10) 3_666 . ?
C1 Yb1 C22 141.72(10) 3_666 . ?
C5 Yb1 C22 92.43(10) 3_666 . ?
C21 Yb1 C22 27.43(10) . . ?
C4 Yb1 C22 82.63(10) 3_666 . ?
C26 Yb1 C22 48.81(10) . . ?
C3 Yb1 C22 98.82(10) 3_666 . ?
C2 Yb1 C22 126.58(10) 3_666 . ?
C25 Yb1 C22 55.55(10) . . ?
N1 Si1 C7 114.53(15) . . ?
N1 Si1 C13 117.31(15) . . ?
C7 Si1 C13 105.43(15) . . ?
N1 Si1 C2 108.83(15) . . ?
C7 Si1 C2 101.09(15) . . ?
C13 Si1 C2 108.30(15) . . ?
B1 N1 Si1 130.4(2) . . ?
B1 N1 Yb1 118.5(2) . . ?
Si1 N1 Yb1 108.88(13) . . ?
C6 C1 C2 115.0(3) . . ?
C6 C1 Yb1 137.7(3) . . ?
C2 C1 Yb1 105.6(2) . . ?
C6 C1 Yb1 72.63(19) . 3_666 ?
C2 C1 Yb1 78.39(18) . 3_666 ?
Yb1 C1 Yb1 106.05(11) . 3_666 ?
N1 B1 N3 134.5(3) . . ?
N1 B1 N2 123.4(3) . . ?
N3 B1 N2 102.0(3) . . ?
C19 N2 C21 125.9(3) . . ?
C19 N2 B1 109.8(3) . . ?
C21 N2 B1 120.8(3) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 Si1 116.3(3) . . ?
C1 C2 Si1 121.2(2) . . ?
C3 C2 Yb1 75.73(19) . 3_666 ?
C1 C2 Yb1 73.19(18) . 3_666 ?
Si1 C2 Yb1 134.54(15) . 3_666 ?
C3 C2 Yb1 164.1(2) . . ?
C1 C2 Yb1 48.78(17) . . ?
Si1 C2 Yb1 77.16(11) . . ?
Yb1 C2 Yb1 88.80(9) 3_666 . ?
C20 N3 C33 119.5(3) . . ?
C20 N3 B1 108.8(3) . . ?
C33 N3 B1 130.4(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 Yb1 75.4(2) . 3_666 ?
C2 C3 Yb1 76.47(19) . 3_666 ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
Yb1 C3 H3 119.9 3_666 . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 Yb1 77.1(2) . 3_666 ?
C5 C4 Yb1 74.7(2) . 3_666 ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
Yb1 C4 H4 118.5 3_666 . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 Yb1 72.7(2) . 3_666 ?
C4 C5 Yb1 77.4(2) . 3_666 ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
Yb1 C5 H5 121.0 3_666 . ?
C5 C6 C1 123.5(3) . . ?
C5 C6 Yb1 78.8(2) . 3_666 ?
C1 C6 Yb1 78.42(19) . 3_666 ?
C5 C6 H6 118.3 . . ?
C1 C6 H6 118.3 . . ?
Yb1 C6 H6 114.6 3_666 . ?
C8 C7 C12 116.5(3) . . ?
C8 C7 Si1 121.2(3) . . ?
C12 C7 Si1 121.6(3) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 122.2(4) . . ?
C11 C12 H12 118.9 . . ?
C7 C12 H12 118.9 . . ?
C14 C13 C18 117.2(3) . . ?
C14 C13 Si1 121.6(3) . . ?
C18 C13 Si1 121.1(3) . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 121.1(3) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 N2 109.0(3) . . ?
C20 C19 H19 125.5 . . ?
N2 C19 H19 125.5 . . ?
C19 C20 N3 110.3(3) . . ?
C19 C20 H20 124.8 . . ?
N3 C20 H20 124.8 . . ?
C22 C21 C26 121.2(3) . . ?
C22 C21 N2 119.6(3) . . ?
C26 C21 N2 118.9(3) . . ?
C22 C21 Yb1 82.38(19) . . ?
C26 C21 Yb1 77.42(19) . . ?
N2 C21 Yb1 104.99(19) . . ?
C23 C22 C21 118.0(3) . . ?
C23 C22 C30 121.4(3) . . ?
C21 C22 C30 120.5(3) . . ?
C23 C22 Yb1 80.5(2) . . ?
C21 C22 Yb1 70.19(18) . . ?
C30 C22 Yb1 121.1(2) . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 Yb1 75.5(2) . . ?
C22 C23 Yb1 73.3(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
Yb1 C23 H23 123.2 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 Yb1 73.2(2) . . ?
C23 C24 Yb1 78.7(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
Yb1 C24 H24 119.1 . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 Yb1 80.5(2) . . ?
C26 C25 Yb1 73.4(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
Yb1 C25 H25 117.1 . . ?
C25 C26 C21 118.2(3) . . ?
C25 C26 C27 121.3(3) . . ?
C21 C26 C27 120.3(3) . . ?
C25 C26 Yb1 79.2(2) . . ?
C21 C26 Yb1 74.33(19) . . ?
C27 C26 Yb1 120.0(2) . . ?
C28 C27 C26 114.2(3) . . ?
C28 C27 C29 109.7(3) . . ?
C26 C27 C29 108.6(3) . . ?
C28 C27 H27 108.0 . . ?
C26 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 C32 113.7(3) . . ?
C22 C30 C31 110.5(3) . . ?
C32 C30 C31 109.0(3) . . ?
C22 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 120.9(3) . . ?
C34 C33 N3 119.1(3) . . ?
C38 C33 N3 119.9(3) . . ?
C35 C34 C33 118.5(3) . . ?
C35 C34 C42 119.7(3) . . ?
C33 C34 C42 121.6(3) . . ?
C36 C35 C34 121.6(4) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 121.3(4) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C33 118.1(3) . . ?
C37 C38 C39 119.1(3) . . ?
C33 C38 C39 122.8(3) . . ?
C38 C39 C41 111.7(3) . . ?
C38 C39 C40 110.5(3) . . ?
C41 C39 C40 110.9(3) . . ?
C38 C39 H39 107.8 . . ?
C41 C39 H39 107.8 . . ?
C40 C39 H39 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 C34 113.7(3) . . ?
C44 C42 C43 111.5(3) . . ?
C34 C42 C43 108.8(3) . . ?
C44 C42 H42 107.5 . . ?
C34 C42 H42 107.5 . . ?
C43 C42 H42 107.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Si1 N1 B1 -30.2(3) . . . . ?
C13 Si1 N1 B1 94.2(3) . . . . ?
C2 Si1 N1 B1 -142.5(3) . . . . ?
C7 Si1 N1 Yb1 132.13(14) . . . . ?
C13 Si1 N1 Yb1 -103.48(16) . . . . ?
C2 Si1 N1 Yb1 19.85(17) . . . . ?
C1 Yb1 N1 B1 137.3(2) . . . . ?
C6 Yb1 N1 B1 -127.9(2) 3_666 . . . ?
C1 Yb1 N1 B1 -152.6(2) 3_666 . . . ?
C5 Yb1 N1 B1 -100.1(2) 3_666 . . . ?
C21 Yb1 N1 B1 14.0(2) . . . . ?
C4 Yb1 N1 B1 -86.0(3) 3_666 . . . ?
C26 Yb1 N1 B1 40.4(2) . . . . ?
C3 Yb1 N1 B1 -108.3(3) 3_666 . . . ?
C2 Yb1 N1 B1 -153.1(2) 3_666 . . . ?
C25 Yb1 N1 B1 42.9(3) . . . . ?
C22 Yb1 N1 B1 -8.5(2) . . . . ?
C1 Yb1 N1 Si1 -27.45(14) . . . . ?
C6 Yb1 N1 Si1 67.37(15) 3_666 . . . ?
C1 Yb1 N1 Si1 42.65(16) 3_666 . . . ?
C5 Yb1 N1 Si1 95.16(14) 3_666 . . . ?
C21 Yb1 N1 Si1 -150.77(16) . . . . ?
C4 Yb1 N1 Si1 109.26(15) 3_666 . . . ?
C26 Yb1 N1 Si1 -124.29(15) . . . . ?
C3 Yb1 N1 Si1 87.0(2) 3_666 . . . ?
C2 Yb1 N1 Si1 42.2(2) 3_666 . . . ?
C25 Yb1 N1 Si1 -121.84(14) . . . . ?
C22 Yb1 N1 Si1 -173.26(15) . . . . ?
N1 Yb1 C1 C6 -165.1(4) . . . . ?
C6 Yb1 C1 C6 101.4(3) 3_666 . . . ?
C1 Yb1 C1 C6 81.6(3) 3_666 . . . ?
C5 Yb1 C1 C6 95.9(4) 3_666 . . . ?
C21 Yb1 C1 C6 -103.3(3) . . . . ?
C4 Yb1 C1 C6 62.0(4) 3_666 . . . ?
C26 Yb1 C1 C6 -84.8(3) . . . . ?
C3 Yb1 C1 C6 43.9(4) 3_666 . . . ?
C2 Yb1 C1 C6 53.7(3) 3_666 . . . ?
C25 Yb1 C1 C6 -57.3(3) . . . . ?
C22 Yb1 C1 C6 -92.5(4) . . . . ?
N1 Yb1 C1 C2 31.2(2) . . . . ?
C6 Yb1 C1 C2 -62.3(2) 3_666 . . . ?
C1 Yb1 C1 C2 -82.1(2) 3_666 . . . ?
C5 Yb1 C1 C2 -67.9(2) 3_666 . . . ?
C21 Yb1 C1 C2 93.0(2) . . . . ?
C4 Yb1 C1 C2 -101.8(2) 3_666 . . . ?
C26 Yb1 C1 C2 111.4(2) . . . . ?
C3 Yb1 C1 C2 -119.9(2) 3_666 . . . ?
C2 Yb1 C1 C2 -110.0(2) 3_666 . . . ?
C25 Yb1 C1 C2 138.9(2) . . . . ?
C22 Yb1 C1 C2 103.8(2) . . . . ?
N1 Yb1 C1 Yb1 113.31(12) . . . 3_666 ?
C6 Yb1 C1 Yb1 19.81(12) 3_666 . . 3_666 ?
C1 Yb1 C1 Yb1 0.0 3_666 . . 3_666 ?
C5 Yb1 C1 Yb1 14.26(17) 3_666 . . 3_666 ?
C21 Yb1 C1 Yb1 175.08(9) . . . 3_666 ?
C4 Yb1 C1 Yb1 -19.67(19) 3_666 . . 3_666 ?
C26 Yb1 C1 Yb1 -166.45(11) . . . 3_666 ?
C3 Yb1 C1 Yb1 -37.76(14) 3_666 . . 3_666 ?
C2 Yb1 C1 Yb1 -27.92(10) 3_666 . . 3_666 ?
C25 Yb1 C1 Yb1 -138.98(11) . . . 3_666 ?
C22 Yb1 C1 Yb1 -174.11(12) . . . 3_666 ?
Si1 N1 B1 N3 -44.7(6) . . . . ?
Yb1 N1 B1 N3 154.4(3) . . . . ?
Si1 N1 B1 N2 137.6(3) . . . . ?
Yb1 N1 B1 N2 -23.3(4) . . . . ?
N1 B1 N2 C19 177.3(3) . . . . ?
N3 B1 N2 C19 -1.1(4) . . . . ?
N1 B1 N2 C21 17.3(5) . . . . ?
N3 B1 N2 C21 -161.1(3) . . . . ?
C6 C1 C2 C3 -3.3(5) . . . . ?
Yb1 C1 C2 C3 164.7(3) . . . . ?
Yb1 C1 C2 C3 61.0(3) 3_666 . . . ?
C6 C1 C2 Si1 163.3(2) . . . . ?
Yb1 C1 C2 Si1 -28.7(3) . . . . ?
Yb1 C1 C2 Si1 -132.4(2) 3_666 . . . ?
C6 C1 C2 Yb1 -64.4(2) . . . 3_666 ?
Yb1 C1 C2 Yb1 103.63(13) . . . 3_666 ?
C6 C1 C2 Yb1 -168.0(4) . . . . ?
Yb1 C1 C2 Yb1 -103.63(13) 3_666 . . . ?
N1 Si1 C2 C3 174.7(2) . . . . ?
C7 Si1 C2 C3 53.8(3) . . . . ?
C13 Si1 C2 C3 -56.7(3) . . . . ?
N1 Si1 C2 C1 7.5(3) . . . . ?
C7 Si1 C2 C1 -113.4(3) . . . . ?
C13 Si1 C2 C1 136.1(3) . . . . ?
N1 Si1 C2 Yb1 -89.5(2) . . . 3_666 ?
C7 Si1 C2 Yb1 149.6(2) . . . 3_666 ?
C13 Si1 C2 Yb1 39.0(3) . . . 3_666 ?
N1 Si1 C2 Yb1 -14.26(13) . . . . ?
C7 Si1 C2 Yb1 -135.19(12) . . . . ?
C13 Si1 C2 Yb1 114.30(12) . . . . ?
N1 Yb1 C2 C3 160.0(9) . . . . ?
C1 Yb1 C2 C3 -55.7(8) . . . . ?
C6 Yb1 C2 C3 61.7(9) 3_666 . . . ?
C1 Yb1 C2 C3 34.2(9) 3_666 . . . ?
C5 Yb1 C2 C3 68.2(9) 3_666 . . . ?
C21 Yb1 C2 C3 -156.0(9) . . . . ?
C4 Yb1 C2 C3 45.2(9) 3_666 . . . ?
C26 Yb1 C2 C3 -128.6(9) . . . . ?
C3 Yb1 C2 C3 14.7(9) 3_666 . . . ?
C2 Yb1 C2 C3 12.8(8) 3_666 . . . ?
C25 Yb1 C2 C3 -101.9(9) . . . . ?
C22 Yb1 C2 C3 -167.2(8) . . . . ?
N1 Yb1 C2 C1 -144.3(2) . . . . ?
C6 Yb1 C2 C1 117.4(2) 3_666 . . . ?
C1 Yb1 C2 C1 90.0(2) 3_666 . . . ?
C5 Yb1 C2 C1 123.9(2) 3_666 . . . ?
C21 Yb1 C2 C1 -100.3(2) . . . . ?
C4 Yb1 C2 C1 100.9(2) 3_666 . . . ?
C26 Yb1 C2 C1 -72.9(2) . . . . ?
C3 Yb1 C2 C1 70.4(2) 3_666 . . . ?
C2 Yb1 C2 C1 68.5(2) 3_666 . . . ?
C25 Yb1 C2 C1 -46.1(2) . . . . ?
C22 Yb1 C2 C1 -111.5(2) . . . . ?
N1 Yb1 C2 Si1 10.81(10) . . . . ?
C1 Yb1 C2 Si1 155.1(3) . . . . ?
C6 Yb1 C2 Si1 -87.53(12) 3_666 . . . ?
C1 Yb1 C2 Si1 -114.97(12) 3_666 . . . ?
C5 Yb1 C2 Si1 -81.00(12) 3_666 . . . ?
C21 Yb1 C2 Si1 54.78(13) . . . . ?
C4 Yb1 C2 Si1 -103.98(13) 3_666 . . . ?
C26 Yb1 C2 Si1 82.19(11) . . . . ?
C3 Yb1 C2 Si1 -134.50(11) 3_666 . . . ?
C2 Yb1 C2 Si1 -136.41(14) 3_666 . . . ?
C25 Yb1 C2 Si1 108.94(12) . . . . ?
C22 Yb1 C2 Si1 43.62(19) . . . . ?
N1 Yb1 C2 Yb1 147.22(12) . . . 3_666 ?
C1 Yb1 C2 Yb1 -68.5(2) . . . 3_666 ?
C6 Yb1 C2 Yb1 48.88(9) 3_666 . . 3_666 ?
C1 Yb1 C2 Yb1 21.45(8) 3_666 . . 3_666 ?
C5 Yb1 C2 Yb1 55.41(11) 3_666 . . 3_666 ?
C21 Yb1 C2 Yb1 -168.80(8) . . . 3_666 ?
C4 Yb1 C2 Yb1 32.43(15) 3_666 . . 3_666 ?
C26 Yb1 C2 Yb1 -141.39(9) . . . 3_666 ?
C3 Yb1 C2 Yb1 1.91(12) 3_666 . . 3_666 ?
C2 Yb1 C2 Yb1 0.0 3_666 . . 3_666 ?
C25 Yb1 C2 Yb1 -114.65(10) . . . 3_666 ?
C22 Yb1 C2 Yb1 -179.97(11) . . . 3_666 ?
N1 B1 N3 C20 -177.8(4) . . . . ?
N2 B1 N3 C20 0.3(3) . . . . ?
N1 B1 N3 C33 -11.0(6) . . . . ?
N2 B1 N3 C33 167.1(3) . . . . ?
C1 C2 C3 C4 3.3(5) . . . . ?
Si1 C2 C3 C4 -163.9(3) . . . . ?
Yb1 C2 C3 C4 63.1(3) 3_666 . . . ?
Yb1 C2 C3 C4 49.9(10) . . . . ?
C1 C2 C3 Yb1 -59.8(3) . . . 3_666 ?
Si1 C2 C3 Yb1 133.0(2) . . . 3_666 ?
Yb1 C2 C3 Yb1 -13.2(8) . . . 3_666 ?
C2 C3 C4 C5 0.6(5) . . . . ?
Yb1 C3 C4 C5 64.3(3) 3_666 . . . ?
C2 C3 C4 Yb1 -63.7(3) . . . 3_666 ?
C3 C4 C5 C6 -4.3(5) . . . . ?
Yb1 C4 C5 C6 61.3(3) 3_666 . . . ?
C3 C4 C5 Yb1 -65.6(3) . . . 3_666 ?
C4 C5 C6 C1 4.2(5) . . . . ?
Yb1 C5 C6 C1 67.9(3) 3_666 . . . ?
C4 C5 C6 Yb1 -63.7(3) . . . 3_666 ?
C2 C1 C6 C5 -0.4(5) . . . . ?
Yb1 C1 C6 C5 -163.1(3) . . . . ?
Yb1 C1 C6 C5 -68.1(3) 3_666 . . . ?
C2 C1 C6 Yb1 67.7(2) . . . 3_666 ?
Yb1 C1 C6 Yb1 -95.0(3) . . . 3_666 ?
N1 Si1 C7 C8 -24.2(3) . . . . ?
C13 Si1 C7 C8 -154.7(3) . . . . ?
C2 Si1 C7 C8 92.6(3) . . . . ?
N1 Si1 C7 C12 165.5(3) . . . . ?
C13 Si1 C7 C12 35.0(3) . . . . ?
C2 Si1 C7 C12 -77.7(3) . . . . ?
C12 C7 C8 C9 1.0(5) . . . . ?
Si1 C7 C8 C9 -169.8(3) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C11 C12 C7 0.0(6) . . . . ?
C8 C7 C12 C11 -0.7(5) . . . . ?
Si1 C7 C12 C11 170.0(3) . . . . ?
N1 Si1 C13 C14 93.4(3) . . . . ?
C7 Si1 C13 C14 -137.7(3) . . . . ?
C2 Si1 C13 C14 -30.2(3) . . . . ?
N1 Si1 C13 C18 -84.8(3) . . . . ?
C7 Si1 C13 C18 44.0(3) . . . . ?
C2 Si1 C13 C18 151.5(3) . . . . ?
C18 C13 C14 C15 1.4(6) . . . . ?
Si1 C13 C14 C15 -176.9(3) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C14 C13 C18 C17 -1.0(5) . . . . ?
Si1 C13 C18 C17 177.3(3) . . . . ?
C16 C17 C18 C13 0.6(6) . . . . ?
C21 N2 C19 C20 160.3(3) . . . . ?
B1 N2 C19 C20 1.5(4) . . . . ?
N2 C19 C20 N3 -1.3(4) . . . . ?
C33 N3 C20 C19 -167.8(3) . . . . ?
B1 N3 C20 C19 0.6(4) . . . . ?
C19 N2 C21 C22 -70.2(4) . . . . ?
B1 N2 C21 C22 86.5(4) . . . . ?
C19 N2 C21 C26 116.5(4) . . . . ?
B1 N2 C21 C26 -86.9(4) . . . . ?
C19 N2 C21 Yb1 -159.8(3) . . . . ?
B1 N2 C21 Yb1 -3.2(3) . . . . ?
N1 Yb1 C21 C22 -124.1(2) . . . . ?
C1 Yb1 C21 C22 166.17(19) . . . . ?
C6 Yb1 C21 C22 -53.5(3) 3_666 . . . ?
C1 Yb1 C21 C22 -36.1(5) 3_666 . . . ?
C5 Yb1 C21 C22 -31.7(2) 3_666 . . . ?
C4 Yb1 C21 C22 -2.0(2) 3_666 . . . ?
C26 Yb1 C21 C22 124.4(3) . . . . ?
C3 Yb1 C21 C22 24.8(2) 3_666 . . . ?
C2 Yb1 C21 C22 38.2(3) 3_666 . . . ?
C25 Yb1 C21 C22 93.7(2) . . . . ?
N1 Yb1 C21 C26 111.5(2) . . . . ?
C1 Yb1 C21 C26 41.8(2) . . . . ?
C6 Yb1 C21 C26 -177.88(19) 3_666 . . . ?
C1 Yb1 C21 C26 -160.5(4) 3_666 . . . ?
C5 Yb1 C21 C26 -156.1(2) 3_666 . . . ?
C4 Yb1 C21 C26 -126.4(2) 3_666 . . . ?
C3 Yb1 C21 C26 -99.6(2) 3_666 . . . ?
C2 Yb1 C21 C26 -86.2(3) 3_666 . . . ?
C25 Yb1 C21 C26 -30.7(2) . . . . ?
C22 Yb1 C21 C26 -124.4(3) . . . . ?
N1 Yb1 C21 N2 -5.41(19) . . . . ?
C1 Yb1 C21 N2 -75.1(2) . . . . ?
C6 Yb1 C21 N2 65.2(3) 3_666 . . . ?
C1 Yb1 C21 N2 82.7(5) 3_666 . . . ?
C5 Yb1 C21 N2 87.0(2) 3_666 . . . ?
C4 Yb1 C21 N2 116.7(2) 3_666 . . . ?
C26 Yb1 C21 N2 -116.9(3) . . . . ?
C3 Yb1 C21 N2 143.5(2) 3_666 . . . ?
C2 Yb1 C21 N2 156.95(19) 3_666 . . . ?
C25 Yb1 C21 N2 -147.6(3) . . . . ?
C22 Yb1 C21 N2 118.7(3) . . . . ?
C26 C21 C22 C23 3.2(5) . . . . ?
N2 C21 C22 C23 -170.0(3) . . . . ?
Yb1 C21 C22 C23 -67.0(3) . . . . ?
C26 C21 C22 C30 -174.5(3) . . . . ?
N2 C21 C22 C30 12.2(5) . . . . ?
Yb1 C21 C22 C30 115.2(3) . . . . ?
C26 C21 C22 Yb1 70.3(3) . . . . ?
N2 C21 C22 Yb1 -102.9(3) . . . . ?
N1 Yb1 C22 C23 175.3(2) . . . . ?
C1 Yb1 C22 C23 103.4(3) . . . . ?
C6 Yb1 C22 C23 -92.6(2) 3_666 . . . ?
C1 Yb1 C22 C23 -67.4(3) 3_666 . . . ?
C5 Yb1 C22 C23 -83.6(2) 3_666 . . . ?
C21 Yb1 C22 C23 124.5(3) . . . . ?
C4 Yb1 C22 C23 -57.4(2) 3_666 . . . ?
C26 Yb1 C22 C23 93.3(2) . . . . ?
C3 Yb1 C22 C23 -35.0(2) 3_666 . . . ?
C2 Yb1 C22 C23 -33.3(3) 3_666 . . . ?
C25 Yb1 C22 C23 59.5(2) . . . . ?
N1 Yb1 C22 C21 50.8(2) . . . . ?
C1 Yb1 C22 C21 -21.1(3) . . . . ?
C6 Yb1 C22 C21 142.90(19) 3_666 . . . ?
C1 Yb1 C22 C21 168.04(18) 3_666 . . . ?
C5 Yb1 C22 C21 151.9(2) 3_666 . . . ?
C4 Yb1 C22 C21 178.1(2) 3_666 . . . ?
C26 Yb1 C22 C21 -31.27(19) . . . . ?
C3 Yb1 C22 C21 -159.5(2) 3_666 . . . ?
C2 Yb1 C22 C21 -157.79(18) 3_666 . . . ?
C25 Yb1 C22 C21 -65.0(2) . . . . ?
N1 Yb1 C22 C30 -63.6(3) . . . . ?
C1 Yb1 C22 C30 -135.5(3) . . . . ?
C6 Yb1 C22 C30 28.5(3) 3_666 . . . ?
C1 Yb1 C22 C30 53.7(3) 3_666 . . . ?
C5 Yb1 C22 C30 37.5(3) 3_666 . . . ?
C21 Yb1 C22 C30 -114.4(4) . . . . ?
C4 Yb1 C22 C30 63.8(3) 3_666 . . . ?
C26 Yb1 C22 C30 -145.6(3) . . . . ?
C3 Yb1 C22 C30 86.2(3) 3_666 . . . ?
C2 Yb1 C22 C30 87.9(3) 3_666 . . . ?
C25 Yb1 C22 C30 -179.4(3) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C30 C22 C23 C24 178.4(3) . . . . ?
Yb1 C22 C23 C24 -60.8(3) . . . . ?
C21 C22 C23 Yb1 61.4(3) . . . . ?
C30 C22 C23 Yb1 -120.8(3) . . . . ?
N1 Yb1 C23 C24 124.6(2) . . . . ?
C1 Yb1 C23 C24 17.3(3) . . . . ?
C6 Yb1 C23 C24 -128.5(2) 3_666 . . . ?
C1 Yb1 C23 C24 -96.0(2) 3_666 . . . ?
C5 Yb1 C23 C24 -133.6(2) 3_666 . . . ?
C21 Yb1 C23 C24 98.4(3) . . . . ?
C4 Yb1 C23 C24 -113.5(2) 3_666 . . . ?
C26 Yb1 C23 C24 63.2(2) . . . . ?
C3 Yb1 C23 C24 -85.9(2) 3_666 . . . ?
C2 Yb1 C23 C24 -77.4(2) 3_666 . . . ?
C25 Yb1 C23 C24 29.5(2) . . . . ?
C22 Yb1 C23 C24 129.6(3) . . . . ?
N1 Yb1 C23 C22 -5.0(2) . . . . ?
C1 Yb1 C23 C22 -112.3(2) . . . . ?
C6 Yb1 C23 C22 101.9(2) 3_666 . . . ?
C1 Yb1 C23 C22 134.4(2) 3_666 . . . ?
C5 Yb1 C23 C22 96.8(2) 3_666 . . . ?
C21 Yb1 C23 C22 -31.2(2) . . . . ?
C4 Yb1 C23 C22 116.9(2) 3_666 . . . ?
C26 Yb1 C23 C22 -66.4(2) . . . . ?
C3 Yb1 C23 C22 144.5(2) 3_666 . . . ?
C2 Yb1 C23 C22 153.0(2) 3_666 . . . ?
C25 Yb1 C23 C22 -100.1(3) . . . . ?
C22 C23 C24 C25 -3.0(6) . . . . ?
Yb1 C23 C24 C25 -62.8(3) . . . . ?
C22 C23 C24 Yb1 59.7(3) . . . . ?
N1 Yb1 C24 C25 58.9(3) . . . . ?
C1 Yb1 C24 C25 -41.6(3) . . . . ?
C6 Yb1 C24 C25 -166.6(2) 3_666 . . . ?
C1 Yb1 C24 C25 -130.3(2) 3_666 . . . ?
C5 Yb1 C24 C25 175.8(2) 3_666 . . . ?
C21 Yb1 C24 C25 65.0(2) . . . . ?
C4 Yb1 C24 C25 -173.1(2) 3_666 . . . ?
C26 Yb1 C24 C25 30.1(2) . . . . ?
C3 Yb1 C24 C25 -145.3(2) 3_666 . . . ?
C2 Yb1 C24 C25 -126.1(2) 3_666 . . . ?
C22 Yb1 C24 C25 98.8(3) . . . . ?
N1 Yb1 C24 C23 -67.6(3) . . . . ?
C1 Yb1 C24 C23 -168.1(2) . . . . ?
C6 Yb1 C24 C23 66.8(3) 3_666 . . . ?
C1 Yb1 C24 C23 103.1(2) 3_666 . . . ?
C5 Yb1 C24 C23 49.2(2) 3_666 . . . ?
C21 Yb1 C24 C23 -61.5(2) . . . . ?
C4 Yb1 C24 C23 60.3(2) 3_666 . . . ?
C26 Yb1 C24 C23 -96.5(3) . . . . ?
C3 Yb1 C24 C23 88.1(2) 3_666 . . . ?
C2 Yb1 C24 C23 107.3(2) 3_666 . . . ?
C25 Yb1 C24 C23 -126.6(3) . . . . ?
C22 Yb1 C24 C23 -27.8(2) . . . . ?
C23 C24 C25 C26 1.6(6) . . . . ?
Yb1 C24 C25 C26 -64.1(3) . . . . ?
C23 C24 C25 Yb1 65.7(3) . . . . ?
N1 Yb1 C25 C24 -131.7(2) . . . . ?
C1 Yb1 C25 C24 143.4(2) . . . . ?
C6 Yb1 C25 C24 25.3(4) 3_666 . . . ?
C1 Yb1 C25 C24 70.7(3) 3_666 . . . ?
C5 Yb1 C25 C24 -5.5(3) 3_666 . . . ?
C21 Yb1 C25 C24 -94.6(3) . . . . ?
C4 Yb1 C25 C24 7.2(2) 3_666 . . . ?
C26 Yb1 C25 C24 -126.4(3) . . . . ?
C3 Yb1 C25 C24 34.1(2) 3_666 . . . ?
C2 Yb1 C25 C24 59.6(2) 3_666 . . . ?
C22 Yb1 C25 C24 -60.7(2) . . . . ?
N1 Yb1 C25 C26 -5.3(2) . . . . ?
C1 Yb1 C25 C26 -90.2(2) . . . . ?
C6 Yb1 C25 C26 151.7(2) 3_666 . . . ?
C1 Yb1 C25 C26 -162.93(19) 3_666 . . . ?
C5 Yb1 C25 C26 120.9(2) 3_666 . . . ?
C21 Yb1 C25 C26 31.8(2) . . . . ?
C4 Yb1 C25 C26 133.6(2) 3_666 . . . ?
C3 Yb1 C25 C26 160.5(2) 3_666 . . . ?
C2 Yb1 C25 C26 -174.0(2) 3_666 . . . ?
C22 Yb1 C25 C26 65.7(2) . . . . ?
C24 C25 C26 C21 2.2(5) . . . . ?
Yb1 C25 C26 C21 -65.5(3) . . . . ?
C24 C25 C26 C27 -173.5(3) . . . . ?
Yb1 C25 C26 C27 118.7(3) . . . . ?
C24 C25 C26 Yb1 67.8(3) . . . . ?
C22 C21 C26 C25 -4.7(5) . . . . ?
N2 C21 C26 C25 168.6(3) . . . . ?
Yb1 C21 C26 C25 68.3(3) . . . . ?
C22 C21 C26 C27 171.1(3) . . . . ?
N2 C21 C26 C27 -15.6(5) . . . . ?
Yb1 C21 C26 C27 -116.0(3) . . . . ?
C22 C21 C26 Yb1 -72.9(3) . . . . ?
N2 C21 C26 Yb1 100.4(3) . . . . ?
N1 Yb1 C26 C25 174.9(2) . . . . ?
C1 Yb1 C26 C25 92.7(2) . . . . ?
C6 Yb1 C26 C25 -117.2(5) 3_666 . . . ?
C1 Yb1 C26 C25 41.9(4) 3_666 . . . ?
C5 Yb1 C26 C25 -88.2(3) 3_666 . . . ?
C21 Yb1 C26 C25 -123.6(3) . . . . ?
C4 Yb1 C26 C25 -57.1(2) 3_666 . . . ?
C3 Yb1 C26 C25 -23.5(3) 3_666 . . . ?
C2 Yb1 C26 C25 8.5(3) 3_666 . . . ?
C22 Yb1 C26 C25 -93.2(2) . . . . ?
N1 Yb1 C26 C21 -61.5(2) . . . . ?
C1 Yb1 C26 C21 -143.7(2) . . . . ?
C6 Yb1 C26 C21 6.4(6) 3_666 . . . ?
C1 Yb1 C26 C21 165.4(3) 3_666 . . . ?
C5 Yb1 C26 C21 35.4(3) 3_666 . . . ?
C4 Yb1 C26 C21 66.5(2) 3_666 . . . ?
C3 Yb1 C26 C21 100.0(2) 3_666 . . . ?
C2 Yb1 C26 C21 132.0(2) 3_666 . . . ?
C25 Yb1 C26 C21 123.6(3) . . . . ?
C22 Yb1 C26 C21 30.34(19) . . . . ?
N1 Yb1 C26 C27 54.8(3) . . . . ?
C1 Yb1 C26 C27 -27.4(3) . . . . ?
C6 Yb1 C26 C27 122.7(5) 3_666 . . . ?
C1 Yb1 C26 C27 -78.2(4) 3_666 . . . ?
C5 Yb1 C26 C27 151.7(2) 3_666 . . . ?
C21 Yb1 C26 C27 116.3(4) . . . . ?
C4 Yb1 C26 C27 -177.2(2) 3_666 . . . ?
C3 Yb1 C26 C27 -143.6(2) 3_666 . . . ?
C2 Yb1 C26 C27 -111.6(3) 3_666 . . . ?
C25 Yb1 C26 C27 -120.1(4) . . . . ?
C22 Yb1 C26 C27 146.7(3) . . . . ?
C25 C26 C27 C28 -28.7(5) . . . . ?
C21 C26 C27 C28 155.6(3) . . . . ?
Yb1 C26 C27 C28 67.0(4) . . . . ?
C25 C26 C27 C29 94.1(4) . . . . ?
C21 C26 C27 C29 -81.5(4) . . . . ?
Yb1 C26 C27 C29 -170.2(2) . . . . ?
C23 C22 C30 C32 37.8(5) . . . . ?
C21 C22 C30 C32 -144.4(3) . . . . ?
Yb1 C22 C30 C32 -60.4(4) . . . . ?
C23 C22 C30 C31 -85.2(4) . . . . ?
C21 C22 C30 C31 92.5(4) . . . . ?
Yb1 C22 C30 C31 176.6(2) . . . . ?
C20 N3 C33 C34 102.8(4) . . . . ?
B1 N3 C33 C34 -62.8(5) . . . . ?
C20 N3 C33 C38 -74.9(4) . . . . ?
B1 N3 C33 C38 119.5(4) . . . . ?
C38 C33 C34 C35 -0.8(5) . . . . ?
N3 C33 C34 C35 -178.4(3) . . . . ?
C38 C33 C34 C42 175.2(3) . . . . ?
N3 C33 C34 C42 -2.5(5) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C42 C34 C35 C36 -175.7(4) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C35 C36 C37 C38 -0.9(6) . . . . ?
C36 C37 C38 C33 0.4(6) . . . . ?
C36 C37 C38 C39 179.2(4) . . . . ?
C34 C33 C38 C37 0.4(5) . . . . ?
N3 C33 C38 C37 178.1(3) . . . . ?
C34 C33 C38 C39 -178.3(3) . . . . ?
N3 C33 C38 C39 -0.7(5) . . . . ?
C37 C38 C39 C41 48.7(5) . . . . ?
C33 C38 C39 C41 -132.6(4) . . . . ?
C37 C38 C39 C40 -75.3(4) . . . . ?
C33 C38 C39 C40 103.4(4) . . . . ?
C35 C34 C42 C44 -39.0(5) . . . . ?
C33 C34 C42 C44 145.2(3) . . . . ?
C35 C34 C42 C43 86.0(4) . . . . ?
C33 C34 C42 C43 -89.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.107
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2S
_database_code_depnum_ccdc_archive 'CCDC 1845278'
_audit_update_record             
;
2018-05-25 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
_audit_creation_date             2018-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C8 H16 Br2 O2 Yb'
_chemical_formula_sum            'C8 H16 Br2 O2 Yb'
_chemical_formula_weight         477.07
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, y, -z'
7 '-x-1/2, y-1/2, z-1/2'
8 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6870(15)
_cell_length_b                   18.840(4)
_cell_length_c                   4.1890(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     606.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4674
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      3.42
_exptl_absorpt_coefficient_mu    14.264
_exptl_absorpt_correction_T_max  0.7635
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XScale within XDS'
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1546
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4674
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.42
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71090
_diffrn_source                   'Australian Synchrotron'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_number_gt                673
_reflns_number_total             732
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+2.9112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0955
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H2A(0.5) H2B(0.5) H3A(0.5) H3B(0.5) H4A(0.5)
 H4B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Yb1 Yb 0.5000 0.0000 0.0000 0.0298(3) Uani 1 d . . 4 S T P
Br1 Br 0.30111(12) 0.06742(5) -0.5000 0.0374(3) Uani 1 d . . 2 S T P
O1 O 0.6938(8) 0.0984(4) 0.0000 0.0387(15) Uani 1 d . . 2 S T P
C1 C 0.8832(12) 0.0942(6) 0.0000 0.047(3) Uani 1 d . . 2 S T P
H1A H 0.9244 0.0686 -0.1918 0.057 Uiso 0.50 calc . . 1 R . .
H1B H 0.9244 0.0686 0.1918 0.057 Uiso 0.50 calc . . 1 R . .
C2 C 0.9504(13) 0.1677(6) 0.0000 0.050(3) Uani 1 d . . 2 S T P
H2A H 1.0228 0.1761 -0.1918 0.060 Uiso 0.50 calc . . 1 R . .
H2B H 1.0228 0.1761 0.1918 0.060 Uiso 0.50 calc . . 1 R . .
C3 C 0.7983(13) 0.2161(6) 0.0000 0.056(3) Uani 1 d . . 2 S T P
H3A H 0.8004 0.2468 0.1918 0.067 Uiso 0.50 calc . . 1 R . .
H3B H 0.8004 0.2468 -0.1918 0.067 Uiso 0.50 calc . . 1 R . .
C4 C 0.6429(13) 0.1724(6) 0.0000 0.063(4) Uani 1 d . . 2 S T P
H4A H 0.5720 0.1829 0.1916 0.075 Uiso 0.50 calc . . 1 R . .
H4B H 0.5720 0.1829 -0.1916 0.075 Uiso 0.50 calc . . 1 R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Yb1 4.1890(8) 1_556 ?
Yb1 Yb1 4.1890(8) 1_554 ?
Yb1 Br1 2.8875(7) 5_654 ?
Yb1 Br1 2.8875(7) 5_655 ?
Yb1 Br1 2.8875(7) . ?
Yb1 Br1 2.8875(7) 1_556 ?
Yb1 O1 2.379(7) 5_655 ?
Yb1 O1 2.379(7) . ?
Br1 Yb1 2.8875(7) 1_554 ?
O1 C1 1.459(10) . ?
O1 C4 1.447(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.478(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.483(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.450(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Yb1 Yb1 Yb1 180.0 1_554 1_556 ?
Br1 Yb1 Yb1 136.499(15) 1_556 1_554 ?
Br1 Yb1 Yb1 43.501(15) 5_655 1_556 ?
Br1 Yb1 Yb1 43.501(15) . 1_554 ?
Br1 Yb1 Yb1 136.499(15) . 1_556 ?
Br1 Yb1 Yb1 136.499(15) 5_654 1_556 ?
Br1 Yb1 Yb1 43.501(15) 1_556 1_556 ?
Br1 Yb1 Yb1 43.501(15) 5_654 1_554 ?
Br1 Yb1 Yb1 136.499(15) 5_655 1_554 ?
Br1 Yb1 Br1 87.00(3) 5_655 1_556 ?
Br1 Yb1 Br1 93.00(3) . 1_556 ?
Br1 Yb1 Br1 93.00(3) 5_655 5_654 ?
Br1 Yb1 Br1 180.0 . 5_655 ?
Br1 Yb1 Br1 87.00(3) . 5_654 ?
Br1 Yb1 Br1 180.00(5) 5_654 1_556 ?
O1 Yb1 Yb1 90.0 . 1_554 ?
O1 Yb1 Yb1 90.0 . 1_556 ?
O1 Yb1 Yb1 90.0 5_655 1_554 ?
O1 Yb1 Yb1 90.0 5_655 1_556 ?
O1 Yb1 Br1 90.66(11) . 5_655 ?
O1 Yb1 Br1 90.66(11) 5_655 1_556 ?
O1 Yb1 Br1 89.34(11) 5_655 5_655 ?
O1 Yb1 Br1 89.34(11) . . ?
O1 Yb1 Br1 90.66(11) 5_655 . ?
O1 Yb1 Br1 89.34(11) 5_655 5_654 ?
O1 Yb1 Br1 90.66(11) . 5_654 ?
O1 Yb1 Br1 89.34(11) . 1_556 ?
O1 Yb1 O1 180.0 . 5_655 ?
Yb1 Br1 Yb1 93.00(3) . 1_554 ?
C1 O1 Yb1 125.6(6) . . ?
C4 O1 Yb1 125.6(6) . . ?
C4 O1 C1 108.8(7) . . ?
O1 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
O1 C1 C2 107.3(8) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
C1 C2 C3 107.5(8) . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 C2 107.5(9) . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
O1 C4 C3 108.9(8) . . ?
O1 C4 H4A 109.9 . . ?
O1 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound9
_database_code_depnum_ccdc_archive 'CCDC 1845277'
_audit_update_record             
;
2018-05-25 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H96 Eu2 I2 N2 O2 Si2'
_chemical_formula_weight         1779.53

