# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2005


data_global
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Dr Richard Andersen'
_publ_contact_author_address     
;
Department of Chemistry
University of California, Berkeley
Berkeley
CA
UNITED STATES OF AMERICA
;

_publ_contact_author_email       RAANDERSEN@LBL.GOV

_publ_section_title              
;
Coordination Complexes of Bivalent ansa-Ytterbocenes:
Synthesis, Structure and Comparison with Related Unbridged Ytterbocenes
and ansa-Ferrocenes
;
loop_
_publ_author_name
'Richard Andersen'
'Madeleine Schultz'
'Chadwick D. Sofield'
'Marc D. Walter'

data_anzamgm
_database_code_depnum_ccdc_archive 'CCDC 245770'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H48 Si'
_chemical_formula_sum            'C28 H48 Si'
_chemical_formula_weight         412.75

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'
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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.12350(10)
_cell_length_b                   16.8059(3)
_cell_length_c                   18.7246(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 76.7580(10)
_cell_angle_gamma                90.00
_cell_volume                     2794.68(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    176(2)
_cell_measurement_reflns_used    7384
_cell_measurement_theta_min      2
_cell_measurement_theta_max      22.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   '(Blessing, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      176(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 SMART 1K CCD'
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11363
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         23.25
_reflns_number_total             3985
_reflns_number_gt                3501
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART V. 5.054D'
_computing_cell_refinement       'Bruker SAINT V. 6.40'
_computing_data_reduction        'Bruker SAINT V. 6.40'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+2.0080P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3985
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
C1 C -0.0417(2) 0.53536(12) 0.27014(11) 0.0242(5) Uani 1 1 d . . .
H1 H -0.0737 0.5329 0.2226 0.029 Uiso 1 1 calc R . .
C2 C -0.1267(2) 0.47611(12) 0.32410(11) 0.0258(5) Uani 1 1 d . . .
C3 C -0.1915(2) 0.51595(12) 0.38597(11) 0.0290(5) Uani 1 1 d . . .
H3 H -0.2471 0.4915 0.4296 0.035 Uiso 1 1 calc R . .
C4 C -0.1649(2) 0.60096(12) 0.37712(11) 0.0265(5) Uani 1 1 d . . .
C5 C -0.0841(2) 0.61346(12) 0.30796(11) 0.0248(5) Uani 1 1 d . . .
H5 H -0.0580 0.6642 0.2865 0.030 Uiso 1 1 calc R . .
C6 C -0.1423(2) 0.38756(12) 0.31030(11) 0.0305(5) Uani 1 1 d . . .
C7 C -0.0127(3) 0.34070(14) 0.32967(15) 0.0476(7) Uani 1 1 d . . .
H7A H 0.0834 0.3606 0.3005 0.071 Uiso 1 1 calc R . .
H7B H -0.0232 0.2842 0.3189 0.071 Uiso 1 1 calc R . .
H7C H -0.0155 0.3473 0.3820 0.071 Uiso 1 1 calc R . .
C8 C -0.1448(3) 0.37274(14) 0.23007(13) 0.0433(6) Uani 1 1 d . . .
H8A H -0.2287 0.4021 0.2180 0.065 Uiso 1 1 calc R . .
H8B H -0.1575 0.3157 0.2223 0.065 Uiso 1 1 calc R . .
H8C H -0.0498 0.3909 0.1984 0.065 Uiso 1 1 calc R . .
C9 C -0.2904(3) 0.35613(15) 0.35821(15) 0.0504(7) Uani 1 1 d . . .
H9A H -0.2894 0.3629 0.4101 0.076 Uiso 1 1 calc R . .
H9B H -0.3012 0.2996 0.3478 0.076 Uiso 1 1 calc R . .
H9C H -0.3750 0.3859 0.3474 0.076 Uiso 1 1 calc R . .
C10 C -0.2189(2) 0.66141(13) 0.43732(12) 0.0328(5) Uani 1 1 d . . .
C11 C -0.3871(3) 0.64848(16) 0.47172(15) 0.0510(7) Uani 1 1 d . . .
H11A H -0.4445 0.6529 0.4336 0.077 Uiso 1 1 calc R . .
H11B H -0.4221 0.6889 0.5095 0.077 Uiso 1 1 calc R . .
H11C H -0.4018 0.5954 0.4940 0.077 Uiso 1 1 calc R . .
C12 C -0.1290(3) 0.64969(16) 0.49630(13) 0.0511(7) Uani 1 1 d . . .
H12A H -0.1466 0.5959 0.5167 0.077 Uiso 1 1 calc R . .
H12B H -0.1615 0.6889 0.5355 0.077 Uiso 1 1 calc R . .
H12C H -0.0215 0.6568 0.4744 0.077 Uiso 1 1 calc R . .
C13 C -0.1963(3) 0.74628(14) 0.40836(13) 0.0419(6) Uani 1 1 d . . .
H13A H -0.0892 0.7555 0.3871 0.063 Uiso 1 1 calc R . .
H13B H -0.2317 0.7838 0.4487 0.063 Uiso 1 1 calc R . .
H13C H -0.2537 0.7542 0.3706 0.063 Uiso 1 1 calc R . .
C14 C 0.2430(2) 0.63099(12) 0.20487(11) 0.0236(4) Uani 1 1 d . . .
H14 H 0.2127 0.6776 0.2382 0.028 Uiso 1 1 calc R . .
C15 C 0.4072(2) 0.63583(12) 0.16676(11) 0.0257(5) Uani 1 1 d . . .
C16 C 0.4166(2) 0.63201(12) 0.09390(11) 0.0284(5) Uani 1 1 d . . .
H16 H 0.5084 0.6312 0.0576 0.034 Uiso 1 1 calc R . .
C17 C 0.2674(2) 0.62937(12) 0.07813(11) 0.0264(5) Uani 1 1 d . . .
C18 C 0.1657(2) 0.63297(11) 0.14273(11) 0.0250(5) Uani 1 1 d . . .
H18 H 0.0598 0.6363 0.1480 0.030 Uiso 1 1 calc R . .
C19 C 0.5366(2) 0.64611(14) 0.20481(12) 0.0326(5) Uani 1 1 d . . .
C20 C 0.5827(3) 0.56600(15) 0.23209(14) 0.0447(6) Uani 1 1 d . . .
H20A H 0.4961 0.5422 0.2661 0.067 Uiso 1 1 calc R . .
H20B H 0.6644 0.5743 0.2574 0.067 Uiso 1 1 calc R . .
H20C H 0.6172 0.5303 0.1902 0.067 Uiso 1 1 calc R . .
C21 C 0.4906(3) 0.70267(16) 0.27011(14) 0.0502(7) Uani 1 1 d . . .
H21A H 0.4614 0.7541 0.2531 0.075 Uiso 1 1 calc R . .
H21B H 0.5757 0.7101 0.2933 0.075 Uiso 1 1 calc R . .
H21C H 0.4053 0.6800 0.3058 0.075 Uiso 1 1 calc R . .
C22 C 0.6742(3) 0.6808(2) 0.15141(15) 0.0629(9) Uani 1 1 d . . .
H22A H 0.7085 0.6436 0.1107 0.094 Uiso 1 1 calc R . .
H22B H 0.7551 0.6894 0.1771 0.094 Uiso 1 1 calc R . .
H22C H 0.6470 0.7316 0.1322 0.094 Uiso 1 1 calc R . .
C23 C 0.2372(3) 0.62292(14) 0.00194(12) 0.0345(5) Uani 1 1 d . . .
C24 C 0.0689(3) 0.62370(17) 0.00514(14) 0.0504(7) Uani 1 1 d . . .
H24A H 0.0253 0.6737 0.0271 0.076 Uiso 1 1 calc R . .
H24B H 0.0207 0.5789 0.0350 0.076 Uiso 1 1 calc R . .
H24C H 0.0526 0.6190 -0.0446 0.076 Uiso 1 1 calc R . .
C25 C 0.3023(4) 0.5443(2) -0.03244(16) 0.0685(9) Uani 1 1 d . . .
H25A H 0.2559 0.5000 -0.0013 0.103 Uiso 1 1 calc R . .
H25B H 0.4114 0.5436 -0.0368 0.103 Uiso 1 1 calc R . .
H25C H 0.2813 0.5388 -0.0813 0.103 Uiso 1 1 calc R . .
C26 C 0.3112(4) 0.6925(2) -0.04503(15) 0.0737(10) Uani 1 1 d . . .
H26A H 0.2913 0.6883 -0.0942 0.111 Uiso 1 1 calc R . .
H26B H 0.4201 0.6914 -0.0488 0.111 Uiso 1 1 calc R . .
H26C H 0.2696 0.7427 -0.0223 0.111 Uiso 1 1 calc R . .
C27 C 0.2643(3) 0.45162(13) 0.19099(14) 0.0399(6) Uani 1 1 d . . .
H27A H 0.3526 0.4727 0.1561 0.060 Uiso 1 1 calc R . .
H27B H 0.1918 0.4311 0.1642 0.060 Uiso 1 1 calc R . .
H27C H 0.2956 0.4085 0.2195 0.060 Uiso 1 1 calc R . .
C28 C 0.2150(3) 0.52497(15) 0.34808(12) 0.0401(6) Uani 1 1 d . . .
H28A H 0.2835 0.4803 0.3490 0.060 Uiso 1 1 calc R . .
H28B H 0.1207 0.5161 0.3846 0.060 Uiso 1 1 calc R . .
H28C H 0.2619 0.5744 0.3595 0.060 Uiso 1 1 calc R . .
Si1 Si 0.17457(6) 0.53288(3) 0.25443(3) 0.02553(18) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0248(11) 0.0250(11) 0.0227(11) 0.0007(8) -0.0054(9) -0.0012(8)
C2 0.0260(11) 0.0253(11) 0.0267(11) 0.0030(9) -0.0069(9) -0.0016(9)
C3 0.0296(12) 0.0326(12) 0.0228(11) 0.0048(9) -0.0023(9) -0.0039(9)
C4 0.0250(11) 0.0293(11) 0.0253(11) 0.0001(9) -0.0062(9) -0.0011(9)
C5 0.0234(11) 0.0229(11) 0.0281(11) 0.0029(9) -0.0062(9) -0.0011(8)
C6 0.0345(12) 0.0271(12) 0.0296(12) 0.0031(9) -0.0064(10) -0.0047(9)
C7 0.0541(16) 0.0274(13) 0.0669(18) 0.0086(12) -0.0256(14) -0.0031(11)
C8 0.0590(16) 0.0310(13) 0.0411(14) -0.0048(11) -0.0137(12) -0.0046(11)
C9 0.0521(16) 0.0338(14) 0.0569(16) -0.0012(12) 0.0052(13) -0.0166(12)
C10 0.0351(12) 0.0338(13) 0.0274(12) -0.0040(9) -0.0033(10) 0.0020(10)
C11 0.0440(15) 0.0493(16) 0.0498(16) -0.0096(13) 0.0100(12) 0.0027(12)
C12 0.0705(18) 0.0509(16) 0.0354(14) -0.0109(12) -0.0193(13) 0.0110(14)
C13 0.0522(15) 0.0340(13) 0.0385(13) -0.0074(11) -0.0088(11) 0.0011(11)
C14 0.0230(10) 0.0235(11) 0.0234(10) 0.0004(8) -0.0036(8) 0.0016(8)
C15 0.0242(11) 0.0235(11) 0.0290(12) 0.0009(9) -0.0051(9) 0.0003(9)
C16 0.0235(11) 0.0320(12) 0.0266(12) -0.0004(9) 0.0008(9) -0.0001(9)
C17 0.0293(11) 0.0242(11) 0.0254(11) 0.0005(9) -0.0055(9) 0.0005(9)
C18 0.0234(11) 0.0233(11) 0.0285(11) 0.0020(9) -0.0064(9) 0.0006(8)
C19 0.0256(11) 0.0412(13) 0.0311(12) 0.0008(10) -0.0067(9) -0.0040(10)
C20 0.0329(13) 0.0527(16) 0.0523(15) -0.0025(12) -0.0178(11) 0.0087(11)
C21 0.0497(15) 0.0536(16) 0.0547(16) -0.0171(13) -0.0275(13) 0.0038(12)
C22 0.0350(14) 0.102(2) 0.0539(17) 0.0183(16) -0.0156(13) -0.0267(15)
C23 0.0375(13) 0.0430(14) 0.0237(11) 0.0001(10) -0.0084(10) -0.0009(10)
C24 0.0500(16) 0.0689(19) 0.0372(14) 0.0002(13) -0.0204(12) 0.0006(13)
C25 0.079(2) 0.085(2) 0.0473(17) -0.0325(16) -0.0265(15) 0.0281(17)
C26 0.089(2) 0.098(3) 0.0407(16) 0.0284(16) -0.0267(16) -0.0413(19)
C27 0.0334(13) 0.0301(13) 0.0521(15) -0.0015(11) -0.0013(11) 0.0032(10)
C28 0.0337(13) 0.0514(15) 0.0372(13) 0.0147(11) -0.0124(10) -0.0040(11)
Si1 0.0243(3) 0.0248(3) 0.0268(3) 0.0031(2) -0.0042(2) 0.0008(2)