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.7676(7)
_cell_length_b                   13.1133(10)
_cell_length_c                   14.9720(12)
_cell_angle_alpha                90.368(4)
_cell_angle_beta                 106.621(4)
_cell_angle_gamma                91.770(4)
_cell_volume                     1836.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7339
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      26.22

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             890
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59258
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         26.22
_reflns_number_total             7339
_reflns_number_gt                5853
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The methylene unit of the crystallographically unique THF molecule was found
 to be disordered over two sites. The carbon atoms of both sets were refined
 anisotropically. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0107P)²+3.4073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7339
_refine_ls_number_parameters     450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
Eu1 Eu 0.44389(2) 0.131158(15) 0.116853(14) 0.01334(6) Uani 1 1 d . . .
I1 I 0.67717(3) 0.08680(2) 0.005769(19) 0.02111(8) Uani 1 1 d . . .
Si1 Si 0.73864(11) 0.34818(8) 0.18278(8) 0.0140(2) Uani 1 1 d . . .
O1 O 0.2846(3) 0.0559(2) 0.2128(2) 0.0228(7) Uani 1 1 d . D .
N1 N 0.5967(3) 0.2780(2) 0.1951(2) 0.0099(7) Uani 1 1 d . . .
C1 C 0.7738(5) 0.4631(3) 0.2610(3) 0.0279(11) Uani 1 1 d . . .
H1A H 0.6892 0.5052 0.2457 0.042 Uiso 1 1 calc R . .
H1B H 0.8556 0.5029 0.2524 0.042 Uiso 1 1 calc R . .
H1C H 0.7950 0.4417 0.3260 0.042 Uiso 1 1 calc R . .
C2 C 0.7113(5) 0.3927(3) 0.0616(3) 0.0240(10) Uani 1 1 d . . .
H2A H 0.6791 0.3349 0.0180 0.036 Uiso 1 1 calc R . .
H2B H 0.8015 0.4217 0.0550 0.036 Uiso 1 1 calc R . .
H2C H 0.6388 0.4449 0.0478 0.036 Uiso 1 1 calc R . .
C42 C 0.5843(4) -0.1163(3) 0.2979(3) 0.0290(11) Uani 1 1 d . . .
H2AA H 0.5512 -0.1841 0.2790 0.035 Uiso 1 1 calc R . .
C3 C 0.9099(4) 0.2789(3) 0.2100(3) 0.0226(10) Uani 1 1 d . . .
H3A H 0.9310 0.2515 0.2731 0.034 Uiso 1 1 calc R . .
H3B H 0.9877 0.3261 0.2063 0.034 Uiso 1 1 calc R . .
H3C H 0.9007 0.2227 0.1650 0.034 Uiso 1 1 calc R . .
C4 C 0.5344(4) 0.2977(3) 0.2664(3) 0.0108(8) Uani 1 1 d . . .
C5 C 0.4134(4) 0.3578(3) 0.2488(3) 0.0122(8) Uani 1 1 d . . .
C6 C 0.3443(4) 0.3724(3) 0.3173(3) 0.0127(8) Uani 1 1 d . . .
H6 H 0.2625 0.4134 0.3038 0.015 Uiso 1 1 calc R . .
C7 C 0.3910(4) 0.3291(3) 0.4043(3) 0.0128(8) Uani 1 1 d . . .
C8 C 0.5144(4) 0.2724(3) 0.4220(3) 0.0135(8) Uani 1 1 d . . .
H8 H 0.5503 0.2431 0.4816 0.016 Uiso 1 1 calc R . .
C9 C 0.5861(4) 0.2574(3) 0.3564(3) 0.0113(8) Uani 1 1 d . . .
C10 C 0.3612(4) 0.4081(3) 0.1545(3) 0.0116(8) Uani 1 1 d . . .
H10 H 0.4490 0.4351 0.1397 0.014 Uiso 1 1 calc R . .
C11 C 0.2923(4) 0.3304(3) 0.0785(3) 0.0147(9) Uani 1 1 d . . .
C12 C 0.1850(4) 0.2626(3) 0.0871(3) 0.0164(9) Uani 1 1 d . . .
H12 H 0.1511 0.2668 0.1404 0.020 Uiso 1 1 calc R . .
C13 C 0.1265(4) 0.1888(3) 0.0189(3) 0.0227(10) Uani 1 1 d . . .
H13 H 0.0516 0.1439 0.0251 0.027 Uiso 1 1 calc R . .
C14 C 0.1767(4) 0.1804(3) -0.0577(3) 0.0248(11) Uani 1 1 d . . .
H14 H 0.1395 0.1283 -0.1034 0.030 Uiso 1 1 calc R . .
C15 C 0.2817(4) 0.2484(3) -0.0676(3) 0.0221(10) Uani 1 1 d . . .
H15 H 0.3152 0.2440 -0.1211 0.026 Uiso 1 1 calc R . .
C16 C 0.3386(4) 0.3227(3) -0.0004(3) 0.0177(9) Uani 1 1 d . . .
H16 H 0.4105 0.3693 -0.0084 0.021 Uiso 1 1 calc R . .
C17 C 0.2717(4) 0.5004(3) 0.1569(3) 0.0130(8) Uani 1 1 d . . .
C18 C 0.1266(4) 0.5020(3) 0.1188(3) 0.0162(9) Uani 1 1 d . . .
H18 H 0.0766 0.4430 0.0870 0.019 Uiso 1 1 calc R . .
C19 C 0.0510(4) 0.5882(3) 0.1259(3) 0.0204(10) Uani 1 1 d . . .
H19 H -0.0497 0.5880 0.0989 0.024 Uiso 1 1 calc R . .
C20 C 0.1217(5) 0.6729(3) 0.1716(3) 0.0264(11) Uani 1 1 d . . .
H20 H 0.0705 0.7320 0.1770 0.032 Uiso 1 1 calc R . .
C21 C 0.2670(5) 0.6725(3) 0.2097(3) 0.0334(12) Uani 1 1 d . . .
H21 H 0.3164 0.7317 0.2416 0.040 Uiso 1 1 calc R . .
C22 C 0.3416(4) 0.5879(3) 0.2022(3) 0.0238(10) Uani 1 1 d . . .
H22 H 0.4425 0.5892 0.2284 0.029 Uiso 1 1 calc R . .
C23 C 0.3153(4) 0.3408(3) 0.4782(3) 0.0187(9) Uani 1 1 d . . .
H23 H 0.2874 0.2704 0.4933 0.022 Uiso 1 1 calc R . .
C24 C 0.1787(5) 0.3991(4) 0.4470(3) 0.0359(13) Uani 1 1 d . . .
H24A H 0.2008 0.4687 0.4306 0.054 Uiso 1 1 calc R . .
H24B H 0.1339 0.4017 0.4978 0.054 Uiso 1 1 calc R . .
H24C H 0.1129 0.3646 0.3925 0.054 Uiso 1 1 calc R . .
C25 C 0.4111(5) 0.3870(4) 0.5673(3) 0.0422(14) Uani 1 1 d . . .
H25A H 0.4970 0.3469 0.5887 0.063 Uiso 1 1 calc R . .
H25B H 0.3601 0.3871 0.6149 0.063 Uiso 1 1 calc R . .
H25C H 0.4386 0.4573 0.5562 0.063 Uiso 1 1 calc R . .
C26 C 0.7191(4) 0.1942(3) 0.3763(3) 0.0125(8) Uani 1 1 d . . .
H26 H 0.7691 0.2165 0.3296 0.015 Uiso 1 1 calc R . .
C27 C 0.6755(4) 0.0830(3) 0.3523(3) 0.0140(9) Uani 1 1 d . . .
C28 C 0.6894(4) 0.0413(3) 0.2699(3) 0.0184(9) Uani 1 1 d . . .
H28 H 0.7321 0.0814 0.2318 0.022 Uiso 1 1 calc R . .
C29 C 0.6422(4) -0.0575(3) 0.2425(3) 0.0243(10) Uani 1 1 d . . .
H29 H 0.6501 -0.0843 0.1852 0.029 Uiso 1 1 calc R . .
C30 C 0.5735(5) -0.0779(3) 0.3814(4) 0.0306(12) Uani 1 1 d . . .
H30 H 0.5354 -0.1198 0.4206 0.037 Uiso 1 1 calc R . .
C31 C 0.6180(4) 0.0217(3) 0.4081(3) 0.0227(10) Uani 1 1 d . . .
H31 H 0.6089 0.0482 0.4653 0.027 Uiso 1 1 calc R . .
C32 C 0.8282(4) 0.2113(3) 0.4703(3) 0.0137(8) Uani 1 1 d . . .
C33 C 0.9337(4) 0.1403(3) 0.5017(3) 0.0199(9) Uani 1 1 d . . .
H33 H 0.9293 0.0784 0.4676 0.024 Uiso 1 1 calc R . .
C34 C 1.0443(4) 0.1584(3) 0.5814(3) 0.0251(10) Uani 1 1 d . . .
H34 H 1.1157 0.1092 0.6014 0.030 Uiso 1 1 calc R . .
C35 C 1.0524(4) 0.2469(3) 0.6322(3) 0.0247(10) Uani 1 1 d . . .
H35 H 1.1291 0.2593 0.6871 0.030 Uiso 1 1 calc R . .
C36 C 0.9489(4) 0.3175(3) 0.6030(3) 0.0239(10) Uani 1 1 d . . .
H36 H 0.9529 0.3784 0.6385 0.029 Uiso 1 1 calc R . .
C37 C 0.8392(4) 0.3004(3) 0.5224(3) 0.0208(10) Uani 1 1 d . . .
H37 H 0.7697 0.3508 0.5021 0.025 Uiso 1 1 calc R . .
C38 C 0.2602(5) 0.1065(3) 0.2922(4) 0.0337(12) Uani 1 1 d . D .
H38A H 0.2171 0.1733 0.2739 0.040 Uiso 1 1 calc R . .
H38B H 0.3518 0.1183 0.3414 0.040 Uiso 1 1 calc R . .
C39 C 0.1643(8) 0.0417(4) 0.3266(4) 0.0564(18) Uani 1 1 d . . .
H39C H 0.1027 0.0831 0.3537 0.068 Uiso 0.50 1 calc PR A 2
H39D H 0.2188 -0.0047 0.3748 0.068 Uiso 0.50 1 calc PR A 2
H39A H 0.116(12) 0.088(9) 0.263(8) 0.068 Uiso 0.50 1 d P B 1
H39B H 0.145(12) 0.047(9) 0.378(8) 0.068 Uiso 0.50 1 d P C 1
C40 C 0.0784(12) -0.0164(10) 0.2447(7) 0.044(3) Uani 0.50 1 d P D 2
H40A H -0.0006 0.0239 0.2063 0.053 Uiso 0.50 1 calc PR D 2
H40B H 0.0391 -0.0812 0.2624 0.053 Uiso 0.50 1 calc PR D 2
C40A C 0.1655(13) -0.0612(7) 0.2857(8) 0.036(3) Uani 0.50 1 d P D 1
H40C H 0.0723 -0.0982 0.2756 0.043 Uiso 0.50 1 calc PR D 1
H40D H 0.2421 -0.1024 0.3255 0.043 Uiso 0.50 1 calc PR D 1
C41 C 0.1949(7) -0.0354(4) 0.1935(4) 0.0510(17) Uani 1 1 d . . .
H41C H 0.2503 -0.0961 0.2184 0.061 Uiso 0.50 1 calc PR D 2
H41D H 0.1507 -0.0454 0.1256 0.061 Uiso 0.50 1 calc PR D 2
H41A H 0.250(11) -0.088(8) 0.175(8) 0.061 Uiso 0.50 1 d P E 1
H41B H 0.129(12) -0.009(9) 0.144(8) 0.061 Uiso 0.50 1 d P F 1


_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
Eu1 N1 2.470(3) . ?
Eu1 O1 2.581(3) . ?
Eu1 C11 3.020(3) . ?
Eu1 C12 3.033(4) . ?
Eu1 C4 3.041(4) . ?
Eu1 C28 3.075(4) . ?
Eu1 C16 3.104(4) . ?
Eu1 C13 3.145(4) . ?
Eu1 C15 3.194(4) . ?
Eu1 C14 3.207(4) . ?
Eu1 I1 3.2456(4) . ?
Eu1 I1 3.3793(4) 2_655 ?
I1 Eu1 3.3794(4) 2_655 ?
Si1 N1 1.695(3) . ?
Si1 C2 1.857(4) . ?
Si1 C1 1.865(4) . ?
Si1 C3 1.870(4) . ?
O1 C41 1.439(6) . ?
O1 C38 1.440(5) . ?
N1 C4 1.398(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C42 C29 1.361(6) . ?
C42 C30 1.377(6) . ?
C42 H2AA 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.404(5) . ?
C4 C9 1.410(5) . ?
C5 C6 1.395(5) . ?
C5 C10 1.520(5) . ?
C6 C7 1.383(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(5) . ?
C7 C23 1.506(5) . ?
C8 C9 1.376(5) . ?
C8 H8 0.9500 . ?
C9 C26 1.520(5) . ?
C10 C11 1.514(5) . ?
C10 C17 1.521(5) . ?
C10 H10 1.0000 . ?
C11 C16 1.384(5) . ?
C11 C12 1.389(5) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.369(5) . ?
C17 C22 1.386(5) . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.361(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.367(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C25 1.504(6) . ?
C23 C24 1.514(5) . ?
C23 H23 1.0000 . ?
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 C32 1.513(5) . ?
C26 C27 1.518(5) . ?
C26 H26 1.0000 . ?
C27 C31 1.382(6) . ?
C27 C28 1.389(5) . ?
C28 C29 1.381(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.383(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.385(5) . ?
C32 C33 1.392(5) . ?
C33 C34 1.374(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.448(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H39A 1.36(11) . ?
C39 C40 1.466(11) . ?
C39 C40A 1.480(11) . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 H39A 1.13(11) . ?
C39 H39B 0.85(12) . ?
C40 C41 1.568(12) . ?
C40 H39A 1.41(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40A C41 1.526(11) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 H41A 0.97(11) . ?
C41 H41B 0.91(10) . ?

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
N1 Eu1 O1 113.14(9) . . ?
N1 Eu1 C11 67.57(10) . . ?
O1 Eu1 C11 95.12(10) . . ?
N1 Eu1 C12 89.06(10) . . ?
O1 Eu1 C12 71.98(10) . . ?
C11 Eu1 C12 26.53(10) . . ?
N1 Eu1 C4 26.92(10) . . ?
O1 Eu1 C4 86.77(9) . . ?
C11 Eu1 C4 62.76(10) . . ?
C12 Eu1 C4 75.13(10) . . ?
N1 Eu1 C28 73.92(10) . . ?
O1 Eu1 C28 84.22(10) . . ?
C11 Eu1 C28 137.73(10) . . ?
C12 Eu1 C28 142.53(11) . . ?
C4 Eu1 C28 75.02(10) . . ?
N1 Eu1 C16 72.62(10) . . ?
O1 Eu1 C16 117.54(10) . . ?
C11 Eu1 C16 26.07(10) . . ?
C12 Eu1 C16 45.57(11) . . ?
C4 Eu1 C16 79.37(10) . . ?
C28 Eu1 C16 145.27(11) . . ?
N1 Eu1 C13 113.22(10) . . ?
O1 Eu1 C13 71.92(10) . . ?
C11 Eu1 C13 46.09(10) . . ?
C12 Eu1 C13 25.87(10) . . ?
C4 Eu1 C13 100.97(10) . . ?
C28 Eu1 C13 156.05(12) . . ?
C16 Eu1 C13 52.31(11) . . ?
N1 Eu1 C15 96.42(10) . . ?
O1 Eu1 C15 115.92(10) . . ?
C11 Eu1 C15 45.43(10) . . ?
C12 Eu1 C15 52.28(11) . . ?
C4 Eu1 C15 104.50(10) . . ?
C28 Eu1 C15 159.86(12) . . ?
C16 Eu1 C15 25.28(10) . . ?
C13 Eu1 C15 44.04(12) . . ?
N1 Eu1 C14 116.79(10) . . ?
O1 Eu1 C14 93.42(11) . . ?
C11 Eu1 C14 53.19(10) . . ?
C12 Eu1 C14 45.03(11) . . ?
C4 Eu1 C14 115.72(10) . . ?
C28 Eu1 C14 168.92(10) . . ?
C16 Eu1 C14 44.61(11) . . ?
C13 Eu1 C14 25.00(11) . . ?
C15 Eu1 C14 24.87(11) . . ?
N1 Eu1 I1 88.60(7) . . ?
O1 Eu1 I1 146.70(6) . . ?
C11 Eu1 I1 117.01(8) . . ?
C12 Eu1 I1 136.04(8) . . ?
C4 Eu1 I1 114.69(7) . . ?
C28 Eu1 I1 77.81(8) . . ?
C16 Eu1 I1 92.31(8) . . ?
C13 Eu1 I1 123.88(8) . . ?
C15 Eu1 I1 84.44(8) . . ?
C14 Eu1 I1 98.88(8) . . ?
N1 Eu1 I1 163.25(7) . 2_655 ?
O1 Eu1 I1 79.87(6) . 2_655 ?
C11 Eu1 I1 123.61(7) . 2_655 ?
C12 Eu1 I1 105.53(7) . 2_655 ?
C4 Eu1 I1 165.54(7) . 2_655 ?
C28 Eu1 I1 97.98(7) . 2_655 ?
C16 Eu1 I1 111.70(7) . 2_655 ?
C13 Eu1 I1 80.19(7) . 2_655 ?
C15 Eu1 I1 86.45(7) . 2_655 ?
C14 Eu1 I1 70.94(7) . 2_655 ?
I1 Eu1 I1 75.218(10) . 2_655 ?
Eu1 I1 Eu1 104.781(10) . 2_655 ?
N1 Si1 C2 112.41(17) . . ?
N1 Si1 C1 110.78(17) . . ?
C2 Si1 C1 107.7(2) . . ?
N1 Si1 C3 114.65(17) . . ?
C2 Si1 C3 104.48(19) . . ?
C1 Si1 C3 106.4(2) . . ?
C41 O1 C38 107.7(3) . . ?
C41 O1 Eu1 128.0(3) . . ?
C38 O1 Eu1 124.0(2) . . ?
C4 N1 Si1 122.1(2) . . ?
C4 N1 Eu1 99.9(2) . . ?
Si1 N1 Eu1 137.98(16) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C29 C42 C30 120.2(4) . . ?
C29 C42 H2AA 119.9 . . ?
C30 C42 H2AA 119.9 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 119.8(3) . . ?
N1 C4 C9 122.6(3) . . ?
C5 C4 C9 117.5(3) . . ?
N1 C4 Eu1 53.14(17) . . ?
C5 C4 Eu1 103.0(2) . . ?
C9 C4 Eu1 112.1(2) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 C10 120.8(3) . . ?
C4 C5 C10 118.6(3) . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 116.8(3) . . ?
C6 C7 C23 123.0(3) . . ?
C8 C7 C23 120.1(3) . . ?
C9 C8 C7 122.6(3) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C4 120.4(3) . . ?
C8 C9 C26 121.9(3) . . ?
C4 C9 C26 117.7(3) . . ?
C11 C10 C5 111.2(3) . . ?
C11 C10 C17 114.5(3) . . ?
C5 C10 C17 112.7(3) . . ?
C11 C10 H10 105.8 . . ?
C5 C10 H10 105.8 . . ?
C17 C10 H10 105.8 . . ?
C16 C11 C12 118.1(4) . . ?
C16 C11 C10 120.6(4) . . ?
C12 C11 C10 121.3(4) . . ?
C16 C11 Eu1 80.3(2) . . ?
C12 C11 Eu1 77.2(2) . . ?
C10 C11 Eu1 110.2(2) . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 Eu1 81.6(2) . . ?
C11 C12 Eu1 76.2(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
Eu1 C12 H12 113.0 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 Eu1 80.0(2) . . ?
C12 C13 Eu1 72.5(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
Eu1 C13 H13 118.3 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 Eu1 75.0(2) . . ?
C15 C14 Eu1 77.0(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
Eu1 C14 H14 118.6 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 Eu1 78.1(2) . . ?
C16 C15 Eu1 73.7(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
Eu1 C15 H15 119.4 . . ?
C15 C16 C11 120.9(4) . . ?
C15 C16 Eu1 81.0(2) . . ?
C11 C16 Eu1 73.6(2) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
Eu1 C16 H16 116.4 . . ?
C18 C17 C22 118.0(4) . . ?
C18 C17 C10 124.3(3) . . ?
C22 C17 C10 117.6(3) . . ?
C17 C18 C19 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 120.7(4) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C25 C23 C7 112.5(3) . . ?
C25 C23 C24 109.9(4) . . ?
C7 C23 C24 114.1(3) . . ?
C25 C23 H23 106.6 . . ?
C7 C23 H23 106.6 . . ?
C24 C23 H23 106.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C26 C27 114.2(3) . . ?
C32 C26 C9 116.6(3) . . ?
C27 C26 C9 109.4(3) . . ?
C32 C26 H26 105.2 . . ?
C27 C26 H26 105.2 . . ?
C9 C26 H26 105.2 . . ?
C31 C27 C28 118.3(4) . . ?
C31 C27 C26 122.4(4) . . ?
C28 C27 C26 119.3(4) . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 Eu1 92.2(2) . . ?
C27 C28 Eu1 104.3(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
Eu1 C28 H28 73.2 . . ?
C42 C29 C28 119.8(4) . . ?
C42 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C42 C30 C31 120.2(4) . . ?
C42 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C27 C31 C30 120.4(4) . . ?
C27 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C37 C32 C33 117.4(4) . . ?
C37 C32 C26 123.0(3) . . ?
C33 C32 C26 119.2(3) . . ?
C34 C33 C32 121.1(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.5(4) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 121.4(4) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
O1 C38 C39 107.9(4) . . ?
O1 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
O1 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
O1 C38 H39A 94(5) . . ?
C39 C38 H39A 47(5) . . ?
H38A C38 H39A 73.8 . . ?
H38B C38 H39A 152.4 . . ?
C38 C39 C40 105.0(6) . . ?
C38 C39 C40A 106.8(6) . . ?
C40 C39 C40A 43.3(6) . . ?
C38 C39 H39C 110.7 . . ?
C40 C39 H39C 110.7 . . ?
C40A C39 H39C 139.6 . . ?
C38 C39 H39D 110.7 . . ?
C40 C39 H39D 110.7 . . ?
C40A C39 H39D 70.0 . . ?
H39C C39 H39D 108.8 . . ?
C38 C39 H39A 63(6) . . ?
C40 C39 H39A 65(6) . . ?
C40A C39 H39A 102(6) . . ?
H39C C39 H39A 82.7 . . ?
H39D C39 H39A 168.4 . . ?
C38 C39 H39B 128(8) . . ?
C40 C39 H39B 125(8) . . ?
C40A C39 H39B 119(8) . . ?
H39C C39 H39B 42.0 . . ?
H39D C39 H39B 66.8 . . ?
H39A C39 H39B 125(10) . . ?
C39 C40 C41 100.1(7) . . ?
C39 C40 H39A 46(5) . . ?
C41 C40 H39A 95(5) . . ?
C39 C40 H40A 111.8 . . ?
C41 C40 H40A 111.8 . . ?
H39A C40 H40A 71.9 . . ?
C39 C40 H40B 111.8 . . ?
C41 C40 H40B 111.8 . . ?
H39A C40 H40B 149.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40A C41 101.4(6) . . ?
C39 C40A H40C 111.5 . . ?
C41 C40A H40C 111.5 . . ?
C39 C40A H40D 111.5 . . ?
C41 C40A H40D 111.5 . . ?
H40C C40A H40D 109.3 . . ?
O1 C41 C40A 105.1(5) . . ?
O1 C41 C40 104.0(5) . . ?
C40A C41 C40 41.2(5) . . ?
O1 C41 H41C 111.0 . . ?
C40A C41 H41C 72.6 . . ?
C40 C41 H41C 111.0 . . ?
O1 C41 H41D 111.0 . . ?
C40A C41 H41D 139.9 . . ?
C40 C41 H41D 111.0 . . ?
H41C C41 H41D 109.0 . . ?
O1 C41 H41A 107(6) . . ?
C40A C41 H41A 112(6) . . ?
C40 C41 H41A 144(6) . . ?
H41C C41 H41A 39.7 . . ?
H41D C41 H41A 74.7 . . ?
O1 C41 H41B 94(7) . . ?
C40A C41 H41B 124(8) . . ?
C40 C41 H41B 83(7) . . ?
H41C C41 H41B 145.6 . . ?
H41D C41 H41B 37.8 . . ?
H41A C41 H41B 112(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Eu1 I1 Eu1 175.62(7) . . . 2_655 ?
O1 Eu1 I1 Eu1 42.87(12) . . . 2_655 ?
C11 Eu1 I1 Eu1 -120.54(8) . . . 2_655 ?
C12 Eu1 I1 Eu1 -97.19(11) . . . 2_655 ?
C4 Eu1 I1 Eu1 168.79(7) . . . 2_655 ?
C28 Eu1 I1 Eu1 101.77(8) . . . 2_655 ?
C16 Eu1 I1 Eu1 -111.84(7) . . . 2_655 ?
C13 Eu1 I1 Eu1 -67.08(9) . . . 2_655 ?
C15 Eu1 I1 Eu1 -87.79(8) . . . 2_655 ?
C14 Eu1 I1 Eu1 -67.48(8) . . . 2_655 ?
I1 Eu1 I1 Eu1 0.0 2_655 . . 2_655 ?
N1 Eu1 O1 C41 -172.8(4) . . . . ?
C11 Eu1 O1 C41 119.5(4) . . . . ?
C12 Eu1 O1 C41 106.3(4) . . . . ?
C4 Eu1 O1 C41 -178.3(4) . . . . ?
C28 Eu1 O1 C41 -103.0(4) . . . . ?
C16 Eu1 O1 C41 105.5(4) . . . . ?
C13 Eu1 O1 C41 79.1(4) . . . . ?
C15 Eu1 O1 C41 77.2(4) . . . . ?
C14 Eu1 O1 C41 66.1(4) . . . . ?
I1 Eu1 O1 C41 -45.7(5) . . . . ?
I1 Eu1 O1 C41 -3.8(4) 2_655 . . . ?
N1 Eu1 O1 C38 13.9(3) . . . . ?
C11 Eu1 O1 C38 -53.9(3) . . . . ?
C12 Eu1 O1 C38 -67.0(3) . . . . ?
C4 Eu1 O1 C38 8.4(3) . . . . ?
C28 Eu1 O1 C38 83.6(3) . . . . ?
C16 Eu1 O1 C38 -67.9(3) . . . . ?
C13 Eu1 O1 C38 -94.3(3) . . . . ?
C15 Eu1 O1 C38 -96.2(3) . . . . ?
C14 Eu1 O1 C38 -107.2(3) . . . . ?
I1 Eu1 O1 C38 140.9(3) . . . . ?
I1 Eu1 O1 C38 -177.2(3) 2_655 . . . ?
C2 Si1 N1 C4 -130.5(3) . . . . ?
C1 Si1 N1 C4 -10.0(3) . . . . ?
C3 Si1 N1 C4 110.4(3) . . . . ?
C2 Si1 N1 Eu1 49.9(3) . . . . ?
C1 Si1 N1 Eu1 170.4(2) . . . . ?
C3 Si1 N1 Eu1 -69.2(3) . . . . ?
O1 Eu1 N1 C4 -12.2(2) . . . . ?
C11 Eu1 N1 C4 73.7(2) . . . . ?
C12 Eu1 N1 C4 57.7(2) . . . . ?
C28 Eu1 N1 C4 -88.5(2) . . . . ?
C16 Eu1 N1 C4 100.9(2) . . . . ?
C13 Eu1 N1 C4 67.2(2) . . . . ?
C15 Eu1 N1 C4 109.6(2) . . . . ?
C14 Eu1 N1 C4 94.6(2) . . . . ?
I1 Eu1 N1 C4 -166.2(2) . . . . ?
I1 Eu1 N1 C4 -151.35(19) 2_655 . . . ?
O1 Eu1 N1 Si1 167.4(2) . . . . ?
C11 Eu1 N1 Si1 -106.6(2) . . . . ?
C12 Eu1 N1 Si1 -122.6(2) . . . . ?
C4 Eu1 N1 Si1 179.7(4) . . . . ?
C28 Eu1 N1 Si1 91.2(2) . . . . ?
C16 Eu1 N1 Si1 -79.4(2) . . . . ?
C13 Eu1 N1 Si1 -113.1(2) . . . . ?
C15 Eu1 N1 Si1 -70.8(2) . . . . ?
C14 Eu1 N1 Si1 -85.8(2) . . . . ?
I1 Eu1 N1 Si1 13.5(2) . . . . ?
I1 Eu1 N1 Si1 28.3(4) 2_655 . . . ?
Si1 N1 C4 C5 96.3(4) . . . . ?
Eu1 N1 C4 C5 -84.0(3) . . . . ?
Si1 N1 C4 C9 -85.2(4) . . . . ?
Eu1 N1 C4 C9 94.5(3) . . . . ?
Si1 N1 C4 Eu1 -179.7(3) . . . . ?
O1 Eu1 C4 N1 168.8(2) . . . . ?
C11 Eu1 C4 N1 -93.8(2) . . . . ?
C12 Eu1 C4 N1 -119.0(2) . . . . ?
C28 Eu1 C4 N1 83.9(2) . . . . ?
C16 Eu1 C4 N1 -72.4(2) . . . . ?
C13 Eu1 C4 N1 -120.4(2) . . . . ?
C15 Eu1 C4 N1 -75.3(2) . . . . ?
C14 Eu1 C4 N1 -99.0(2) . . . . ?
I1 Eu1 C4 N1 15.2(2) . . . . ?
I1 Eu1 C4 N1 146.4(2) 2_655 . . . ?
N1 Eu1 C4 C5 117.7(3) . . . . ?
O1 Eu1 C4 C5 -73.5(2) . . . . ?
C11 Eu1 C4 C5 23.9(2) . . . . ?
C12 Eu1 C4 C5 -1.3(2) . . . . ?
C28 Eu1 C4 C5 -158.4(3) . . . . ?
C16 Eu1 C4 C5 45.3(2) . . . . ?
C13 Eu1 C4 C5 -2.7(3) . . . . ?
C15 Eu1 C4 C5 42.4(3) . . . . ?
C14 Eu1 C4 C5 18.7(3) . . . . ?
I1 Eu1 C4 C5 132.9(2) . . . . ?
I1 Eu1 C4 C5 -95.9(3) 2_655 . . . ?
N1 Eu1 C4 C9 -115.0(3) . . . . ?
O1 Eu1 C4 C9 53.7(3) . . . . ?
C11 Eu1 C4 C9 151.2(3) . . . . ?
C12 Eu1 C4 C9 125.9(3) . . . . ?
C28 Eu1 C4 C9 -31.1(3) . . . . ?
C16 Eu1 C4 C9 172.5(3) . . . . ?
C13 Eu1 C4 C9 124.6(3) . . . . ?
C15 Eu1 C4 C9 169.7(2) . . . . ?
C14 Eu1 C4 C9 146.0(2) . . . . ?
I1 Eu1 C4 C9 -99.8(2) . . . . ?
I1 Eu1 C4 C9 31.4(5) 2_655 . . . ?
N1 C4 C5 C6 175.6(3) . . . . ?
C9 C4 C5 C6 -2.9(5) . . . . ?
Eu1 C4 C5 C6 120.9(3) . . . . ?
N1 C4 C5 C10 -5.5(5) . . . . ?
C9 C4 C5 C10 176.0(3) . . . . ?
Eu1 C4 C5 C10 -60.3(3) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C10 C5 C6 C7 -178.8(3) . . . . ?
C5 C6 C7 C8 2.1(6) . . . . ?
C5 C6 C7 C23 -177.8(4) . . . . ?
C6 C7 C8 C9 -1.4(6) . . . . ?
C23 C7 C8 C9 178.5(4) . . . . ?
C7 C8 C9 C4 -1.4(6) . . . . ?
C7 C8 C9 C26 -179.1(3) . . . . ?
N1 C4 C9 C8 -174.9(3) . . . . ?
C5 C4 C9 C8 3.6(5) . . . . ?
Eu1 C4 C9 C8 -115.5(3) . . . . ?
N1 C4 C9 C26 2.9(5) . . . . ?
C5 C4 C9 C26 -178.6(3) . . . . ?
Eu1 C4 C9 C26 62.3(4) . . . . ?
C6 C5 C10 C11 -108.9(4) . . . . ?
C4 C5 C10 C11 72.2(4) . . . . ?
C6 C5 C10 C17 21.3(5) . . . . ?
C4 C5 C10 C17 -157.5(3) . . . . ?
C5 C10 C11 C16 -125.7(4) . . . . ?
C17 C10 C11 C16 105.0(4) . . . . ?
C5 C10 C11 C12 51.9(4) . . . . ?
C17 C10 C11 C12 -77.4(4) . . . . ?
C5 C10 C11 Eu1 -35.2(4) . . . . ?
C17 C10 C11 Eu1 -164.5(2) . . . . ?
N1 Eu1 C11 C16 96.2(2) . . . . ?
O1 Eu1 C11 C16 -150.8(2) . . . . ?
C12 Eu1 C11 C16 -121.9(4) . . . . ?
C4 Eu1 C11 C16 125.5(3) . . . . ?
C28 Eu1 C11 C16 122.1(2) . . . . ?
C13 Eu1 C11 C16 -92.1(3) . . . . ?
C15 Eu1 C11 C16 -29.0(2) . . . . ?
C14 Eu1 C11 C16 -60.4(2) . . . . ?
I1 Eu1 C11 C16 20.1(3) . . . . ?
I1 Eu1 C11 C16 -69.6(2) 2_655 . . . ?
N1 Eu1 C11 C12 -141.9(3) . . . . ?
O1 Eu1 C11 C12 -29.0(2) . . . . ?
C4 Eu1 C11 C12 -112.6(3) . . . . ?
C28 Eu1 C11 C12 -116.0(3) . . . . ?
C16 Eu1 C11 C12 121.9(4) . . . . ?
C13 Eu1 C11 C12 29.8(2) . . . . ?
C15 Eu1 C11 C12 92.9(3) . . . . ?
C14 Eu1 C11 C12 61.5(2) . . . . ?
I1 Eu1 C11 C12 142.0(2) . . . . ?
I1 Eu1 C11 C12 52.3(3) 2_655 . . . ?
N1 Eu1 C11 C10 -22.9(2) . . . . ?
O1 Eu1 C11 C10 90.0(3) . . . . ?
C12 Eu1 C11 C10 119.0(4) . . . . ?
C4 Eu1 C11 C10 6.3(2) . . . . ?
C28 Eu1 C11 C10 3.0(3) . . . . ?
C16 Eu1 C11 C10 -119.2(4) . . . . ?
C13 Eu1 C11 C10 148.8(3) . . . . ?
C15 Eu1 C11 C10 -148.1(3) . . . . ?
C14 Eu1 C11 C10 -179.6(3) . . . . ?
I1 Eu1 C11 C10 -99.1(2) . . . . ?
I1 Eu1 C11 C10 171.2(2) 2_655 . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
C10 C11 C12 C13 -177.3(3) . . . . ?
Eu1 C11 C12 C13 -71.2(3) . . . . ?
C16 C11 C12 Eu1 71.6(3) . . . . ?
C10 C11 C12 Eu1 -106.1(3) . . . . ?
N1 Eu1 C12 C13 159.7(3) . . . . ?
O1 Eu1 C12 C13 -85.6(3) . . . . ?
C11 Eu1 C12 C13 124.9(4) . . . . ?
C4 Eu1 C12 C13 -177.0(3) . . . . ?
C28 Eu1 C12 C13 -138.8(3) . . . . ?
C16 Eu1 C12 C13 93.4(3) . . . . ?
C15 Eu1 C12 C13 60.8(3) . . . . ?
C14 Eu1 C12 C13 28.8(2) . . . . ?
I1 Eu1 C12 C13 72.7(3) . . . . ?
I1 Eu1 C12 C13 -12.0(3) 2_655 . . . ?
N1 Eu1 C12 C11 34.8(2) . . . . ?
O1 Eu1 C12 C11 149.5(3) . . . . ?
C4 Eu1 C12 C11 58.1(2) . . . . ?
C28 Eu1 C12 C11 96.3(3) . . . . ?
C16 Eu1 C12 C11 -31.5(2) . . . . ?
C13 Eu1 C12 C11 -124.9(4) . . . . ?
C15 Eu1 C12 C11 -64.1(2) . . . . ?
C14 Eu1 C12 C11 -96.0(3) . . . . ?
I1 Eu1 C12 C11 -52.2(3) . . . . ?
I1 Eu1 C12 C11 -136.9(2) 2_655 . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
Eu1 C12 C13 C14 -66.9(3) . . . . ?
C11 C12 C13 Eu1 68.3(3) . . . . ?
N1 Eu1 C13 C14 103.9(3) . . . . ?
O1 Eu1 C13 C14 -148.0(3) . . . . ?
C11 Eu1 C13 C14 95.6(3) . . . . ?
C12 Eu1 C13 C14 126.1(4) . . . . ?
C4 Eu1 C13 C14 129.1(2) . . . . ?
C28 Eu1 C13 C14 -153.2(3) . . . . ?
C16 Eu1 C13 C14 61.8(3) . . . . ?
C15 Eu1 C13 C14 29.5(2) . . . . ?
I1 Eu1 C13 C14 -0.9(3) . . . . ?
I1 Eu1 C13 C14 -65.6(2) 2_655 . . . ?
N1 Eu1 C13 C12 -22.2(3) . . . . ?
O1 Eu1 C13 C12 85.8(3) . . . . ?
C11 Eu1 C13 C12 -30.6(2) . . . . ?
C4 Eu1 C13 C12 2.9(3) . . . . ?
C28 Eu1 C13 C12 80.7(4) . . . . ?
C16 Eu1 C13 C12 -64.3(3) . . . . ?
C15 Eu1 C13 C12 -96.6(3) . . . . ?
C14 Eu1 C13 C12 -126.1(4) . . . . ?
I1 Eu1 C13 C12 -127.1(2) . . . . ?
I1 Eu1 C13 C12 168.3(3) 2_655 . . . ?
C12 C13 C14 C15 -2.4(6) . . . . ?
Eu1 C13 C14 C15 -65.4(3) . . . . ?
C12 C13 C14 Eu1 63.0(3) . . . . ?
N1 Eu1 C14 C13 -87.8(3) . . . . ?
O1 Eu1 C14 C13 30.3(3) . . . . ?
C11 Eu1 C14 C13 -63.6(2) . . . . ?
C12 Eu1 C14 C13 -29.9(2) . . . . ?
C4 Eu1 C14 C13 -57.8(3) . . . . ?
C28 Eu1 C14 C13 107.5(6) . . . . ?
C16 Eu1 C14 C13 -96.5(3) . . . . ?
C15 Eu1 C14 C13 -125.6(4) . . . . ?
I1 Eu1 C14 C13 179.2(2) . . . . ?
I1 Eu1 C14 C13 108.3(3) 2_655 . . . ?
N1 Eu1 C14 C15 37.7(3) . . . . ?
O1 Eu1 C14 C15 155.8(2) . . . . ?
C11 Eu1 C14 C15 62.0(2) . . . . ?
C12 Eu1 C14 C15 95.7(3) . . . . ?
C4 Eu1 C14 C15 67.8(3) . . . . ?
C28 Eu1 C14 C15 -126.9(6) . . . . ?
C16 Eu1 C14 C15 29.0(2) . . . . ?
C13 Eu1 C14 C15 125.6(4) . . . . ?
I1 Eu1 C14 C15 -55.2(2) . . . . ?
I1 Eu1 C14 C15 -126.1(3) 2_655 . . . ?
C13 C14 C15 C16 1.5(6) . . . . ?
Eu1 C14 C15 C16 -62.8(3) . . . . ?
C13 C14 C15 Eu1 64.3(3) . . . . ?
N1 Eu1 C15 C14 -146.7(2) . . . . ?
O1 Eu1 C15 C14 -27.0(3) . . . . ?
C11 Eu1 C15 C14 -97.2(3) . . . . ?
C12 Eu1 C15 C14 -62.9(2) . . . . ?
C4 Eu1 C15 C14 -120.5(2) . . . . ?
C28 Eu1 C15 C14 153.5(3) . . . . ?
C16 Eu1 C15 C14 -127.1(4) . . . . ?
C13 Eu1 C15 C14 -29.6(2) . . . . ?
I1 Eu1 C15 C14 125.4(2) . . . . ?
I1 Eu1 C15 C14 49.9(2) 2_655 . . . ?
N1 Eu1 C15 C16 -19.6(3) . . . . ?
O1 Eu1 C15 C16 100.1(3) . . . . ?
C11 Eu1 C15 C16 29.9(2) . . . . ?
C12 Eu1 C15 C16 64.2(3) . . . . ?
C4 Eu1 C15 C16 6.6(3) . . . . ?
C28 Eu1 C15 C16 -79.4(4) . . . . ?
C13 Eu1 C15 C16 97.5(3) . . . . ?
C14 Eu1 C15 C16 127.1(4) . . . . ?
I1 Eu1 C15 C16 -107.5(3) . . . . ?
I1 Eu1 C15 C16 177.0(3) 2_655 . . . ?
C14 C15 C16 C11 0.3(6) . . . . ?
Eu1 C15 C16 C11 -64.7(3) . . . . ?
C14 C15 C16 Eu1 65.0(3) . . . . ?
C12 C11 C16 C15 -1.3(5) . . . . ?
C10 C11 C16 C15 176.4(3) . . . . ?
Eu1 C11 C16 C15 68.5(3) . . . . ?
C12 C11 C16 Eu1 -69.8(3) . . . . ?
C10 C11 C16 Eu1 107.9(3) . . . . ?
N1 Eu1 C16 C15 159.6(3) . . . . ?
O1 Eu1 C16 C15 -92.9(3) . . . . ?
C11 Eu1 C16 C15 -126.1(4) . . . . ?
C12 Eu1 C16 C15 -94.0(3) . . . . ?
C4 Eu1 C16 C15 -173.5(3) . . . . ?
C28 Eu1 C16 C15 143.6(3) . . . . ?
C13 Eu1 C16 C15 -60.6(3) . . . . ?
C14 Eu1 C16 C15 -28.5(2) . . . . ?
I1 Eu1 C16 C15 71.8(3) . . . . ?
I1 Eu1 C16 C15 -3.2(3) 2_655 . . . ?
N1 Eu1 C16 C11 -74.3(2) . . . . ?
O1 Eu1 C16 C11 33.2(3) . . . . ?
C12 Eu1 C16 C11 32.1(2) . . . . ?
C4 Eu1 C16 C11 -47.5(2) . . . . ?
C28 Eu1 C16 C11 -90.4(3) . . . . ?
C13 Eu1 C16 C11 65.5(2) . . . . ?
C15 Eu1 C16 C11 126.1(4) . . . . ?
C14 Eu1 C16 C11 97.5(3) . . . . ?
I1 Eu1 C16 C11 -162.2(2) . . . . ?
I1 Eu1 C16 C11 122.8(2) 2_655 . . . ?
C11 C10 C17 C18 21.6(5) . . . . ?
C5 C10 C17 C18 -107.0(4) . . . . ?
C11 C10 C17 C22 -159.8(4) . . . . ?
C5 C10 C17 C22 71.7(5) . . . . ?
C22 C17 C18 C19 -0.5(6) . . . . ?
C10 C17 C18 C19 178.2(4) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C18 C19 C20 C21 0.4(7) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C20 C21 C22 C17 -0.8(7) . . . . ?
C18 C17 C22 C21 1.0(6) . . . . ?
C10 C17 C22 C21 -177.8(4) . . . . ?
C6 C7 C23 C25 -122.7(4) . . . . ?
C8 C7 C23 C25 57.3(5) . . . . ?
C6 C7 C23 C24 3.3(6) . . . . ?
C8 C7 C23 C24 -176.7(4) . . . . ?
C8 C9 C26 C32 -43.2(5) . . . . ?
C4 C9 C26 C32 139.0(4) . . . . ?
C8 C9 C26 C27 88.2(4) . . . . ?
C4 C9 C26 C27 -89.5(4) . . . . ?
C32 C26 C27 C31 57.5(5) . . . . ?
C9 C26 C27 C31 -75.2(4) . . . . ?
C32 C26 C27 C28 -124.4(4) . . . . ?
C9 C26 C27 C28 102.8(4) . . . . ?
C31 C27 C28 C29 2.4(5) . . . . ?
C26 C27 C28 C29 -175.7(3) . . . . ?
C31 C27 C28 Eu1 103.9(3) . . . . ?
C26 C27 C28 Eu1 -74.2(3) . . . . ?
N1 Eu1 C28 C29 -176.0(3) . . . . ?
O1 Eu1 C28 C29 67.9(3) . . . . ?
C11 Eu1 C28 C29 159.1(3) . . . . ?
C12 Eu1 C28 C29 117.8(3) . . . . ?
C4 Eu1 C28 C29 156.1(3) . . . . ?
C16 Eu1 C28 C29 -160.1(3) . . . . ?
C13 Eu1 C28 C29 72.8(4) . . . . ?
C15 Eu1 C28 C29 -112.6(4) . . . . ?
C14 Eu1 C28 C29 -10.3(8) . . . . ?
I1 Eu1 C28 C29 -83.9(3) . . . . ?
I1 Eu1 C28 C29 -11.0(3) 2_655 . . . ?
N1 Eu1 C28 C27 61.1(3) . . . . ?
O1 Eu1 C28 C27 -55.0(3) . . . . ?
C11 Eu1 C28 C27 36.3(4) . . . . ?
C12 Eu1 C28 C27 -5.0(4) . . . . ?
C4 Eu1 C28 C27 33.2(3) . . . . ?
C16 Eu1 C28 C27 77.1(3) . . . . ?
C13 Eu1 C28 C27 -50.1(4) . . . . ?
C15 Eu1 C28 C27 124.5(3) . . . . ?
C14 Eu1 C28 C27 -133.1(6) . . . . ?
I1 Eu1 C28 C27 153.2(3) . . . . ?
I1 Eu1 C28 C27 -133.9(3) 2_655 . . . ?
C30 C42 C29 C28 -0.4(6) . . . . ?
C27 C28 C29 C42 -1.7(6) . . . . ?
Eu1 C28 C29 C42 -109.8(4) . . . . ?
C29 C42 C30 C31 1.7(6) . . . . ?
C28 C27 C31 C30 -1.1(6) . . . . ?
C26 C27 C31 C30 177.0(4) . . . . ?
C42 C30 C31 C27 -0.9(6) . . . . ?
C27 C26 C32 C37 -152.4(4) . . . . ?
C9 C26 C32 C37 -23.2(5) . . . . ?
C27 C26 C32 C33 35.5(5) . . . . ?
C9 C26 C32 C33 164.7(3) . . . . ?
C37 C32 C33 C34 -0.1(6) . . . . ?
C26 C32 C33 C34 172.5(4) . . . . ?
C32 C33 C34 C35 0.5(7) . . . . ?
C33 C34 C35 C36 0.1(7) . . . . ?
C34 C35 C36 C37 -1.2(7) . . . . ?
C35 C36 C37 C32 1.7(7) . . . . ?
C33 C32 C37 C36 -1.0(6) . . . . ?
C26 C32 C37 C36 -173.3(4) . . . . ?
C41 O1 C38 C39 4.8(6) . . . . ?
Eu1 O1 C38 C39 179.3(4) . . . . ?
O1 C38 C39 C40 -28.3(8) . . . . ?
O1 C38 C39 C40A 16.8(8) . . . . ?
C38 C39 C40 C41 37.8(9) . . . . ?
C40A C39 C40 C41 -60.8(8) . . . . ?
C38 C39 C40A C41 -30.0(10) . . . . ?
C40 C39 C40A C41 64.3(8) . . . . ?
C38 O1 C41 C40A -23.7(7) . . . . ?
Eu1 O1 C41 C40A 162.1(5) . . . . ?
C38 O1 C41 C40 18.9(7) . . . . ?
Eu1 O1 C41 C40 -155.3(5) . . . . ?
C39 C40A C41 O1 32.7(9) . . . . ?
C39 C40A C41 C40 -61.5(8) . . . . ?
C39 C40 C41 O1 -34.9(9) . . . . ?
C39 C40 C41 C40A 62.1(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.22
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.132

# start Validation Reply Form
_vrf_PLAT770_compound9           
;
PROBLEM: Suspect C-H Bond in CIF: C38 --H39A . 1.36 Ang.
RESPONSE: This is due to disorder of one methylene fragment
of the coordinated THF molecule over two sites. 
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 1845273'
_audit_update_record             
;
2018-05-25 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H64 Eu N O2 Si'
_chemical_formula_weight         1059.21

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'
Eu Eu -0.1578 3.6682 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.421(2)
_cell_length_b                   21.831(4)
_cell_length_c                   22.608(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.42(3)
_cell_angle_gamma                90.00
_cell_volume                     5134.2(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12242
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      27.94

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            89878
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.94
_reflns_number_total             12242
_reflns_number_gt                9403
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 1/2 molecule of benzene was refined in the asymmetric unit with its carbon
 atoms set as anisotropic.
 1isopropyl methyl group was found to be disordered over two sites. the carbon
 atoms of both sets were refined isotropically.
 The methylene groups of one THF molecule were found to be disordered over two sites
 and their carbon atoms refined anisotropically.
  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0680P)²+10.0076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12242
_refine_ls_number_parameters     648
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      6.125
_refine_ls_shift/su_max          0.000
_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
Eu1 Eu 0.21459(13) 0.70216(7) 0.22916(5) 0.0475(6) Uani 1 1 d . A .
Si1 Si 0.0594(7) 0.6924(3) 0.3534(3) 0.0390(15) Uani 1 1 d . A .
O1 O 0.381(2) 0.6535(10) 0.1646(10) 0.070(6) Uani 1 1 d D . .
N1 N 0.0676(18) 0.7453(10) 0.3001(8) 0.038(4) Uani 1 1 d . . .
C1 C -0.002(2) 0.7973(12) 0.2808(11) 0.041(5) Uani 1 1 d . A .
O2 O 0.4022(18) 0.7624(11) 0.2747(9) 0.060(5) Uani 1 1 d . . .
C2 C -0.025(3) 0.8069(12) 0.2183(12) 0.046(6) Uani 1 1 d . . .
C3 C -0.093(3) 0.8582(14) 0.1971(13) 0.058(7) Uani 1 1 d . A .
H3 H -0.1064 0.8634 0.1555 0.070 Uiso 1 1 calc R . .
C4 C -0.142(3) 0.9014(14) 0.2337(15) 0.066(9) Uani 1 1 d . . .
C5 C -0.116(3) 0.8937(14) 0.2937(14) 0.057(7) Uani 1 1 d . A .
H5 H -0.1472 0.9236 0.3198 0.068 Uiso 1 1 calc R . .
C6 C -0.046(2) 0.8441(12) 0.3182(11) 0.042(5) Uani 1 1 d . . .
C7 C 0.030(3) 0.7652(13) 0.1732(11) 0.049(6) Uani 1 1 d . A .
C8 C -0.027(3) 0.7064(14) 0.1624(12) 0.052(6) Uani 1 1 d . . .
C9 C 0.031(3) 0.6578(15) 0.1306(12) 0.058(7) Uani 1 1 d . A .
H9 H 0.1099 0.6650 0.1132 0.070 Uiso 1 1 calc R . .
C10 C -0.027(4) 0.6008(15) 0.1247(13) 0.063(8) Uani 1 1 d . . .
H10 H 0.0143 0.5702 0.1026 0.076 Uiso 1 1 calc R A .
C11 C -0.139(4) 0.5866(17) 0.1491(16) 0.073(10) Uani 1 1 d . A .
H11 H -0.1769 0.5472 0.1442 0.088 Uiso 1 1 calc R . .
C12 C -0.198(4) 0.6326(16) 0.1821(16) 0.069(9) Uani 1 1 d . . .
H12 H -0.2757 0.6241 0.2002 0.082 Uiso 1 1 calc R A .
C13 C -0.142(3) 0.6904(14) 0.1881(14) 0.057(7) Uani 1 1 d . A .
H13 H -0.1839 0.7204 0.2106 0.068 Uiso 1 1 calc R . .
C14 C 0.130(3) 0.7924(13) 0.1390(12) 0.051(6) Uani 1 1 d . . .
C15 C 0.156(3) 0.7757(15) 0.0799(12) 0.057(7) Uani 1 1 d . A .
H15 H 0.1059 0.7443 0.0607 0.068 Uiso 1 1 calc R . .
C16 C 0.251(3) 0.8039(15) 0.0495(14) 0.061(8) Uani 1 1 d . . .
H16 H 0.2639 0.7923 0.0098 0.073 Uiso 1 1 calc R A .
C17 C 0.327(3) 0.8486(15) 0.0763(14) 0.062(8) Uani 1 1 d . A .
H17 H 0.3938 0.8671 0.0556 0.075 Uiso 1 1 calc R . .
C18 C 0.307(3) 0.8663(15) 0.1331(14) 0.061(7) Uani 1 1 d . . .
H18 H 0.3588 0.8973 0.1516 0.073 Uiso 1 1 calc R A .
C19 C 0.210(3) 0.8391(14) 0.1638(13) 0.055(7) Uani 1 1 d . A .
H19 H 0.1978 0.8524 0.2030 0.066 Uiso 1 1 calc R . .
C20 C -0.009(2) 0.8450(12) 0.3842(11) 0.041(5) Uani 1 1 d . A .
H20 H 0.0029 0.8014 0.3970 0.050 Uiso 1 1 calc R . .
C21 C 0.120(2) 0.8770(12) 0.3976(10) 0.041(5) Uani 1 1 d . . .
C22 C 0.196(2) 0.8614(13) 0.4483(11) 0.044(5) Uani 1 1 d . A .
H22 H 0.1687 0.8297 0.4734 0.053 Uiso 1 1 calc R . .
C23 C 0.311(3) 0.8911(13) 0.4627(12) 0.048(6) Uani 1 1 d . . .
H23 H 0.3618 0.8797 0.4973 0.058 Uiso 1 1 calc R A .
C24 C 0.352(3) 0.9368(14) 0.4270(13) 0.053(6) Uani 1 1 d . A .
H24 H 0.4315 0.9569 0.4367 0.063 Uiso 1 1 calc R . .
C25 C 0.279(3) 0.9537(14) 0.3771(13) 0.052(6) Uani 1 1 d . . .
H25 H 0.3063 0.9862 0.3530 0.063 Uiso 1 1 calc R A .
C26 C 0.164(2) 0.9233(13) 0.3618(11) 0.047(6) Uani 1 1 d . A .
H26 H 0.1156 0.9343 0.3265 0.057 Uiso 1 1 calc R . .
C27 C -0.114(2) 0.8723(13) 0.4207(12) 0.046(6) Uani 1 1 d . . .
C28 C -0.220(3) 0.8367(15) 0.4323(13) 0.053(6) Uani 1 1 d . A .
H28 H -0.2250 0.7955 0.4188 0.064 Uiso 1 1 calc R . .
C29 C -0.319(3) 0.8611(17) 0.4636(14) 0.062(8) Uani 1 1 d . . .
H29 H -0.3919 0.8366 0.4705 0.074 Uiso 1 1 calc R A .
C30 C -0.313(3) 0.9196(16) 0.4845(14) 0.059(7) Uani 1 1 d . A .
H30 H -0.3801 0.9356 0.5064 0.071 Uiso 1 1 calc R . .
C31 C -0.207(3) 0.9557(16) 0.4733(14) 0.063(8) Uani 1 1 d . . .
H31 H -0.2025 0.9968 0.4870 0.076 Uiso 1 1 calc R A .
C32 C -0.109(3) 0.9314(14) 0.4421(14) 0.057(7) Uani 1 1 d . A .
H32 H -0.0358 0.9561 0.4353 0.068 Uiso 1 1 calc R . .
C33 C -0.106(3) 0.6655(12) 0.3710(11) 0.045(5) Uani 1 1 d . . .
C34 C -0.120(3) 0.6146(14) 0.4075(12) 0.052(6) Uani 1 1 d . A .
H34 H -0.0456 0.5933 0.4225 0.062 Uiso 1 1 calc R . .
C35 C -0.241(3) 0.5943(15) 0.4223(14) 0.063(8) Uani 1 1 d . . .
H35 H -0.2479 0.5596 0.4472 0.075 Uiso 1 1 calc R A .
C36 C -0.349(3) 0.6247(16) 0.4006(15) 0.062(8) Uani 1 1 d . A .
H36 H -0.4312 0.6115 0.4113 0.074 Uiso 1 1 calc R . .
C37 C -0.339(3) 0.6738(17) 0.3636(16) 0.064(8) Uani 1 1 d . . .
H37 H -0.4139 0.6944 0.3483 0.076 Uiso 1 1 calc R A .
C38 C -0.218(3) 0.6933(14) 0.3487(14) 0.054(7) Uani 1 1 d . A .
H38 H -0.2124 0.7270 0.3223 0.064 Uiso 1 1 calc R . .
C39 C 0.139(3) 0.6205(12) 0.3234(10) 0.044(5) Uani 1 1 d . . .
C40 C 0.068(3) 0.5855(14) 0.2813(13) 0.052(6) Uani 1 1 d . A .
H40 H -0.0147 0.5997 0.2673 0.063 Uiso 1 1 calc R . .
C41 C 0.113(3) 0.5311(14) 0.2593(14) 0.059(7) Uani 1 1 d . . .
H41 H 0.0612 0.5084 0.2310 0.071 Uiso 1 1 calc R A .
C42 C 0.231(4) 0.5100(15) 0.2781(13) 0.064(8) Uani 1 1 d . A .
H42 H 0.2619 0.4722 0.2634 0.077 Uiso 1 1 calc R . .
C43 C 0.307(4) 0.5434(19) 0.3184(15) 0.081(12) Uani 1 1 d . . .
H43 H 0.3903 0.5293 0.3307 0.097 Uiso 1 1 calc R A .
C44 C 0.260(3) 0.5983(17) 0.3411(14) 0.069(9) Uani 1 1 d . A .
H44 H 0.3126 0.6208 0.3693 0.083 Uiso 1 1 calc R . .
C45 C 0.153(3) 0.7069(12) 0.4270(11) 0.044(5) Uani 1 1 d . . .
C46 C 0.097(3) 0.7040(13) 0.4815(12) 0.050(6) Uani 1 1 d . A .
H46 H 0.0071 0.6961 0.4828 0.060 Uiso 1 1 calc R . .
C47 C 0.172(3) 0.7127(14) 0.5345(12) 0.058(7) Uani 1 1 d . . .
H47 H 0.1332 0.7112 0.5714 0.069 Uiso 1 1 calc R A .
C48 C 0.302(3) 0.7233(16) 0.5337(13) 0.062(8) Uani 1 1 d . A .
H48 H 0.3521 0.7291 0.5697 0.075 Uiso 1 1 calc R . .
C49 C 0.358(3) 0.7254(16) 0.4801(14) 0.059(7) Uani 1 1 d . . .
H49 H 0.4485 0.7319 0.4793 0.071 Uiso 1 1 calc R A .
C50 C 0.284(3) 0.7181(13) 0.4275(12) 0.051(6) Uani 1 1 d . A .
H50 H 0.3245 0.7207 0.3909 0.061 Uiso 1 1 calc R . .
C51 C 0.520(3) 0.767(2) 0.2429(19) 0.075(10) Uani 1 1 d . A .
H51A H 0.4990 0.7760 0.2005 0.090 Uiso 1 1 calc R . .
H51B H 0.5693 0.7286 0.2463 0.090 Uiso 1 1 calc R . .
C52 C 0.393(4) 0.8163(18) 0.3110(17) 0.076(10) Uani 1 1 d . A .
H52A H 0.4084 0.8056 0.3534 0.091 Uiso 1 1 calc R . .
H52B H 0.3059 0.8345 0.3053 0.091 Uiso 1 1 calc R . .
C53 C 0.491(3) 0.8599(18) 0.2925(18) 0.073(9) Uani 1 1 d . . .
H53A H 0.5248 0.8854 0.3262 0.088 Uiso 1 1 calc R A .
H53B H 0.4565 0.8870 0.2602 0.088 Uiso 1 1 calc R . .
C54 C 0.593(4) 0.818(2) 0.271(3) 0.100(16) Uani 1 1 d . A .
H54A H 0.6458 0.8393 0.2426 0.120 Uiso 1 1 calc R . .
H54B H 0.6500 0.8033 0.3050 0.120 Uiso 1 1 calc R . .
C55 C 0.440(7) 0.598(3) 0.180(3) 0.052(17) Uani 0.52(12) 1 d PD A 1
H55A H 0.3765 0.5680 0.1926 0.062 Uiso 0.52(12) 1 calc PR A 1
H55B H 0.5067 0.6040 0.2125 0.062 Uiso 0.52(12) 1 calc PR A 1
C55A C 0.394(14) 0.591(4) 0.154(6) 0.09(3) Uani 0.48(12) 1 d PD A 2
H55C H 0.3094 0.5717 0.1443 0.105 Uiso 0.48(12) 1 calc PR A 2
H55D H 0.4348 0.5701 0.1893 0.105 Uiso 0.48(12) 1 calc PR A 2
C56 C 0.500(10) 0.576(5) 0.125(4) 0.05(2) Uani 0.52(12) 1 d PD A 1
H56A H 0.4431 0.5473 0.1020 0.066 Uiso 0.52(12) 1 calc PR A 1
H56B H 0.5842 0.5562 0.1342 0.066 Uiso 0.52(12) 1 calc PR A 1
C56A C 0.478(13) 0.585(7) 0.103(6) 0.08(4) Uani 0.48(12) 1 d PD A 2
H56C H 0.4371 0.5559 0.0734 0.097 Uiso 0.48(12) 1 calc PR A 2
H56D H 0.5618 0.5672 0.1168 0.097 Uiso 0.48(12) 1 calc PR A 2
C57 C 0.517(7) 0.636(3) 0.090(3) 0.056(19) Uani 0.52(12) 1 d PD A 1
H57A H 0.6089 0.6434 0.0845 0.067 Uiso 0.52(12) 1 calc PR A 1
H57B H 0.4705 0.6334 0.0508 0.067 Uiso 0.52(12) 1 calc PR A 1
C57A C 0.500(18) 0.645(8) 0.073(10) 0.19(10) Uani 0.48(12) 1 d PDU A 2
H57C H 0.5853 0.6633 0.0834 0.234 Uiso 0.48(12) 1 calc PR A 2
H57D H 0.4836 0.6438 0.0290 0.234 Uiso 0.48(12) 1 calc PR A 2
C58 C 0.463(10) 0.688(4) 0.125(4) 0.08(3) Uani 0.52(12) 1 d PD A 1
H58A H 0.5316 0.7111 0.1479 0.098 Uiso 0.52(12) 1 calc PR A 1
H58B H 0.4120 0.7170 0.0993 0.098 Uiso 0.52(12) 1 calc PR A 1
C58A C 0.398(7) 0.672(3) 0.103(3) 0.053(19) Uani 0.48(12) 1 d PD A 2
H58C H 0.3167 0.6627 0.0797 0.064 Uiso 0.48(12) 1 calc PR A 2
H58D H 0.4097 0.7167 0.1025 0.064 Uiso 0.48(12) 1 calc PR A 2
C59 C -0.223(5) 0.9551(18) 0.209(2) 0.099(14) Uani 1 1 d DU A .
H59 H -0.2793 0.9625 0.2431 0.118 Uiso 1 1 calc R B 1
C60 C -0.320(3) 0.9409(17) 0.1616(16) 0.072(9) Uani 1 1 d . . .
H60A H -0.3651 0.9785 0.1493 0.108 Uiso 1 1 calc R A .
H60B H -0.3811 0.9111 0.1757 0.108 Uiso 1 1 calc R . .
H60C H -0.2770 0.9237 0.1279 0.108 Uiso 1 1 calc R . .
C61 C -0.154(8) 1.010(3) 0.209(4) 0.07(2) Uiso 0.58(15) 1 d PD A 1
H61A H -0.2137 1.0441 0.1985 0.107 Uiso 0.58(15) 1 calc PR A 1
H61B H -0.0889 1.0079 0.1797 0.107 Uiso 0.58(15) 1 calc PR A 1
H61C H -0.1129 1.0179 0.2483 0.107 Uiso 0.58(15) 1 calc PR A 1
C61A C -0.204(11) 1.014(3) 0.234(5) 0.07(3) Uiso 0.42(15) 1 d PD A 2
H61D H -0.1117 1.0223 0.2409 0.102 Uiso 0.42(15) 1 calc PR A 2
H61E H -0.2454 1.0170 0.2719 0.102 Uiso 0.42(15) 1 calc PR A 2
H61F H -0.2418 1.0451 0.2066 0.102 Uiso 0.42(15) 1 calc PR A 2
C62 C -0.563(7) 0.554(4) 0.520(3) 0.15(2) Uiso 1 1 d D . .
H62 H -0.5970 0.5904 0.5353 0.183 Uiso 1 1 calc R . .
C63 C -0.439(5) 0.533(2) 0.537(2) 0.094(13) Uiso 1 1 d D . .
H63 H -0.3959 0.5585 0.5653 0.113 Uiso 1 1 calc R . .
C64 C -0.364(7) 0.485(3) 0.522(3) 0.14(2) Uiso 1 1 d D . .
H64 H -0.2787 0.4776 0.5373 0.167 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 N1 2.469(19) . ?
Eu1 O2 2.53(2) . ?
Eu1 O1 2.56(2) . ?
Eu1 C7 2.63(3) . ?
Eu1 C8 2.86(3) . ?
Eu1 C39 2.92(2) . ?
Eu1 C14 2.93(3) . ?
Eu1 C9 3.01(3) . ?
Eu1 C40 3.23(3) . ?
Eu1 Si1 3.331(7) . ?
Si1 N1 1.68(2) . ?
Si1 C33 1.88(3) . ?
Si1 C45 1.90(3) . ?
Si1 C39 1.92(3) . ?
O1 C55 1.39(6) . ?
O1 C55A 1.40(8) . ?
O1 C58A 1.47(6) . ?
O1 C58 1.48(7) . ?
N1 C1 1.40(3) . ?
C1 C6 1.42(4) . ?
C1 C2 1.43(3) . ?
O2 C52 1.44(4) . ?
O2 C51 1.46(4) . ?
C2 C3 1.40(4) . ?
C2 C7 1.50(4) . ?
C3 C4 1.37(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(4) . ?
C4 C59 1.53(4) . ?
C5 C6 1.40(4) . ?
C5 H5 0.9500 . ?
C6 C20 1.52(3) . ?
C7 C8 1.43(4) . ?
C7 C14 1.46(4) . ?
C8 C13 1.41(5) . ?
C8 C9 1.43(4) . ?
C9 C10 1.38(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.36(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.41(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.39(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.41(4) . ?
C14 C15 1.43(4) . ?
C15 C16 1.38(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.38(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.37(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.39(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.52(3) . ?
C20 C27 1.53(3) . ?
C20 H20 1.0000 . ?
C21 C26 1.39(4) . ?
C21 C22 1.40(3) . ?
C22 C23 1.38(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.37(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.38(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.38(4) . ?
C27 C28 1.39(4) . ?
C28 C29 1.39(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.36(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.39(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.39(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.39(4) . ?
C33 C34 1.40(4) . ?
C34 C35 1.39(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.38(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.37(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.39(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.39(4) . ?
C39 C40 1.40(4) . ?
C40 C41 1.38(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.36(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.38(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.40(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.39(4) . ?
C45 C46 1.40(4) . ?
C46 C47 1.41(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.37(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.38(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.39(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C54 1.48(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.48(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.50(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.51(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55A C56A 1.50(10) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56 C57 1.54(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56A C57A 1.51(11) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C57 C58 1.51(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57A C58A 1.43(11) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C59 C61 1.41(7) . ?
C59 C61A 1.42(8) . ?
C59 C60 1.46(5) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C62 C63 1.41(7) . ?
C62 C64 1.45(9) 3_466 ?
C62 H62 0.9500 . ?
C63 C64 1.35(7) . ?
C63 H63 0.9500 . ?
C64 C62 1.45(9) 3_466 ?
C64 H64 0.9500 . ?