_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
C1 C5 1.499(3) . ?
C1 C2 1.502(3) . ?
C1 Si1 1.928(2) . ?
C1 H1 1.0000 . ?
C2 C3 1.351(3) . ?
C2 C6 1.523(3) . ?
C3 C4 1.452(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.352(3) . ?
C4 C10 1.514(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.528(3) . ?
C6 C7 1.531(3) . ?
C6 C9 1.534(3) . ?
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 C13 1.523(3) . ?
C10 C12 1.532(3) . ?
C10 C11 1.537(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C18 1.493(3) . ?
C14 C15 1.506(3) . ?
C14 Si1 1.925(2) . ?
C14 H14 1.0000 . ?
C15 C16 1.349(3) . ?
C15 C19 1.522(3) . ?
C16 C17 1.458(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.347(3) . ?
C17 C23 1.518(3) . ?
C18 H18 0.9500 . ?
C19 C21 1.530(3) . ?
C19 C22 1.530(3) . ?
C19 C20 1.533(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.523(3) . ?
C23 C26 1.525(4) . ?
C23 C25 1.529(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si1 1.871(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si1 1.878(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C5 C1 C2 103.01(16) . . ?
C5 C1 Si1 103.61(13) . . ?
C2 C1 Si1 116.17(14) . . ?
C5 C1 H1 111.1 . . ?
C2 C1 H1 111.1 . . ?
Si1 C1 H1 111.1 . . ?
C3 C2 C1 107.77(18) . . ?
C3 C2 C6 126.17(19) . . ?
C1 C2 C6 126.01(18) . . ?
C2 C3 C4 111.16(18) . . ?
C2 C3 H3 124.4 . . ?
C4 C3 H3 124.4 . . ?
C5 C4 C3 107.59(18) . . ?
C5 C4 C10 128.47(19) . . ?
C3 C4 C10 123.92(18) . . ?
C4 C5 C1 109.97(17) . . ?
C4 C5 H5 125.0 . . ?
C1 C5 H5 125.0 . . ?
C2 C6 C8 110.43(17) . . ?
C2 C6 C7 110.81(18) . . ?
C8 C6 C7 109.6(2) . . ?
C2 C6 C9 109.96(18) . . ?
C8 C6 C9 108.02(19) . . ?
C7 C6 C9 108.0(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 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 . . ?
C4 C10 C13 111.66(18) . . ?
C4 C10 C12 108.29(18) . . ?
C13 C10 C12 109.0(2) . . ?
C4 C10 C11 109.91(18) . . ?
C13 C10 C11 108.79(19) . . ?
C12 C10 C11 109.1(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C14 C15 103.05(16) . . ?
C18 C14 Si1 103.63(13) . . ?
C15 C14 Si1 116.89(14) . . ?
C18 C14 H14 110.9 . . ?
C15 C14 H14 110.9 . . ?
Si1 C14 H14 110.9 . . ?
C16 C15 C14 107.61(17) . . ?
C16 C15 C19 127.06(19) . . ?
C14 C15 C19 125.30(18) . . ?
C15 C16 C17 111.12(18) . . ?
C15 C16 H16 124.4 . . ?
C17 C16 H16 124.4 . . ?
C18 C17 C16 107.47(18) . . ?
C18 C17 C23 127.67(19) . . ?
C16 C17 C23 124.86(18) . . ?
C17 C18 C14 110.31(18) . . ?
C17 C18 H18 124.8 . . ?
C14 C18 H18 124.8 . . ?
C15 C19 C21 110.18(18) . . ?
C15 C19 C22 110.21(19) . . ?
C21 C19 C22 108.6(2) . . ?
C15 C19 C20 110.99(18) . . ?
C21 C19 C20 109.0(2) . . ?
C22 C19 C20 107.8(2) . . ?
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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 C24 111.17(18) . . ?
C17 C23 C26 109.62(19) . . ?
C24 C23 C26 109.0(2) . . ?
C17 C23 C25 108.72(19) . . ?
C24 C23 C25 108.3(2) . . ?
C26 C23 C25 110.0(2) . . ?
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 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 Si1 C28 112.97(11) . . ?
C27 Si1 C14 105.82(10) . . ?
C28 Si1 C14 113.54(10) . . ?
C27 Si1 C1 113.36(10) . . ?
C28 Si1 C1 105.80(10) . . ?
C14 Si1 C1 105.24(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
C5 C1 C2 C3 -6.3(2) . . . . ?
Si1 C1 C2 C3 106.19(17) . . . . ?
C5 C1 C2 C6 171.38(18) . . . . ?
Si1 C1 C2 C6 -76.1(2) . . . . ?
C1 C2 C3 C4 3.6(2) . . . . ?
C6 C2 C3 C4 -174.05(19) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
C2 C3 C4 C10 -178.09(19) . . . . ?
C3 C4 C5 C1 -5.2(2) . . . . ?
C10 C4 C5 C1 173.81(19) . . . . ?
C2 C1 C5 C4 7.1(2) . . . . ?
Si1 C1 C5 C4 -114.38(16) . . . . ?
C3 C2 C6 C8 144.4(2) . . . . ?
C1 C2 C6 C8 -32.8(3) . . . . ?
C3 C2 C6 C7 -93.9(3) . . . . ?
C1 C2 C6 C7 88.8(2) . . . . ?
C3 C2 C6 C9 25.3(3) . . . . ?
C1 C2 C6 C9 -151.9(2) . . . . ?
C5 C4 C10 C13 10.3(3) . . . . ?
C3 C4 C10 C13 -170.84(19) . . . . ?
C5 C4 C10 C12 -109.7(3) . . . . ?
C3 C4 C10 C12 69.1(3) . . . . ?
C5 C4 C10 C11 131.2(2) . . . . ?
C3 C4 C10 C11 -50.0(3) . . . . ?
C18 C14 C15 C16 -5.9(2) . . . . ?
Si1 C14 C15 C16 107.00(17) . . . . ?
C18 C14 C15 C19 172.18(19) . . . . ?
Si1 C14 C15 C19 -74.9(2) . . . . ?
C14 C15 C16 C17 3.3(2) . . . . ?
C19 C15 C16 C17 -174.71(19) . . . . ?
C15 C16 C17 C18 1.0(2) . . . . ?
C15 C16 C17 C23 -178.47(19) . . . . ?
C16 C17 C18 C14 -5.0(2) . . . . ?
C23 C17 C18 C14 174.50(19) . . . . ?
C15 C14 C18 C17 6.7(2) . . . . ?
Si1 C14 C18 C17 -115.58(16) . . . . ?
C16 C15 C19 C21 139.9(2) . . . . ?
C14 C15 C19 C21 -37.8(3) . . . . ?
C16 C15 C19 C22 20.0(3) . . . . ?
C14 C15 C19 C22 -157.7(2) . . . . ?
C16 C15 C19 C20 -99.3(3) . . . . ?
C14 C15 C19 C20 83.0(2) . . . . ?
C18 C17 C23 C24 2.0(3) . . . . ?
C16 C17 C23 C24 -178.6(2) . . . . ?
C18 C17 C23 C26 122.6(3) . . . . ?
C16 C17 C23 C26 -58.1(3) . . . . ?
C18 C17 C23 C25 -117.1(3) . . . . ?
C16 C17 C23 C25 62.2(3) . . . . ?
C18 C14 Si1 C27 69.56(15) . . . . ?
C15 C14 Si1 C27 -42.98(17) . . . . ?
C18 C14 Si1 C28 -165.97(13) . . . . ?
C15 C14 Si1 C28 81.48(17) . . . . ?
C18 C14 Si1 C1 -50.73(14) . . . . ?
C15 C14 Si1 C1 -163.27(15) . . . . ?
C5 C1 Si1 C27 -168.22(13) . . . . ?
C2 C1 Si1 C27 79.63(17) . . . . ?
C5 C1 Si1 C28 67.45(15) . . . . ?
C2 C1 Si1 C28 -44.70(17) . . . . ?
C5 C1 Si1 C14 -53.03(14) . . . . ?
C2 C1 Si1 C14 -165.19(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        23.25
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.041

#===end

data_ansafem
_database_code_depnum_ccdc_archive 'CCDC 245771'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H46 Fe Si5'
_chemical_formula_sum            'C24 H46 Fe Si5'
_chemical_formula_weight         530.91

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   15.5073(2)
_cell_length_b                   12.06730(10)
_cell_length_c                   32.66810(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.8100(10)
_cell_angle_gamma                90.00
_cell_volume                     6070.09(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    159(2)
_cell_measurement_reflns_used    7758
_cell_measurement_theta_min      2
_cell_measurement_theta_max      23.25