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
N1 Eu1 O2 91.8(7) . . ?
N1 Eu1 O1 174.2(7) . . ?
O2 Eu1 O1 85.1(8) . . ?
N1 Eu1 C7 69.4(7) . . ?
O2 Eu1 C7 116.8(8) . . ?
O1 Eu1 C7 116.4(8) . . ?
N1 Eu1 C8 76.6(7) . . ?
O2 Eu1 C8 146.6(8) . . ?
O1 Eu1 C8 108.5(8) . . ?
C7 Eu1 C8 29.8(9) . . ?
N1 Eu1 C39 63.5(7) . . ?
O2 Eu1 C39 104.8(7) . . ?
O1 Eu1 C39 112.5(7) . . ?
C7 Eu1 C39 116.7(8) . . ?
C8 Eu1 C39 97.9(8) . . ?
N1 Eu1 C14 91.3(8) . . ?
O2 Eu1 C14 97.3(8) . . ?
O1 Eu1 C14 93.9(8) . . ?
C7 Eu1 C14 29.9(9) . . ?
C8 Eu1 C14 52.6(9) . . ?
C39 Eu1 C14 146.5(8) . . ?
N1 Eu1 C9 102.1(8) . . ?
O2 Eu1 C9 155.9(8) . . ?
O1 Eu1 C9 82.4(9) . . ?
C7 Eu1 C9 52.9(8) . . ?
C8 Eu1 C9 28.1(8) . . ?
C39 Eu1 C9 99.0(8) . . ?
C14 Eu1 C9 63.2(8) . . ?
N1 Eu1 C40 74.8(7) . . ?
O2 Eu1 C40 129.4(7) . . ?
O1 Eu1 C40 103.4(7) . . ?
C7 Eu1 C40 103.8(9) . . ?
C8 Eu1 C40 78.3(8) . . ?
C39 Eu1 C40 25.7(7) . . ?
C14 Eu1 C40 130.9(8) . . ?
C9 Eu1 C40 73.9(8) . . ?
N1 Eu1 Si1 29.0(5) . . ?
O2 Eu1 Si1 95.3(5) . . ?
O1 Eu1 Si1 146.4(5) . . ?
C7 Eu1 Si1 93.5(6) . . ?
C8 Eu1 Si1 89.4(6) . . ?
C39 Eu1 Si1 35.0(5) . . ?
C14 Eu1 Si1 119.3(6) . . ?
C9 Eu1 Si1 106.5(7) . . ?
C40 Eu1 Si1 51.5(5) . . ?
N1 Si1 C33 116.9(11) . . ?
N1 Si1 C45 118.0(11) . . ?
C33 Si1 C45 107.1(12) . . ?
N1 Si1 C39 105.5(10) . . ?
C33 Si1 C39 103.9(12) . . ?
C45 Si1 C39 103.6(11) . . ?
N1 Si1 Eu1 45.6(7) . . ?
C33 Si1 Eu1 133.9(8) . . ?
C45 Si1 Eu1 118.5(9) . . ?
C39 Si1 Eu1 60.7(8) . . ?
C55 O1 C55A 31(5) . . ?
C55 O1 C58A 113(4) . . ?
C55A O1 C58A 95(6) . . ?
C55 O1 C58 109(5) . . ?
C55A O1 C58 109(5) . . ?
C58A O1 C58 35(4) . . ?
C55 O1 Eu1 122(3) . . ?
C55A O1 Eu1 126(4) . . ?
C58A O1 Eu1 124(3) . . ?
C58 O1 Eu1 124(3) . . ?
C1 N1 Si1 137.3(17) . . ?
C1 N1 Eu1 115.8(15) . . ?
Si1 N1 Eu1 105.4(10) . . ?
N1 C1 C6 125(2) . . ?
N1 C1 C2 119(2) . . ?
C6 C1 C2 116(2) . . ?
C52 O2 C51 108(3) . . ?
C52 O2 Eu1 125(2) . . ?
C51 O2 Eu1 119(2) . . ?
C3 C2 C1 120(3) . . ?
C3 C2 C7 117(2) . . ?
C1 C2 C7 122(2) . . ?
C4 C3 C2 123(3) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 117(3) . . ?
C3 C4 C59 122(3) . . ?
C5 C4 C59 121(3) . . ?
C4 C5 C6 123(3) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 120(2) . . ?
C5 C6 C20 118(2) . . ?
C1 C6 C20 121(2) . . ?
C8 C7 C14 125(3) . . ?
C8 C7 C2 119(3) . . ?
C14 C7 C2 115(2) . . ?
C8 C7 Eu1 84.1(17) . . ?
C14 C7 Eu1 86.6(16) . . ?
C2 C7 Eu1 106.6(16) . . ?
C13 C8 C7 121(3) . . ?
C13 C8 C9 115(3) . . ?
C7 C8 C9 125(3) . . ?
C13 C8 Eu1 121.3(19) . . ?
C7 C8 Eu1 66.1(15) . . ?
C9 C8 Eu1 81.8(17) . . ?
C10 C9 C8 121(3) . . ?
C10 C9 Eu1 128(2) . . ?
C8 C9 Eu1 70.1(16) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
Eu1 C9 H9 73.9 . . ?
C11 C10 C9 123(3) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 C11 C12 118(3) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C13 C12 C11 120(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 123(3) . . ?
C12 C13 H13 118.5 . . ?
C8 C13 H13 118.5 . . ?
C19 C14 C15 115(3) . . ?
C19 C14 C7 121(3) . . ?
C15 C14 C7 125(3) . . ?
C19 C14 Eu1 93.6(17) . . ?
C15 C14 Eu1 114.5(19) . . ?
C7 C14 Eu1 63.5(14) . . ?
C16 C15 C14 122(3) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C17 C16 C15 121(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 123(3) . . ?
C18 C19 H19 118.7 . . ?
C14 C19 H19 118.7 . . ?
C6 C20 C21 112(2) . . ?
C6 C20 C27 112(2) . . ?
C21 C20 C27 111(2) . . ?
C6 C20 H20 106.9 . . ?
C21 C20 H20 106.9 . . ?
C27 C20 H20 106.9 . . ?
C26 C21 C22 117(2) . . ?
C26 C21 C20 122(2) . . ?
C22 C21 C20 120(2) . . ?
C23 C22 C21 121(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 120(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 121(2) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C32 C27 C28 118(3) . . ?
C32 C27 C20 123(2) . . ?
C28 C27 C20 119(2) . . ?
C27 C28 C29 120(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 121(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 120(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C27 C32 C31 122(3) . . ?
C27 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C38 C33 C34 116(3) . . ?
C38 C33 Si1 123(2) . . ?
C34 C33 Si1 120(2) . . ?
C35 C34 C33 122(3) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C36 C35 C34 120(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C35 120(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C33 122(3) . . ?
C37 C38 H38 118.8 . . ?
C33 C38 H38 118.8 . . ?
C44 C39 C40 116(3) . . ?
C44 C39 Si1 126(2) . . ?
C40 C39 Si1 118(2) . . ?
C44 C39 Eu1 98(2) . . ?
C40 C39 Eu1 89.6(16) . . ?
Si1 C39 Eu1 84.3(9) . . ?
C41 C40 C39 123(3) . . ?
C41 C40 Eu1 112(2) . . ?
C39 C40 Eu1 64.8(15) . . ?
C41 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
Eu1 C40 H40 93.5 . . ?
C42 C41 C40 120(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 121(3) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C50 C45 C46 118(2) . . ?
C50 C45 Si1 119(2) . . ?
C46 C45 Si1 123(2) . . ?
C45 C46 C47 120(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 121(3) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119(3) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C48 C49 C50 120(3) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C45 121(3) . . ?
C49 C50 H50 119.3 . . ?
C45 C50 H50 119.3 . . ?
O2 C51 C54 106(3) . . ?
O2 C51 H51A 110.6 . . ?
C54 C51 H51A 110.6 . . ?
O2 C51 H51B 110.6 . . ?
C54 C51 H51B 110.6 . . ?
H51A C51 H51B 108.8 . . ?
O2 C52 C53 107(3) . . ?
O2 C52 H52A 110.3 . . ?
C53 C52 H52A 110.3 . . ?
O2 C52 H52B 110.3 . . ?
C53 C52 H52B 110.3 . . ?
H52A C52 H52B 108.6 . . ?
C52 C53 C54 102(3) . . ?
C52 C53 H53A 111.3 . . ?
C54 C53 H53A 111.3 . . ?
C52 C53 H53B 111.3 . . ?
C54 C53 H53B 111.3 . . ?
H53A C53 H53B 109.2 . . ?
C51 C54 C53 104(3) . . ?
C51 C54 H54A 111.0 . . ?
C53 C54 H54A 111.0 . . ?
C51 C54 H54B 111.0 . . ?
C53 C54 H54B 111.0 . . ?
H54A C54 H54B 109.0 . . ?
O1 C55 C56 106(5) . . ?
O1 C55 H55A 110.6 . . ?
C56 C55 H55A 110.6 . . ?
O1 C55 H55B 110.6 . . ?
C56 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
O1 C55A C56A 107(8) . . ?
O1 C55A H55C 110.4 . . ?
C56A C55A H55C 110.4 . . ?
O1 C55A H55D 110.4 . . ?
C56A C55A H55D 110.4 . . ?
H55C C55A H55D 108.6 . . ?
C55 C56 C57 102(7) . . ?
C55 C56 H56A 111.3 . . ?
C57 C56 H56A 111.3 . . ?
C55 C56 H56B 111.3 . . ?
C57 C56 H56B 111.3 . . ?
H56A C56 H56B 109.2 . . ?
C55A C56A C57A 113(10) . . ?
C55A C56A H56C 109.1 . . ?
C57A C56A H56C 109.1 . . ?
C55A C56A H56D 109.1 . . ?
C57A C56A H56D 109.1 . . ?
H56C C56A H56D 107.8 . . ?
C58 C57 C56 109(5) . . ?
C58 C57 H57A 109.9 . . ?
C56 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
C56 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
C58A C57A C56A 90(10) . . ?
C58A C57A H57C 113.6 . . ?
C56A C57A H57C 113.6 . . ?
C58A C57A H57D 113.6 . . ?
C56A C57A H57D 113.6 . . ?
H57C C57A H57D 110.9 . . ?
O1 C58 C57 100(5) . . ?
O1 C58 H58A 111.8 . . ?
C57 C58 H58A 111.8 . . ?
O1 C58 H58B 111.8 . . ?
C57 C58 H58B 111.8 . . ?
H58A C58 H58B 109.5 . . ?
C57A C58A O1 119(9) . . ?
C57A C58A H58C 107.6 . . ?
O1 C58A H58C 107.6 . . ?
C57A C58A H58D 107.6 . . ?
O1 C58A H58D 107.6 . . ?
H58C C58A H58D 107.0 . . ?
C61 C59 C61A 33(4) . . ?
C61 C59 C60 120(4) . . ?
C61A C59 C60 124(5) . . ?
C61 C59 C4 113(4) . . ?
C61A C59 C4 120(5) . . ?
C60 C59 C4 116(3) . . ?
C61 C59 H59 100.8 . . ?
C61A C59 H59 68.2 . . ?
C60 C59 H59 100.8 . . ?
C4 C59 H59 100.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
C59 C61A H61D 109.5 . . ?
C59 C61A H61E 109.5 . . ?
H61D C61A H61E 109.5 . . ?
C59 C61A H61F 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C63 C62 C64 115(6) . 3_466 ?
C63 C62 H62 122.5 . . ?
C64 C62 H62 122.5 3_466 . ?
C64 C63 C62 136(6) . . ?
C64 C63 H63 111.9 . . ?
C62 C63 H63 111.9 . . ?
C63 C64 C62 109(6) . 3_466 ?
C63 C64 H64 125.6 . . ?
C62 C64 H64 125.6 3_466 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Eu1 Si1 N1 84.2(11) . . . . ?
O1 Eu1 Si1 N1 173.4(14) . . . . ?
C7 Eu1 Si1 N1 -33.1(11) . . . . ?
C8 Eu1 Si1 N1 -62.7(11) . . . . ?
C39 Eu1 Si1 N1 -167.4(13) . . . . ?
C14 Eu1 Si1 N1 -17.2(12) . . . . ?
C9 Eu1 Si1 N1 -85.4(12) . . . . ?
C40 Eu1 Si1 N1 -138.1(12) . . . . ?
N1 Eu1 Si1 C33 86.4(16) . . . . ?
O2 Eu1 Si1 C33 170.6(14) . . . . ?
O1 Eu1 Si1 C33 -100.2(17) . . . . ?
C7 Eu1 Si1 C33 53.3(14) . . . . ?
C8 Eu1 Si1 C33 23.8(14) . . . . ?
C39 Eu1 Si1 C33 -80.9(15) . . . . ?
C14 Eu1 Si1 C33 69.2(14) . . . . ?
C9 Eu1 Si1 C33 1.1(14) . . . . ?
C40 Eu1 Si1 C33 -51.6(14) . . . . ?
N1 Eu1 Si1 C45 -102.5(13) . . . . ?
O2 Eu1 Si1 C45 -18.3(11) . . . . ?
O1 Eu1 Si1 C45 70.9(15) . . . . ?
C7 Eu1 Si1 C45 -135.6(11) . . . . ?
C8 Eu1 Si1 C45 -165.1(11) . . . . ?
C39 Eu1 Si1 C45 90.2(13) . . . . ?
C14 Eu1 Si1 C45 -119.7(11) . . . . ?
C9 Eu1 Si1 C45 172.2(11) . . . . ?
C40 Eu1 Si1 C45 119.5(12) . . . . ?
N1 Eu1 Si1 C39 167.4(13) . . . . ?
O2 Eu1 Si1 C39 -108.4(10) . . . . ?
O1 Eu1 Si1 C39 -19.3(14) . . . . ?
C7 Eu1 Si1 C39 134.2(11) . . . . ?
C8 Eu1 Si1 C39 104.7(11) . . . . ?
C14 Eu1 Si1 C39 150.2(11) . . . . ?
C9 Eu1 Si1 C39 82.0(11) . . . . ?
C40 Eu1 Si1 C39 29.3(11) . . . . ?
N1 Eu1 O1 C55 37(10) . . . . ?
O2 Eu1 O1 C55 95(4) . . . . ?
C7 Eu1 O1 C55 -147(4) . . . . ?
C8 Eu1 O1 C55 -116(4) . . . . ?
C39 Eu1 O1 C55 -9(5) . . . . ?
C14 Eu1 O1 C55 -168(4) . . . . ?
C9 Eu1 O1 C55 -106(4) . . . . ?
C40 Eu1 O1 C55 -34(5) . . . . ?
Si1 Eu1 O1 C55 3(5) . . . . ?
N1 Eu1 O1 C55A 74(12) . . . . ?
O2 Eu1 O1 C55A 132(9) . . . . ?
C7 Eu1 O1 C55A -110(9) . . . . ?
C8 Eu1 O1 C55A -79(9) . . . . ?
C39 Eu1 O1 C55A 28(9) . . . . ?
C14 Eu1 O1 C55A -131(9) . . . . ?
C9 Eu1 O1 C55A -68(9) . . . . ?
C40 Eu1 O1 C55A 3(9) . . . . ?
Si1 Eu1 O1 C55A 40(9) . . . . ?
N1 Eu1 O1 C58A -159(7) . . . . ?
O2 Eu1 O1 C58A -101(4) . . . . ?
C7 Eu1 O1 C58A 17(4) . . . . ?
C8 Eu1 O1 C58A 48(4) . . . . ?
C39 Eu1 O1 C58A 155(4) . . . . ?
C14 Eu1 O1 C58A -4(4) . . . . ?
C9 Eu1 O1 C58A 58(4) . . . . ?
C40 Eu1 O1 C58A 130(4) . . . . ?
Si1 Eu1 O1 C58A 167(4) . . . . ?
N1 Eu1 O1 C58 -116(9) . . . . ?
O2 Eu1 O1 C58 -58(6) . . . . ?
C7 Eu1 O1 C58 59(6) . . . . ?
C8 Eu1 O1 C58 91(6) . . . . ?
C39 Eu1 O1 C58 -162(6) . . . . ?
C14 Eu1 O1 C58 39(6) . . . . ?
C9 Eu1 O1 C58 101(6) . . . . ?
C40 Eu1 O1 C58 173(6) . . . . ?
Si1 Eu1 O1 C58 -150(6) . . . . ?
C33 Si1 N1 C1 38(3) . . . . ?
C45 Si1 N1 C1 -92(3) . . . . ?
C39 Si1 N1 C1 153(2) . . . . ?
Eu1 Si1 N1 C1 164(3) . . . . ?
C33 Si1 N1 Eu1 -126.2(10) . . . . ?
C45 Si1 N1 Eu1 103.6(12) . . . . ?
C39 Si1 N1 Eu1 -11.4(12) . . . . ?
O2 Eu1 N1 C1 94.1(17) . . . . ?
O1 Eu1 N1 C1 152(7) . . . . ?
C7 Eu1 N1 C1 -23.9(16) . . . . ?
C8 Eu1 N1 C1 -54.2(17) . . . . ?
C39 Eu1 N1 C1 -160.2(18) . . . . ?
C14 Eu1 N1 C1 -3.2(17) . . . . ?
C9 Eu1 N1 C1 -66.1(17) . . . . ?
C40 Eu1 N1 C1 -135.4(17) . . . . ?
Si1 Eu1 N1 C1 -168(2) . . . . ?
O2 Eu1 N1 Si1 -97.6(10) . . . . ?
O1 Eu1 N1 Si1 -40(8) . . . . ?
C7 Eu1 N1 Si1 144.3(12) . . . . ?
C8 Eu1 N1 Si1 114.1(11) . . . . ?
C39 Eu1 N1 Si1 8.0(9) . . . . ?
C14 Eu1 N1 Si1 165.0(10) . . . . ?
C9 Eu1 N1 Si1 102.1(10) . . . . ?
C40 Eu1 N1 Si1 32.8(9) . . . . ?
Si1 N1 C1 C6 45(4) . . . . ?
Eu1 N1 C1 C6 -151(2) . . . . ?
Si1 N1 C1 C2 -139(2) . . . . ?
Eu1 N1 C1 C2 25(3) . . . . ?
N1 Eu1 O2 C52 -20(3) . . . . ?
O1 Eu1 O2 C52 165(3) . . . . ?
C7 Eu1 O2 C52 48(3) . . . . ?
C8 Eu1 O2 C52 48(3) . . . . ?
C39 Eu1 O2 C52 -83(3) . . . . ?
C14 Eu1 O2 C52 72(3) . . . . ?
C9 Eu1 O2 C52 106(3) . . . . ?
C40 Eu1 O2 C52 -92(3) . . . . ?
Si1 Eu1 O2 C52 -49(3) . . . . ?
N1 Eu1 O2 C51 -166(2) . . . . ?
O1 Eu1 O2 C51 18(2) . . . . ?
C7 Eu1 O2 C51 -99(2) . . . . ?
C8 Eu1 O2 C51 -98(3) . . . . ?
C39 Eu1 O2 C51 131(2) . . . . ?
C14 Eu1 O2 C51 -75(2) . . . . ?
C9 Eu1 O2 C51 -40(3) . . . . ?
C40 Eu1 O2 C51 122(2) . . . . ?
Si1 Eu1 O2 C51 165(2) . . . . ?
N1 C1 C2 C3 -180(3) . . . . ?
C6 C1 C2 C3 -3(4) . . . . ?
N1 C1 C2 C7 -4(4) . . . . ?
C6 C1 C2 C7 173(2) . . . . ?
C1 C2 C3 C4 0(5) . . . . ?
C7 C2 C3 C4 -177(3) . . . . ?
C2 C3 C4 C5 3(5) . . . . ?
C2 C3 C4 C59 -176(3) . . . . ?
C3 C4 C5 C6 -2(5) . . . . ?
C59 C4 C5 C6 178(3) . . . . ?
C4 C5 C6 C1 -2(5) . . . . ?
C4 C5 C6 C20 172(3) . . . . ?
N1 C1 C6 C5 -179(3) . . . . ?
C2 C1 C6 C5 4(4) . . . . ?
N1 C1 C6 C20 7(4) . . . . ?
C2 C1 C6 C20 -169(2) . . . . ?
C3 C2 C7 C8 -108(3) . . . . ?
C1 C2 C7 C8 76(3) . . . . ?
C3 C2 C7 C14 65(3) . . . . ?
C1 C2 C7 C14 -111(3) . . . . ?
C3 C2 C7 Eu1 159(2) . . . . ?
C1 C2 C7 Eu1 -17(3) . . . . ?
N1 Eu1 C7 C8 -99.2(17) . . . . ?
O2 Eu1 C7 C8 179.5(15) . . . . ?
O1 Eu1 C7 C8 81.2(18) . . . . ?
C39 Eu1 C7 C8 -55.4(18) . . . . ?
C14 Eu1 C7 C8 126(2) . . . . ?
C9 Eu1 C7 C8 25.3(16) . . . . ?
C40 Eu1 C7 C8 -31.6(18) . . . . ?
Si1 Eu1 C7 C8 -82.7(16) . . . . ?
N1 Eu1 C7 C14 134.8(17) . . . . ?
O2 Eu1 C7 C14 53.6(17) . . . . ?
O1 Eu1 C7 C14 -44.7(18) . . . . ?
C8 Eu1 C7 C14 -126(2) . . . . ?
C39 Eu1 C7 C14 178.6(15) . . . . ?
C9 Eu1 C7 C14 -100.6(18) . . . . ?
C40 Eu1 C7 C14 -157.6(15) . . . . ?
Si1 Eu1 C7 C14 151.3(15) . . . . ?
N1 Eu1 C7 C2 19.6(17) . . . . ?
O2 Eu1 C7 C2 -62(2) . . . . ?
O1 Eu1 C7 C2 -159.9(17) . . . . ?
C8 Eu1 C7 C2 119(3) . . . . ?
C39 Eu1 C7 C2 63(2) . . . . ?
C14 Eu1 C7 C2 -115(3) . . . . ?
C9 Eu1 C7 C2 144(2) . . . . ?
C40 Eu1 C7 C2 87.2(19) . . . . ?
Si1 Eu1 C7 C2 36.1(18) . . . . ?
C14 C7 C8 C13 -165(3) . . . . ?
C2 C7 C8 C13 8(4) . . . . ?
Eu1 C7 C8 C13 113(2) . . . . ?
C14 C7 C8 C9 21(4) . . . . ?
C2 C7 C8 C9 -166(2) . . . . ?
Eu1 C7 C8 C9 -60(3) . . . . ?
C14 C7 C8 Eu1 82(3) . . . . ?
C2 C7 C8 Eu1 -106(2) . . . . ?
N1 Eu1 C8 C13 -41(2) . . . . ?
O2 Eu1 C8 C13 -113(2) . . . . ?
O1 Eu1 C8 C13 137(2) . . . . ?
C7 Eu1 C8 C13 -112(3) . . . . ?
C39 Eu1 C8 C13 20(2) . . . . ?
C14 Eu1 C8 C13 -143(3) . . . . ?
C9 Eu1 C8 C13 114(3) . . . . ?
C40 Eu1 C8 C13 36(2) . . . . ?
Si1 Eu1 C8 C13 -14(2) . . . . ?
N1 Eu1 C8 C7 71.7(17) . . . . ?
O2 Eu1 C8 C7 -1(2) . . . . ?
O1 Eu1 C8 C7 -110.9(17) . . . . ?
C39 Eu1 C8 C7 132.0(17) . . . . ?
C14 Eu1 C8 C7 -30.5(16) . . . . ?
C9 Eu1 C8 C7 -134(3) . . . . ?
C40 Eu1 C8 C7 148.7(18) . . . . ?
Si1 Eu1 C8 C7 98.0(16) . . . . ?
N1 Eu1 C8 C9 -154.6(19) . . . . ?
O2 Eu1 C8 C9 132.9(18) . . . . ?
O1 Eu1 C8 C9 23(2) . . . . ?
C7 Eu1 C8 C9 134(3) . . . . ?
C39 Eu1 C8 C9 -94.3(18) . . . . ?
C14 Eu1 C8 C9 103(2) . . . . ?
C40 Eu1 C8 C9 -77.7(18) . . . . ?
Si1 Eu1 C8 C9 -128.3(18) . . . . ?
C13 C8 C9 C10 2(4) . . . . ?
C7 C8 C9 C10 176(3) . . . . ?
Eu1 C8 C9 C10 123(3) . . . . ?
C13 C8 C9 Eu1 -121(2) . . . . ?
C7 C8 C9 Eu1 53(2) . . . . ?
N1 Eu1 C9 C10 -90(3) . . . . ?
O2 Eu1 C9 C10 146(3) . . . . ?
O1 Eu1 C9 C10 87(3) . . . . ?
C7 Eu1 C9 C10 -142(3) . . . . ?
C8 Eu1 C9 C10 -115(4) . . . . ?
C39 Eu1 C9 C10 -25(3) . . . . ?
C14 Eu1 C9 C10 -175(3) . . . . ?
C40 Eu1 C9 C10 -20(3) . . . . ?
Si1 Eu1 C9 C10 -60(3) . . . . ?
N1 Eu1 C9 C8 25.3(19) . . . . ?
O2 Eu1 C9 C8 -99(3) . . . . ?
O1 Eu1 C9 C8 -158.3(19) . . . . ?
C7 Eu1 C9 C8 -26.8(17) . . . . ?
C39 Eu1 C9 C8 89.9(18) . . . . ?
C14 Eu1 C9 C8 -60.1(18) . . . . ?
C40 Eu1 C9 C8 95.3(19) . . . . ?
Si1 Eu1 C9 C8 54.9(18) . . . . ?
C8 C9 C10 C11 -1(5) . . . . ?
Eu1 C9 C10 C11 87(4) . . . . ?
C9 C10 C11 C12 0(5) . . . . ?
C10 C11 C12 C13 1(5) . . . . ?
C11 C12 C13 C8 0(5) . . . . ?
C7 C8 C13 C12 -176(3) . . . . ?
C9 C8 C13 C12 -2(4) . . . . ?
Eu1 C8 C13 C12 -97(3) . . . . ?
C8 C7 C14 C19 -158(3) . . . . ?
C2 C7 C14 C19 29(4) . . . . ?
Eu1 C7 C14 C19 -78(3) . . . . ?
C8 C7 C14 C15 22(4) . . . . ?
C2 C7 C14 C15 -151(3) . . . . ?
Eu1 C7 C14 C15 103(3) . . . . ?
C8 C7 C14 Eu1 -80(3) . . . . ?
C2 C7 C14 Eu1 107(2) . . . . ?
N1 Eu1 C14 C19 80.9(19) . . . . ?
O2 Eu1 C14 C19 -11.1(19) . . . . ?
O1 Eu1 C14 C19 -96.7(19) . . . . ?
C7 Eu1 C14 C19 122(3) . . . . ?
C8 Eu1 C14 C19 153(2) . . . . ?
C39 Eu1 C14 C19 120(2) . . . . ?
C9 Eu1 C14 C19 -176(2) . . . . ?
C40 Eu1 C14 C19 151.8(17) . . . . ?
Si1 Eu1 C14 C19 89.1(19) . . . . ?
N1 Eu1 C14 C15 -160(2) . . . . ?
O2 Eu1 C14 C15 108(2) . . . . ?
O1 Eu1 C14 C15 22(2) . . . . ?
C7 Eu1 C14 C15 -118(3) . . . . ?
C8 Eu1 C14 C15 -88(2) . . . . ?
C39 Eu1 C14 C15 -121(2) . . . . ?
C9 Eu1 C14 C15 -57(2) . . . . ?
C40 Eu1 C14 C15 -89(2) . . . . ?
Si1 Eu1 C14 C15 -152(2) . . . . ?
N1 Eu1 C14 C7 -41.6(16) . . . . ?
O2 Eu1 C14 C7 -133.6(16) . . . . ?
O1 Eu1 C14 C7 140.8(16) . . . . ?
C8 Eu1 C14 C7 30.4(15) . . . . ?
C39 Eu1 C14 C7 -2(2) . . . . ?
C9 Eu1 C14 C7 61.3(16) . . . . ?
C40 Eu1 C14 C7 29(2) . . . . ?
Si1 Eu1 C14 C7 -33.4(17) . . . . ?
C19 C14 C15 C16 -1(4) . . . . ?
C7 C14 C15 C16 179(3) . . . . ?
Eu1 C14 C15 C16 -107(3) . . . . ?
C14 C15 C16 C17 2(5) . . . . ?
C15 C16 C17 C18 -1(5) . . . . ?
C16 C17 C18 C19 0(5) . . . . ?
C17 C18 C19 C14 0(5) . . . . ?
C15 C14 C19 C18 0(4) . . . . ?
C7 C14 C19 C18 180(3) . . . . ?
Eu1 C14 C19 C18 119(3) . . . . ?
C5 C6 C20 C21 -88(3) . . . . ?
C1 C6 C20 C21 86(3) . . . . ?
C5 C6 C20 C27 38(3) . . . . ?
C1 C6 C20 C27 -148(2) . . . . ?
C6 C20 C21 C26 29(3) . . . . ?
C27 C20 C21 C26 -98(3) . . . . ?
C6 C20 C21 C22 -153(2) . . . . ?
C27 C20 C21 C22 80(3) . . . . ?
C26 C21 C22 C23 0(4) . . . . ?
C20 C21 C22 C23 -178(2) . . . . ?
C21 C22 C23 C24 0(4) . . . . ?
C22 C23 C24 C25 1(4) . . . . ?
C23 C24 C25 C26 -2(5) . . . . ?
C22 C21 C26 C25 -2(4) . . . . ?
C20 C21 C26 C25 177(2) . . . . ?
C24 C25 C26 C21 2(4) . . . . ?
C6 C20 C27 C32 -101(3) . . . . ?
C21 C20 C27 C32 25(4) . . . . ?
C6 C20 C27 C28 78(3) . . . . ?
C21 C20 C27 C28 -156(2) . . . . ?
C32 C27 C28 C29 1(4) . . . . ?
C20 C27 C28 C29 -178(3) . . . . ?
C27 C28 C29 C30 -1(5) . . . . ?
C28 C29 C30 C31 1(5) . . . . ?
C29 C30 C31 C32 -1(5) . . . . ?
C28 C27 C32 C31 -1(5) . . . . ?
C20 C27 C32 C31 178(3) . . . . ?
C30 C31 C32 C27 1(5) . . . . ?
N1 Si1 C33 C38 -10(3) . . . . ?
C45 Si1 C33 C38 125(2) . . . . ?
C39 Si1 C33 C38 -126(2) . . . . ?
Eu1 Si1 C33 C38 -63(3) . . . . ?
N1 Si1 C33 C34 169(2) . . . . ?
C45 Si1 C33 C34 -56(2) . . . . ?
C39 Si1 C33 C34 54(2) . . . . ?
Eu1 Si1 C33 C34 116(2) . . . . ?
C38 C33 C34 C35 -2(4) . . . . ?
Si1 C33 C34 C35 179(2) . . . . ?
C33 C34 C35 C36 0(4) . . . . ?
C34 C35 C36 C37 1(5) . . . . ?
C35 C36 C37 C38 -1(5) . . . . ?
C36 C37 C38 C33 -1(5) . . . . ?
C34 C33 C38 C37 3(4) . . . . ?
Si1 C33 C38 C37 -178(2) . . . . ?
N1 Si1 C39 C44 105(3) . . . . ?
C33 Si1 C39 C44 -131(3) . . . . ?
C45 Si1 C39 C44 -19(3) . . . . ?
Eu1 Si1 C39 C44 96(3) . . . . ?
N1 Si1 C39 C40 -77(2) . . . . ?
C33 Si1 C39 C40 46(2) . . . . ?
C45 Si1 C39 C40 158(2) . . . . ?
Eu1 Si1 C39 C40 -87(2) . . . . ?
N1 Si1 C39 Eu1 9.3(10) . . . . ?
C33 Si1 C39 Eu1 132.9(9) . . . . ?
C45 Si1 C39 Eu1 -115.3(10) . . . . ?
N1 Eu1 C39 C44 -132(2) . . . . ?
O2 Eu1 C39 C44 -47.9(19) . . . . ?
O1 Eu1 C39 C44 43(2) . . . . ?
C7 Eu1 C39 C44 -178.8(18) . . . . ?
C8 Eu1 C39 C44 156.8(18) . . . . ?
C14 Eu1 C39 C44 -177.6(17) . . . . ?
C9 Eu1 C39 C44 128.4(19) . . . . ?
C40 Eu1 C39 C44 116(3) . . . . ?
Si1 Eu1 C39 C44 -126(2) . . . . ?
N1 Eu1 C39 C40 111.1(18) . . . . ?
O2 Eu1 C39 C40 -164.4(16) . . . . ?
O1 Eu1 C39 C40 -73.5(18) . . . . ?
C7 Eu1 C39 C40 64.7(18) . . . . ?
C8 Eu1 C39 C40 40.3(18) . . . . ?
C14 Eu1 C39 C40 66(2) . . . . ?
C9 Eu1 C39 C40 11.9(18) . . . . ?
Si1 Eu1 C39 C40 118(2) . . . . ?
N1 Eu1 C39 Si1 -6.8(7) . . . . ?
O2 Eu1 C39 Si1 77.8(9) . . . . ?
O1 Eu1 C39 Si1 168.6(9) . . . . ?
C7 Eu1 C39 Si1 -53.2(11) . . . . ?
C8 Eu1 C39 Si1 -77.5(10) . . . . ?
C14 Eu1 C39 Si1 -51.9(17) . . . . ?
C9 Eu1 C39 Si1 -106.0(10) . . . . ?
C40 Eu1 C39 Si1 -118(2) . . . . ?
C44 C39 C40 C41 1(4) . . . . ?
Si1 C39 C40 C41 -176(2) . . . . ?
Eu1 C39 C40 C41 101(3) . . . . ?
C44 C39 C40 Eu1 -99(3) . . . . ?
Si1 C39 C40 Eu1 83.3(16) . . . . ?
N1 Eu1 C40 C41 -177(2) . . . . ?
O2 Eu1 C40 C41 -97(2) . . . . ?
O1 Eu1 C40 C41 -2(2) . . . . ?
C7 Eu1 C40 C41 119(2) . . . . ?
C8 Eu1 C40 C41 104(2) . . . . ?
C39 Eu1 C40 C41 -117(3) . . . . ?
C14 Eu1 C40 C41 105(2) . . . . ?
C9 Eu1 C40 C41 75(2) . . . . ?
Si1 Eu1 C40 C41 -157(3) . . . . ?
N1 Eu1 C40 C39 -59.9(16) . . . . ?
O2 Eu1 C40 C39 20(2) . . . . ?
O1 Eu1 C40 C39 114.4(17) . . . . ?
C7 Eu1 C40 C39 -123.7(17) . . . . ?
C8 Eu1 C40 C39 -139.1(18) . . . . ?
C14 Eu1 C40 C39 -138.2(16) . . . . ?
C9 Eu1 C40 C39 -167.7(18) . . . . ?
Si1 Eu1 C40 C39 -40.3(14) . . . . ?
C39 C40 C41 C42 -1(5) . . . . ?
Eu1 C40 C41 C42 72(3) . . . . ?
C40 C41 C42 C43 -1(5) . . . . ?
C41 C42 C43 C44 2(6) . . . . ?
C40 C39 C44 C43 -1(5) . . . . ?
Si1 C39 C44 C43 177(3) . . . . ?
Eu1 C39 C44 C43 -94(4) . . . . ?
C42 C43 C44 C39 -1(6) . . . . ?
N1 Si1 C45 C50 -55(3) . . . . ?
C33 Si1 C45 C50 170(2) . . . . ?
C39 Si1 C45 C50 61(2) . . . . ?
Eu1 Si1 C45 C50 -3(3) . . . . ?
N1 Si1 C45 C46 128(2) . . . . ?
C33 Si1 C45 C46 -7(3) . . . . ?
C39 Si1 C45 C46 -116(2) . . . . ?
Eu1 Si1 C45 C46 179.9(19) . . . . ?
C50 C45 C46 C47 0(4) . . . . ?
Si1 C45 C46 C47 177(2) . . . . ?
C45 C46 C47 C48 -1(5) . . . . ?
C46 C47 C48 C49 0(5) . . . . ?
C47 C48 C49 C50 1(5) . . . . ?
C48 C49 C50 C45 -2(5) . . . . ?
C46 C45 C50 C49 1(4) . . . . ?
Si1 C45 C50 C49 -176(2) . . . . ?
C52 O2 C51 C54 12(4) . . . . ?
Eu1 O2 C51 C54 164(3) . . . . ?
C51 O2 C52 C53 11(4) . . . . ?
Eu1 O2 C52 C53 -139(3) . . . . ?
O2 C52 C53 C54 -29(4) . . . . ?
O2 C51 C54 C53 -30(4) . . . . ?
C52 C53 C54 C51 36(5) . . . . ?
C55A O1 C55 C56 57(11) . . . . ?
C58A O1 C55 C56 -1(8) . . . . ?
C58 O1 C55 C56 -39(9) . . . . ?
Eu1 O1 C55 C56 165(5) . . . . ?
C55 O1 C55A C56A -101(15) . . . . ?
C58A O1 C55A C56A 28(10) . . . . ?
C58 O1 C55A C56A -5(13) . . . . ?
Eu1 O1 C55A C56A 166(6) . . . . ?
O1 C55 C56 C57 24(8) . . . . ?
O1 C55A C56A C57A -10(18) . . . . ?
C55 C56 C57 C58 -2(9) . . . . ?
C55A C56A C57A C58A -14(17) . . . . ?
C55 O1 C58 C57 36(9) . . . . ?
C55A O1 C58 C57 3(12) . . . . ?
C58A O1 C58 C57 -67(8) . . . . ?
Eu1 O1 C58 C57 -168(4) . . . . ?
C56 C57 C58 O1 -19(10) . . . . ?
C56A C57A C58A O1 37(16) . . . . ?
C55 O1 C58A C57A -20(14) . . . . ?
C55A O1 C58A C57A -46(14) . . . . ?
C58 O1 C58A C57A 71(12) . . . . ?
Eu1 O1 C58A C57A 175(11) . . . . ?
C3 C4 C59 C61 -103(6) . . . . ?
C5 C4 C59 C61 78(7) . . . . ?
C3 C4 C59 C61A -139(7) . . . . ?
C5 C4 C59 C61A 42(9) . . . . ?
C3 C4 C59 C60 43(6) . . . . ?
C5 C4 C59 C60 -137(4) . . . . ?
C64 C62 C63 C64 2(12) 3_466 . . . ?
C62 C63 C64 C62 -2(12) . . . 3_466 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.94
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.545
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.098