_exptl_crystal_description       brick
_exptl_crystal_colour            red-violet
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8060
_exptl_absorpt_correction_T_max  0.8837
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      159(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 SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12365
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         23.25
_reflns_number_total             4353
_reflns_number_gt                3812
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART V. 5.0.54D'
_computing_cell_refinement       'Bruker SAINT V. 6.40'
_computing_data_reduction        'Bruker SAINT V. 6.40'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+12.6429P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4353
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.005
_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
Fe1 Fe 0.18520(3) 0.06700(4) 0.405520(13) 0.02096(15) Uani 1 1 d . . .
Si1 Si 0.09527(7) -0.17664(8) 0.34958(3) 0.0334(3) Uani 1 1 d . . .
Si2 Si 0.25076(6) 0.03306(9) 0.29897(3) 0.0358(3) Uani 1 1 d . . .
Si3 Si 0.31121(6) 0.05582(8) 0.47423(3) 0.0256(2) Uani 1 1 d . . .
Si4 Si -0.04998(6) 0.11920(8) 0.41877(3) 0.0290(2) Uani 1 1 d . . .
Si5 Si 0.09477(6) 0.33140(8) 0.36406(3) 0.0306(2) Uani 1 1 d . . .
C1 C 0.1854(2) -0.0842(3) 0.37227(10) 0.0262(8) Uani 1 1 d . . .
C2 C 0.2371(2) -0.0021(3) 0.35372(10) 0.0267(8) Uani 1 1 d . . .
C3 C 0.3019(2) 0.0347(3) 0.38572(9) 0.0259(7) Uani 1 1 d . . .
H3 H 0.3445 0.0892 0.3821 0.031 Uiso 1 1 calc R . .
C4 C 0.2944(2) -0.0211(3) 0.42390(10) 0.0247(7) Uani 1 1 d . . .
C5 C 0.2214(2) -0.0946(3) 0.41476(10) 0.0254(7) Uani 1 1 d . . .
H5 H 0.2001 -0.1431 0.4341 0.030 Uiso 1 1 calc R . .
C6 C 0.0705(2) 0.1417(3) 0.42286(10) 0.0255(7) Uani 1 1 d . . .
C7 C 0.1234(2) 0.2241(3) 0.40498(10) 0.0274(8) Uani 1 1 d . . .
C8 C 0.2071(2) 0.2222(3) 0.42903(10) 0.0266(7) Uani 1 1 d . . .
H8 H 0.2543 0.2687 0.4241 0.032 Uiso 1 1 calc R . .
C9 C 0.2106(2) 0.1416(3) 0.46124(9) 0.0258(7) Uani 1 1 d . . .
C10 C 0.1251(2) 0.0931(3) 0.45680(10) 0.0267(7) Uani 1 1 d . . .
H10 H 0.1071 0.0363 0.4741 0.032 Uiso 1 1 calc R . .
C11 C 0.0622(3) -0.2642(3) 0.39227(12) 0.0486(10) Uani 1 1 d . . .
H11A H 0.1092 -0.3157 0.4017 0.073 Uiso 1 1 calc R . .
H11B H 0.0098 -0.3063 0.3823 0.073 Uiso 1 1 calc R . .
H11C H 0.0501 -0.2166 0.4152 0.073 Uiso 1 1 calc R . .
C12 C -0.0003(2) -0.0992(3) 0.32425(12) 0.0456(10) Uani 1 1 d . . .
H12A H -0.0285 -0.0595 0.3452 0.068 Uiso 1 1 calc R . .
H12B H -0.0416 -0.1513 0.3097 0.068 Uiso 1 1 calc R . .
H12C H 0.0189 -0.0459 0.3046 0.068 Uiso 1 1 calc R . .
C13 C 0.1363(3) -0.2710(3) 0.31076(13) 0.0558(12) Uani 1 1 d . . .
H13A H 0.1520 -0.2272 0.2875 0.084 Uiso 1 1 calc R . .
H13B H 0.0908 -0.3243 0.3009 0.084 Uiso 1 1 calc R . .
H13C H 0.1875 -0.3109 0.3236 0.084 Uiso 1 1 calc R . .
C14 C 0.1520(3) 0.0264(4) 0.26065(11) 0.0526(11) Uani 1 1 d . . .
H14A H 0.1657 0.0548 0.2341 0.079 Uiso 1 1 calc R . .
H14B H 0.1059 0.0715 0.2703 0.079 Uiso 1 1 calc R . .
H14C H 0.1324 -0.0506 0.2574 0.079 Uiso 1 1 calc R . .
C15 C 0.3305(3) -0.0683(4) 0.28189(13) 0.0642(13) Uani 1 1 d . . .
H15A H 0.3395 -0.0528 0.2532 0.096 Uiso 1 1 calc R . .
H15B H 0.3080 -0.1437 0.2839 0.096 Uiso 1 1 calc R . .
H15C H 0.3859 -0.0614 0.2996 0.096 Uiso 1 1 calc R . .
C16 C 0.2995(3) 0.1742(4) 0.29857(13) 0.0600(12) Uani 1 1 d . . .
H16A H 0.3565 0.1740 0.3152 0.090 Uiso 1 1 calc R . .
H16B H 0.2614 0.2275 0.3102 0.090 Uiso 1 1 calc R . .
H16C H 0.3063 0.1953 0.2702 0.090 Uiso 1 1 calc R . .
C17 C 0.3057(2) -0.0370(3) 0.51908(11) 0.0390(9) Uani 1 1 d . . .
H17A H 0.2515 -0.0795 0.5152 0.059 Uiso 1 1 calc R . .
H17B H 0.3074 0.0075 0.5443 0.059 Uiso 1 1 calc R . .
H17C H 0.3552 -0.0880 0.5215 0.059 Uiso 1 1 calc R . .
C18 C 0.4107(2) 0.1413(3) 0.47976(11) 0.0394(9) Uani 1 1 d . . .
H18A H 0.4619 0.0929 0.4824 0.059 Uiso 1 1 calc R . .
H18B H 0.4119 0.1879 0.5044 0.059 Uiso 1 1 calc R . .
H18C H 0.4113 0.1885 0.4554 0.059 Uiso 1 1 calc R . .
C19 C -0.0716(2) -0.0281(3) 0.43235(12) 0.0378(9) Uani 1 1 d . . .
H19A H -0.0367 -0.0473 0.4584 0.057 Uiso 1 1 calc R . .
H19B H -0.0562 -0.0771 0.4104 0.057 Uiso 1 1 calc R . .
H19C H -0.1334 -0.0371 0.4354 0.057 Uiso 1 1 calc R . .
C20 C -0.1142(2) 0.1521(3) 0.36813(12) 0.0448(10) Uani 1 1 d . . .
H20A H -0.1753 0.1330 0.3692 0.067 Uiso 1 1 calc R . .
H20B H -0.0916 0.1092 0.3463 0.067 Uiso 1 1 calc R . .
H20C H -0.1094 0.2314 0.3623 0.067 Uiso 1 1 calc R . .
C21 C -0.0910(2) 0.2104(3) 0.45857(12) 0.0406(9) Uani 1 1 d . . .
H21A H -0.1545 0.2059 0.4562 0.061 Uiso 1 1 calc R . .
H21B H -0.0735 0.2872 0.4542 0.061 Uiso 1 1 calc R . .
H21C H -0.0664 0.1859 0.4861 0.061 Uiso 1 1 calc R . .
C22 C 0.0123(2) 0.4270(3) 0.38205(12) 0.0412(9) Uani 1 1 d . . .
H22A H 0.0345 0.4573 0.4091 0.062 Uiso 1 1 calc R . .
H22B H -0.0416 0.3861 0.3843 0.062 Uiso 1 1 calc R . .
H22C H 0.0006 0.4877 0.3622 0.062 Uiso 1 1 calc R . .
C23 C 0.0547(3) 0.2712(3) 0.31284(11) 0.0446(10) Uani 1 1 d . . .
H23A H 0.0345 0.3309 0.2937 0.067 Uiso 1 1 calc R . .
H23B H 0.0065 0.2204 0.3158 0.067 Uiso 1 1 calc R . .
H23C H 0.1019 0.2307 0.3021 0.067 Uiso 1 1 calc R . .
C24 C 0.1942(2) 0.4156(3) 0.35856(12) 0.0444(10) Uani 1 1 d . . .
H24A H 0.2099 0.4588 0.3838 0.067 Uiso 1 1 calc R . .
H24B H 0.1824 0.4661 0.3351 0.067 Uiso 1 1 calc R . .
H24C H 0.2422 0.3662 0.3540 0.067 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0191(2) 0.0235(3) 0.0200(3) -0.00038(19) 0.00146(18) 0.00174(19)
Si1 0.0389(6) 0.0270(5) 0.0325(5) -0.0047(4) -0.0030(4) -0.0015(4)
Si2 0.0361(6) 0.0509(6) 0.0208(5) -0.0007(4) 0.0048(4) 0.0031(5)
Si3 0.0206(5) 0.0333(5) 0.0222(5) -0.0019(4) -0.0007(4) 0.0032(4)
Si4 0.0203(5) 0.0311(5) 0.0354(5) 0.0012(4) 0.0021(4) 0.0002(4)
Si5 0.0283(5) 0.0264(5) 0.0367(6) 0.0028(4) 0.0022(4) 0.0023(4)
C1 0.0282(18) 0.0238(18) 0.0256(17) -0.0063(14) -0.0016(14) 0.0071(14)
C2 0.0270(18) 0.0319(19) 0.0216(17) -0.0046(14) 0.0044(14) 0.0069(15)
C3 0.0227(17) 0.0317(18) 0.0233(17) -0.0020(14) 0.0029(14) 0.0042(15)
C4 0.0224(17) 0.0276(17) 0.0235(17) -0.0032(14) 0.0008(14) 0.0111(14)
C5 0.0295(18) 0.0188(17) 0.0277(18) 0.0006(14) 0.0023(14) 0.0092(14)
C6 0.0215(17) 0.0297(18) 0.0257(18) -0.0051(14) 0.0040(14) 0.0036(14)
C7 0.0261(18) 0.0270(18) 0.0288(18) -0.0006(14) 0.0022(15) 0.0046(15)
C8 0.0247(17) 0.0222(17) 0.0325(19) -0.0049(14) 0.0015(15) 0.0004(14)
C9 0.0230(17) 0.0331(19) 0.0213(17) -0.0079(14) 0.0023(13) 0.0032(15)
C10 0.0238(17) 0.0344(19) 0.0228(17) -0.0019(14) 0.0068(14) 0.0044(15)
C11 0.055(3) 0.036(2) 0.054(3) 0.0052(19) 0.001(2) -0.0095(19)
C12 0.038(2) 0.052(2) 0.044(2) -0.001(2) -0.0042(18) -0.0047(19)
C13 0.070(3) 0.044(2) 0.050(3) -0.020(2) -0.004(2) 0.005(2)
C14 0.056(3) 0.069(3) 0.030(2) 0.000(2) -0.0055(19) 0.007(2)
C15 0.057(3) 0.098(4) 0.039(2) -0.014(2) 0.011(2) 0.018(3)
C16 0.066(3) 0.077(3) 0.039(2) 0.012(2) 0.013(2) -0.016(3)
C17 0.038(2) 0.051(2) 0.0276(19) 0.0037(17) 0.0004(16) 0.0082(18)
C18 0.0269(19) 0.048(2) 0.042(2) -0.0093(18) 0.0002(16) 0.0000(17)
C19 0.031(2) 0.037(2) 0.046(2) 0.0017(17) 0.0090(17) -0.0026(17)
C20 0.031(2) 0.051(2) 0.050(2) 0.0077(19) -0.0057(18) -0.0045(18)
C21 0.0261(19) 0.042(2) 0.055(2) -0.0049(19) 0.0121(18) -0.0002(17)
C22 0.041(2) 0.028(2) 0.053(2) -0.0011(18) 0.0003(18) 0.0060(17)
C23 0.041(2) 0.050(2) 0.041(2) 0.0011(19) 0.0004(18) 0.0069(19)
C24 0.046(2) 0.038(2) 0.049(2) 0.0098(18) 0.0073(19) -0.0064(19)