# start Validation Reply Form
_vrf_PLAT412_compound2           
;
PROBLEM: Short Intra XH3 .. XHn H59 ..H61E 1.39 Ang.
RESPONSE: This is due to disorder in one isopropyl group
 One isopropyl methyl group was found to be disordered over two sites. the carbon
 atoms of both sets were refined isotropically.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound8
_database_code_depnum_ccdc_archive 'CCDC 1845276'
_audit_update_record             
;
2018-05-25 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H80 N2 Si2 Yb'
_chemical_formula_weight         1250.64

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'
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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   16.442(3)
_cell_length_b                   21.321(4)
_cell_length_c                   19.126(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.47(3)
_cell_angle_gamma                90.00
_cell_volume                     6150(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13249
_cell_measurement_theta_min      1.39
_cell_measurement_theta_max      27.00

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71090
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92209
_diffrn_reflns_av_R_equivalents  0.1516
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         27.00
_reflns_number_total             13249
_reflns_number_gt                8913
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 A methyl group of one isopropyl substituent was found to be disordered over
 two sites. The carbon atom of the major occupancy site was refined anisotropically
 while that of the minor occupancy site was refined isotropically.
 The largest residual electron density peak (2.71 e-/ang.3) was located close to Yb(1). 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0501P)²+32.7475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00124(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13249
_refine_ls_number_parameters     747
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_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 0.439785(19) 0.294340(16) 0.210943(17) 0.04015(12) Uani 1 1 d . . .
Si1 Si 0.20528(12) 0.30695(8) 0.13289(10) 0.0342(4) Uani 1 1 d . . .
N1 N 0.3018(3) 0.3255(2) 0.2074(3) 0.0318(11) Uani 1 1 d . . .
C1 C 0.1129(4) 0.2895(4) 0.1640(4) 0.0437(16) Uani 1 1 d . . .
H1A H 0.0939 0.3285 0.1802 0.066 Uiso 1 1 calc R . .
H1B H 0.1338 0.2599 0.2067 0.066 Uiso 1 1 calc R . .
H1C H 0.0629 0.2711 0.1214 0.066 Uiso 1 1 calc R . .
Si2 Si 0.41577(12) 0.35693(9) 0.02075(11) 0.0361(4) Uani 1 1 d . . .
N2 N 0.4649(3) 0.3125(2) 0.1011(3) 0.0327(12) Uani 1 1 d . . .
C2 C 0.1583(5) 0.3652(4) 0.0541(4) 0.0476(18) Uani 1 1 d . . .
H2A H 0.1118 0.3452 0.0101 0.071 Uiso 1 1 calc R . .
H2B H 0.2054 0.3805 0.0393 0.071 Uiso 1 1 calc R . .
H2C H 0.1330 0.4006 0.0714 0.071 Uiso 1 1 calc R . .
C3 C 0.2302(5) 0.2360(4) 0.0874(4) 0.0487(18) Uani 1 1 d . . .
H3A H 0.1771 0.2238 0.0430 0.073 Uiso 1 1 calc R . .
H3B H 0.2482 0.2014 0.1242 0.073 Uiso 1 1 calc R . .
H3C H 0.2783 0.2456 0.0712 0.073 Uiso 1 1 calc R . .
C4 C 0.3047(4) 0.3478(3) 0.2781(4) 0.0371(15) Uani 1 1 d . . .
C5 C 0.2931(5) 0.4121(3) 0.2916(4) 0.0396(15) Uani 1 1 d . . .
C6 C 0.3050(5) 0.4304(4) 0.3650(5) 0.054(2) Uani 1 1 d . . .
H6 H 0.2974 0.4736 0.3733 0.064 Uiso 1 1 calc R . .
C7 C 0.3271(5) 0.3906(4) 0.4261(4) 0.054(2) Uani 1 1 d D B .
C8 C 0.3348(5) 0.3280(4) 0.4123(4) 0.0485(18) Uani 1 1 d . . .
H8 H 0.3481 0.2990 0.4531 0.058 Uiso 1 1 calc R . .
C9 C 0.3240(4) 0.3057(3) 0.3412(4) 0.0408(16) Uani 1 1 d . . .
C10 C 0.3304(5) 0.2353(4) 0.3280(4) 0.0432(16) Uani 1 1 d . . .
H10 H 0.2803 0.2246 0.2787 0.052 Uiso 1 1 calc R . .
C11 C 0.4161(5) 0.2182(3) 0.3195(4) 0.0404(16) Uani 1 1 d . . .
C12 C 0.4964(5) 0.2477(4) 0.3633(4) 0.0503(19) Uani 1 1 d . . .
H12 H 0.4987 0.2771 0.4014 0.060 Uiso 1 1 calc R . .
C13 C 0.5727(5) 0.2346(5) 0.3517(5) 0.060(2) Uani 1 1 d . . .
H13 H 0.6265 0.2552 0.3820 0.072 Uiso 1 1 calc R . .
C14 C 0.5720(5) 0.1924(4) 0.2972(5) 0.059(2) Uani 1 1 d . . .
H14 H 0.6241 0.1852 0.2882 0.070 Uiso 1 1 calc R . .
C15 C 0.4947(5) 0.1605(4) 0.2557(5) 0.053(2) Uani 1 1 d . . .
H15 H 0.4941 0.1302 0.2191 0.064 Uiso 1 1 calc R . .
C16 C 0.4169(5) 0.1724(4) 0.2673(5) 0.0485(18) Uani 1 1 d . . .
H16 H 0.3645 0.1493 0.2395 0.058 Uiso 1 1 calc R . .
C17 C 0.3197(6) 0.1945(4) 0.3898(5) 0.054(2) Uani 1 1 d . . .
C18 C 0.3894(8) 0.1775(5) 0.4566(5) 0.071(3) Uani 1 1 d . . .
H18 H 0.4481 0.1899 0.4653 0.086 Uiso 1 1 calc R . .
C19 C 0.3732(10) 0.1418(5) 0.5113(6) 0.091(4) Uani 1 1 d . . .
H19 H 0.4209 0.1299 0.5572 0.109 Uiso 1 1 calc R . .
C20 C 0.2906(9) 0.1248(6) 0.4986(7) 0.093(3) Uani 1 1 d U . .
H20 H 0.2807 0.1018 0.5370 0.112 Uiso 1 1 calc R . .
C21 C 0.2203(8) 0.1385(6) 0.4337(7) 0.092(3) Uani 1 1 d U . .
H21 H 0.1626 0.1241 0.4257 0.110 Uiso 1 1 calc R . .
C22 C 0.2351(7) 0.1754(4) 0.3772(6) 0.070(3) Uani 1 1 d . . .
H22 H 0.1867 0.1867 0.3314 0.083 Uiso 1 1 calc R . .
C23 C 0.3432(7) 0.4148(6) 0.5056(5) 0.086(3) Uani 1 1 d D . .
H23 H 0.3683 0.3756 0.5348 0.103 Uiso 1 1 calc R A 1
C24 C 0.2631(8) 0.4184(7) 0.5196(6) 0.101(4) Uani 1 1 d D B .
H24A H 0.2780 0.4316 0.5724 0.151 Uiso 1 1 calc R . .
H24B H 0.2346 0.3771 0.5113 0.151 Uiso 1 1 calc R . .
H24C H 0.2224 0.4489 0.4847 0.151 Uiso 1 1 calc R . .
C25 C 0.4237(13) 0.4537(13) 0.5360(11) 0.114(9) Uani 0.76(4) 1 d PD B 1
H25A H 0.4115 0.4948 0.5110 0.171 Uiso 0.76(4) 1 calc PR B 1
H25B H 0.4714 0.4330 0.5262 0.171 Uiso 0.76(4) 1 calc PR B 1
H25C H 0.4419 0.4592 0.5910 0.171 Uiso 0.76(4) 1 calc PR B 1
C25A C 0.4353(17) 0.414(3) 0.565(2) 0.074(16) Uiso 0.24(4) 1 d PD B 2
H25D H 0.4363 0.4335 0.6120 0.111 Uiso 0.24(4) 1 calc PR B 2
H25E H 0.4749 0.4365 0.5473 0.111 Uiso 0.24(4) 1 calc PR B 2
H25F H 0.4554 0.3700 0.5765 0.111 Uiso 0.24(4) 1 calc PR B 2
C26 C 0.2668(5) 0.4601(3) 0.2271(4) 0.0421(16) Uani 1 1 d . . .
H26 H 0.2768 0.4396 0.1841 0.050 Uiso 1 1 calc R . .
C27 C 0.1690(5) 0.4782(3) 0.1962(4) 0.0442(17) Uani 1 1 d . . .
C28 C 0.1105(5) 0.4591(4) 0.2266(4) 0.0473(17) Uani 1 1 d . . .
H28 H 0.1310 0.4330 0.2705 0.057 Uiso 1 1 calc R . .
C29 C 0.0214(5) 0.4771(4) 0.1947(5) 0.055(2) Uani 1 1 d . . .
H29 H -0.0180 0.4632 0.2168 0.066 Uiso 1 1 calc R . .
C30 C -0.0092(5) 0.5149(4) 0.1313(5) 0.054(2) Uani 1 1 d . . .
H30 H -0.0696 0.5274 0.1094 0.065 Uiso 1 1 calc R . .
C31 C 0.0480(6) 0.5342(4) 0.1000(5) 0.061(2) Uani 1 1 d . . .
H31 H 0.0268 0.5599 0.0558 0.073 Uiso 1 1 calc R . .
C32 C 0.1353(6) 0.5173(4) 0.1315(5) 0.058(2) Uani 1 1 d . . .
H32 H 0.1741 0.5321 0.1093 0.069 Uiso 1 1 calc R . .
C33 C 0.3250(5) 0.5184(3) 0.2482(5) 0.053(2) Uani 1 1 d . . .
C34 C 0.3137(5) 0.5660(4) 0.2931(5) 0.058(2) Uani 1 1 d . . .
H34 H 0.2664 0.5641 0.3097 0.069 Uiso 1 1 calc R . .
C35 C 0.3723(6) 0.6168(4) 0.3137(7) 0.078(3) Uani 1 1 d . . .
H35 H 0.3650 0.6489 0.3452 0.094 Uiso 1 1 calc R . .
C36 C 0.4401(7) 0.6212(5) 0.2893(8) 0.099(4) Uani 1 1 d . . .
H36 H 0.4808 0.6551 0.3055 0.118 Uiso 1 1 calc R . .
C37 C 0.4487(7) 0.5756(5) 0.2410(7) 0.084(3) Uani 1 1 d U . .
H37 H 0.4936 0.5792 0.2218 0.101 Uiso 1 1 calc R . .
C38 C 0.3911(6) 0.5246(4) 0.2207(7) 0.073(3) Uani 1 1 d . . .
H38 H 0.3971 0.4935 0.1875 0.088 Uiso 1 1 calc R . .
C39 C 0.3785(5) 0.4336(4) 0.0457(5) 0.055(2) Uani 1 1 d . . .
H39A H 0.3414 0.4259 0.0742 0.082 Uiso 1 1 calc R . .
H39B H 0.3442 0.4567 -0.0011 0.082 Uiso 1 1 calc R . .
H39C H 0.4305 0.4584 0.0771 0.082 Uiso 1 1 calc R . .
C40 C 0.4932(5) 0.3741(4) -0.0265(4) 0.0491(18) Uani 1 1 d . . .
H40A H 0.5462 0.3952 0.0096 0.074 Uiso 1 1 calc R . .
H40B H 0.4636 0.4013 -0.0707 0.074 Uiso 1 1 calc R . .
H40C H 0.5105 0.3347 -0.0433 0.074 Uiso 1 1 calc R . .
C41 C 0.3148(5) 0.3193(4) -0.0521(4) 0.0493(18) Uani 1 1 d . . .
H41A H 0.3320 0.2811 -0.0713 0.074 Uiso 1 1 calc R . .
H41B H 0.2864 0.3485 -0.0945 0.074 Uiso 1 1 calc R . .
H41C H 0.2732 0.3086 -0.0289 0.074 Uiso 1 1 calc R . .
C42 C 0.5515(4) 0.2881(3) 0.1232(4) 0.0371(14) Uani 1 1 d . . .
C43 C 0.5688(4) 0.2304(3) 0.0951(4) 0.0383(15) Uani 1 1 d . . .
C44 C 0.6548(5) 0.2063(4) 0.1231(5) 0.0496(18) Uani 1 1 d . . .
H44 H 0.6643 0.1669 0.1043 0.059 Uiso 1 1 calc R . .
C45 C 0.7265(5) 0.2366(4) 0.1764(5) 0.0511(19) Uani 1 1 d . . .
C46 C 0.7102(5) 0.2931(4) 0.2029(4) 0.0515(18) Uani 1 1 d . . .
H46 H 0.7586 0.3147 0.2402 0.062 Uiso 1 1 calc R . .
C47 C 0.6255(4) 0.3206(3) 0.1777(4) 0.0419(16) Uani 1 1 d . . .
C48 C 0.6128(4) 0.3858(4) 0.2051(4) 0.0468(17) Uani 1 1 d . . .
H48 H 0.5534 0.4008 0.1685 0.056 Uiso 1 1 calc R . .
C49 C 0.6080(5) 0.3834(4) 0.2826(4) 0.0499(18) Uani 1 1 d . . .
C50 C 0.6815(5) 0.3700(5) 0.3482(5) 0.069(3) Uani 1 1 d . . .
H50 H 0.7350 0.3579 0.3442 0.083 Uiso 1 1 calc R . .
C51 C 0.6791(7) 0.3739(6) 0.4194(6) 0.087(3) Uani 1 1 d . . .
H51 H 0.7311 0.3653 0.4635 0.104 Uiso 1 1 calc R . .
C52 C 0.6019(7) 0.3901(6) 0.4266(6) 0.083(3) Uani 1 1 d . . .
H52 H 0.6000 0.3921 0.4756 0.099 Uiso 1 1 calc R . .
C53 C 0.5279(6) 0.4033(5) 0.3629(6) 0.077(3) Uani 1 1 d . . .
H53 H 0.4741 0.4141 0.3673 0.093 Uiso 1 1 calc R . .
C54 C 0.5314(5) 0.4010(5) 0.2916(5) 0.065(2) Uani 1 1 d . . .
H54 H 0.4800 0.4117 0.2478 0.078 Uiso 1 1 calc R . .
C55 C 0.6804(5) 0.4359(4) 0.2046(4) 0.0481(18) Uani 1 1 d . . .
C56 C 0.7011(7) 0.4852(5) 0.2542(6) 0.075(3) Uani 1 1 d . . .
H56 H 0.6759 0.4879 0.2910 0.089 Uiso 1 1 calc R . .
C57 C 0.7588(8) 0.5311(5) 0.2509(7) 0.090(3) Uani 1 1 d . . .
H57 H 0.7718 0.5658 0.2849 0.108 Uiso 1 1 calc R . .
C58 C 0.7969(6) 0.5276(4) 0.2004(6) 0.073(3) Uani 1 1 d . . .
H58 H 0.8379 0.5588 0.1998 0.088 Uiso 1 1 calc R . .
C59 C 0.7763(6) 0.4795(5) 0.1506(5) 0.067(2) Uani 1 1 d . . .
H59 H 0.8014 0.4773 0.1138 0.080 Uiso 1 1 calc R . .
C60 C 0.7177(5) 0.4324(4) 0.1532(5) 0.054(2) Uani 1 1 d . . .
H60 H 0.7043 0.3981 0.1188 0.065 Uiso 1 1 calc R . .
C61 C 0.8199(5) 0.2121(4) 0.1977(6) 0.066(2) Uani 1 1 d . . .
H61 H 0.8120 0.1703 0.1722 0.079 Uiso 1 1 calc R . .
C62 C 0.8686(7) 0.1997(6) 0.2759(6) 0.087(3) Uani 1 1 d . . .
H62A H 0.8666 0.2364 0.3059 0.130 Uiso 1 1 calc R . .
H62B H 0.9303 0.1904 0.2848 0.130 Uiso 1 1 calc R . .
H62C H 0.8427 0.1635 0.2912 0.130 Uiso 1 1 calc R . .
C63 C 0.8664(5) 0.2513(4) 0.1602(5) 0.060(2) Uani 1 1 d . . .
H63A H 0.8357 0.2477 0.1047 0.091 Uiso 1 1 calc R . .
H63B H 0.9277 0.2366 0.1760 0.091 Uiso 1 1 calc R . .
H63C H 0.8665 0.2952 0.1753 0.091 Uiso 1 1 calc R . .
C64 C 0.4942(4) 0.1943(3) 0.0332(4) 0.0389(15) Uani 1 1 d . . .
H64 H 0.4395 0.2203 0.0203 0.047 Uiso 1 1 calc R . .
C65 C 0.4746(5) 0.1310(3) 0.0619(4) 0.0422(16) Uani 1 1 d . . .
C66 C 0.3990(6) 0.1226(4) 0.0738(6) 0.063(2) Uani 1 1 d . . .
H66 H 0.3605 0.1573 0.0677 0.076 Uiso 1 1 calc R . .
C67 C 0.3765(7) 0.0640(5) 0.0948(6) 0.075(3) Uani 1 1 d . . .
H67 H 0.3224 0.0585 0.1009 0.090 Uiso 1 1 calc R . .
C68 C 0.4339(8) 0.0157(5) 0.1063(5) 0.074(3) Uani 1 1 d . . .
H68 H 0.4209 -0.0239 0.1222 0.088 Uiso 1 1 calc R . .
C69 C 0.5089(7) 0.0234(4) 0.0955(6) 0.074(3) Uani 1 1 d . . .
H69 H 0.5488 -0.0108 0.1041 0.088 Uiso 1 1 calc R . .
C70 C 0.5288(6) 0.0797(4) 0.0721(5) 0.056(2) Uani 1 1 d . . .
H70 H 0.5812 0.0836 0.0627 0.067 Uiso 1 1 calc R . .
C71 C 0.5055(5) 0.1847(3) -0.0416(4) 0.0411(16) Uani 1 1 d . . .
C72 C 0.4435(5) 0.1477(3) -0.0983(4) 0.0457(17) Uani 1 1 d . . .
H72 H 0.3955 0.1301 -0.0893 0.055 Uiso 1 1 calc R . .
C73 C 0.4496(5) 0.1364(4) -0.1657(5) 0.0497(18) Uani 1 1 d . . .
H73 H 0.4058 0.1115 -0.2032 0.060 Uiso 1 1 calc R . .
C74 C 0.5194(6) 0.1607(4) -0.1803(5) 0.055(2) Uani 1 1 d . . .
H74 H 0.5241 0.1524 -0.2274 0.066 Uiso 1 1 calc R . .
C75 C 0.5818(5) 0.1972(4) -0.1258(5) 0.055(2) Uani 1 1 d . . .
H75 H 0.6303 0.2135 -0.1351 0.066 Uiso 1 1 calc R . .
C76 C 0.5749(5) 0.2103(4) -0.0575(4) 0.0477(17) Uani 1 1 d . . .
H76 H 0.6173 0.2369 -0.0213 0.057 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N2 2.330(5) . ?
Yb1 N1 2.338(5) . ?
Yb1 C11 2.783(6) . ?
Yb1 C54 2.823(8) . ?
Yb1 C12 2.861(7) . ?
Yb1 C16 2.895(8) . ?
Yb1 C42 2.943(6) . ?
Yb1 C13 2.993(8) . ?
Yb1 C15 3.014(8) . ?
Yb1 C14 3.053(8) . ?
Yb1 C49 3.180(7) . ?
Yb1 C4 3.186(6) . ?
Si1 N1 1.705(5) . ?
Si1 C2 1.867(8) . ?
Si1 C3 1.870(7) . ?
Si1 C1 1.876(7) . ?
N1 C4 1.415(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Si2 N2 1.709(6) . ?
Si2 C40 1.868(7) . ?
Si2 C41 1.871(7) . ?
Si2 C39 1.873(8) . ?
N2 C42 1.413(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.422(9) . ?
C4 C9 1.434(10) . ?
C5 C6 1.394(10) . ?
C5 C26 1.528(10) . ?
C6 C7 1.371(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(12) . ?
C7 C23 1.525(10) . ?
C8 C9 1.383(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.533(10) . ?
C10 C11 1.526(9) . ?
C10 C17 1.534(10) . ?
C10 H10 1.0000 . ?
C11 C16 1.400(10) . ?
C11 C12 1.401(10) . ?
C12 C13 1.386(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.376(12) . ?
C17 C18 1.382(13) . ?
C18 C19 1.402(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.331(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.348(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.433(14) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.447(12) . ?
C23 C25 1.472(14) . ?
C23 C25A 1.493(19) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 C33 1.521(10) . ?
C26 C27 1.526(10) . ?
C26 H26 1.0000 . ?
C27 C28 1.370(10) . ?
C27 C32 1.409(11) . ?
C28 C29 1.398(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.363(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.366(12) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.389(11) . ?
C33 C38 1.390(11) . ?
C34 C35 1.396(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(13) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.416(10) . ?
C42 C47 1.428(9) . ?
C43 C44 1.395(9) . ?
C43 C64 1.531(10) . ?
C44 C45 1.375(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(12) . ?
C45 C61 1.516(10) . ?
C46 C47 1.408(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.529(11) . ?
C48 C49 1.516(11) . ?
C48 C55 1.544(10) . ?
C48 H48 1.0000 . ?
C49 C50 1.381(11) . ?
C49 C54 1.389(11) . ?
C50 C51 1.379(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.376(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(13) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.351(11) . ?
C55 C56 1.365(12) . ?
C56 C57 1.382(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.347(14) . ?
C57 H57 0.9500 . ?
C58 C59 1.348(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.405(11) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.413(13) . ?
C61 C63 1.495(12) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C71 1.528(10) . ?
C64 C65 1.539(9) . ?
C64 H64 1.0000 . ?
C65 C66 1.361(10) . ?
C65 C70 1.374(10) . ?
C66 C67 1.407(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.355(14) . ?
C67 H67 0.9500 . ?
C68 C69 1.340(14) . ?
C68 H68 0.9500 . ?
C69 C70 1.367(11) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.399(10) . ?
C71 C76 1.403(10) . ?
C72 C73 1.354(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.385(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.376(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.384(11) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?