_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
Fe1 C9 2.027(3) . ?
Fe1 C4 2.029(3) . ?
Fe1 C3 2.031(3) . ?
Fe1 C10 2.036(3) . ?
Fe1 C8 2.037(3) . ?
Fe1 C5 2.042(3) . ?
Fe1 C7 2.123(3) . ?
Fe1 C1 2.124(3) . ?
Fe1 C2 2.128(3) . ?
Fe1 C6 2.129(3) . ?
Fe1 Si3 2.7992(9) . ?
Si1 C12 1.861(4) . ?
Si1 C11 1.870(4) . ?
Si1 C1 1.871(3) . ?
Si1 C13 1.871(4) . ?
Si2 C14 1.861(4) . ?
Si2 C16 1.864(4) . ?
Si2 C15 1.871(4) . ?
Si2 C2 1.874(3) . ?
Si3 C18 1.848(4) . ?
Si3 C17 1.854(4) . ?
Si3 C9 1.879(3) . ?
Si3 C4 1.879(3) . ?
Si4 C21 1.871(4) . ?
Si4 C20 1.870(4) . ?
Si4 C19 1.873(4) . ?
Si4 C6 1.878(3) . ?
Si5 C23 1.862(4) . ?
Si5 C22 1.868(4) . ?
Si5 C24 1.873(4) . ?
Si5 C7 1.876(3) . ?
C1 C5 1.439(4) . ?
C1 C2 1.452(5) . ?
C2 C3 1.432(4) . ?
C3 C4 1.434(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.441(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.438(4) . ?
C6 C7 1.454(5) . ?
C7 C8 1.437(4) . ?
C8 C9 1.429(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.441(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C9 Fe1 C4 84.29(12) . . ?
C9 Fe1 C3 106.60(13) . . ?
C4 Fe1 C3 41.37(13) . . ?
C9 Fe1 C10 41.56(12) . . ?
C4 Fe1 C10 106.56(13) . . ?
C3 Fe1 C10 143.53(12) . . ?
C9 Fe1 C8 41.17(13) . . ?
C4 Fe1 C8 105.89(13) . . ?
C3 Fe1 C8 100.45(13) . . ?
C10 Fe1 C8 67.67(13) . . ?
C9 Fe1 C5 105.70(13) . . ?
C4 Fe1 C5 41.45(13) . . ?
C3 Fe1 C5 67.88(13) . . ?
C10 Fe1 C5 99.84(13) . . ?
C8 Fe1 C5 142.31(13) . . ?
C9 Fe1 C7 69.54(13) . . ?
C4 Fe1 C7 146.13(13) . . ?
C3 Fe1 C7 125.98(13) . . ?
C10 Fe1 C7 67.57(13) . . ?
C8 Fe1 C7 40.33(12) . . ?
C5 Fe1 C7 165.90(13) . . ?
C9 Fe1 C1 145.98(13) . . ?
C4 Fe1 C1 69.46(12) . . ?
C3 Fe1 C1 67.44(13) . . ?
C10 Fe1 C1 125.61(13) . . ?
C8 Fe1 C1 166.47(13) . . ?
C5 Fe1 C1 40.35(12) . . ?
C7 Fe1 C1 142.28(12) . . ?
C9 Fe1 C2 146.76(12) . . ?
C4 Fe1 C2 69.45(12) . . ?
C3 Fe1 C2 40.18(12) . . ?
C10 Fe1 C2 165.48(13) . . ?
C8 Fe1 C2 126.71(13) . . ?
C5 Fe1 C2 67.67(13) . . ?
C7 Fe1 C2 123.79(12) . . ?
C1 Fe1 C2 39.93(13) . . ?
C9 Fe1 C6 69.67(12) . . ?
C4 Fe1 C6 146.83(12) . . ?
C3 Fe1 C6 165.92(13) . . ?
C10 Fe1 C6 40.30(12) . . ?
C8 Fe1 C6 67.54(13) . . ?
C5 Fe1 C6 126.08(13) . . ?
C7 Fe1 C6 39.97(12) . . ?
C1 Fe1 C6 123.50(12) . . ?
C2 Fe1 C6 141.62(12) . . ?
C9 Fe1 Si3 42.13(9) . . ?
C4 Fe1 Si3 42.16(9) . . ?
C3 Fe1 Si3 71.48(9) . . ?
C10 Fe1 Si3 72.05(9) . . ?
C8 Fe1 Si3 70.88(9) . . ?
C5 Fe1 Si3 71.44(9) . . ?
C7 Fe1 Si3 108.74(9) . . ?
C1 Fe1 Si3 108.98(9) . . ?
C2 Fe1 Si3 108.95(9) . . ?
C6 Fe1 Si3 109.43(9) . . ?
C12 Si1 C11 109.94(19) . . ?
C12 Si1 C1 113.26(16) . . ?
C11 Si1 C1 107.44(17) . . ?
C12 Si1 C13 108.73(19) . . ?
C11 Si1 C13 107.9(2) . . ?
C1 Si1 C13 109.45(18) . . ?
C14 Si2 C16 109.7(2) . . ?
C14 Si2 C15 107.0(2) . . ?
C16 Si2 C15 108.2(2) . . ?
C14 Si2 C2 117.06(17) . . ?
C16 Si2 C2 107.77(17) . . ?
C15 Si2 C2 106.86(18) . . ?
C18 Si3 C17 112.12(17) . . ?
C18 Si3 C9 112.10(16) . . ?
C17 Si3 C9 113.35(16) . . ?
C18 Si3 C4 112.89(16) . . ?
C17 Si3 C4 112.23(16) . . ?
C9 Si3 C4 92.81(13) . . ?
C18 Si3 Fe1 123.17(13) . . ?
C17 Si3 Fe1 124.71(12) . . ?
C9 Si3 Fe1 46.37(9) . . ?
C4 Si3 Fe1 46.44(9) . . ?
C21 Si4 C20 107.49(18) . . ?
C21 Si4 C19 107.97(17) . . ?
C20 Si4 C19 108.64(17) . . ?
C21 Si4 C6 106.42(15) . . ?
C20 Si4 C6 116.98(16) . . ?
C19 Si4 C6 109.00(15) . . ?
C23 Si5 C22 110.82(17) . . ?
C23 Si5 C24 108.45(18) . . ?
C22 Si5 C24 107.27(18) . . ?
C23 Si5 C7 113.38(17) . . ?
C22 Si5 C7 108.34(16) . . ?
C24 Si5 C7 108.38(16) . . ?
C5 C1 C2 106.9(3) . . ?
C5 C1 Si1 121.1(2) . . ?
C2 C1 Si1 131.7(2) . . ?
C5 C1 Fe1 66.75(17) . . ?
C2 C1 Fe1 70.19(17) . . ?
Si1 C1 Fe1 131.92(16) . . ?
C3 C2 C1 106.3(3) . . ?
C3 C2 Si2 118.5(2) . . ?
C1 C2 Si2 133.1(2) . . ?
C3 C2 Fe1 66.24(17) . . ?
C1 C2 Fe1 69.88(17) . . ?
Si2 C2 Fe1 140.01(18) . . ?
C2 C3 C4 111.6(3) . . ?
C2 C3 Fe1 73.58(18) . . ?
C4 C3 Fe1 69.26(17) . . ?
C2 C3 H3 124.2 . . ?
C4 C3 H3 124.2 . . ?
Fe1 C3 H3 124.5 . . ?
C3 C4 C5 104.5(3) . . ?
C3 C4 Si3 120.8(2) . . ?
C5 C4 Si3 120.6(2) . . ?
C3 C4 Fe1 69.37(17) . . ?
C5 C4 Fe1 69.75(17) . . ?
Si3 C4 Fe1 91.40(13) . . ?
C1 C5 C4 110.6(3) . . ?
C1 C5 Fe1 72.90(17) . . ?
C4 C5 Fe1 68.80(17) . . ?
C1 C5 H5 124.7 . . ?
C4 C5 H5 124.7 . . ?
Fe1 C5 H5 125.2 . . ?
C10 C6 C7 106.3(3) . . ?
C10 C6 Si4 119.0(2) . . ?
C7 C6 Si4 132.4(2) . . ?
C10 C6 Fe1 66.35(17) . . ?
C7 C6 Fe1 69.80(17) . . ?
Si4 C6 Fe1 140.83(17) . . ?
C8 C7 C6 106.6(3) . . ?
C8 C7 Si5 121.5(2) . . ?
C6 C7 Si5 131.4(2) . . ?
C8 C7 Fe1 66.61(17) . . ?
C6 C7 Fe1 70.23(17) . . ?
Si5 C7 Fe1 133.65(17) . . ?
C9 C8 C7 111.5(3) . . ?
C9 C8 Fe1 69.02(17) . . ?
C7 C8 Fe1 73.06(18) . . ?
C9 C8 H8 124.3 . . ?
C7 C8 H8 124.3 . . ?
Fe1 C8 H8 125.2 . . ?
C8 C9 C10 104.4(3) . . ?
C8 C9 Si3 119.9(2) . . ?
C10 C9 Si3 121.9(2) . . ?
C8 C9 Fe1 69.81(18) . . ?
C10 C9 Fe1 69.55(17) . . ?
Si3 C9 Fe1 91.49(13) . . ?
C6 C10 C9 111.2(3) . . ?
C6 C10 Fe1 73.35(18) . . ?
C9 C10 Fe1 68.89(17) . . ?
C6 C10 H10 124.4 . . ?
C9 C10 H10 124.4 . . ?
Fe1 C10 H10 124.9 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C9 Fe1 Si3 C18 -89.9(2) . . . . ?
C4 Fe1 Si3 C18 91.1(2) . . . . ?
C3 Fe1 Si3 C18 55.15(17) . . . . ?
C10 Fe1 Si3 C18 -125.35(18) . . . . ?
C8 Fe1 Si3 C18 -53.43(17) . . . . ?
C5 Fe1 Si3 C18 127.31(17) . . . . ?
C7 Fe1 Si3 C18 -67.58(17) . . . . ?
C1 Fe1 Si3 C18 112.26(17) . . . . ?
C2 Fe1 Si3 C18 69.93(17) . . . . ?
C6 Fe1 Si3 C18 -109.99(17) . . . . ?
C9 Fe1 Si3 C17 90.3(2) . . . . ?
C4 Fe1 Si3 C17 -88.7(2) . . . . ?
C3 Fe1 Si3 C17 -124.63(18) . . . . ?
C10 Fe1 Si3 C17 54.88(18) . . . . ?
C8 Fe1 Si3 C17 126.79(18) . . . . ?
C5 Fe1 Si3 C17 -52.47(18) . . . . ?
C7 Fe1 Si3 C17 112.64(18) . . . . ?
C1 Fe1 Si3 C17 -67.52(18) . . . . ?
C2 Fe1 Si3 C17 -109.85(18) . . . . ?
C6 Fe1 Si3 C17 70.24(18) . . . . ?
C4 Fe1 Si3 C9 -179.0(2) . . . . ?
C3 Fe1 Si3 C9 145.03(17) . . . . ?
C10 Fe1 Si3 C9 -35.47(17) . . . . ?
C8 Fe1 Si3 C9 36.45(17) . . . . ?
C5 Fe1 Si3 C9 -142.82(17) . . . . ?
C7 Fe1 Si3 C9 22.29(17) . . . . ?
C1 Fe1 Si3 C9 -157.87(17) . . . . ?
C2 Fe1 Si3 C9 159.81(17) . . . . ?
C6 Fe1 Si3 C9 -20.11(17) . . . . ?
C9 Fe1 Si3 C4 179.0(2) . . . . ?
C3 Fe1 Si3 C4 -35.98(17) . . . . ?
C10 Fe1 Si3 C4 143.53(17) . . . . ?
C8 Fe1 Si3 C4 -144.55(17) . . . . ?
C5 Fe1 Si3 C4 36.18(17) . . . . ?
C7 Fe1 Si3 C4 -158.71(17) . . . . ?
C1 Fe1 Si3 C4 21.13(17) . . . . ?
C2 Fe1 Si3 C4 -21.19(17) . . . . ?
C6 Fe1 Si3 C4 158.89(17) . . . . ?
C12 Si1 C1 C5 126.3(3) . . . . ?
C11 Si1 C1 C5 4.7(3) . . . . ?
C13 Si1 C1 C5 -112.2(3) . . . . ?
C12 Si1 C1 C2 -60.2(3) . . . . ?
C11 Si1 C1 C2 178.2(3) . . . . ?
C13 Si1 C1 C2 61.3(3) . . . . ?
C12 Si1 C1 Fe1 40.8(3) . . . . ?
C11 Si1 C1 Fe1 -80.8(3) . . . . ?
C13 Si1 C1 Fe1 162.3(2) . . . . ?
C9 Fe1 C1 C5 -4.5(3) . . . . ?
C4 Fe1 C1 C5 37.32(19) . . . . ?
C3 Fe1 C1 C5 81.9(2) . . . . ?
C10 Fe1 C1 C5 -58.8(2) . . . . ?
C8 Fe1 C1 C5 109.4(5) . . . . ?
C7 Fe1 C1 C5 -157.9(2) . . . . ?
C2 Fe1 C1 C5 119.5(3) . . . . ?
C6 Fe1 C1 C5 -108.2(2) . . . . ?
Si3 Fe1 C1 C5 22.34(19) . . . . ?
C9 Fe1 C1 C2 -124.0(2) . . . . ?
C4 Fe1 C1 C2 -82.15(19) . . . . ?
C3 Fe1 C1 C2 -37.57(18) . . . . ?
C10 Fe1 C1 C2 -178.25(17) . . . . ?
C8 Fe1 C1 C2 -10.1(6) . . . . ?
C5 Fe1 C1 C2 -119.5(3) . . . . ?
C7 Fe1 C1 C2 82.6(3) . . . . ?
C6 Fe1 C1 C2 132.36(18) . . . . ?
Si3 Fe1 C1 C2 -97.13(17) . . . . ?
C9 Fe1 C1 Si1 107.2(3) . . . . ?
C4 Fe1 C1 Si1 149.0(3) . . . . ?
C3 Fe1 C1 Si1 -166.4(3) . . . . ?
C10 Fe1 C1 Si1 52.9(3) . . . . ?
C8 Fe1 C1 Si1 -138.9(5) . . . . ?
C5 Fe1 C1 Si1 111.7(3) . . . . ?
C7 Fe1 C1 Si1 -46.2(3) . . . . ?
C2 Fe1 C1 Si1 -128.8(3) . . . . ?
C6 Fe1 C1 Si1 3.6(3) . . . . ?
Si3 Fe1 C1 Si1 134.1(2) . . . . ?
C5 C1 C2 C3 -0.4(3) . . . . ?
Si1 C1 C2 C3 -174.6(2) . . . . ?
Fe1 C1 C2 C3 56.3(2) . . . . ?
C5 C1 C2 Si2 162.5(3) . . . . ?
Si1 C1 C2 Si2 -11.7(5) . . . . ?
Fe1 C1 C2 Si2 -140.8(3) . . . . ?
C5 C1 C2 Fe1 -56.7(2) . . . . ?
Si1 C1 C2 Fe1 129.1(3) . . . . ?
C14 Si2 C2 C3 -160.5(3) . . . . ?
C16 Si2 C2 C3 -36.4(3) . . . . ?
C15 Si2 C2 C3 79.7(3) . . . . ?
C14 Si2 C2 C1 38.3(4) . . . . ?
C16 Si2 C2 C1 162.4(3) . . . . ?
C15 Si2 C2 C1 -81.5(4) . . . . ?
C14 Si2 C2 Fe1 -74.2(3) . . . . ?
C16 Si2 C2 Fe1 49.9(3) . . . . ?
C15 Si2 C2 Fe1 166.0(3) . . . . ?
C9 Fe1 C2 C3 3.0(3) . . . . ?
C4 Fe1 C2 C3 -37.04(19) . . . . ?
C10 Fe1 C2 C3 -113.5(5) . . . . ?
C8 Fe1 C2 C3 57.8(2) . . . . ?
C5 Fe1 C2 C3 -81.7(2) . . . . ?
C7 Fe1 C2 C3 107.7(2) . . . . ?
C1 Fe1 C2 C3 -119.2(3) . . . . ?
C6 Fe1 C2 C3 157.9(2) . . . . ?
Si3 Fe1 C2 C3 -22.0(2) . . . . ?
C9 Fe1 C2 C1 122.2(2) . . . . ?
C4 Fe1 C2 C1 82.20(19) . . . . ?
C3 Fe1 C2 C1 119.2(3) . . . . ?
C10 Fe1 C2 C1 5.7(6) . . . . ?
C8 Fe1 C2 C1 177.08(18) . . . . ?
C5 Fe1 C2 C1 37.54(18) . . . . ?
C7 Fe1 C2 C1 -133.10(19) . . . . ?
C6 Fe1 C2 C1 -82.9(3) . . . . ?
Si3 Fe1 C2 C1 97.22(17) . . . . ?
C9 Fe1 C2 Si2 -103.7(3) . . . . ?
C4 Fe1 C2 Si2 -143.7(3) . . . . ?
C3 Fe1 C2 Si2 -106.7(3) . . . . ?
C10 Fe1 C2 Si2 139.8(4) . . . . ?
C8 Fe1 C2 Si2 -48.9(3) . . . . ?
C5 Fe1 C2 Si2 171.6(3) . . . . ?
C7 Fe1 C2 Si2 1.0(3) . . . . ?
C1 Fe1 C2 Si2 134.1(4) . . . . ?
C6 Fe1 C2 Si2 51.1(4) . . . . ?
Si3 Fe1 C2 Si2 -128.7(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
Si2 C2 C3 C4 -165.4(2) . . . . ?
Fe1 C2 C3 C4 59.1(2) . . . . ?
C1 C2 C3 Fe1 -58.6(2) . . . . ?
Si2 C2 C3 Fe1 135.5(2) . . . . ?
C9 Fe1 C3 C2 -178.30(19) . . . . ?
C4 Fe1 C3 C2 121.4(3) . . . . ?
C10 Fe1 C3 C2 157.2(2) . . . . ?
C8 Fe1 C3 C2 -136.36(19) . . . . ?
C5 Fe1 C3 C2 81.1(2) . . . . ?
C7 Fe1 C3 C2 -101.9(2) . . . . ?
C1 Fe1 C3 C2 37.33(19) . . . . ?
C6 Fe1 C3 C2 -105.8(5) . . . . ?
Si3 Fe1 C3 C2 158.0(2) . . . . ?
C9 Fe1 C3 C4 60.3(2) . . . . ?
C10 Fe1 C3 C4 35.8(3) . . . . ?
C8 Fe1 C3 C4 102.2(2) . . . . ?
C5 Fe1 C3 C4 -40.30(19) . . . . ?
C7 Fe1 C3 C4 136.73(19) . . . . ?
C1 Fe1 C3 C4 -84.1(2) . . . . ?
C2 Fe1 C3 C4 -121.4(3) . . . . ?
C6 Fe1 C3 C4 132.7(5) . . . . ?
Si3 Fe1 C3 C4 36.62(16) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
Fe1 C3 C4 C5 61.3(2) . . . . ?
C2 C3 C4 Si3 -140.5(2) . . . . ?
Fe1 C3 C4 Si3 -78.8(2) . . . . ?
C2 C3 C4 Fe1 -61.7(2) . . . . ?
C18 Si3 C4 C3 -48.0(3) . . . . ?
C17 Si3 C4 C3 -175.9(2) . . . . ?
C9 Si3 C4 C3 67.4(3) . . . . ?
Fe1 Si3 C4 C3 66.7(2) . . . . ?
C18 Si3 C4 C5 178.1(2) . . . . ?
C17 Si3 C4 C5 50.2(3) . . . . ?
C9 Si3 C4 C5 -66.4(3) . . . . ?
Fe1 Si3 C4 C5 -67.2(2) . . . . ?
C18 Si3 C4 Fe1 -114.71(16) . . . . ?
C17 Si3 C4 Fe1 117.40(15) . . . . ?
C9 Si3 C4 Fe1 0.73(15) . . . . ?
C9 Fe1 C4 C3 -123.2(2) . . . . ?
C10 Fe1 C4 C3 -158.72(19) . . . . ?
C8 Fe1 C4 C3 -87.8(2) . . . . ?
C5 Fe1 C4 C3 115.2(3) . . . . ?
C7 Fe1 C4 C3 -84.5(3) . . . . ?
C1 Fe1 C4 C3 78.8(2) . . . . ?
C2 Fe1 C4 C3 36.02(19) . . . . ?
C6 Fe1 C4 C3 -160.9(2) . . . . ?
Si3 Fe1 C4 C3 -122.6(2) . . . . ?
C9 Fe1 C4 C5 121.6(2) . . . . ?
C3 Fe1 C4 C5 -115.2(3) . . . . ?
C10 Fe1 C4 C5 86.1(2) . . . . ?
C8 Fe1 C4 C5 157.01(19) . . . . ?
C7 Fe1 C4 C5 160.4(2) . . . . ?
C1 Fe1 C4 C5 -36.37(18) . . . . ?
C2 Fe1 C4 C5 -79.13(19) . . . . ?
C6 Fe1 C4 C5 83.9(3) . . . . ?
Si3 Fe1 C4 C5 122.3(2) . . . . ?
C9 Fe1 C4 Si3 -0.68(14) . . . . ?
C3 Fe1 C4 Si3 122.6(2) . . . . ?
C10 Fe1 C4 Si3 -36.15(16) . . . . ?
C8 Fe1 C4 Si3 34.73(16) . . . . ?
C5 Fe1 C4 Si3 -122.3(2) . . . . ?
C7 Fe1 C4 Si3 38.1(3) . . . . ?
C1 Fe1 C4 Si3 -158.65(17) . . . . ?
C2 Fe1 C4 Si3 158.58(17) . . . . ?
C6 Fe1 C4 Si3 -38.4(3) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?
Si1 C1 C5 C4 175.2(2) . . . . ?
Fe1 C1 C5 C4 -58.7(2) . . . . ?
C2 C1 C5 Fe1 58.9(2) . . . . ?
Si1 C1 C5 Fe1 -126.2(2) . . . . ?
C3 C4 C5 C1 0.1(3) . . . . ?
Si3 C4 C5 C1 140.3(2) . . . . ?
Fe1 C4 C5 C1 61.1(2) . . . . ?
C3 C4 C5 Fe1 -61.1(2) . . . . ?
Si3 C4 C5 Fe1 79.2(2) . . . . ?
C9 Fe1 C5 C1 177.38(18) . . . . ?
C4 Fe1 C5 C1 -120.9(3) . . . . ?
C3 Fe1 C5 C1 -80.7(2) . . . . ?
C10 Fe1 C5 C1 135.12(19) . . . . ?
C8 Fe1 C5 C1 -158.9(2) . . . . ?
C7 Fe1 C5 C1 109.2(5) . . . . ?
C2 Fe1 C5 C1 -37.16(18) . . . . ?
C6 Fe1 C5 C1 101.4(2) . . . . ?
Si3 Fe1 C5 C1 -157.71(19) . . . . ?
C9 Fe1 C5 C4 -61.7(2) . . . . ?
C3 Fe1 C5 C4 40.22(18) . . . . ?
C10 Fe1 C5 C4 -103.93(19) . . . . ?
C8 Fe1 C5 C4 -37.9(3) . . . . ?
C7 Fe1 C5 C4 -129.9(5) . . . . ?
C1 Fe1 C5 C4 120.9(3) . . . . ?
C2 Fe1 C5 C4 83.79(19) . . . . ?