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
N2 Yb1 N1 116.45(18) . . ?
N2 Yb1 C11 153.9(2) . . ?
N1 Yb1 C11 76.38(19) . . ?
N2 Yb1 C54 96.4(2) . . ?
N1 Yb1 C54 95.0(2) . . ?
C11 Yb1 C54 105.4(3) . . ?
N2 Yb1 C12 150.88(19) . . ?
N1 Yb1 C12 92.7(2) . . ?
C11 Yb1 C12 28.7(2) . . ?
C54 Yb1 C12 80.6(3) . . ?
N2 Yb1 C16 125.6(2) . . ?
N1 Yb1 C16 89.8(2) . . ?
C11 Yb1 C16 28.5(2) . . ?
C54 Yb1 C16 129.8(3) . . ?
C12 Yb1 C16 49.2(2) . . ?
N2 Yb1 C42 28.13(17) . . ?
N1 Yb1 C42 144.58(18) . . ?
C11 Yb1 C42 134.72(19) . . ?
C54 Yb1 C42 91.7(2) . . ?
C12 Yb1 C42 122.8(2) . . ?
C16 Yb1 C42 112.0(2) . . ?
N2 Yb1 C13 123.6(2) . . ?
N1 Yb1 C13 119.9(2) . . ?
C11 Yb1 C13 49.4(2) . . ?
C54 Yb1 C13 79.1(3) . . ?
C12 Yb1 C13 27.3(2) . . ?
C16 Yb1 C13 55.9(2) . . ?
C42 Yb1 C13 95.5(2) . . ?
N2 Yb1 C15 105.87(19) . . ?
N1 Yb1 C15 117.0(2) . . ?
C11 Yb1 C15 49.5(2) . . ?
C54 Yb1 C15 125.0(3) . . ?
C12 Yb1 C15 56.1(2) . . ?
C16 Yb1 C15 27.4(2) . . ?
C42 Yb1 C15 86.26(19) . . ?
C13 Yb1 C15 46.6(3) . . ?
N2 Yb1 C14 105.2(2) . . ?
N1 Yb1 C14 133.7(2) . . ?
C11 Yb1 C14 57.5(2) . . ?
C54 Yb1 C14 99.7(3) . . ?
C12 Yb1 C14 47.9(2) . . ?
C16 Yb1 C14 47.9(2) . . ?
C42 Yb1 C14 78.7(2) . . ?
C13 Yb1 C14 26.2(2) . . ?
C15 Yb1 C14 26.3(2) . . ?
N2 Yb1 C49 81.53(19) . . ?
N1 Yb1 C49 120.67(19) . . ?
C11 Yb1 C49 112.5(2) . . ?
C54 Yb1 C49 25.9(2) . . ?
C12 Yb1 C49 83.9(2) . . ?
C16 Yb1 C49 126.5(2) . . ?
C42 Yb1 C49 68.87(19) . . ?
C13 Yb1 C49 70.6(2) . . ?
C15 Yb1 C49 109.4(2) . . ?
C14 Yb1 C49 83.2(2) . . ?
N2 Yb1 C4 134.95(18) . . ?
N1 Yb1 C4 23.97(17) . . ?
C11 Yb1 C4 65.21(19) . . ?
C54 Yb1 C4 78.3(2) . . ?
C12 Yb1 C4 73.2(2) . . ?
C16 Yb1 C4 87.5(2) . . ?
C42 Yb1 C4 159.95(18) . . ?
C13 Yb1 C4 99.6(2) . . ?
C15 Yb1 C4 113.73(19) . . ?
C14 Yb1 C4 119.8(2) . . ?
C49 Yb1 C4 103.82(18) . . ?
N1 Si1 C2 118.0(3) . . ?
N1 Si1 C3 105.8(3) . . ?
C2 Si1 C3 105.1(4) . . ?
N1 Si1 C1 112.5(3) . . ?
C2 Si1 C1 105.1(3) . . ?
C3 Si1 C1 110.0(4) . . ?
N1 Si1 Yb1 34.05(17) . . ?
C2 Si1 Yb1 114.9(2) . . ?
C3 Si1 Yb1 74.4(2) . . ?
C1 Si1 Yb1 137.1(2) . . ?
C4 N1 Si1 122.8(4) . . ?
C4 N1 Yb1 113.9(4) . . ?
Si1 N1 Yb1 121.9(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 Si2 C40 112.0(3) . . ?
N2 Si2 C41 113.2(3) . . ?
C40 Si2 C41 107.2(4) . . ?
N2 Si2 C39 109.9(3) . . ?
C40 Si2 C39 107.9(4) . . ?
C41 Si2 C39 106.3(4) . . ?
C42 N2 Si2 122.2(4) . . ?
C42 N2 Yb1 100.8(4) . . ?
Si2 N2 Yb1 135.5(3) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 122.8(6) . . ?
N1 C4 C9 120.4(6) . . ?
C5 C4 C9 116.8(6) . . ?
N1 C4 Yb1 42.2(3) . . ?
C5 C4 Yb1 125.7(4) . . ?
C9 C4 Yb1 99.2(4) . . ?
C6 C5 C4 118.6(7) . . ?
C6 C5 C26 120.4(6) . . ?
C4 C5 C26 121.0(6) . . ?
C7 C6 C5 124.6(7) . . ?
C7 C6 H6 117.7 . . ?
C5 C6 H6 117.7 . . ?
C6 C7 C8 116.8(7) . . ?
C6 C7 C23 121.5(9) . . ?
C8 C7 C23 121.8(9) . . ?
C7 C8 C9 122.3(8) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C4 120.8(7) . . ?
C8 C9 C10 120.5(7) . . ?
C4 C9 C10 118.7(6) . . ?
C11 C10 C9 112.2(6) . . ?
C11 C10 C17 109.9(6) . . ?
C9 C10 C17 113.1(6) . . ?
C11 C10 H10 107.1 . . ?
C9 C10 H10 107.1 . . ?
C17 C10 H10 107.1 . . ?
C16 C11 C12 117.7(7) . . ?
C16 C11 C10 120.9(6) . . ?
C12 C11 C10 121.4(7) . . ?
C16 C11 Yb1 80.2(4) . . ?
C12 C11 Yb1 78.7(4) . . ?
C10 C11 Yb1 110.4(4) . . ?
C13 C12 C11 120.8(8) . . ?
C13 C12 Yb1 81.7(5) . . ?
C11 C12 Yb1 72.6(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
Yb1 C12 H12 116.7 . . ?
C14 C13 C12 121.3(8) . . ?
C14 C13 Yb1 79.3(5) . . ?
C12 C13 Yb1 71.0(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
Yb1 C13 H13 121.4 . . ?
C13 C14 C15 119.1(8) . . ?
C13 C14 Yb1 74.5(5) . . ?
C15 C14 Yb1 75.3(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
Yb1 C14 H14 121.0 . . ?
C14 C15 C16 120.5(8) . . ?
C14 C15 Yb1 78.4(5) . . ?
C16 C15 Yb1 71.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
Yb1 C15 H15 121.3 . . ?
C11 C16 C15 120.4(7) . . ?
C11 C16 Yb1 71.3(4) . . ?
C15 C16 Yb1 81.0(5) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
Yb1 C16 H16 118.7 . . ?
C22 C17 C18 119.5(8) . . ?
C22 C17 C10 116.8(8) . . ?
C18 C17 C10 123.6(8) . . ?
C17 C18 C19 119.9(11) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.6(12) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 123.1(12) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C20 C21 C22 118.2(11) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C17 C22 C21 119.6(10) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C25 129.7(12) . . ?
C24 C23 C25A 125(2) . . ?
C25 C23 C25A 39.4(19) . . ?
C24 C23 C7 113.2(8) . . ?
C25 C23 C7 110.8(9) . . ?
C25A C23 C7 119(2) . . ?
C24 C23 H23 98.3 . . ?
C25 C23 H23 98.3 . . ?
C25A C23 H23 59.2 . . ?
C7 C23 H23 98.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C33 C26 C27 110.5(6) . . ?
C33 C26 C5 112.8(6) . . ?
C27 C26 C5 113.4(6) . . ?
C33 C26 H26 106.5 . . ?
C27 C26 H26 106.5 . . ?
C5 C26 H26 106.5 . . ?
C28 C27 C32 116.9(7) . . ?
C28 C27 C26 124.8(7) . . ?
C32 C27 C26 118.3(7) . . ?
C27 C28 C29 121.6(8) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 119.9(8) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 119.4(8) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.9(8) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C27 121.3(8) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C34 C33 C38 118.8(7) . . ?
C34 C33 C26 122.5(7) . . ?
C38 C33 C26 118.7(7) . . ?
C33 C34 C35 119.6(8) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 121.3(9) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 119.4(9) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 119.7(9) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C33 C38 C37 121.0(9) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 C43 122.5(6) . . ?
N2 C42 C47 120.2(6) . . ?
C43 C42 C47 117.2(6) . . ?
N2 C42 Yb1 51.0(3) . . ?
C43 C42 Yb1 121.4(4) . . ?
C47 C42 Yb1 96.1(4) . . ?
C44 C43 C42 120.1(7) . . ?
C44 C43 C64 119.3(7) . . ?
C42 C43 C64 120.6(6) . . ?
C45 C44 C43 123.4(8) . . ?
C45 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
C46 C45 C44 116.7(7) . . ?
C46 C45 C61 121.9(8) . . ?
C44 C45 C61 121.0(8) . . ?
C45 C46 C47 123.5(7) . . ?
C45 C46 H46 118.3 . . ?
C47 C46 H46 118.3 . . ?
C46 C47 C42 119.1(7) . . ?
C46 C47 C48 121.0(6) . . ?
C42 C47 C48 119.9(6) . . ?
C49 C48 C47 111.7(6) . . ?
C49 C48 C55 110.4(6) . . ?
C47 C48 C55 115.4(6) . . ?
C49 C48 H48 106.2 . . ?
C47 C48 H48 106.2 . . ?
C55 C48 H48 106.2 . . ?
C50 C49 C54 116.8(8) . . ?
C50 C49 C48 121.9(7) . . ?
C54 C49 C48 121.0(7) . . ?
C50 C49 Yb1 124.3(6) . . ?
C54 C49 Yb1 62.5(4) . . ?
C48 C49 Yb1 88.5(4) . . ?
C51 C50 C49 121.8(9) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C52 C51 C50 120.3(10) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C51 119.5(9) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 119.9(9) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C49 121.7(9) . . ?
C53 C54 Yb1 110.1(6) . . ?
C49 C54 Yb1 91.6(5) . . ?
C53 C54 H54 119.1 . . ?
C49 C54 H54 119.1 . . ?
Yb1 C54 H54 67.6 . . ?
C60 C55 C56 119.2(8) . . ?
C60 C55 C48 120.2(7) . . ?
C56 C55 C48 120.5(8) . . ?
C55 C56 C57 120.0(10) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 121.1(10) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C59 119.4(9) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C58 C59 C60 120.2(9) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C55 C60 C59 120.1(8) . . ?
C55 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C62 C61 C63 115.5(8) . . ?
C62 C61 C45 115.8(9) . . ?
C63 C61 C45 109.7(7) . . ?
C62 C61 H61 104.9 . . ?
C63 C61 H61 104.9 . . ?
C45 C61 H61 104.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C71 C64 C43 115.7(5) . . ?
C71 C64 C65 109.7(6) . . ?
C43 C64 C65 112.4(6) . . ?
C71 C64 H64 106.1 . . ?
C43 C64 H64 106.1 . . ?
C65 C64 H64 106.1 . . ?
C66 C65 C70 117.1(7) . . ?
C66 C65 C64 120.6(7) . . ?
C70 C65 C64 122.2(6) . . ?
C65 C66 C67 121.8(9) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C68 C67 C66 118.4(9) . . ?
C68 C67 H67 120.8 . . ?
C66 C67 H67 120.8 . . ?
C69 C68 C67 120.4(9) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C70 120.9(10) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C69 C70 C65 121.3(9) . . ?
C69 C70 H70 119.3 . . ?
C65 C70 H70 119.3 . . ?
C72 C71 C76 117.1(7) . . ?
C72 C71 C64 118.6(6) . . ?
C76 C71 C64 124.3(7) . . ?
C73 C72 C71 122.0(7) . . ?
C73 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
C72 C73 C74 120.5(8) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C75 C74 C73 119.1(7) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C74 C75 C76 120.8(7) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C75 C76 C71 120.4(8) . . ?
C75 C76 H76 119.8 . . ?
C71 C76 H76 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Yb1 Si1 N1 -137.7(3) . . . . ?
C11 Yb1 Si1 N1 68.3(4) . . . . ?
C54 Yb1 Si1 N1 -36.2(4) . . . . ?
C12 Yb1 Si1 N1 51.8(4) . . . . ?
C16 Yb1 Si1 N1 96.8(4) . . . . ?
C42 Yb1 Si1 N1 -148.3(4) . . . . ?
C13 Yb1 Si1 N1 63.0(4) . . . . ?
C15 Yb1 Si1 N1 111.5(4) . . . . ?
C14 Yb1 Si1 N1 100.0(4) . . . . ?
C49 Yb1 Si1 N1 -50.0(4) . . . . ?
C4 Yb1 Si1 N1 7.2(4) . . . . ?
N2 Yb1 Si1 C2 -34.0(3) . . . . ?
N1 Yb1 Si1 C2 103.7(4) . . . . ?
C11 Yb1 Si1 C2 172.0(3) . . . . ?
C54 Yb1 Si1 C2 67.6(4) . . . . ?
C12 Yb1 Si1 C2 155.5(3) . . . . ?
C16 Yb1 Si1 C2 -159.5(3) . . . . ?
C42 Yb1 Si1 C2 -44.5(3) . . . . ?
C13 Yb1 Si1 C2 166.8(4) . . . . ?
C15 Yb1 Si1 C2 -144.8(3) . . . . ?
C14 Yb1 Si1 C2 -156.3(4) . . . . ?
C49 Yb1 Si1 C2 53.7(4) . . . . ?
C4 Yb1 Si1 C2 111.0(3) . . . . ?
N2 Yb1 Si1 C3 65.7(3) . . . . ?
N1 Yb1 Si1 C3 -156.6(4) . . . . ?
C11 Yb1 Si1 C3 -88.3(3) . . . . ?
C54 Yb1 Si1 C3 167.2(3) . . . . ?
C12 Yb1 Si1 C3 -104.8(3) . . . . ?
C16 Yb1 Si1 C3 -59.9(3) . . . . ?
C42 Yb1 Si1 C3 55.1(3) . . . . ?
C13 Yb1 Si1 C3 -93.6(4) . . . . ?
C15 Yb1 Si1 C3 -45.1(3) . . . . ?
C14 Yb1 Si1 C3 -56.6(4) . . . . ?
C49 Yb1 Si1 C3 153.4(3) . . . . ?
C4 Yb1 Si1 C3 -149.4(3) . . . . ?
N2 Yb1 Si1 C1 168.5(4) . . . . ?
N1 Yb1 Si1 C1 -53.8(5) . . . . ?
C11 Yb1 Si1 C1 14.5(4) . . . . ?
C54 Yb1 Si1 C1 -89.9(4) . . . . ?
C12 Yb1 Si1 C1 -2.0(4) . . . . ?
C16 Yb1 Si1 C1 43.0(4) . . . . ?
C42 Yb1 Si1 C1 158.0(4) . . . . ?
C13 Yb1 Si1 C1 9.3(5) . . . . ?
C15 Yb1 Si1 C1 57.7(4) . . . . ?
C14 Yb1 Si1 C1 46.2(4) . . . . ?
C49 Yb1 Si1 C1 -103.8(4) . . . . ?
C4 Yb1 Si1 C1 -46.5(4) . . . . ?
C2 Si1 N1 C4 100.7(6) . . . . ?
C3 Si1 N1 C4 -142.1(5) . . . . ?
C1 Si1 N1 C4 -22.0(6) . . . . ?
Yb1 Si1 N1 C4 -165.5(7) . . . . ?
C2 Si1 N1 Yb1 -93.7(4) . . . . ?
C3 Si1 N1 Yb1 23.4(4) . . . . ?
C1 Si1 N1 Yb1 143.6(3) . . . . ?
N2 Yb1 N1 C4 -145.4(4) . . . . ?
C11 Yb1 N1 C4 58.9(4) . . . . ?
C54 Yb1 N1 C4 -45.7(5) . . . . ?
C12 Yb1 N1 C4 35.1(5) . . . . ?
C16 Yb1 N1 C4 84.2(5) . . . . ?
C42 Yb1 N1 C4 -145.8(4) . . . . ?
C13 Yb1 N1 C4 34.6(5) . . . . ?
C15 Yb1 N1 C4 88.0(5) . . . . ?
C14 Yb1 N1 C4 62.8(5) . . . . ?
C49 Yb1 N1 C4 -49.4(5) . . . . ?
N2 Yb1 N1 Si1 47.9(4) . . . . ?
C11 Yb1 N1 Si1 -107.9(3) . . . . ?
C54 Yb1 N1 Si1 147.5(4) . . . . ?
C12 Yb1 N1 Si1 -131.7(3) . . . . ?
C16 Yb1 N1 Si1 -82.5(3) . . . . ?
C42 Yb1 N1 Si1 47.5(5) . . . . ?
C13 Yb1 N1 Si1 -132.1(3) . . . . ?
C15 Yb1 N1 Si1 -78.8(4) . . . . ?
C14 Yb1 N1 Si1 -103.9(4) . . . . ?
C49 Yb1 N1 Si1 143.8(3) . . . . ?
C4 Yb1 N1 Si1 -166.7(7) . . . . ?
C40 Si2 N2 C42 -5.2(6) . . . . ?
C41 Si2 N2 C42 116.2(5) . . . . ?
C39 Si2 N2 C42 -125.1(5) . . . . ?
C40 Si2 N2 Yb1 157.9(4) . . . . ?
C41 Si2 N2 Yb1 -80.7(5) . . . . ?
C39 Si2 N2 Yb1 38.0(5) . . . . ?
N1 Yb1 N2 C42 -179.5(4) . . . . ?
C11 Yb1 N2 C42 -64.8(6) . . . . ?
C54 Yb1 N2 C42 81.7(4) . . . . ?
C12 Yb1 N2 C42 -0.5(6) . . . . ?
C16 Yb1 N2 C42 -68.9(4) . . . . ?
C13 Yb1 N2 C42 0.5(5) . . . . ?
C15 Yb1 N2 C42 -47.5(4) . . . . ?
C14 Yb1 N2 C42 -20.2(4) . . . . ?
C49 Yb1 N2 C42 60.4(4) . . . . ?
C4 Yb1 N2 C42 161.5(3) . . . . ?
N1 Yb1 N2 Si2 15.0(5) . . . . ?
C11 Yb1 N2 Si2 129.7(4) . . . . ?
C54 Yb1 N2 Si2 -83.8(4) . . . . ?
C12 Yb1 N2 Si2 -165.9(4) . . . . ?
C16 Yb1 N2 Si2 125.6(4) . . . . ?
C42 Yb1 N2 Si2 -165.5(7) . . . . ?
C13 Yb1 N2 Si2 -165.0(4) . . . . ?
C15 Yb1 N2 Si2 147.0(4) . . . . ?
C14 Yb1 N2 Si2 174.3(4) . . . . ?
C49 Yb1 N2 Si2 -105.1(4) . . . . ?
C4 Yb1 N2 Si2 -4.0(5) . . . . ?
Si1 N1 C4 C5 -84.6(7) . . . . ?
Yb1 N1 C4 C5 108.8(6) . . . . ?
Si1 N1 C4 C9 98.4(7) . . . . ?
Yb1 N1 C4 C9 -68.2(6) . . . . ?
Si1 N1 C4 Yb1 166.6(7) . . . . ?
N2 Yb1 C4 N1 45.9(5) . . . . ?
C11 Yb1 C4 N1 -113.6(5) . . . . ?
C54 Yb1 C4 N1 133.2(5) . . . . ?
C12 Yb1 C4 N1 -143.2(5) . . . . ?
C16 Yb1 C4 N1 -95.2(5) . . . . ?
C42 Yb1 C4 N1 71.8(7) . . . . ?
C13 Yb1 C4 N1 -150.0(5) . . . . ?
C15 Yb1 C4 N1 -103.5(5) . . . . ?
C14 Yb1 C4 N1 -132.2(5) . . . . ?
C49 Yb1 C4 N1 137.7(4) . . . . ?
N2 Yb1 C4 C5 -55.6(6) . . . . ?
N1 Yb1 C4 C5 -101.6(8) . . . . ?
C11 Yb1 C4 C5 144.9(6) . . . . ?
C54 Yb1 C4 C5 31.7(6) . . . . ?
C12 Yb1 C4 C5 115.3(6) . . . . ?
C16 Yb1 C4 C5 163.2(6) . . . . ?
C42 Yb1 C4 C5 -29.7(9) . . . . ?
C13 Yb1 C4 C5 108.4(6) . . . . ?
C15 Yb1 C4 C5 155.0(6) . . . . ?
C14 Yb1 C4 C5 126.2(6) . . . . ?
C49 Yb1 C4 C5 36.2(6) . . . . ?
N2 Yb1 C4 C9 171.7(4) . . . . ?
N1 Yb1 C4 C9 125.7(6) . . . . ?
C11 Yb1 C4 C9 12.2(4) . . . . ?
C54 Yb1 C4 C9 -101.0(4) . . . . ?
C12 Yb1 C4 C9 -17.4(4) . . . . ?
C16 Yb1 C4 C9 30.5(4) . . . . ?
C42 Yb1 C4 C9 -162.4(5) . . . . ?
C13 Yb1 C4 C9 -24.3(4) . . . . ?
C15 Yb1 C4 C9 22.3(5) . . . . ?
C14 Yb1 C4 C9 -6.5(5) . . . . ?
C49 Yb1 C4 C9 -96.6(4) . . . . ?
N1 C4 C5 C6 -174.3(6) . . . . ?
C9 C4 C5 C6 2.9(9) . . . . ?
Yb1 C4 C5 C6 -122.8(6) . . . . ?
N1 C4 C5 C26 6.6(10) . . . . ?
C9 C4 C5 C26 -176.2(6) . . . . ?
Yb1 C4 C5 C26 58.1(8) . . . . ?
C4 C5 C6 C7 -0.3(11) . . . . ?
C26 C5 C6 C7 178.8(7) . . . . ?
C5 C6 C7 C8 -2.2(12) . . . . ?
C5 C6 C7 C23 177.2(7) . . . . ?
C6 C7 C8 C9 2.1(11) . . . . ?
C23 C7 C8 C9 -177.3(7) . . . . ?
C7 C8 C9 C4 0.5(11) . . . . ?
C7 C8 C9 C10 -178.1(7) . . . . ?
N1 C4 C9 C8 174.2(6) . . . . ?
C5 C4 C9 C8 -3.1(9) . . . . ?
Yb1 C4 C9 C8 135.0(6) . . . . ?
N1 C4 C9 C10 -7.2(9) . . . . ?
C5 C4 C9 C10 175.6(6) . . . . ?
Yb1 C4 C9 C10 -46.4(6) . . . . ?
C8 C9 C10 C11 -106.9(7) . . . . ?
C4 C9 C10 C11 74.5(8) . . . . ?
C8 C9 C10 C17 18.1(9) . . . . ?
C4 C9 C10 C17 -160.5(6) . . . . ?
C9 C10 C11 C16 -142.1(7) . . . . ?
C17 C10 C11 C16 91.1(8) . . . . ?
C9 C10 C11 C12 37.7(9) . . . . ?
C17 C10 C11 C12 -89.1(8) . . . . ?
C9 C10 C11 Yb1 -51.4(7) . . . . ?
C17 C10 C11 Yb1 -178.2(5) . . . . ?
N2 Yb1 C11 C16 -7.1(7) . . . . ?
N1 Yb1 C11 C16 116.1(4) . . . . ?
C54 Yb1 C11 C16 -152.4(4) . . . . ?
C12 Yb1 C11 C16 -121.0(7) . . . . ?
C42 Yb1 C11 C16 -44.0(5) . . . . ?
C13 Yb1 C11 C16 -91.8(5) . . . . ?
C15 Yb1 C11 C16 -29.2(4) . . . . ?
C14 Yb1 C11 C16 -60.5(4) . . . . ?
C49 Yb1 C11 C16 -126.0(4) . . . . ?
C4 Yb1 C11 C16 138.6(5) . . . . ?
N2 Yb1 C11 C12 114.0(6) . . . . ?
N1 Yb1 C11 C12 -122.8(5) . . . . ?
C54 Yb1 C11 C12 -31.3(5) . . . . ?
C16 Yb1 C11 C12 121.0(7) . . . . ?
C42 Yb1 C11 C12 77.1(5) . . . . ?
C13 Yb1 C11 C12 29.2(5) . . . . ?
C15 Yb1 C11 C12 91.9(5) . . . . ?
C14 Yb1 C11 C12 60.5(5) . . . . ?
C49 Yb1 C11 C12 -5.0(5) . . . . ?
C4 Yb1 C11 C12 -100.3(5) . . . . ?
N2 Yb1 C11 C10 -126.5(5) . . . . ?
N1 Yb1 C11 C10 -3.4(5) . . . . ?
C54 Yb1 C11 C10 88.2(5) . . . . ?
C12 Yb1 C11 C10 119.5(7) . . . . ?
C16 Yb1 C11 C10 -119.5(7) . . . . ?
C42 Yb1 C11 C10 -163.4(4) . . . . ?
C13 Yb1 C11 C10 148.7(6) . . . . ?
C15 Yb1 C11 C10 -148.7(6) . . . . ?
C14 Yb1 C11 C10 180.0(6) . . . . ?
C49 Yb1 C11 C10 114.5(5) . . . . ?
C4 Yb1 C11 C10 19.2(4) . . . . ?
C16 C11 C12 C13 3.9(11) . . . . ?
C10 C11 C12 C13 -175.9(7) . . . . ?
Yb1 C11 C12 C13 -68.7(7) . . . . ?
C16 C11 C12 Yb1 72.5(6) . . . . ?
C10 C11 C12 Yb1 -107.2(6) . . . . ?
N2 Yb1 C12 C13 1.7(8) . . . . ?
N1 Yb1 C12 C13 -179.2(6) . . . . ?
C11 Yb1 C12 C13 126.0(8) . . . . ?
C54 Yb1 C12 C13 -84.5(6) . . . . ?
C16 Yb1 C12 C13 93.4(6) . . . . ?
C42 Yb1 C12 C13 1.4(6) . . . . ?
C15 Yb1 C12 C13 59.7(6) . . . . ?
C14 Yb1 C12 C13 27.8(5) . . . . ?
C49 Yb1 C12 C13 -58.6(6) . . . . ?
C4 Yb1 C12 C13 -165.0(6) . . . . ?
N2 Yb1 C12 C11 -124.3(5) . . . . ?
N1 Yb1 C12 C11 54.8(5) . . . . ?
C54 Yb1 C12 C11 149.5(5) . . . . ?
C16 Yb1 C12 C11 -32.6(4) . . . . ?
C42 Yb1 C12 C11 -124.6(4) . . . . ?
C13 Yb1 C12 C11 -126.0(8) . . . . ?
C15 Yb1 C12 C11 -66.3(5) . . . . ?
C14 Yb1 C12 C11 -98.2(5) . . . . ?
C49 Yb1 C12 C11 175.4(5) . . . . ?
C4 Yb1 C12 C11 68.9(4) . . . . ?
C11 C12 C13 C14 -0.1(12) . . . . ?
Yb1 C12 C13 C14 -64.0(8) . . . . ?
C11 C12 C13 Yb1 63.9(6) . . . . ?
N2 Yb1 C13 C14 -50.5(6) . . . . ?
N1 Yb1 C13 C14 129.5(5) . . . . ?
C11 Yb1 C13 C14 97.8(6) . . . . ?
C54 Yb1 C13 C14 -140.9(6) . . . . ?
C12 Yb1 C13 C14 128.6(9) . . . . ?
C16 Yb1 C13 C14 62.7(5) . . . . ?
C42 Yb1 C13 C14 -50.2(5) . . . . ?
C15 Yb1 C13 C14 29.3(5) . . . . ?
C49 Yb1 C13 C14 -115.6(5) . . . . ?
C4 Yb1 C13 C14 143.1(5) . . . . ?
N2 Yb1 C13 C12 -179.0(5) . . . . ?
N1 Yb1 C13 C12 1.0(6) . . . . ?
C11 Yb1 C13 C12 -30.7(5) . . . . ?
C54 Yb1 C13 C12 90.5(6) . . . . ?
C16 Yb1 C13 C12 -65.8(5) . . . . ?
C42 Yb1 C13 C12 -178.8(5) . . . . ?
C15 Yb1 C13 C12 -99.2(6) . . . . ?
C14 Yb1 C13 C12 -128.6(9) . . . . ?
C49 Yb1 C13 C12 115.9(6) . . . . ?
C4 Yb1 C13 C12 14.5(6) . . . . ?
C12 C13 C14 C15 -2.9(12) . . . . ?
Yb1 C13 C14 C15 -62.8(7) . . . . ?
C12 C13 C14 Yb1 59.9(7) . . . . ?
N2 Yb1 C14 C13 138.3(5) . . . . ?
N1 Yb1 C14 C13 -67.7(6) . . . . ?
C11 Yb1 C14 C13 -63.2(5) . . . . ?
C54 Yb1 C14 C13 38.9(6) . . . . ?
C12 Yb1 C14 C13 -28.9(5) . . . . ?
C16 Yb1 C14 C13 -97.2(6) . . . . ?
C42 Yb1 C14 C13 128.7(5) . . . . ?
C15 Yb1 C14 C13 -126.6(8) . . . . ?
C49 Yb1 C14 C13 59.0(5) . . . . ?
C4 Yb1 C14 C13 -43.1(6) . . . . ?
N2 Yb1 C14 C15 -95.2(5) . . . . ?
N1 Yb1 C14 C15 58.8(6) . . . . ?
C11 Yb1 C14 C15 63.3(5) . . . . ?
C54 Yb1 C14 C15 165.5(5) . . . . ?
C12 Yb1 C14 C15 97.7(5) . . . . ?
C16 Yb1 C14 C15 29.4(4) . . . . ?
C42 Yb1 C14 C15 -104.7(5) . . . . ?
C13 Yb1 C14 C15 126.6(8) . . . . ?
C49 Yb1 C14 C15 -174.5(5) . . . . ?
C4 Yb1 C14 C15 83.5(5) . . . . ?
C13 C14 C15 C16 2.0(12) . . . . ?
Yb1 C14 C15 C16 -60.4(7) . . . . ?
C13 C14 C15 Yb1 62.4(7) . . . . ?
N2 Yb1 C15 C14 92.3(5) . . . . ?
N1 Yb1 C15 C14 -136.1(5) . . . . ?
C11 Yb1 C15 C14 -97.6(6) . . . . ?
C54 Yb1 C15 C14 -17.6(6) . . . . ?
C12 Yb1 C15 C14 -62.3(5) . . . . ?
C16 Yb1 C15 C14 -127.9(8) . . . . ?
C42 Yb1 C15 C14 71.9(5) . . . . ?
C13 Yb1 C15 C14 -29.3(5) . . . . ?
C49 Yb1 C15 C14 5.8(5) . . . . ?
C4 Yb1 C15 C14 -109.7(5) . . . . ?
N2 Yb1 C15 C16 -139.8(5) . . . . ?
N1 Yb1 C15 C16 -8.2(5) . . . . ?
C11 Yb1 C15 C16 30.3(4) . . . . ?
C54 Yb1 C15 C16 110.3(5) . . . . ?
C12 Yb1 C15 C16 65.6(5) . . . . ?
C42 Yb1 C15 C16 -160.2(5) . . . . ?
C13 Yb1 C15 C16 98.6(5) . . . . ?
C14 Yb1 C15 C16 127.9(8) . . . . ?
C49 Yb1 C15 C16 133.7(5) . . . . ?
C4 Yb1 C15 C16 18.2(5) . . . . ?
C12 C11 C16 C15 -4.7(10) . . . . ?
C10 C11 C16 C15 175.1(7) . . . . ?
Yb1 C11 C16 C15 67.0(7) . . . . ?
C12 C11 C16 Yb1 -71.7(6) . . . . ?
C10 C11 C16 Yb1 108.1(6) . . . . ?
C14 C15 C16 C11 1.8(11) . . . . ?
Yb1 C15 C16 C11 -62.0(6) . . . . ?
C14 C15 C16 Yb1 63.8(7) . . . . ?
N2 Yb1 C16 C11 176.2(4) . . . . ?
N1 Yb1 C16 C11 -60.8(4) . . . . ?
C54 Yb1 C16 C11 35.6(5) . . . . ?
C12 Yb1 C16 C11 32.9(4) . . . . ?
C42 Yb1 C16 C11 147.9(4) . . . . ?
C13 Yb1 C16 C11 66.4(4) . . . . ?
C15 Yb1 C16 C11 126.5(7) . . . . ?
C14 Yb1 C16 C11 98.4(5) . . . . ?
C49 Yb1 C16 C11 68.5(5) . . . . ?
C4 Yb1 C16 C11 -36.9(4) . . . . ?
N2 Yb1 C16 C15 49.7(6) . . . . ?
N1 Yb1 C16 C15 172.7(5) . . . . ?
C11 Yb1 C16 C15 -126.5(7) . . . . ?
C54 Yb1 C16 C15 -90.9(5) . . . . ?
C12 Yb1 C16 C15 -93.6(5) . . . . ?
C42 Yb1 C16 C15 21.4(5) . . . . ?
C13 Yb1 C16 C15 -60.1(5) . . . . ?
C14 Yb1 C16 C15 -28.1(5) . . . . ?
C49 Yb1 C16 C15 -58.0(6) . . . . ?
C4 Yb1 C16 C15 -163.4(5) . . . . ?
C11 C10 C17 C22 -143.0(7) . . . . ?
C9 C10 C17 C22 90.7(9) . . . . ?
C11 C10 C17 C18 38.3(10) . . . . ?
C9 C10 C17 C18 -88.0(9) . . . . ?
C22 C17 C18 C19 -1.0(13) . . . . ?
C10 C17 C18 C19 177.7(8) . . . . ?
C17 C18 C19 C20 -0.2(16) . . . . ?
C18 C19 C20 C21 2.1(19) . . . . ?
C19 C20 C21 C22 -2.7(19) . . . . ?
C18 C17 C22 C21 0.3(13) . . . . ?
C10 C17 C22 C21 -178.5(8) . . . . ?
C20 C21 C22 C17 1.4(16) . . . . ?
C6 C7 C23 C24 87.7(12) . . . . ?
C8 C7 C23 C24 -92.9(13) . . . . ?
C6 C7 C23 C25 -67.4(17) . . . . ?
C8 C7 C23 C25 112.0(16) . . . . ?
C6 C7 C23 C25A -110(3) . . . . ?
C8 C7 C23 C25A 69(3) . . . . ?
C6 C5 C26 C33 49.7(9) . . . . ?
C4 C5 C26 C33 -131.2(7) . . . . ?
C6 C5 C26 C27 -77.0(8) . . . . ?
C4 C5 C26 C27 102.2(7) . . . . ?
C33 C26 C27 C28 -121.6(8) . . . . ?
C5 C26 C27 C28 6.2(10) . . . . ?
C33 C26 C27 C32 58.5(9) . . . . ?
C5 C26 C27 C32 -173.7(6) . . . . ?
C32 C27 C28 C29 0.5(11) . . . . ?
C26 C27 C28 C29 -179.4(7) . . . . ?
C27 C28 C29 C30 0.0(12) . . . . ?
C28 C29 C30 C31 0.2(13) . . . . ?
C29 C30 C31 C32 -0.9(13) . . . . ?
C30 C31 C32 C27 1.3(14) . . . . ?
C28 C27 C32 C31 -1.1(12) . . . . ?
C26 C27 C32 C31 178.7(8) . . . . ?
C27 C26 C33 C34 49.5(11) . . . . ?
C5 C26 C33 C34 -78.7(10) . . . . ?
C27 C26 C33 C38 -129.6(9) . . . . ?
C5 C26 C33 C38 102.3(9) . . . . ?
C38 C33 C34 C35 -4.2(14) . . . . ?
C26 C33 C34 C35 176.7(9) . . . . ?
C33 C34 C35 C36 1.2(17) . . . . ?
C34 C35 C36 C37 2.5(19) . . . . ?
C35 C36 C37 C38 -3.0(19) . . . . ?
C34 C33 C38 C37 3.7(16) . . . . ?
C26 C33 C38 C37 -177.2(10) . . . . ?
C36 C37 C38 C33 -0.1(18) . . . . ?
Si2 N2 C42 C43 -85.8(7) . . . . ?
Yb1 N2 C42 C43 106.2(6) . . . . ?
Si2 N2 C42 C47 96.3(7) . . . . ?
Yb1 N2 C42 C47 -71.7(6) . . . . ?
Si2 N2 C42 Yb1 168.0(6) . . . . ?
N1 Yb1 C42 N2 0.8(6) . . . . ?
C11 Yb1 C42 N2 145.9(4) . . . . ?
C54 Yb1 C42 N2 -100.3(4) . . . . ?
C12 Yb1 C42 N2 179.7(4) . . . . ?
C16 Yb1 C42 N2 125.0(4) . . . . ?
C13 Yb1 C42 N2 -179.6(4) . . . . ?
C15 Yb1 C42 N2 134.7(4) . . . . ?
C14 Yb1 C42 N2 160.1(4) . . . . ?
C49 Yb1 C42 N2 -112.8(4) . . . . ?
C4 Yb1 C42 N2 -41.0(7) . . . . ?
N2 Yb1 C42 C43 -108.5(7) . . . . ?
N1 Yb1 C42 C43 -107.7(5) . . . . ?
C11 Yb1 C42 C43 37.4(6) . . . . ?
C54 Yb1 C42 C43 151.2(5) . . . . ?
C12 Yb1 C42 C43 71.3(6) . . . . ?
C16 Yb1 C42 C43 16.5(6) . . . . ?
C13 Yb1 C42 C43 71.9(5) . . . . ?
C15 Yb1 C42 C43 26.2(5) . . . . ?
C14 Yb1 C42 C43 51.6(5) . . . . ?
C49 Yb1 C42 C43 138.7(5) . . . . ?
C4 Yb1 C42 C43 -149.5(5) . . . . ?
N2 Yb1 C42 C47 124.4(6) . . . . ?
N1 Yb1 C42 C47 125.2(4) . . . . ?
C11 Yb1 C42 C47 -89.7(5) . . . . ?
C54 Yb1 C42 C47 24.1(5) . . . . ?
C12 Yb1 C42 C47 -55.9(5) . . . . ?
C16 Yb1 C42 C47 -110.6(4) . . . . ?
C13 Yb1 C42 C47 -55.2(5) . . . . ?
C15 Yb1 C42 C47 -100.9(4) . . . . ?
C14 Yb1 C42 C47 -75.5(4) . . . . ?
C49 Yb1 C42 C47 11.6(4) . . . . ?
C4 Yb1 C42 C47 83.4(6) . . . . ?
N2 C42 C43 C44 -175.3(6) . . . . ?
C47 C42 C43 C44 2.6(10) . . . . ?
Yb1 C42 C43 C44 -114.3(6) . . . . ?
N2 C42 C43 C64 5.6(10) . . . . ?
C47 C42 C43 C64 -176.4(6) . . . . ?
Yb1 C42 C43 C64 66.7(7) . . . . ?
C42 C43 C44 C45 -1.8(11) . . . . ?
C64 C43 C44 C45 177.3(7) . . . . ?
C43 C44 C45 C46 0.7(12) . . . . ?
C43 C44 C45 C61 -172.5(7) . . . . ?
C44 C45 C46 C47 -0.6(12) . . . . ?
C61 C45 C46 C47 172.5(7) . . . . ?
C45 C46 C47 C42 1.6(11) . . . . ?
C45 C46 C47 C48 -175.5(7) . . . . ?
N2 C42 C47 C46 175.4(6) . . . . ?
C43 C42 C47 C46 -2.5(10) . . . . ?
Yb1 C42 C47 C46 127.5(6) . . . . ?
N2 C42 C47 C48 -7.4(10) . . . . ?
C43 C42 C47 C48 174.6(6) . . . . ?
Yb1 C42 C47 C48 -55.3(6) . . . . ?
C46 C47 C48 C49 -82.1(8) . . . . ?
C42 C47 C48 C49 100.9(7) . . . . ?
C46 C47 C48 C55 45.1(10) . . . . ?
C42 C47 C48 C55 -132.0(7) . . . . ?
C47 C48 C49 C50 70.6(10) . . . . ?
C55 C48 C49 C50 -59.2(11) . . . . ?
C47 C48 C49 C54 -116.2(8) . . . . ?
C55 C48 C49 C54 113.9(8) . . . . ?
C47 C48 C49 Yb1 -59.8(5) . . . . ?
C55 C48 C49 Yb1 170.3(5) . . . . ?
N2 Yb1 C49 C50 -130.6(7) . . . . ?
N1 Yb1 C49 C50 113.6(7) . . . . ?
C11 Yb1 C49 C50 26.5(8) . . . . ?
C54 Yb1 C49 C50 105.1(9) . . . . ?
C12 Yb1 C49 C50 24.1(7) . . . . ?
C16 Yb1 C49 C50 -2.2(8) . . . . ?
C42 Yb1 C49 C50 -104.5(7) . . . . ?
C13 Yb1 C49 C50 -0.4(7) . . . . ?
C15 Yb1 C49 C50 -26.7(8) . . . . ?
C14 Yb1 C49 C50 -24.1(7) . . . . ?
C4 Yb1 C49 C50 95.1(7) . . . . ?
N2 Yb1 C49 C54 124.3(6) . . . . ?
N1 Yb1 C49 C54 8.5(6) . . . . ?
C11 Yb1 C49 C54 -78.6(6) . . . . ?
C12 Yb1 C49 C54 -81.0(6) . . . . ?
C16 Yb1 C49 C54 -107.3(6) . . . . ?
C42 Yb1 C49 C54 150.4(6) . . . . ?
C13 Yb1 C49 C54 -105.5(6) . . . . ?
C15 Yb1 C49 C54 -131.8(6) . . . . ?
C14 Yb1 C49 C54 -129.2(6) . . . . ?
C4 Yb1 C49 C54 -10.0(6) . . . . ?
N2 Yb1 C49 C48 -2.1(4) . . . . ?
N1 Yb1 C49 C48 -117.9(4) . . . . ?
C11 Yb1 C49 C48 155.0(4) . . . . ?
C54 Yb1 C49 C48 -126.4(8) . . . . ?
C12 Yb1 C49 C48 152.6(5) . . . . ?
C16 Yb1 C49 C48 126.3(4) . . . . ?
C42 Yb1 C49 C48 23.9(4) . . . . ?
C13 Yb1 C49 C48 128.1(5) . . . . ?
C15 Yb1 C49 C48 101.8(4) . . . . ?
C14 Yb1 C49 C48 104.4(5) . . . . ?
C4 Yb1 C49 C48 -136.5(4) . . . . ?
C54 C49 C50 C51 0.0(15) . . . . ?
C48 C49 C50 C51 173.5(9) . . . . ?
Yb1 C49 C50 C51 -73.7(13) . . . . ?
C49 C50 C51 C52 1.4(18) . . . . ?
C50 C51 C52 C53 -1.0(18) . . . . ?
C51 C52 C53 C54 -0.7(17) . . . . ?
C52 C53 C54 C49 2.2(16) . . . . ?
C52 C53 C54 Yb1 107.3(9) . . . . ?
C50 C49 C54 C53 -1.8(14) . . . . ?
C48 C49 C54 C53 -175.3(8) . . . . ?
Yb1 C49 C54 C53 114.9(10) . . . . ?
C50 C49 C54 Yb1 -116.7(8) . . . . ?
C48 C49 C54 Yb1 69.8(8) . . . . ?
N2 Yb1 C54 C53 179.9(7) . . . . ?
N1 Yb1 C54 C53 62.5(7) . . . . ?
C11 Yb1 C54 C53 -14.7(7) . . . . ?
C12 Yb1 C54 C53 -29.3(7) . . . . ?
C16 Yb1 C54 C53 -31.4(8) . . . . ?
C42 Yb1 C54 C53 -152.3(7) . . . . ?
C13 Yb1 C54 C53 -57.0(7) . . . . ?
C15 Yb1 C54 C53 -65.6(7) . . . . ?
C14 Yb1 C54 C53 -73.4(7) . . . . ?
C49 Yb1 C54 C53 -124.8(10) . . . . ?
C4 Yb1 C54 C53 45.3(7) . . . . ?
N2 Yb1 C54 C49 -55.3(6) . . . . ?
N1 Yb1 C54 C49 -172.7(5) . . . . ?
C11 Yb1 C54 C49 110.1(6) . . . . ?
C12 Yb1 C54 C49 95.4(6) . . . . ?
C16 Yb1 C54 C49 93.4(6) . . . . ?
C42 Yb1 C54 C49 -27.5(6) . . . . ?
C13 Yb1 C54 C49 67.8(6) . . . . ?
C15 Yb1 C54 C49 59.1(6) . . . . ?
C14 Yb1 C54 C49 51.3(6) . . . . ?
C4 Yb1 C54 C49 170.0(6) . . . . ?
C49 C48 C55 C60 157.6(7) . . . . ?
C47 C48 C55 C60 29.7(10) . . . . ?
C49 C48 C55 C56 -24.5(10) . . . . ?
C47 C48 C55 C56 -152.4(8) . . . . ?
C60 C55 C56 C57 0.8(15) . . . . ?
C48 C55 C56 C57 -177.1(9) . . . . ?
C55 C56 C57 C58 -1.5(18) . . . . ?
C56 C57 C58 C59 2.1(18) . . . . ?
C57 C58 C59 C60 -2.0(16) . . . . ?
C56 C55 C60 C59 -0.7(13) . . . . ?
C48 C55 C60 C59 177.2(7) . . . . ?
C58 C59 C60 C55 1.3(14) . . . . ?
C46 C45 C61 C62 63.3(12) . . . . ?
C44 C45 C61 C62 -123.9(10) . . . . ?
C46 C45 C61 C63 -69.6(11) . . . . ?
C44 C45 C61 C63 103.2(9) . . . . ?
C44 C43 C64 C71 -60.7(8) . . . . ?
C42 C43 C64 C71 118.4(7) . . . . ?
C44 C43 C64 C65 66.4(8) . . . . ?
C42 C43 C64 C65 -114.5(7) . . . . ?
C71 C64 C65 C66 -121.8(8) . . . . ?
C43 C64 C65 C66 108.0(8) . . . . ?
C71 C64 C65 C70 54.1(9) . . . . ?
C43 C64 C65 C70 -76.1(9) . . . . ?
C70 C65 C66 C67 -0.6(13) . . . . ?
C64 C65 C66 C67 175.5(8) . . . . ?
C65 C66 C67 C68 2.6(15) . . . . ?
C66 C67 C68 C69 -2.0(15) . . . . ?
C67 C68 C69 C70 -0.5(16) . . . . ?
C68 C69 C70 C65 2.6(15) . . . . ?
C66 C65 C70 C69 -2.0(13) . . . . ?
C64 C65 C70 C69 -178.0(8) . . . . ?
C43 C64 C71 C72 174.8(6) . . . . ?
C65 C64 C71 C72 46.4(8) . . . . ?
C43 C64 C71 C76 -4.8(10) . . . . ?
C65 C64 C71 C76 -133.2(7) . . . . ?
C76 C71 C72 C73 0.5(10) . . . . ?
C64 C71 C72 C73 -179.1(7) . . . . ?
C71 C72 C73 C74 0.9(11) . . . . ?
C72 C73 C74 C75 -0.7(12) . . . . ?
C73 C74 C75 C76 -0.9(12) . . . . ?
C74 C75 C76 C71 2.3(12) . . . . ?
C72 C71 C76 C75 -2.1(11) . . . . ?
C64 C71 C76 C75 177.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.712
_refine_diff_density_min         -1.879
_refine_diff_density_rms         0.121