C6 Fe1 C5 C4 -137.69(18) . . . . ?
Si3 Fe1 C5 C4 -36.76(16) . . . . ?
C21 Si4 C6 C10 75.1(3) . . . . ?
C20 Si4 C6 C10 -164.8(3) . . . . ?
C19 Si4 C6 C10 -41.1(3) . . . . ?
C21 Si4 C6 C7 -85.2(3) . . . . ?
C20 Si4 C6 C7 34.9(4) . . . . ?
C19 Si4 C6 C7 158.6(3) . . . . ?
C21 Si4 C6 Fe1 162.5(3) . . . . ?
C20 Si4 C6 Fe1 -77.4(3) . . . . ?
C19 Si4 C6 Fe1 46.3(3) . . . . ?
C9 Fe1 C6 C10 -37.17(19) . . . . ?
C4 Fe1 C6 C10 3.3(3) . . . . ?
C3 Fe1 C6 C10 -114.2(5) . . . . ?
C8 Fe1 C6 C10 -81.5(2) . . . . ?
C5 Fe1 C6 C10 57.8(2) . . . . ?
C7 Fe1 C6 C10 -119.2(3) . . . . ?
C1 Fe1 C6 C10 107.4(2) . . . . ?
C2 Fe1 C6 C10 157.2(2) . . . . ?
Si3 Fe1 C6 C10 -22.9(2) . . . . ?
C9 Fe1 C6 C7 82.0(2) . . . . ?
C4 Fe1 C6 C7 122.5(3) . . . . ?
C3 Fe1 C6 C7 5.0(6) . . . . ?
C10 Fe1 C6 C7 119.2(3) . . . . ?
C8 Fe1 C6 C7 37.73(18) . . . . ?
C5 Fe1 C6 C7 177.04(18) . . . . ?
C1 Fe1 C6 C7 -133.39(19) . . . . ?
C2 Fe1 C6 C7 -83.6(3) . . . . ?
Si3 Fe1 C6 C7 96.29(17) . . . . ?
C9 Fe1 C6 Si4 -144.7(3) . . . . ?
C4 Fe1 C6 Si4 -104.2(3) . . . . ?
C3 Fe1 C6 Si4 138.3(4) . . . . ?
C10 Fe1 C6 Si4 -107.5(3) . . . . ?
C8 Fe1 C6 Si4 171.0(3) . . . . ?
C5 Fe1 C6 Si4 -49.7(3) . . . . ?
C7 Fe1 C6 Si4 133.3(4) . . . . ?
C1 Fe1 C6 Si4 -0.1(3) . . . . ?
C2 Fe1 C6 Si4 49.7(4) . . . . ?
Si3 Fe1 C6 Si4 -130.5(2) . . . . ?
C10 C6 C7 C8 -0.4(3) . . . . ?
Si4 C6 C7 C8 161.7(3) . . . . ?
Fe1 C6 C7 C8 -56.8(2) . . . . ?
C10 C6 C7 Si5 -172.2(2) . . . . ?
Si4 C6 C7 Si5 -10.1(5) . . . . ?
Fe1 C6 C7 Si5 131.4(3) . . . . ?
C10 C6 C7 Fe1 56.4(2) . . . . ?
Si4 C6 C7 Fe1 -141.5(3) . . . . ?
C23 Si5 C7 C8 126.2(3) . . . . ?
C22 Si5 C7 C8 -110.4(3) . . . . ?
C24 Si5 C7 C8 5.7(3) . . . . ?
C23 Si5 C7 C6 -63.0(3) . . . . ?
C22 Si5 C7 C6 60.4(3) . . . . ?
C24 Si5 C7 C6 176.5(3) . . . . ?
C23 Si5 C7 Fe1 39.5(3) . . . . ?
C22 Si5 C7 Fe1 163.0(2) . . . . ?
C24 Si5 C7 Fe1 -80.9(3) . . . . ?
C9 Fe1 C7 C8 36.68(19) . . . . ?
C4 Fe1 C7 C8 -5.0(3) . . . . ?
C3 Fe1 C7 C8 -59.4(2) . . . . ?
C10 Fe1 C7 C8 81.4(2) . . . . ?
C5 Fe1 C7 C8 109.2(5) . . . . ?
C1 Fe1 C7 C8 -158.8(2) . . . . ?
C2 Fe1 C7 C8 -108.9(2) . . . . ?
C6 Fe1 C7 C8 119.1(3) . . . . ?
Si3 Fe1 C7 C8 20.9(2) . . . . ?
C9 Fe1 C7 C6 -82.41(19) . . . . ?
C4 Fe1 C7 C6 -124.1(2) . . . . ?
C3 Fe1 C7 C6 -178.49(17) . . . . ?
C10 Fe1 C7 C6 -37.65(18) . . . . ?
C8 Fe1 C7 C6 -119.1(3) . . . . ?
C5 Fe1 C7 C6 -9.9(6) . . . . ?
C1 Fe1 C7 C6 82.1(3) . . . . ?
C2 Fe1 C7 C6 132.06(19) . . . . ?
Si3 Fe1 C7 C6 -98.17(17) . . . . ?
C9 Fe1 C7 Si5 148.7(3) . . . . ?
C4 Fe1 C7 Si5 107.0(3) . . . . ?
C3 Fe1 C7 Si5 52.6(3) . . . . ?
C10 Fe1 C7 Si5 -166.6(3) . . . . ?
C8 Fe1 C7 Si5 112.0(3) . . . . ?
C5 Fe1 C7 Si5 -138.8(4) . . . . ?
C1 Fe1 C7 Si5 -46.8(3) . . . . ?
C2 Fe1 C7 Si5 3.1(3) . . . . ?
C6 Fe1 C7 Si5 -128.9(3) . . . . ?
Si3 Fe1 C7 Si5 132.9(2) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
Si5 C7 C8 C9 173.4(2) . . . . ?
Fe1 C7 C8 C9 -58.5(2) . . . . ?
C6 C7 C8 Fe1 59.1(2) . . . . ?
Si5 C7 C8 Fe1 -128.1(2) . . . . ?
C4 Fe1 C8 C9 -61.1(2) . . . . ?
C3 Fe1 C8 C9 -103.33(19) . . . . ?
C10 Fe1 C8 C9 40.61(18) . . . . ?
C5 Fe1 C8 C9 -36.1(3) . . . . ?
C7 Fe1 C8 C9 121.8(3) . . . . ?
C1 Fe1 C8 C9 -129.0(5) . . . . ?
C2 Fe1 C8 C9 -137.07(19) . . . . ?
C6 Fe1 C8 C9 84.36(19) . . . . ?
Si3 Fe1 C8 C9 -37.26(16) . . . . ?
C9 Fe1 C8 C7 -121.8(3) . . . . ?
C4 Fe1 C8 C7 177.10(18) . . . . ?
C3 Fe1 C8 C7 134.91(19) . . . . ?
C10 Fe1 C8 C7 -81.2(2) . . . . ?
C5 Fe1 C8 C7 -157.9(2) . . . . ?
C1 Fe1 C8 C7 109.2(5) . . . . ?
C2 Fe1 C8 C7 101.2(2) . . . . ?
C6 Fe1 C8 C7 -37.41(18) . . . . ?
Si3 Fe1 C8 C7 -159.0(2) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
Fe1 C8 C9 C10 -61.4(2) . . . . ?
C7 C8 C9 Si3 140.6(2) . . . . ?
Fe1 C8 C9 Si3 79.6(2) . . . . ?
C7 C8 C9 Fe1 60.9(2) . . . . ?
C18 Si3 C9 C8 47.9(3) . . . . ?
C17 Si3 C9 C8 176.1(3) . . . . ?
C4 Si3 C9 C8 -68.2(3) . . . . ?
Fe1 Si3 C9 C8 -67.5(2) . . . . ?
C18 Si3 C9 C10 -177.9(3) . . . . ?
C17 Si3 C9 C10 -49.7(3) . . . . ?
C4 Si3 C9 C10 66.0(3) . . . . ?
Fe1 Si3 C9 C10 66.7(2) . . . . ?
C18 Si3 C9 Fe1 115.39(16) . . . . ?
C17 Si3 C9 Fe1 -116.44(16) . . . . ?
C4 Si3 C9 Fe1 -0.73(15) . . . . ?
C4 Fe1 C9 C8 122.2(2) . . . . ?
C3 Fe1 C9 C8 86.9(2) . . . . ?
C10 Fe1 C9 C8 -114.8(3) . . . . ?
C5 Fe1 C9 C8 158.01(18) . . . . ?
C7 Fe1 C9 C8 -35.96(18) . . . . ?
C1 Fe1 C9 C8 161.0(2) . . . . ?
C2 Fe1 C9 C8 84.9(3) . . . . ?
C6 Fe1 C9 C8 -78.74(19) . . . . ?
Si3 Fe1 C9 C8 121.5(2) . . . . ?
C4 Fe1 C9 C10 -123.0(2) . . . . ?
C3 Fe1 C9 C10 -158.23(19) . . . . ?
C8 Fe1 C9 C10 114.8(3) . . . . ?
C5 Fe1 C9 C10 -87.2(2) . . . . ?
C7 Fe1 C9 C10 78.9(2) . . . . ?
C1 Fe1 C9 C10 -84.1(3) . . . . ?
C2 Fe1 C9 C10 -160.2(2) . . . . ?
C6 Fe1 C9 C10 36.09(18) . . . . ?
Si3 Fe1 C9 C10 -123.7(2) . . . . ?
C4 Fe1 C9 Si3 0.68(14) . . . . ?
C3 Fe1 C9 Si3 -34.55(16) . . . . ?
C10 Fe1 C9 Si3 123.7(2) . . . . ?
C8 Fe1 C9 Si3 -121.5(2) . . . . ?
C5 Fe1 C9 Si3 36.52(16) . . . . ?
C7 Fe1 C9 Si3 -157.45(17) . . . . ?
C1 Fe1 C9 Si3 39.6(3) . . . . ?
C2 Fe1 C9 Si3 -36.5(3) . . . . ?
C6 Fe1 C9 Si3 159.77(17) . . . . ?
C7 C6 C10 C9 0.1(4) . . . . ?
Si4 C6 C10 C9 -164.8(2) . . . . ?
Fe1 C6 C10 C9 58.7(2) . . . . ?
C7 C6 C10 Fe1 -58.6(2) . . . . ?
Si4 C6 C10 Fe1 136.5(2) . . . . ?
C8 C9 C10 C6 0.2(3) . . . . ?
Si3 C9 C10 C6 -139.9(2) . . . . ?
Fe1 C9 C10 C6 -61.4(2) . . . . ?
C8 C9 C10 Fe1 61.6(2) . . . . ?
Si3 C9 C10 Fe1 -78.5(2) . . . . ?
C9 Fe1 C10 C6 121.4(3) . . . . ?
C4 Fe1 C10 C6 -178.12(18) . . . . ?
C3 Fe1 C10 C6 158.1(2) . . . . ?
C8 Fe1 C10 C6 81.1(2) . . . . ?
C5 Fe1 C10 C6 -136.03(19) . . . . ?
C7 Fe1 C10 C6 37.35(18) . . . . ?
C1 Fe1 C10 C6 -101.8(2) . . . . ?
C2 Fe1 C10 C6 -106.3(5) . . . . ?
Si3 Fe1 C10 C6 157.28(19) . . . . ?
C4 Fe1 C10 C9 60.5(2) . . . . ?
C3 Fe1 C10 C9 36.7(3) . . . . ?
C8 Fe1 C10 C9 -40.23(19) . . . . ?
C5 Fe1 C10 C9 102.6(2) . . . . ?
C7 Fe1 C10 C9 -84.0(2) . . . . ?
C1 Fe1 C10 C9 136.81(19) . . . . ?
C2 Fe1 C10 C9 132.3(5) . . . . ?
C6 Fe1 C10 C9 -121.4(3) . . . . ?
Si3 Fe1 C10 C9 35.93(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        23.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.054

#===end

data_anzafem
_database_code_depnum_ccdc_archive 'CCDC 245772'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H46 Fe Si'
_chemical_formula_sum            'C28 H46 Fe Si'
_chemical_formula_weight         466.59

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   31.0159(2)
_cell_length_b                   9.9066(2)
_cell_length_c                   19.6178(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.403(1)
_cell_angle_gamma                90.00
_cell_volume                     5351.43(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      26.10

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8214
_exptl_absorpt_correction_T_max  0.8454
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      175(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 SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12202
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         26.08
_reflns_number_total             4722
_reflns_number_gt                4180
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART V. 5.054D'
_computing_cell_refinement       'Bruker SAINT V. 6.40'
_computing_data_reduction        'Bruker SAINT V. 6.40'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+11.6666P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4722
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
Fe1 Fe 0.868191(11) 0.17149(3) 0.229005(18) 0.02426(12) Uani 1 1 d . . .
Si1 Si 0.92060(2) -0.02145(7) 0.33001(4) 0.03127(18) Uani 1 1 d . . .
C1 C 0.85527(9) -0.0186(2) 0.25124(14) 0.0294(5) Uani 1 1 d . . .
C2 C 0.83722(9) -0.0050(2) 0.16811(15) 0.0333(6) Uani 1 1 d . . .
C3 C 0.80203(9) 0.1007(3) 0.14181(14) 0.0340(6) Uani 1 1 d . . .
H3 H 0.7856 0.1320 0.0903 0.041 Uiso 1 1 calc R . .
C4 C 0.79506(8) 0.1523(2) 0.20353(14) 0.0313(5) Uani 1 1 d . . .
C5 C 0.82676(8) 0.0779(2) 0.26958(14) 0.0285(5) Uani 1 1 d . . .
H5 H 0.8291 0.0896 0.3192 0.034 Uiso 1 1 calc R . .
C6 C 0.93693(8) 0.1561(3) 0.31385(13) 0.0279(5) Uani 1 1 d . . .
C7 C 0.91631(8) 0.2828(2) 0.32382(13) 0.0278(5) Uani 1 1 d . . .
C8 C 0.90192(9) 0.3606(2) 0.25565(14) 0.0300(5) Uani 1 1 d . . .
H8 H 0.8864 0.4461 0.2465 0.036 Uiso 1 1 calc R . .
C9 C 0.91413(9) 0.2919(3) 0.20325(14) 0.0299(5) Uani 1 1 d . . .
C10 C 0.93644(8) 0.1686(2) 0.23938(14) 0.0287(5) Uani 1 1 d . . .
H10 H 0.9492 0.1035 0.2180 0.034 Uiso 1 1 calc R . .
C11 C 0.84208(11) -0.1062(3) 0.11291(16) 0.0438(7) Uani 1 1 d . . .
C12 C 0.89396(14) -0.1456(4) 0.1329(2) 0.0740(12) Uani 1 1 d . . .
H12A H 0.9120 -0.0652 0.1316 0.111 Uiso 1 1 calc R . .
H12B H 0.8936 -0.2117 0.0955 0.111 Uiso 1 1 calc R . .
H12C H 0.9097 -0.1853 0.1844 0.111 Uiso 1 1 calc R . .
C13 C 0.81320(18) -0.2315(4) 0.1152(3) 0.0840(14) Uani 1 1 d . . .
H13A H 0.8296 -0.2734 0.1661 0.126 Uiso 1 1 calc R . .
H13B H 0.8113 -0.2965 0.0762 0.126 Uiso 1 1 calc R . .
H13C H 0.7803 -0.2042 0.1047 0.126 Uiso 1 1 calc R . .
C14 C 0.81759(13) -0.0542(4) 0.02983(18) 0.0611(9) Uani 1 1 d . . .
H14A H 0.7828 -0.0413 0.0129 0.092 Uiso 1 1 calc R . .
H14B H 0.8221 -0.1201 -0.0036 0.092 Uiso 1 1 calc R . .
H14C H 0.8322 0.0321 0.0272 0.092 Uiso 1 1 calc R . .
C15 C 0.75592(9) 0.2531(3) 0.19529(17) 0.0412(6) Uani 1 1 d . . .
C16 C 0.75843(17) 0.3782(4) 0.1544(3) 0.0892(15) Uani 1 1 d . . .
H16A H 0.7543 0.3543 0.1033 0.134 Uiso 1 1 calc R . .
H16B H 0.7901 0.4218 0.1839 0.134 Uiso 1 1 calc R . .
H16C H 0.7326 0.4405 0.1493 0.134 Uiso 1 1 calc R . .
C17 C 0.76279(18) 0.2980(5) 0.2740(3) 0.1049(19) Uani 1 1 d . . .
H17A H 0.7373 0.3626 0.2676 0.157 Uiso 1 1 calc R . .
H17B H 0.7946 0.3411 0.3022 0.157 Uiso 1 1 calc R . .
H17C H 0.7609 0.2193 0.3028 0.157 Uiso 1 1 calc R . .
C18 C 0.70728(13) 0.1865(5) 0.1519(4) 0.145(3) Uani 1 1 d . . .
H18A H 0.6820 0.2452 0.1524 0.217 Uiso 1 1 calc R . .
H18B H 0.7073 0.1001 0.1762 0.217 Uiso 1 1 calc R . .
H18C H 0.7008 0.1707 0.0987 0.217 Uiso 1 1 calc R . .
C19 C 0.90963(10) 0.3505(3) 0.12860(15) 0.0369(6) Uani 1 1 d . . .
C20 C 0.94807(13) 0.4630(3) 0.14891(18) 0.0534(8) Uani 1 1 d . . .
H20A H 0.9459 0.5022 0.1016 0.080 Uiso 1 1 calc R . .
H20B H 0.9805 0.4247 0.1793 0.080 Uiso 1 1 calc R . .
H20C H 0.9422 0.5333 0.1788 0.080 Uiso 1 1 calc R . .
C21 C 0.91939(12) 0.2437(3) 0.08174(16) 0.0473(7) Uani 1 1 d . . .
H21A H 0.8962 0.1694 0.0703 0.071 Uiso 1 1 calc R . .
H21B H 0.9525 0.2093 0.1111 0.071 Uiso 1 1 calc R . .
H21C H 0.9157 0.2837 0.0336 0.071 Uiso 1 1 calc R . .
C22 C 0.85884(13) 0.4090(4) 0.08093(18) 0.0631(10) Uani 1 1 d . . .
H22A H 0.8348 0.3361 0.0652 0.095 Uiso 1 1 calc R . .
H22B H 0.8573 0.4536 0.0352 0.095 Uiso 1 1 calc R . .
H22C H 0.8519 0.4749 0.1118 0.095 Uiso 1 1 calc R . .
C23 C 0.92062(9) 0.3419(3) 0.39931(14) 0.0336(6) Uani 1 1 d . . .
C24 C 0.90953(13) 0.4919(3) 0.39030(18) 0.0577(9) Uani 1 1 d . . .
H24A H 0.8754 0.5057 0.3531 0.087 Uiso 1 1 calc R . .
H24B H 0.9304 0.5366 0.3720 0.087 Uiso 1 1 calc R . .
H24C H 0.9156 0.5301 0.4400 0.087 Uiso 1 1 calc R . .
C25 C 0.97370(12) 0.3253(4) 0.45911(17) 0.0581(9) Uani 1 1 d . . .
H25A H 0.9783 0.3621 0.5084 0.087 Uiso 1 1 calc R . .
H25B H 0.9946 0.3740 0.4422 0.087 Uiso 1 1 calc R . .
H25C H 0.9823 0.2293 0.4651 0.087 Uiso 1 1 calc R . .
C26 C 0.89015(16) 0.2750(5) 0.4321(2) 0.0835(14) Uani 1 1 d . . .
H26A H 0.8981 0.3147 0.4823 0.125 Uiso 1 1 calc R . .
H26B H 0.8971 0.1780 0.4381 0.125 Uiso 1 1 calc R . .
H26C H 0.8556 0.2892 0.3972 0.125 Uiso 1 1 calc R . .
C27 C 0.96654(11) -0.1403(3) 0.32682(19) 0.0483(7) Uani 1 1 d . . .
H27A H 0.9966 -0.1352 0.3753 0.072 Uiso 1 1 calc R . .
H27B H 0.9733 -0.1154 0.2843 0.072 Uiso 1 1 calc R . .
H27C H 0.9538 -0.2326 0.3192 0.072 Uiso 1 1 calc R . .
C28 C 0.91970(11) -0.0652(3) 0.42180(16) 0.0491(8) Uani 1 1 d . . .
H28A H 0.9489 -0.0292 0.4651 0.074 Uiso 1 1 calc R . .
H28B H 0.9189 -0.1636 0.4265 0.074 Uiso 1 1 calc R . .
H28C H 0.8908 -0.0258 0.4221 0.074 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.02555(19) 0.0253(2) 0.02246(19) 0.00039(13) 0.01152(14) 0.00068(13)
Si1 0.0290(4) 0.0355(4) 0.0315(4) 0.0108(3) 0.0158(3) 0.0063(3)
C1 0.0311(12) 0.0250(12) 0.0342(13) 0.0021(10) 0.0167(11) 0.0001(10)
C2 0.0350(13) 0.0298(13) 0.0352(14) -0.0043(11) 0.0162(11) -0.0018(10)
C3 0.0320(13) 0.0345(14) 0.0273(12) -0.0003(11) 0.0066(11) 0.0005(11)
C4 0.0233(12) 0.0316(13) 0.0356(14) -0.0005(10) 0.0105(11) -0.0018(10)
C5 0.0258(12) 0.0284(12) 0.0334(13) -0.0008(10) 0.0155(10) -0.0029(9)
C6 0.0219(11) 0.0396(14) 0.0228(11) 0.0017(10) 0.0107(10) 0.0000(10)
C7 0.0259(12) 0.0343(13) 0.0246(12) -0.0020(10) 0.0127(10) -0.0049(10)
C8 0.0369(13) 0.0268(12) 0.0300(13) -0.0002(10) 0.0186(11) -0.0025(10)
C9 0.0336(13) 0.0332(13) 0.0278(12) 0.0019(10) 0.0182(11) -0.0021(10)
C10 0.0280(12) 0.0350(13) 0.0274(12) -0.0003(10) 0.0164(10) -0.0008(10)
C11 0.0577(18) 0.0343(15) 0.0412(15) -0.0115(12) 0.0242(14) -0.0031(13)
C12 0.075(2) 0.081(3) 0.060(2) -0.0251(19) 0.026(2) 0.027(2)
C13 0.141(4) 0.045(2) 0.097(3) -0.034(2) 0.080(3) -0.030(2)
C14 0.074(2) 0.068(2) 0.0402(17) -0.0196(16) 0.0251(17) -0.0064(18)
C15 0.0298(13) 0.0386(15) 0.0533(17) 0.0062(13) 0.0175(12) 0.0077(11)
C16 0.100(3) 0.064(2) 0.141(4) 0.050(3) 0.088(3) 0.048(2)
C17 0.118(4) 0.133(4) 0.086(3) 0.028(3) 0.065(3) 0.090(3)
C18 0.0239(18) 0.079(3) 0.272(8) -0.045(4) 0.017(3) 0.0061(19)
C19 0.0490(16) 0.0388(15) 0.0295(13) 0.0059(11) 0.0236(12) 0.0006(12)
C20 0.084(2) 0.0452(17) 0.0434(16) 0.0022(14) 0.0402(17) -0.0181(16)
C21 0.071(2) 0.0501(17) 0.0335(15) -0.0020(13) 0.0354(15) -0.0075(15)
C22 0.069(2) 0.083(3) 0.0442(18) 0.0301(17) 0.0319(17) 0.0235(19)
C23 0.0374(14) 0.0413(15) 0.0275(13) -0.0085(11) 0.0195(11) -0.0092(11)
C24 0.074(2) 0.054(2) 0.0364(16) -0.0113(14) 0.0183(16) 0.0156(16)
C25 0.056(2) 0.075(2) 0.0302(15) -0.0120(15) 0.0081(14) 0.0094(17)
C26 0.113(3) 0.105(3) 0.073(2) -0.050(2) 0.077(3) -0.062(3)
C27 0.0423(16) 0.0495(17) 0.0577(19) 0.0177(15) 0.0271(15) 0.0175(13)
C28 0.0431(16) 0.067(2) 0.0397(16) 0.0200(15) 0.0209(13) 0.0049(14)