# start Validation Reply Form
_vrf_PLAT412_compound8           
;
PROBLEM: Short Intra XH3 .. XHn H23 ..H25F 1.34 Ang.
RESPONSE: This is due to disorder of one methyl group
of the isopropyl substituent over two sites.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 1845272'
_audit_update_record             
;
2018-05-25 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H69 N O3 Si Yb'
_chemical_formula_weight         1113.34

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.4277(4)
_cell_length_b                   21.9902(12)
_cell_length_c                   22.7904(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.113(3)
_cell_angle_gamma                90.00
_cell_volume                     5222.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10281
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    1.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36755
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         26.02
_reflns_number_total             10281
_reflns_number_gt                7362
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 Two molecules of THF of solvation were refined in the asymmetric unit with
 their carbon atoms set as anisotropic.The occupancy of the atoms of both was set
 at 0.5, indicating site disorder of the two partially occupied molecules. 
 The largest residual electron density peak (2.18 e-/ang.3) was located close
 to Yb(1).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0362P)²+12.0972P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10281
_refine_ls_number_parameters     688
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.685814(19) 0.205212(11) 0.227784(9) 0.02683(8) Uani 1 1 d . . .
Si1 Si 0.54407(12) 0.19589(7) 0.35237(6) 0.0219(3) Uani 1 1 d . . .
O1 O 0.8387(3) 0.15524(18) 0.16495(15) 0.0354(9) Uani 1 1 d . . .
O2 O 0.8729(3) 0.26084(18) 0.26310(16) 0.0341(9) Uani 1 1 d . . .
N1 N 0.5565(4) 0.24805(19) 0.29972(17) 0.0222(9) Uani 1 1 d . . .
C4 C 0.3450(5) 0.4039(2) 0.2388(2) 0.0290(12) Uani 1 1 d . . .
C5 C 0.3731(4) 0.3952(2) 0.2981(2) 0.0266(12) Uani 1 1 d . . .
H5 H 0.3422 0.4242 0.3251 0.032 Uiso 1 1 calc R . .
C6 C 0.4441(4) 0.3462(2) 0.3203(2) 0.0230(11) Uani 1 1 d . . .
C1 C 0.4881(4) 0.2998(2) 0.28196(19) 0.0191(10) Uani 1 1 d . . .
C2 C 0.4629(4) 0.3099(2) 0.2204(2) 0.0231(11) Uani 1 1 d . . .
C3 C 0.3951(5) 0.3612(2) 0.2012(2) 0.0283(12) Uani 1 1 d . . .
H3 H 0.3823 0.3672 0.1601 0.034 Uiso 1 1 calc R . .
C7 C 0.2671(6) 0.4591(3) 0.2187(3) 0.0443(16) Uani 1 1 d . . .
H7 H 0.2038 0.4661 0.2499 0.053 Uiso 1 1 calc R . .
C8 C 0.1883(7) 0.4514(3) 0.1627(3) 0.063(2) Uani 1 1 d . . .
H8A H 0.2455 0.4470 0.1297 0.095 Uiso 1 1 calc R . .
H8B H 0.1335 0.4871 0.1563 0.095 Uiso 1 1 calc R . .
H8C H 0.1347 0.4150 0.1654 0.095 Uiso 1 1 calc R . .
C9 C 0.3522(7) 0.5150(3) 0.2195(3) 0.0589(19) Uani 1 1 d . . .
H9A H 0.3947 0.5193 0.2584 0.088 Uiso 1 1 calc R . .
H9B H 0.2998 0.5512 0.2109 0.088 Uiso 1 1 calc R . .
H9C H 0.4171 0.5108 0.1898 0.088 Uiso 1 1 calc R . .
C10 C 0.5143(5) 0.2679(3) 0.1747(2) 0.0271(12) Uani 1 1 d . . .
C11 C 0.4522(5) 0.2101(3) 0.1644(2) 0.0269(12) Uani 1 1 d . . .
C12 C 0.5066(5) 0.1609(3) 0.1322(2) 0.0300(12) Uani 1 1 d . . .
H12 H 0.5860 0.1670 0.1139 0.036 Uiso 1 1 calc R . .
C13 C 0.4470(5) 0.1052(3) 0.1270(2) 0.0359(14) Uani 1 1 d . . .
H13 H 0.4860 0.0741 0.1048 0.043 Uiso 1 1 calc R . .
C14 C 0.3324(5) 0.0931(3) 0.1531(3) 0.0407(15) Uani 1 1 d . . .
H14 H 0.2915 0.0546 0.1489 0.049 Uiso 1 1 calc R . .
C15 C 0.2787(5) 0.1400(3) 0.1859(2) 0.0379(14) Uani 1 1 d . . .
H15 H 0.2006 0.1327 0.2050 0.045 Uiso 1 1 calc R . .
C16 C 0.3357(5) 0.1961(3) 0.1914(2) 0.0297(12) Uani 1 1 d . . .
H16 H 0.2957 0.2266 0.2140 0.036 Uiso 1 1 calc R . .
C17 C 0.6098(5) 0.2939(3) 0.1366(2) 0.0267(12) Uani 1 1 d . . .
C18 C 0.6256(5) 0.2764(3) 0.0777(2) 0.0356(14) Uani 1 1 d . . .
H18 H 0.5708 0.2460 0.0610 0.043 Uiso 1 1 calc R . .
C19 C 0.7177(6) 0.3020(3) 0.0436(2) 0.0410(15) Uani 1 1 d . . .
H19 H 0.7250 0.2891 0.0041 0.049 Uiso 1 1 calc R . .
C20 C 0.7997(6) 0.3463(3) 0.0663(3) 0.0449(16) Uani 1 1 d . . .
H20 H 0.8641 0.3634 0.0429 0.054 Uiso 1 1 calc R . .
C21 C 0.7863(5) 0.3655(3) 0.1238(2) 0.0397(15) Uani 1 1 d . . .
H21 H 0.8420 0.3958 0.1399 0.048 Uiso 1 1 calc R . .
C22 C 0.6927(5) 0.3408(3) 0.1577(2) 0.0325(13) Uani 1 1 d . . .
H22 H 0.6835 0.3557 0.1964 0.039 Uiso 1 1 calc R . .
C23 C 0.4825(4) 0.3461(2) 0.3855(2) 0.0219(11) Uani 1 1 d . . .
H23 H 0.4914 0.3026 0.3978 0.026 Uiso 1 1 calc R . .
C24 C 0.3796(4) 0.3745(2) 0.4234(2) 0.0237(11) Uani 1 1 d . . .
C29 C 0.3892(5) 0.4332(3) 0.4452(2) 0.0279(12) Uani 1 1 d . . .
H29 H 0.4635 0.4566 0.4381 0.033 Uiso 1 1 calc R . .
C28 C 0.2920(5) 0.4583(3) 0.4774(2) 0.0371(14) Uani 1 1 d . . .
H28 H 0.3000 0.4986 0.4921 0.044 Uiso 1 1 calc R . .
C27 C 0.1837(5) 0.4246(3) 0.4881(2) 0.0378(15) Uani 1 1 d . . .
H27 H 0.1164 0.4418 0.5096 0.045 Uiso 1 1 calc R . .
C26 C 0.1736(5) 0.3660(3) 0.4673(2) 0.0387(15) Uani 1 1 d . . .
H26 H 0.0996 0.3425 0.4749 0.046 Uiso 1 1 calc R . .
C25 C 0.2717(5) 0.3410(3) 0.4352(2) 0.0321(13) Uani 1 1 d . . .
H25 H 0.2643 0.3003 0.4213 0.038 Uiso 1 1 calc R . .
C34 C 0.8045(5) 0.3873(3) 0.4604(2) 0.0317(13) Uani 1 1 d . . .
H34 H 0.8539 0.3751 0.4942 0.038 Uiso 1 1 calc R . .
C35 C 0.6872(4) 0.3603(2) 0.4473(2) 0.0253(11) Uani 1 1 d . . .
H35 H 0.6561 0.3300 0.4730 0.030 Uiso 1 1 calc R . .
C30 C 0.6132(4) 0.3763(2) 0.3974(2) 0.0239(11) Uani 1 1 d . . .
C31 C 0.6601(4) 0.4217(2) 0.3615(2) 0.0266(12) Uani 1 1 d . . .
H31 H 0.6116 0.4338 0.3274 0.032 Uiso 1 1 calc R . .
C32 C 0.7769(5) 0.4496(3) 0.3750(2) 0.0324(13) Uani 1 1 d . . .
H32 H 0.8070 0.4809 0.3503 0.039 Uiso 1 1 calc R . .
C33 C 0.8500(5) 0.4323(3) 0.4240(2) 0.0323(13) Uani 1 1 d . . .
H33 H 0.9305 0.4510 0.4327 0.039 Uiso 1 1 calc R . .
C37 C 0.2681(5) 0.2022(3) 0.3458(2) 0.0323(13) Uani 1 1 d . . .
H37 H 0.2805 0.2365 0.3213 0.039 Uiso 1 1 calc R . .
C36 C 0.3749(4) 0.1717(2) 0.3690(2) 0.0251(11) Uani 1 1 d . . .
C41 C 0.3523(5) 0.1211(3) 0.4045(2) 0.0349(13) Uani 1 1 d . . .
H41 H 0.4228 0.0988 0.4211 0.042 Uiso 1 1 calc R . .
C40 C 0.2277(6) 0.1031(3) 0.4157(2) 0.0414(15) Uani 1 1 d . . .
H40 H 0.2143 0.0685 0.4397 0.050 Uiso 1 1 calc R . .
C39 C 0.1240(5) 0.1345(3) 0.3928(3) 0.0385(14) Uani 1 1 d . . .
H39 H 0.0395 0.1221 0.4013 0.046 Uiso 1 1 calc R . .
C38 C 0.1426(5) 0.1841(3) 0.3572(3) 0.0400(14) Uani 1 1 d . . .
H38 H 0.0713 0.2058 0.3407 0.048 Uiso 1 1 calc R . .
C42 C 0.6206(5) 0.1235(2) 0.3213(2) 0.0262(11) Uani 1 1 d . . .
C43 C 0.5536(5) 0.0931(3) 0.2755(2) 0.0314(13) Uani 1 1 d . . .
H43 H 0.4784 0.1111 0.2585 0.038 Uiso 1 1 calc R . .
C44 C 0.5941(5) 0.0376(3) 0.2546(2) 0.0364(14) Uani 1 1 d . . .
H44 H 0.5463 0.0182 0.2237 0.044 Uiso 1 1 calc R . .
C45 C 0.7031(5) 0.0101(3) 0.2781(2) 0.0345(13) Uani 1 1 d . . .
H45 H 0.7309 -0.0280 0.2636 0.041 Uiso 1 1 calc R . .
C46 C 0.7708(6) 0.0388(3) 0.3230(2) 0.0414(15) Uani 1 1 d . . .
H46 H 0.8464 0.0206 0.3395 0.050 Uiso 1 1 calc R . .
C47 C 0.7293(5) 0.0942(3) 0.3441(2) 0.0374(14) Uani 1 1 d . . .
H47 H 0.7772 0.1130 0.3754 0.045 Uiso 1 1 calc R . .
C48 C 0.6342(5) 0.2069(2) 0.4251(2) 0.0237(11) Uani 1 1 d . . .
C49 C 0.5764(5) 0.2063(2) 0.4792(2) 0.0280(12) Uani 1 1 d . . .
H49 H 0.4859 0.2017 0.4801 0.034 Uiso 1 1 calc R . .
C50 C 0.6470(6) 0.2122(3) 0.5322(2) 0.0370(14) Uani 1 1 d . . .
H50 H 0.6044 0.2114 0.5683 0.044 Uiso 1 1 calc R . .
C51 C 0.7782(6) 0.2191(3) 0.5322(2) 0.0407(15) Uani 1 1 d . . .
H51 H 0.8266 0.2227 0.5681 0.049 Uiso 1 1 calc R . .
C52 C 0.8393(5) 0.2206(3) 0.4787(2) 0.0355(14) Uani 1 1 d . . .
H52 H 0.9298 0.2253 0.4781 0.043 Uiso 1 1 calc R . .
C53 C 0.7675(5) 0.2151(2) 0.4266(2) 0.0286(12) Uani 1 1 d . . .
H53 H 0.8102 0.2170 0.3905 0.034 Uiso 1 1 calc R . .
C54 C 0.8708(6) 0.1741(3) 0.1053(2) 0.0454(16) Uani 1 1 d . . .
H54A H 0.8864 0.2185 0.1037 0.054 Uiso 1 1 calc R . .
H54B H 0.8006 0.1636 0.0767 0.054 Uiso 1 1 calc R . .
C55 C 0.9900(5) 0.1395(3) 0.0928(2) 0.0423(16) Uani 1 1 d . . .
H55A H 1.0673 0.1608 0.1088 0.051 Uiso 1 1 calc R . .
H55B H 0.9983 0.1333 0.0501 0.051 Uiso 1 1 calc R . .
C56 C 0.9700(5) 0.0797(3) 0.1240(3) 0.0396(14) Uani 1 1 d . . .
H56A H 1.0526 0.0591 0.1333 0.047 Uiso 1 1 calc R . .
H56B H 0.9135 0.0522 0.1004 0.047 Uiso 1 1 calc R . .
C57 C 0.9059(5) 0.1006(3) 0.1797(3) 0.0395(14) Uani 1 1 d . . .
H57A H 0.8456 0.0692 0.1931 0.047 Uiso 1 1 calc R . .
H57B H 0.9711 0.1082 0.2115 0.047 Uiso 1 1 calc R . .
C58 C 0.9908(5) 0.2644(3) 0.2304(3) 0.0443(16) Uani 1 1 d . . .
H58A H 0.9710 0.2725 0.1883 0.053 Uiso 1 1 calc R . .
H58B H 1.0397 0.2259 0.2339 0.053 Uiso 1 1 calc R . .
C59 C 1.0660(6) 0.3161(3) 0.2579(3) 0.0569(19) Uani 1 1 d . . .
H59A H 1.1242 0.3012 0.2901 0.068 Uiso 1 1 calc R . .
H59B H 1.1175 0.3370 0.2283 0.068 Uiso 1 1 calc R . .
C60 C 0.9674(6) 0.3573(3) 0.2807(3) 0.0556(19) Uani 1 1 d . . .
H60A H 0.9332 0.3849 0.2496 0.067 Uiso 1 1 calc R . .
H60B H 1.0026 0.3819 0.3139 0.067 Uiso 1 1 calc R . .
C61 C 0.8657(5) 0.3145(3) 0.3004(3) 0.0395(15) Uani 1 1 d . . .
H61A H 0.8814 0.3034 0.3421 0.047 Uiso 1 1 calc R . .
H61B H 0.7799 0.3336 0.2960 0.047 Uiso 1 1 calc R . .
O200 O 0.071(3) 0.009(2) 0.5372(12) 0.159(11) Uani 0.50 1 d PDU A -1
C200 C -0.035(3) 0.0513(16) 0.5139(15) 0.096(9) Uani 0.50 1 d PDU A -1
H20B H -0.1106 0.0493 0.5390 0.115 Uiso 0.50 1 calc PR A -1
H20A H -0.0045 0.0939 0.5125 0.115 Uiso 0.50 1 calc PR A -1
C201 C -0.0663(19) 0.0293(11) 0.4568(9) 0.069(6) Uani 0.50 1 d PU A -1
H20C H -0.1600 0.0314 0.4484 0.083 Uiso 0.50 1 calc PR A -1
H20D H -0.0223 0.0536 0.4269 0.083 Uiso 0.50 1 calc PR A -1
C202 C -0.023(2) -0.0316(15) 0.4564(13) 0.078(8) Uani 0.50 1 d PU A -1
H20E H 0.0043 -0.0415 0.4165 0.094 Uiso 0.50 1 calc PR A -1
H20F H -0.0968 -0.0584 0.4648 0.094 Uiso 0.50 1 calc PR A -1
C203 C 0.086(3) -0.0458(19) 0.5001(18) 0.113(11) Uani 0.50 1 d PDU A -1
H20G H 0.0721 -0.0840 0.5220 0.136 Uiso 0.50 1 calc PR A -1
H20H H 0.1704 -0.0472 0.4815 0.136 Uiso 0.50 1 calc PR A -1
O100 O 0.436(2) -0.0278(9) 0.4827(9) 0.141(7) Uani 0.50 1 d PDU B -1
C100 C 0.4291(15) 0.0061(7) 0.5401(7) 0.047(4) Uani 0.50 1 d PDU B -1
H10A H 0.4620 -0.0199 0.5728 0.056 Uiso 0.50 1 calc PR B -1
H10B H 0.3389 0.0168 0.5475 0.056 Uiso 0.50 1 calc PR B -1
C101 C 0.5114(17) 0.0646(8) 0.5363(8) 0.071(5) Uani 0.50 1 d PU B -1
H10C H 0.4609 0.0985 0.5186 0.085 Uiso 0.50 1 calc PR B -1
H10D H 0.5453 0.0771 0.5756 0.085 Uiso 0.50 1 calc PR B -1
C102 C 0.621(2) 0.0457(11) 0.4966(12) 0.101(7) Uani 0.50 1 d PDU B -1
H10E H 0.6947 0.0292 0.5201 0.122 Uiso 0.50 1 calc PR B -1
H10F H 0.6501 0.0805 0.4730 0.122 Uiso 0.50 1 calc PR B -1
C103 C 0.557(3) -0.0052(19) 0.4558(17) 0.178(13) Uani 0.50 1 d PDU B -1
H10G H 0.5367 0.0117 0.4163 0.214 Uiso 0.50 1 calc PR B -1
H10H H 0.6178 -0.0394 0.4516 0.214 Uiso 0.50 1 calc PR B -1


_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 N1 2.357(4) . ?
Yb1 O2 2.415(4) . ?
Yb1 O1 2.443(3) . ?
Yb1 C10 2.530(5) . ?
Yb1 C11 2.789(5) . ?
Yb1 C42 2.888(5) . ?
Yb1 C17 2.937(5) . ?
Yb1 C12 2.981(5) . ?
Yb1 C43 3.046(5) . ?
Yb1 C1 3.208(5) . ?
Yb1 Si1 3.2556(13) . ?
Si1 N1 1.669(4) . ?
Si1 C48 1.891(5) . ?
Si1 C36 1.895(5) . ?
Si1 C42 1.928(5) . ?
O1 C57 1.424(7) . ?
O1 C54 1.472(6) . ?
O2 C61 1.458(7) . ?
O2 C58 1.463(6) . ?
N1 C1 1.396(6) . ?
C4 C5 1.385(7) . ?
C4 C3 1.388(7) . ?
C4 C7 1.521(8) . ?
C5 C6 1.392(7) . ?
C5 H5 0.9500 . ?
C6 C1 1.429(7) . ?
C6 C23 1.525(6) . ?
C1 C2 1.434(6) . ?
C2 C3 1.393(7) . ?
C2 C10 1.508(7) . ?
C3 H3 0.9500 . ?
C7 C8 1.503(8) . ?
C7 C9 1.516(9) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.442(7) . ?
C10 C17 1.461(7) . ?
C11 C16 1.414(7) . ?
C11 C12 1.435(7) . ?
C12 C13 1.378(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.412(7) . ?
C17 C22 1.418(8) . ?
C18 C19 1.378(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C30 1.531(7) . ?
C23 C24 1.534(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.380(7) . ?
C24 C29 1.385(7) . ?
C29 C28 1.388(7) . ?
C29 H29 0.9500 . ?
C28 C27 1.379(8) . ?
C28 H28 0.9500 . ?
C27 C26 1.376(8) . ?
C27 H27 0.9500 . ?
C26 C25 1.393(7) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
C34 C35 1.383(7) . ?
C34 C33 1.385(8) . ?
C34 H34 0.9500 . ?
C35 C30 1.397(7) . ?
C35 H35 0.9500 . ?
C30 C31 1.391(7) . ?
C31 C32 1.388(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C37 C36 1.387(7) . ?
C37 C38 1.401(7) . ?
C37 H37 0.9500 . ?
C36 C41 1.402(7) . ?
C41 C40 1.391(7) . ?
C41 H41 0.9500 . ?
C40 C39 1.371(8) . ?
C40 H40 0.9500 . ?
C39 C38 1.377(8) . ?
C39 H39 0.9500 . ?
C38 H38 0.9500 . ?
C42 C47 1.387(7) . ?
C42 C43 1.403(7) . ?
C43 C44 1.382(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(8) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.391(7) . ?
C48 C53 1.401(7) . ?
C49 C50 1.398(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.397(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.493(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.514(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.526(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.503(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.480(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.499(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
O200 C203 1.488(19) . ?
O200 C200 1.524(18) . ?
C200 C201 1.42(4) . ?
C200 H20B 0.9900 . ?
C200 H20A 0.9900 . ?
C201 C202 1.41(4) . ?
C201 H20C 0.9900 . ?
C201 H20D 0.9900 . ?
C202 C203 1.52(3) . ?
C202 H20E 0.9900 . ?
C202 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C203 H20H 0.9900 . ?
O100 C100 1.508(16) . ?
O100 C103 1.509(19) . ?
C100 C101 1.55(2) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.54(3) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C103 1.585(19) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Yb1 O2 92.38(13) . . ?
N1 Yb1 O1 171.82(12) . . ?
O2 Yb1 O1 83.49(12) . . ?
N1 Yb1 C10 72.72(14) . . ?
O2 Yb1 C10 115.57(15) . . ?
O1 Yb1 C10 115.43(14) . . ?
N1 Yb1 C11 80.43(14) . . ?
O2 Yb1 C11 146.38(15) . . ?
O1 Yb1 C11 106.87(13) . . ?
C10 Yb1 C11 30.97(16) . . ?
N1 Yb1 C42 65.13(14) . . ?
O2 Yb1 C42 106.18(13) . . ?
O1 Yb1 C42 109.20(13) . . ?
C10 Yb1 C42 120.70(15) . . ?
C11 Yb1 C42 100.44(15) . . ?
N1 Yb1 C17 94.59(14) . . ?
O2 Yb1 C17 95.33(14) . . ?
O1 Yb1 C17 92.82(13) . . ?
C10 Yb1 C17 29.82(14) . . ?
C11 Yb1 C17 53.15(15) . . ?
C42 Yb1 C17 150.51(13) . . ?
N1 Yb1 C12 106.25(14) . . ?
O2 Yb1 C12 152.35(14) . . ?
O1 Yb1 C12 80.19(13) . . ?
C10 Yb1 C12 54.22(16) . . ?
C11 Yb1 C12 28.56(14) . . ?
C42 Yb1 C12 100.23(15) . . ?
C17 Yb1 C12 63.55(15) . . ?
N1 Yb1 C43 78.30(14) . . ?
O2 Yb1 C43 131.43(13) . . ?
O1 Yb1 C43 99.14(14) . . ?
C10 Yb1 C43 106.90(16) . . ?
C11 Yb1 C43 79.51(15) . . ?
C42 Yb1 C43 27.19(14) . . ?
C17 Yb1 C43 132.57(14) . . ?
C12 Yb1 C43 73.55(15) . . ?
N1 Yb1 C1 23.21(13) . . ?
O2 Yb1 C1 93.78(12) . . ?
O1 Yb1 C1 163.72(12) . . ?
C10 Yb1 C1 51.55(13) . . ?
C11 Yb1 C1 67.22(13) . . ?
C42 Yb1 C1 87.00(13) . . ?
C17 Yb1 C1 71.39(12) . . ?
C12 Yb1 C1 95.67(13) . . ?
C43 Yb1 C1 94.70(13) . . ?
N1 Yb1 Si1 29.40(10) . . ?
O2 Yb1 Si1 97.37(9) . . ?
O1 Yb1 Si1 144.10(9) . . ?
C10 Yb1 Si1 96.66(11) . . ?
C11 Yb1 Si1 92.19(10) . . ?
C42 Yb1 Si1 35.96(10) . . ?
C17 Yb1 Si1 122.63(10) . . ?
C12 Yb1 Si1 108.93(11) . . ?
C43 Yb1 Si1 53.95(10) . . ?
C1 Yb1 Si1 52.14(8) . . ?
N1 Si1 C48 119.6(2) . . ?
N1 Si1 C36 115.8(2) . . ?
C48 Si1 C36 107.2(2) . . ?
N1 Si1 C42 105.0(2) . . ?
C48 Si1 C42 103.2(2) . . ?
C36 Si1 C42 104.1(2) . . ?
N1 Si1 Yb1 43.90(14) . . ?
C48 Si1 Yb1 122.00(16) . . ?
C36 Si1 Yb1 130.44(15) . . ?
C42 Si1 Yb1 61.58(15) . . ?
C57 O1 C54 109.2(4) . . ?
C57 O1 Yb1 124.5(3) . . ?
C54 O1 Yb1 126.2(3) . . ?
C61 O2 C58 108.4(4) . . ?
C61 O2 Yb1 123.1(3) . . ?
C58 O2 Yb1 122.7(3) . . ?
C1 N1 Si1 135.8(3) . . ?
C1 N1 Yb1 115.1(3) . . ?
Si1 N1 Yb1 106.7(2) . . ?
C5 C4 C3 116.0(5) . . ?
C5 C4 C7 119.7(5) . . ?
C3 C4 C7 124.2(5) . . ?
C4 C5 C6 123.5(5) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 C23 118.1(4) . . ?
C1 C6 C23 121.1(4) . . ?
N1 C1 C6 125.2(4) . . ?
N1 C1 C2 118.9(4) . . ?
C6 C1 C2 115.8(4) . . ?
N1 C1 Yb1 41.7(2) . . ?
C6 C1 Yb1 157.4(3) . . ?
C2 C1 Yb1 79.7(3) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 C10 117.9(4) . . ?
C1 C2 C10 121.6(4) . . ?
C4 C3 C2 123.4(5) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C8 C7 C9 113.8(6) . . ?
C8 C7 C4 115.8(5) . . ?
C9 C7 C4 109.7(5) . . ?
C8 C7 H7 105.5 . . ?
C9 C7 H7 105.5 . . ?
C4 C7 H7 105.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C17 124.2(4) . . ?
C11 C10 C2 119.0(4) . . ?
C17 C10 C2 115.9(5) . . ?
C11 C10 Yb1 84.5(3) . . ?
C17 C10 Yb1 90.7(3) . . ?
C2 C10 Yb1 105.4(3) . . ?
C16 C11 C12 114.9(5) . . ?
C16 C11 C10 120.6(5) . . ?
C12 C11 C10 124.2(5) . . ?
C16 C11 Yb1 120.9(3) . . ?
C12 C11 Yb1 83.2(3) . . ?
C10 C11 Yb1 64.6(3) . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 Yb1 128.5(4) . . ?
C11 C12 Yb1 68.2(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
Yb1 C12 H12 75.0 . . ?
C12 C13 C14 122.0(5) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 117.2(6) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
C16 C15 C14 121.9(5) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C11 122.1(5) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C18 C17 C22 115.3(5) . . ?
C18 C17 C10 124.3(5) . . ?
C22 C17 C10 120.4(4) . . ?
C18 C17 Yb1 117.0(4) . . ?
C22 C17 Yb1 95.7(3) . . ?
C10 C17 Yb1 59.5(3) . . ?
C19 C18 C17 122.3(6) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 119.0(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 122.2(5) . . ?
C21 C22 H22 118.9 . . ?
C17 C22 H22 118.9 . . ?
C6 C23 C30 111.9(4) . . ?
C6 C23 C24 112.6(4) . . ?
C30 C23 C24 111.2(4) . . ?
C6 C23 H23 106.9 . . ?
C30 C23 H23 106.9 . . ?
C24 C23 H23 106.9 . . ?
C25 C24 C29 118.4(5) . . ?
C25 C24 C23 119.0(5) . . ?
C29 C24 C23 122.6(4) . . ?
C24 C29 C28 121.1(5) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C27 C28 C29 119.8(6) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C26 C27 C28 119.7(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C24 C25 C26 120.7(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C30 121.7(5) . . ?
C34 C35 H35 119.2 . . ?
C30 C35 H35 119.2 . . ?
C31 C30 C35 117.6(5) . . ?
C31 C30 C23 122.5(4) . . ?
C35 C30 C23 119.8(4) . . ?
C32 C31 C30 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C31 120.7(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.3(5) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C36 C37 C38 122.3(5) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C37 C36 C41 117.0(4) . . ?
C37 C36 Si1 121.9(4) . . ?
C41 C36 Si1 121.1(4) . . ?
C40 C41 C36 120.6(5) . . ?
C40 C41 H41 119.7 . . ?
C36 C41 H41 119.7 . . ?
C39 C40 C41 121.0(6) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C38 C37 119.1(5) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C47 C42 C43 115.8(5) . . ?
C47 C42 Si1 126.1(4) . . ?
C43 C42 Si1 117.7(4) . . ?
C47 C42 Yb1 110.7(3) . . ?
C43 C42 Yb1 82.7(3) . . ?
Si1 C42 Yb1 82.46(18) . . ?
C44 C43 C42 121.8(5) . . ?
C44 C43 Yb1 116.3(4) . . ?
C42 C43 Yb1 70.1(3) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
Yb1 C43 H43 83.9 . . ?
C45 C44 C43 120.7(5) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 118.8(5) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C47 120.3(5) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C42 122.6(5) . . ?
C46 C47 H47 118.7 . . ?
C42 C47 H47 118.7 . . ?
C49 C48 C53 116.3(4) . . ?
C49 C48 Si1 123.9(4) . . ?
C53 C48 Si1 119.8(4) . . ?
C48 C49 C50 122.2(5) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C51 C50 C49 120.1(5) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 119.3(5) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C53 C52 C51 119.8(5) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C48 122.3(5) . . ?
C52 C53 H53 118.8 . . ?
C48 C53 H53 118.8 . . ?
O1 C54 C55 104.6(5) . . ?
O1 C54 H54A 110.8 . . ?
C55 C54 H54A 110.8 . . ?
O1 C54 H54B 110.8 . . ?
C55 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
C54 C55 C56 102.8(5) . . ?
C54 C55 H55A 111.2 . . ?
C56 C55 H55A 111.2 . . ?
C54 C55 H55B 111.2 . . ?
C56 C55 H55B 111.2 . . ?
H55A C55 H55B 109.1 . . ?
C55 C56 C57 101.7(5) . . ?
C55 C56 H56A 111.4 . . ?
C57 C56 H56A 111.4 . . ?
C55 C56 H56B 111.4 . . ?
C57 C56 H56B 111.4 . . ?
H56A C56 H56B 109.3 . . ?
O1 C57 C56 106.5(5) . . ?
O1 C57 H57A 110.4 . . ?
C56 C57 H57A 110.4 . . ?
O1 C57 H57B 110.4 . . ?
C56 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
O2 C58 C59 105.3(5) . . ?
O2 C58 H58A 110.7 . . ?
C59 C58 H58A 110.7 . . ?
O2 C58 H58B 110.7 . . ?
C59 C58 H58B 110.7 . . ?
H58A C58 H58B 108.8 . . ?
C60 C59 C58 104.6(5) . . ?
C60 C59 H59A 110.8 . . ?
C58 C59 H59A 110.8 . . ?
C60 C59 H59B 110.8 . . ?
C58 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
C59 C60 C61 103.2(5) . . ?
C59 C60 H60A 111.1 . . ?
C61 C60 H60A 111.1 . . ?
C59 C60 H60B 111.1 . . ?
C61 C60 H60B 111.1 . . ?
H60A C60 H60B 109.1 . . ?
O2 C61 C60 106.3(4) . . ?
O2 C61 H61A 110.5 . . ?
C60 C61 H61A 110.5 . . ?
O2 C61 H61B 110.5 . . ?
C60 C61 H61B 110.5 . . ?
H61A C61 H61B 108.7 . . ?
C203 O200 C200 113(2) . . ?
C201 C200 O200 105(2) . . ?
C201 C200 H20B 110.8 . . ?
O200 C200 H20B 110.8 . . ?
C201 C200 H20A 110.8 . . ?
O200 C200 H20A 110.8 . . ?
H20B C200 H20A 108.9 . . ?
C202 C201 C200 105(3) . . ?
C202 C201 H20C 110.7 . . ?
C200 C201 H20C 110.7 . . ?
C202 C201 H20D 110.7 . . ?
C200 C201 H20D 110.7 . . ?
H20C C201 H20D 108.8 . . ?
C201 C202 C203 115(2) . . ?
C201 C202 H20E 108.5 . . ?
C203 C202 H20E 108.5 . . ?
C201 C202 H20F 108.5 . . ?
C203 C202 H20F 108.5 . . ?
H20E C202 H20F 107.5 . . ?
O200 C203 C202 96(2) . . ?
O200 C203 H20G 112.5 . . ?
C202 C203 H20G 112.5 . . ?
O200 C203 H20H 112.5 . . ?
C202 C203 H20H 112.5 . . ?
H20G C203 H20H 110.0 . . ?
C100 O100 C103 104.9(17) . . ?
O100 C100 C101 108.5(12) . . ?
O100 C100 H10A 110.0 . . ?
C101 C100 H10A 110.0 . . ?
O100 C100 H10B 110.0 . . ?
C101 C100 H10B 110.0 . . ?
H10A C100 H10B 108.4 . . ?
C102 C101 C100 103.4(15) . . ?
C102 C101 H10C 111.1 . . ?
C100 C101 H10C 111.1 . . ?
C102 C101 H10D 111.1 . . ?
C100 C101 H10D 111.1 . . ?
H10C C101 H10D 109.0 . . ?
C101 C102 C103 103(2) . . ?
C101 C102 H10E 111.1 . . ?
C103 C102 H10E 111.1 . . ?
C101 C102 H10F 111.1 . . ?
C103 C102 H10F 111.1 . . ?
H10E C102 H10F 109.0 . . ?
O100 C103 C102 110(2) . . ?
O100 C103 H10G 109.8 . . ?
C102 C103 H10G 109.8 . . ?
O100 C103 H10H 109.8 . . ?
C102 C103 H10H 109.8 . . ?
H10G C103 H10H 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Yb1 Si1 N1 81.7(2) . . . . ?
O1 Yb1 Si1 N1 170.8(2) . . . . ?
C10 Yb1 Si1 N1 -35.3(2) . . . . ?
C11 Yb1 Si1 N1 -66.0(2) . . . . ?
C42 Yb1 Si1 N1 -170.8(3) . . . . ?
C17 Yb1 Si1 N1 -19.5(2) . . . . ?
C12 Yb1 Si1 N1 -89.6(2) . . . . ?
C43 Yb1 Si1 N1 -141.3(2) . . . . ?
C1 Yb1 Si1 N1 -7.4(2) . . . . ?
N1 Yb1 Si1 C48 -100.9(3) . . . . ?
O2 Yb1 Si1 C48 -19.2(2) . . . . ?
O1 Yb1 Si1 C48 69.8(2) . . . . ?
C10 Yb1 Si1 C48 -136.2(2) . . . . ?
C11 Yb1 Si1 C48 -166.9(2) . . . . ?
C42 Yb1 Si1 C48 88.2(3) . . . . ?
C17 Yb1 Si1 C48 -120.4(2) . . . . ?
C12 Yb1 Si1 C48 169.4(2) . . . . ?
C43 Yb1 Si1 C48 117.7(2) . . . . ?
C1 Yb1 Si1 C48 -108.3(2) . . . . ?
N1 Yb1 Si1 C36 86.5(3) . . . . ?
O2 Yb1 Si1 C36 168.2(2) . . . . ?
O1 Yb1 Si1 C36 -102.8(3) . . . . ?
C10 Yb1 Si1 C36 51.2(3) . . . . ?
C11 Yb1 Si1 C36 20.5(3) . . . . ?
C42 Yb1 Si1 C36 -84.4(3) . . . . ?
C17 Yb1 Si1 C36 67.0(3) . . . . ?
C12 Yb1 Si1 C36 -3.2(3) . . . . ?
C43 Yb1 Si1 C36 -54.9(3) . . . . ?
C1 Yb1 Si1 C36 79.1(3) . . . . ?
N1 Yb1 Si1 C42 170.8(3) . . . . ?
O2 Yb1 Si1 C42 -107.46(19) . . . . ?
O1 Yb1 Si1 C42 -18.4(2) . . . . ?
C10 Yb1 Si1 C42 135.6(2) . . . . ?
C11 Yb1 Si1 C42 104.8(2) . . . . ?
C17 Yb1 Si1 C42 151.4(2) . . . . ?
C12 Yb1 Si1 C42 81.2(2) . . . . ?
C43 Yb1 Si1 C42 29.5(2) . . . . ?
C1 Yb1 Si1 C42 163.5(2) . . . . ?
N1 Yb1 O1 C57 32.1(12) . . . . ?
O2 Yb1 O1 C57 92.0(4) . . . . ?
C10 Yb1 O1 C57 -152.7(4) . . . . ?
C11 Yb1 O1 C57 -120.7(4) . . . . ?
C42 Yb1 O1 C57 -12.9(4) . . . . ?
C17 Yb1 O1 C57 -172.9(4) . . . . ?
C12 Yb1 O1 C57 -110.4(4) . . . . ?
C43 Yb1 O1 C57 -39.0(4) . . . . ?
C1 Yb1 O1 C57 173.2(4) . . . . ?
Si1 Yb1 O1 C57 -1.6(5) . . . . ?
N1 Yb1 O1 C54 -151.6(9) . . . . ?
O2 Yb1 O1 C54 -91.7(4) . . . . ?
C10 Yb1 O1 C54 23.6(5) . . . . ?
C11 Yb1 O1 C54 55.6(4) . . . . ?
C42 Yb1 O1 C54 163.4(4) . . . . ?
C17 Yb1 O1 C54 3.4(4) . . . . ?
C12 Yb1 O1 C54 65.9(4) . . . . ?
C43 Yb1 O1 C54 137.3(4) . . . . ?
C1 Yb1 O1 C54 -10.5(7) . . . . ?
Si1 Yb1 O1 C54 174.7(3) . . . . ?
N1 Yb1 O2 C61 -18.3(4) . . . . ?
O1 Yb1 O2 C61 168.8(4) . . . . ?
C10 Yb1 O2 C61 53.7(4) . . . . ?
C11 Yb1 O2 C61 57.9(5) . . . . ?
C42 Yb1 O2 C61 -83.1(4) . . . . ?
C17 Yb1 O2 C61 76.5(4) . . . . ?
C12 Yb1 O2 C61 114.7(4) . . . . ?
C43 Yb1 O2 C61 -94.8(4) . . . . ?
C1 Yb1 O2 C61 4.9(4) . . . . ?
Si1 Yb1 O2 C61 -47.4(4) . . . . ?
N1 Yb1 O2 C58 -168.5(4) . . . . ?
O1 Yb1 O2 C58 18.6(4) . . . . ?
C10 Yb1 O2 C58 -96.5(4) . . . . ?
C11 Yb1 O2 C58 -92.3(5) . . . . ?
C42 Yb1 O2 C58 126.7(4) . . . . ?
C17 Yb1 O2 C58 -73.7(4) . . . . ?
C12 Yb1 O2 C58 -35.5(6) . . . . ?
C43 Yb1 O2 C58 115.0(4) . . . . ?
C1 Yb1 O2 C58 -145.3(4) . . . . ?
Si1 Yb1 O2 C58 162.4(4) . . . . ?
C48 Si1 N1 C1 -92.7(5) . . . . ?
C36 Si1 N1 C1 38.0(5) . . . . ?
C42 Si1 N1 C1 152.2(5) . . . . ?
Yb1 Si1 N1 C1 160.5(6) . . . . ?
C48 Si1 N1 Yb1 106.8(2) . . . . ?
C36 Si1 N1 Yb1 -122.5(2) . . . . ?
C42 Si1 N1 Yb1 -8.3(2) . . . . ?
O2 Yb1 N1 C1 94.1(3) . . . . ?
O1 Yb1 N1 C1 153.5(8) . . . . ?
C10 Yb1 N1 C1 -22.0(3) . . . . ?
C11 Yb1 N1 C1 -52.9(3) . . . . ?
C42 Yb1 N1 C1 -159.2(4) . . . . ?
C17 Yb1 N1 C1 -1.5(3) . . . . ?
C12 Yb1 N1 C1 -65.3(3) . . . . ?
C43 Yb1 N1 C1 -134.1(3) . . . . ?
Si1 Yb1 N1 C1 -165.1(4) . . . . ?
O2 Yb1 N1 Si1 -100.84(19) . . . . ?
O1 Yb1 N1 Si1 -41.4(10) . . . . ?
C10 Yb1 N1 Si1 143.1(2) . . . . ?
C11 Yb1 N1 Si1 112.2(2) . . . . ?
C42 Yb1 N1 Si1 5.91(17) . . . . ?
C17 Yb1 N1 Si1 163.62(19) . . . . ?
C12 Yb1 N1 Si1 99.9(2) . . . . ?
C43 Yb1 N1 Si1 31.05(19) . . . . ?
C1 Yb1 N1 Si1 165.1(4) . . . . ?
C3 C4 C5 C6 -1.6(8) . . . . ?
C7 C4 C5 C6 -179.8(5) . . . . ?
C4 C5 C6 C1 -2.7(8) . . . . ?
C4 C5 C6 C23 172.4(5) . . . . ?
Si1 N1 C1 C6 45.6(7) . . . . ?
Yb1 N1 C1 C6 -155.0(4) . . . . ?
Si1 N1 C1 C2 -137.1(4) . . . . ?
Yb1 N1 C1 C2 22.2(5) . . . . ?
Si1 N1 C1 Yb1 -159.3(6) . . . . ?
C5 C6 C1 N1 -178.1(4) . . . . ?
C23 C6 C1 N1 7.0(7) . . . . ?
C5 C6 C1 C2 4.6(7) . . . . ?
C23 C6 C1 C2 -170.3(4) . . . . ?
C5 C6 C1 Yb1 134.9(7) . . . . ?
C23 C6 C1 Yb1 -40.1(11) . . . . ?
O2 Yb1 C1 N1 -87.2(3) . . . . ?
O1 Yb1 C1 N1 -166.9(4) . . . . ?
C10 Yb1 C1 N1 152.8(4) . . . . ?
C11 Yb1 C1 N1 121.5(3) . . . . ?
C42 Yb1 C1 N1 18.8(3) . . . . ?
C17 Yb1 C1 N1 178.4(3) . . . . ?
C12 Yb1 C1 N1 118.8(3) . . . . ?
C43 Yb1 C1 N1 44.9(3) . . . . ?
Si1 Yb1 C1 N1 9.2(3) . . . . ?
N1 Yb1 C1 C6 63.9(8) . . . . ?
O2 Yb1 C1 C6 -23.3(9) . . . . ?
O1 Yb1 C1 C6 -103.0(9) . . . . ?
C10 Yb1 C1 C6 -143.3(9) . . . . ?
C11 Yb1 C1 C6 -174.6(9) . . . . ?
C42 Yb1 C1 C6 82.8(9) . . . . ?
C17 Yb1 C1 C6 -117.6(9) . . . . ?
C12 Yb1 C1 C6 -177.2(9) . . . . ?
C43 Yb1 C1 C6 108.9(9) . . . . ?
Si1 Yb1 C1 C6 73.1(8) . . . . ?
N1 Yb1 C1 C2 -160.3(5) . . . . ?
O2 Yb1 C1 C2 112.5(3) . . . . ?
O1 Yb1 C1 C2 32.8(6) . . . . ?
C10 Yb1 C1 C2 -7.5(3) . . . . ?
C11 Yb1 C1 C2 -38.9(3) . . . . ?
C42 Yb1 C1 C2 -141.5(3) . . . . ?
C17 Yb1 C1 C2 18.1(3) . . . . ?
C12 Yb1 C1 C2 -41.5(3) . . . . ?
C43 Yb1 C1 C2 -115.4(3) . . . . ?
Si1 Yb1 C1 C2 -151.1(3) . . . . ?
N1 C1 C2 C3 -179.9(4) . . . . ?
C6 C1 C2 C3 -2.4(7) . . . . ?
Yb1 C1 C2 C3 -165.1(4) . . . . ?
N1 C1 C2 C10 -3.2(7) . . . . ?
C6 C1 C2 C10 174.3(4) . . . . ?
Yb1 C1 C2 C10 11.6(4) . . . . ?
C5 C4 C3 C2 3.9(8) . . . . ?
C7 C4 C3 C2 -178.0(5) . . . . ?
C1 C2 C3 C4 -1.9(8) . . . . ?
C10 C2 C3 C4 -178.8(5) . . . . ?
C5 C4 C7 C8 -151.5(6) . . . . ?
C3 C4 C7 C8 30.5(9) . . . . ?
C5 C4 C7 C9 78.1(7) . . . . ?
C3 C4 C7 C9 -99.9(6) . . . . ?
C3 C2 C10 C11 -106.1(5) . . . . ?
C1 C2 C10 C11 77.1(6) . . . . ?
C3 C2 C10 C17 63.1(6) . . . . ?
C1 C2 C10 C17 -113.7(5) . . . . ?
C3 C2 C10 Yb1 161.7(4) . . . . ?
C1 C2 C10 Yb1 -15.1(5) . . . . ?
N1 Yb1 C10 C11 -100.4(3) . . . . ?
O2 Yb1 C10 C11 175.4(3) . . . . ?
O1 Yb1 C10 C11 80.3(3) . . . . ?
C42 Yb1 C10 C11 -54.6(3) . . . . ?
C17 Yb1 C10 C11 124.3(4) . . . . ?
C12 Yb1 C10 C11 25.5(3) . . . . ?
C43 Yb1 C10 C11 -28.8(3) . . . . ?
C1 Yb1 C10 C11 -111.2(3) . . . . ?
Si1 Yb1 C10 C11 -83.1(3) . . . . ?
N1 Yb1 C10 C17 135.3(3) . . . . ?
O2 Yb1 C10 C17 51.1(3) . . . . ?
O1 Yb1 C10 C17 -43.9(3) . . . . ?
C11 Yb1 C10 C17 -124.3(4) . . . . ?
C42 Yb1 C10 C17 -178.8(3) . . . . ?
C12 Yb1 C10 C17 -98.8(3) . . . . ?
C43 Yb1 C10 C17 -153.1(3) . . . . ?
C1 Yb1 C10 C17 124.5(4) . . . . ?
Si1 Yb1 C10 C17 152.6(3) . . . . ?
N1 Yb1 C10 C2 18.2(3) . . . . ?
O2 Yb1 C10 C2 -66.1(3) . . . . ?
O1 Yb1 C10 C2 -161.1(3) . . . . ?
C11 Yb1 C10 C2 118.5(5) . . . . ?
C42 Yb1 C10 C2 64.0(4) . . . . ?
C17 Yb1 C10 C2 -117.2(5) . . . . ?
C12 Yb1 C10 C2 144.0(4) . . . . ?
C43 Yb1 C10 C2 89.7(3) . . . . ?
C1 Yb1 C10 C2 7.3(3) . . . . ?
Si1 Yb1 C10 C2 35.4(3) . . . . ?
C17 C10 C11 C16 -160.6(5) . . . . ?
C2 C10 C11 C16 7.7(7) . . . . ?
Yb1 C10 C11 C16 112.3(4) . . . . ?
C17 C10 C11 C12 26.0(8) . . . . ?
C2 C10 C11 C12 -165.8(5) . . . . ?
Yb1 C10 C11 C12 -61.1(5) . . . . ?
C17 C10 C11 Yb1 87.1(5) . . . . ?
C2 C10 C11 Yb1 -104.6(4) . . . . ?
N1 Yb1 C11 C16 -39.5(4) . . . . ?
O2 Yb1 C11 C16 -119.3(4) . . . . ?
O1 Yb1 C11 C16 136.7(4) . . . . ?
C10 Yb1 C11 C16 -111.8(5) . . . . ?
C42 Yb1 C11 C16 22.8(4) . . . . ?
C17 Yb1 C11 C16 -142.7(5) . . . . ?
C12 Yb1 C11 C16 115.0(6) . . . . ?
C43 Yb1 C11 C16 40.2(4) . . . . ?
C1 Yb1 C11 C16 -59.5(4) . . . . ?
Si1 Yb1 C11 C16 -12.5(4) . . . . ?
N1 Yb1 C11 C12 -154.6(3) . . . . ?
O2 Yb1 C11 C12 125.7(3) . . . . ?
O1 Yb1 C11 C12 21.7(3) . . . . ?
C10 Yb1 C11 C12 133.2(5) . . . . ?
C42 Yb1 C11 C12 -92.2(3) . . . . ?
C17 Yb1 C11 C12 102.3(3) . . . . ?
C43 Yb1 C11 C12 -74.8(3) . . . . ?
C1 Yb1 C11 C12 -174.5(3) . . . . ?
Si1 Yb1 C11 C12 -127.5(3) . . . . ?
N1 Yb1 C11 C10 72.3(3) . . . . ?
O2 Yb1 C11 C10 -7.5(4) . . . . ?
O1 Yb1 C11 C10 -111.5(3) . . . . ?
C42 Yb1 C11 C10 134.6(3) . . . . ?
C17 Yb1 C11 C10 -30.9(3) . . . . ?
C12 Yb1 C11 C10 -133.2(5) . . . . ?
C43 Yb1 C11 C10 152.0(3) . . . . ?
C1 Yb1 C11 C10 52.3(3) . . . . ?
Si1 Yb1 C11 C10 99.3(3) . . . . ?
C16 C11 C12 C13 1.7(7) . . . . ?
C10 C11 C12 C13 175.5(5) . . . . ?
Yb1 C11 C12 C13 122.7(5) . . . . ?
C16 C11 C12 Yb1 -121.0(4) . . . . ?
C10 C11 C12 Yb1 52.8(4) . . . . ?
N1 Yb1 C12 C13 -88.0(5) . . . . ?
O2 Yb1 C12 C13 141.5(4) . . . . ?
O1 Yb1 C12 C13 86.8(5) . . . . ?
C10 Yb1 C12 C13 -141.7(5) . . . . ?
C11 Yb1 C12 C13 -114.2(6) . . . . ?
C42 Yb1 C12 C13 -21.1(5) . . . . ?
C17 Yb1 C12 C13 -175.0(5) . . . . ?
C43 Yb1 C12 C13 -15.8(5) . . . . ?
C1 Yb1 C12 C13 -109.1(5) . . . . ?
Si1 Yb1 C12 C13 -57.2(5) . . . . ?
N1 Yb1 C12 C11 26.2(3) . . . . ?
O2 Yb1 C12 C11 -104.3(4) . . . . ?
O1 Yb1 C12 C11 -159.0(3) . . . . ?
C10 Yb1 C12 C11 -27.6(3) . . . . ?
C42 Yb1 C12 C11 93.1(3) . . . . ?
C17 Yb1 C12 C11 -60.8(3) . . . . ?
C43 Yb1 C12 C11 98.4(3) . . . . ?
C1 Yb1 C12 C11 5.1(3) . . . . ?
Si1 Yb1 C12 C11 56.9(3) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
Yb1 C12 C13 C14 85.6(6) . . . . ?
C12 C13 C14 C15 -0.7(8) . . . . ?
C13 C14 C15 C16 1.2(8) . . . . ?
C14 C15 C16 C11 -0.2(8) . . . . ?
C12 C11 C16 C15 -1.2(7) . . . . ?
C10 C11 C16 C15 -175.2(5) . . . . ?
Yb1 C11 C16 C15 -98.4(5) . . . . ?
C11 C10 C17 C18 19.8(8) . . . . ?
C2 C10 C17 C18 -148.8(5) . . . . ?
Yb1 C10 C17 C18 103.6(5) . . . . ?
C11 C10 C17 C22 -161.5(5) . . . . ?
C2 C10 C17 C22 29.9(7) . . . . ?
Yb1 C10 C17 C22 -77.7(5) . . . . ?
C11 C10 C17 Yb1 -83.8(5) . . . . ?
C2 C10 C17 Yb1 107.6(4) . . . . ?
N1 Yb1 C17 C18 -158.0(4) . . . . ?
O2 Yb1 C17 C18 109.2(4) . . . . ?
O1 Yb1 C17 C18 25.5(4) . . . . ?
C10 Yb1 C17 C18 -115.7(5) . . . . ?
C11 Yb1 C17 C18 -83.6(4) . . . . ?
C42 Yb1 C17 C18 -113.6(4) . . . . ?
C12 Yb1 C17 C18 -52.1(4) . . . . ?
C43 Yb1 C17 C18 -79.7(4) . . . . ?
C1 Yb1 C17 C18 -158.6(4) . . . . ?
Si1 Yb1 C17 C18 -148.5(4) . . . . ?
N1 Yb1 C17 C22 79.8(3) . . . . ?
O2 Yb1 C17 C22 -13.0(3) . . . . ?
O1 Yb1 C17 C22 -96.8(3) . . . . ?
C10 Yb1 C17 C22 122.1(5) . . . . ?
C11 Yb1 C17 C22 154.2(4) . . . . ?
C42 Yb1 C17 C22 124.1(4) . . . . ?
C12 Yb1 C17 C22 -174.3(4) . . . . ?
C43 Yb1 C17 C22 158.1(3) . . . . ?
C1 Yb1 C17 C22 79.2(3) . . . . ?
Si1 Yb1 C17 C22 89.2(3) . . . . ?
N1 Yb1 C17 C10 -42.3(3) . . . . ?
O2 Yb1 C17 C10 -135.1(3) . . . . ?
O1 Yb1 C17 C10 141.1(3) . . . . ?
C11 Yb1 C17 C10 32.1(3) . . . . ?
C42 Yb1 C17 C10 2.0(5) . . . . ?
C12 Yb1 C17 C10 63.6(3) . . . . ?
C43 Yb1 C17 C10 36.0(4) . . . . ?
C1 Yb1 C17 C10 -42.9(3) . . . . ?
Si1 Yb1 C17 C10 -32.9(3) . . . . ?
C22 C17 C18 C19 1.8(8) . . . . ?
C10 C17 C18 C19 -179.5(5) . . . . ?
Yb1 C17 C18 C19 -109.5(5) . . . . ?
C17 C18 C19 C20 0.2(9) . . . . ?
C18 C19 C20 C21 -1.1(9) . . . . ?
C19 C20 C21 C22 -0.1(9) . . . . ?
C20 C21 C22 C17 2.3(9) . . . . ?
C18 C17 C22 C21 -3.0(8) . . . . ?
C10 C17 C22 C21 178.2(5) . . . . ?
Yb1 C17 C22 C21 120.5(5) . . . . ?
C5 C6 C23 C30 -90.8(5) . . . . ?
C1 C6 C23 C30 84.2(6) . . . . ?
C5 C6 C23 C24 35.2(6) . . . . ?
C1 C6 C23 C24 -149.7(4) . . . . ?
C6 C23 C24 C25 76.9(6) . . . . ?
C30 C23 C24 C25 -156.6(5) . . . . ?
C6 C23 C24 C29 -101.6(5) . . . . ?
C30 C23 C24 C29 24.9(6) . . . . ?
C25 C24 C29 C28 -1.1(8) . . . . ?
C23 C24 C29 C28 177.4(5) . . . . ?
C24 C29 C28 C27 0.0(8) . . . . ?
C29 C28 C27 C26 0.9(8) . . . . ?
C28 C27 C26 C25 -0.7(8) . . . . ?
C29 C24 C25 C26 1.3(8) . . . . ?
C23 C24 C25 C26 -177.2(5) . . . . ?
C27 C26 C25 C24 -0.5(8) . . . . ?
C33 C34 C35 C30 1.2(8) . . . . ?
C34 C35 C30 C31 -1.5(7) . . . . ?
C34 C35 C30 C23 -178.6(5) . . . . ?
C6 C23 C30 C31 28.6(7) . . . . ?
C24 C23 C30 C31 -98.3(5) . . . . ?
C6 C23 C30 C35 -154.5(4) . . . . ?
C24 C23 C30 C35 78.7(6) . . . . ?
C35 C30 C31 C32 0.5(7) . . . . ?
C23 C30 C31 C32 177.5(5) . . . . ?
C30 C31 C32 C33 0.8(8) . . . . ?
C31 C32 C33 C34 -1.1(8) . . . . ?
C35 C34 C33 C32 0.1(8) . . . . ?
C38 C37 C36 C41 0.5(8) . . . . ?
C38 C37 C36 Si1 179.1(4) . . . . ?
N1 Si1 C36 C37 -9.9(5) . . . . ?
C48 Si1 C36 C37 126.5(4) . . . . ?
C42 Si1 C36 C37 -124.6(4) . . . . ?
Yb1 Si1 C36 C37 -60.1(5) . . . . ?
N1 Si1 C36 C41 168.6(4) . . . . ?
C48 Si1 C36 C41 -55.0(5) . . . . ?
C42 Si1 C36 C41 53.9(5) . . . . ?
Yb1 Si1 C36 C41 118.4(4) . . . . ?
C37 C36 C41 C40 -0.4(8) . . . . ?
Si1 C36 C41 C40 -178.9(4) . . . . ?
C36 C41 C40 C39 -0.4(9) . . . . ?
C41 C40 C39 C38 1.0(9) . . . . ?
C40 C39 C38 C37 -0.9(9) . . . . ?
C36 C37 C38 C39 0.1(9) . . . . ?
N1 Si1 C42 C47 116.7(5) . . . . ?
C48 Si1 C42 C47 -9.3(5) . . . . ?
C36 Si1 C42 C47 -121.2(5) . . . . ?
Yb1 Si1 C42 C47 110.2(5) . . . . ?
N1 Si1 C42 C43 -71.0(4) . . . . ?
C48 Si1 C42 C43 163.0(4) . . . . ?
C36 Si1 C42 C43 51.1(4) . . . . ?
Yb1 Si1 C42 C43 -77.6(4) . . . . ?
N1 Si1 C42 Yb1 6.56(18) . . . . ?
C48 Si1 C42 Yb1 -119.45(17) . . . . ?
C36 Si1 C42 Yb1 128.66(17) . . . . ?
N1 Yb1 C42 C47 -130.7(4) . . . . ?
O2 Yb1 C42 C47 -45.7(4) . . . . ?
O1 Yb1 C42 C47 42.9(4) . . . . ?
C10 Yb1 C42 C47 -179.7(4) . . . . ?
C11 Yb1 C42 C47 155.0(4) . . . . ?
C17 Yb1 C42 C47 179.1(3) . . . . ?
C12 Yb1 C42 C47 126.0(4) . . . . ?
C43 Yb1 C42 C47 114.9(5) . . . . ?
C1 Yb1 C42 C47 -138.8(4) . . . . ?
Si1 Yb1 C42 C47 -125.8(5) . . . . ?
N1 Yb1 C42 C43 114.4(3) . . . . ?
O2 Yb1 C42 C43 -160.6(3) . . . . ?
O1 Yb1 C42 C43 -71.9(3) . . . . ?
C10 Yb1 C42 C43 65.4(3) . . . . ?
C11 Yb1 C42 C43 40.2(3) . . . . ?
C17 Yb1 C42 C43 64.2(4) . . . . ?
C12 Yb1 C42 C43 11.1(3) . . . . ?
C1 Yb1 C42 C43 106.4(3) . . . . ?
Si1 Yb1 C42 C43 119.4(4) . . . . ?
N1 Yb1 C42 Si1 -4.94(14) . . . . ?
O2 Yb1 C42 Si1 80.08(17) . . . . ?
O1 Yb1 C42 Si1 168.70(14) . . . . ?
C10 Yb1 C42 Si1 -53.9(2) . . . . ?
C11 Yb1 C42 Si1 -79.17(18) . . . . ?
C17 Yb1 C42 Si1 -55.1(4) . . . . ?
C12 Yb1 C42 Si1 -108.21(17) . . . . ?
C43 Yb1 C42 Si1 -119.4(4) . . . . ?
C1 Yb1 C42 Si1 -12.99(16) . . . . ?
C47 C42 C43 C44 -0.1(8) . . . . ?
Si1 C42 C43 C44 -173.2(4) . . . . ?
Yb1 C42 C43 C44 109.3(5) . . . . ?
C47 C42 C43 Yb1 -109.5(4) . . . . ?
Si1 C42 C43 Yb1 77.5(3) . . . . ?
N1 Yb1 C43 C44 -174.1(4) . . . . ?
O2 Yb1 C43 C44 -91.3(4) . . . . ?
O1 Yb1 C43 C44 -2.0(4) . . . . ?
C10 Yb1 C43 C44 118.3(4) . . . . ?
C11 Yb1 C43 C44 103.7(4) . . . . ?
C42 Yb1 C43 C44 -116.5(5) . . . . ?
C17 Yb1 C43 C44 100.5(4) . . . . ?
C12 Yb1 C43 C44 74.9(4) . . . . ?
C1 Yb1 C43 C44 169.4(4) . . . . ?
Si1 Yb1 C43 C44 -155.8(5) . . . . ?
N1 Yb1 C43 C42 -57.5(3) . . . . ?
O2 Yb1 C43 C42 25.2(4) . . . . ?
O1 Yb1 C43 C42 114.6(3) . . . . ?
C10 Yb1 C43 C42 -125.2(3) . . . . ?
C11 Yb1 C43 C42 -139.8(3) . . . . ?
C17 Yb1 C43 C42 -143.0(3) . . . . ?
C12 Yb1 C43 C42 -168.6(3) . . . . ?
C1 Yb1 C43 C42 -74.0(3) . . . . ?
Si1 Yb1 C43 C42 -39.3(3) . . . . ?
C42 C43 C44 C45 -0.3(8) . . . . ?
Yb1 C43 C44 C45 81.8(6) . . . . ?
C43 C44 C45 C46 0.2(8) . . . . ?
C44 C45 C46 C47 0.3(9) . . . . ?
C45 C46 C47 C42 -0.7(9) . . . . ?
C43 C42 C47 C46 0.6(8) . . . . ?
Si1 C42 C47 C46 173.0(5) . . . . ?
Yb1 C42 C47 C46 -91.1(6) . . . . ?
N1 Si1 C48 C49 125.2(4) . . . . ?
C36 Si1 C48 C49 -9.2(5) . . . . ?
C42 Si1 C48 C49 -118.7(5) . . . . ?
Yb1 Si1 C48 C49 176.7(4) . . . . ?
N1 Si1 C48 C53 -56.1(5) . . . . ?
C36 Si1 C48 C53 169.5(4) . . . . ?
C42 Si1 C48 C53 60.0(5) . . . . ?
Yb1 Si1 C48 C53 -4.6(5) . . . . ?
C53 C48 C49 C50 -1.4(8) . . . . ?
Si1 C48 C49 C50 177.4(4) . . . . ?
C48 C49 C50 C51 0.2(9) . . . . ?
C49 C50 C51 C52 0.5(9) . . . . ?
C50 C51 C52 C53 0.0(9) . . . . ?
C51 C52 C53 C48 -1.2(9) . . . . ?
C49 C48 C53 C52 1.8(8) . . . . ?
Si1 C48 C53 C52 -177.0(4) . . . . ?
C57 O1 C54 C55 -17.3(6) . . . . ?
Yb1 O1 C54 C55 166.0(4) . . . . ?
O1 C54 C55 C56 34.7(6) . . . . ?
C54 C55 C56 C57 -38.2(6) . . . . ?
C54 O1 C57 C56 -7.3(6) . . . . ?
Yb1 O1 C57 C56 169.5(3) . . . . ?
C55 C56 C57 O1 28.4(6) . . . . ?
C61 O2 C58 C59 10.3(7) . . . . ?
Yb1 O2 C58 C59 164.3(4) . . . . ?
O2 C58 C59 C60 -28.5(7) . . . . ?
C58 C59 C60 C61 35.1(7) . . . . ?
C58 O2 C61 C60 11.6(6) . . . . ?
Yb1 O2 C61 C60 -142.3(4) . . . . ?
C59 C60 C61 O2 -29.0(7) . . . . ?
C203 O200 C200 C201 -12(4) . . . . ?
O200 C200 C201 C202 21(3) . . . . ?
C200 C201 C202 C203 -26(3) . . . . ?
C200 O200 C203 C202 -2(4) . . . . ?
C201 C202 C203 O200 17(3) . . . . ?
C103 O100 C100 C101 22(3) . . . . ?
O100 C100 C101 C102 -32.7(19) . . . . ?
C100 C101 C102 C103 29(2) . . . . ?
C100 O100 C103 C102 -3(4) . . . . ?
C101 C102 C103 O100 -17(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.181
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.122

# start Validation Reply Form
_vrf_PLAT411_compound3           
;
PROBLEM: Short Inter H...H Contact H10C ..H20 1.44 Ang.
RESPONSE: This is due to disorder of two 1/2 occupied
 THF molecules over two sites
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# end Validation Reply Form