_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
Fe1 C1 2.015(2) . ?
Fe1 C6 2.018(2) . ?
Fe1 C5 2.021(2) . ?
Fe1 C10 2.031(2) . ?
Fe1 C7 2.085(2) . ?
Fe1 C2 2.086(2) . ?
Fe1 C8 2.091(2) . ?
Fe1 C9 2.091(2) . ?
Fe1 C4 2.095(2) . ?
Fe1 C3 2.097(2) . ?
Fe1 Si1 2.6939(7) . ?
Si1 C28 1.865(3) . ?
Si1 C27 1.871(3) . ?
Si1 C6 1.897(3) . ?
Si1 C1 1.901(3) . ?
C1 C5 1.456(3) . ?
C1 C2 1.466(3) . ?
C2 C3 1.427(4) . ?
C2 C11 1.533(4) . ?
C3 C4 1.420(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(3) . ?
C4 C15 1.522(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.462(3) . ?
C6 C10 1.459(3) . ?
C7 C8 1.426(3) . ?
C7 C23 1.540(3) . ?
C8 C9 1.422(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 C19 1.521(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.522(5) . ?
C11 C13 1.544(5) . ?
C11 C14 1.536(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.498(4) . ?
C15 C18 1.501(5) . ?
C15 C17 1.525(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.520(4) . ?
C19 C22 1.529(4) . ?
C19 C20 1.544(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.519(4) . ?
C23 C24 1.517(4) . ?
C23 C25 1.528(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
C1 Fe1 C6 89.46(10) . . ?
C1 Fe1 C5 42.28(9) . . ?
C6 Fe1 C5 105.21(10) . . ?
C1 Fe1 C10 105.49(10) . . ?
C6 Fe1 C10 42.24(9) . . ?
C5 Fe1 C10 140.90(10) . . ?
C1 Fe1 C7 115.67(10) . . ?
C6 Fe1 C7 41.71(10) . . ?
C5 Fe1 C7 102.41(9) . . ?
C10 Fe1 C7 68.46(9) . . ?
C1 Fe1 C2 41.87(10) . . ?
C6 Fe1 C2 116.24(10) . . ?
C5 Fe1 C2 68.43(10) . . ?
C10 Fe1 C2 103.27(10) . . ?
C7 Fe1 C2 154.96(10) . . ?
C1 Fe1 C8 155.47(10) . . ?
C6 Fe1 C8 69.18(10) . . ?
C5 Fe1 C8 130.39(9) . . ?
C10 Fe1 C8 66.99(10) . . ?
C7 Fe1 C8 39.93(9) . . ?
C2 Fe1 C8 159.97(10) . . ?
C1 Fe1 C9 144.22(10) . . ?
C6 Fe1 C9 70.35(9) . . ?
C5 Fe1 C9 169.85(10) . . ?
C10 Fe1 C9 40.32(10) . . ?
C7 Fe1 C9 68.06(9) . . ?
C2 Fe1 C9 121.69(10) . . ?
C8 Fe1 C9 39.75(9) . . ?
C1 Fe1 C4 70.47(10) . . ?
C6 Fe1 C4 143.80(10) . . ?
C5 Fe1 C4 40.32(10) . . ?
C10 Fe1 C4 170.65(10) . . ?
C7 Fe1 C4 120.85(9) . . ?
C2 Fe1 C4 67.96(10) . . ?
C8 Fe1 C4 120.20(10) . . ?
C9 Fe1 C4 141.04(10) . . ?
C1 Fe1 C3 69.30(10) . . ?
C6 Fe1 C3 155.95(10) . . ?
C5 Fe1 C3 66.86(10) . . ?
C10 Fe1 C3 131.33(10) . . ?
C7 Fe1 C3 159.14(10) . . ?
C2 Fe1 C3 39.89(10) . . ?
C8 Fe1 C3 133.83(10) . . ?
C9 Fe1 C3 120.90(10) . . ?
C4 Fe1 C3 39.59(10) . . ?
C1 Fe1 Si1 44.79(7) . . ?
C6 Fe1 Si1 44.67(7) . . ?
C5 Fe1 Si1 70.29(7) . . ?
C10 Fe1 Si1 70.62(7) . . ?
C7 Fe1 Si1 77.12(7) . . ?
C2 Fe1 Si1 77.85(7) . . ?
C8 Fe1 Si1 112.87(7) . . ?
C9 Fe1 Si1 109.57(7) . . ?
C4 Fe1 Si1 109.39(7) . . ?
C3 Fe1 Si1 113.29(7) . . ?
C28 Si1 C27 103.65(14) . . ?
C28 Si1 C6 120.05(13) . . ?
C27 Si1 C6 108.17(12) . . ?
C28 Si1 C1 107.72(12) . . ?
C27 Si1 C1 121.69(13) . . ?
C6 Si1 C1 96.73(10) . . ?
C28 Si1 Fe1 127.08(10) . . ?
C27 Si1 Fe1 129.26(10) . . ?
C6 Si1 Fe1 48.42(7) . . ?
C1 Si1 Fe1 48.31(7) . . ?
C5 C1 C2 104.5(2) . . ?
C5 C1 Si1 110.50(17) . . ?
C2 C1 Si1 128.61(18) . . ?
C5 C1 Fe1 69.10(13) . . ?
C2 C1 Fe1 71.66(14) . . ?
Si1 C1 Fe1 86.90(10) . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 C11 122.1(2) . . ?
C1 C2 C11 127.9(2) . . ?
C3 C2 Fe1 70.49(14) . . ?
C1 C2 Fe1 66.48(13) . . ?
C11 C2 Fe1 141.59(19) . . ?
C4 C3 C2 110.3(2) . . ?
C4 C3 Fe1 70.11(14) . . ?
C2 C3 Fe1 69.62(14) . . ?
C4 C3 H3 124.8 . . ?
C2 C3 H3 124.8 . . ?
Fe1 C3 H3 127.1 . . ?
C5 C4 C3 106.1(2) . . ?
C5 C4 C15 128.4(2) . . ?
C3 C4 C15 125.0(2) . . ?
C5 C4 Fe1 67.06(13) . . ?
C3 C4 Fe1 70.30(14) . . ?
C15 C4 Fe1 133.58(18) . . ?
C4 C5 C1 111.1(2) . . ?
C4 C5 Fe1 72.61(14) . . ?
C1 C5 Fe1 68.62(13) . . ?
C4 C5 H5 124.5 . . ?
C1 C5 H5 124.5 . . ?
Fe1 C5 H5 125.9 . . ?
C7 C6 C10 104.9(2) . . ?
C7 C6 Si1 127.34(17) . . ?
C10 C6 Si1 111.45(17) . . ?
C7 C6 Fe1 71.59(13) . . ?
C10 C6 Fe1 69.37(13) . . ?
Si1 C6 Fe1 86.90(10) . . ?
C8 C7 C6 107.8(2) . . ?
C8 C7 C23 123.2(2) . . ?
C6 C7 C23 127.3(2) . . ?
C8 C7 Fe1 70.28(13) . . ?
C6 C7 Fe1 66.70(13) . . ?
C23 C7 Fe1 140.22(17) . . ?
C9 C8 C7 110.3(2) . . ?
C9 C8 Fe1 70.10(14) . . ?
C7 C8 Fe1 69.79(14) . . ?
C9 C8 H8 124.9 . . ?
C7 C8 H8 124.9 . . ?
Fe1 C8 H8 126.9 . . ?
C10 C9 C8 106.3(2) . . ?
C10 C9 C19 128.0(2) . . ?
C8 C9 C19 125.2(2) . . ?
C10 C9 Fe1 67.60(13) . . ?
C8 C9 Fe1 70.15(13) . . ?
C19 C9 Fe1 132.83(18) . . ?
C9 C10 C6 110.5(2) . . ?
C9 C10 Fe1 72.08(14) . . ?
C6 C10 Fe1 68.40(13) . . ?
C9 C10 H10 124.7 . . ?
C6 C10 H10 124.7 . . ?
Fe1 C10 H10 126.4 . . ?
C12 C11 C2 115.0(2) . . ?
C12 C11 C13 110.2(3) . . ?
C2 C11 C13 105.0(2) . . ?
C12 C11 C14 107.9(3) . . ?
C2 C11 C14 111.6(2) . . ?
C13 C11 C14 106.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C18 110.3(4) . . ?
C16 C15 C4 111.4(2) . . ?
C18 C15 C4 108.4(3) . . ?
C16 C15 C17 106.4(3) . . ?
C18 C15 C17 109.8(4) . . ?
C4 C15 C17 110.6(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 C21 111.2(2) . . ?
C9 C19 C22 110.2(2) . . ?
C21 C19 C22 109.3(3) . . ?
C9 C19 C20 108.0(2) . . ?
C21 C19 C20 108.2(2) . . ?
C22 C19 C20 109.9(3) . . ?
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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C24 108.9(3) . . ?
C26 C23 C25 106.8(3) . . ?
C24 C23 C25 107.5(2) . . ?
C26 C23 C7 116.5(2) . . ?
C24 C23 C7 110.2(2) . . ?
C25 C23 C7 106.5(2) . . ?
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 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C1 Fe1 Si1 C28 -80.66(17) . . . . ?
C6 Fe1 Si1 C28 99.70(17) . . . . ?
C5 Fe1 Si1 C28 -39.65(15) . . . . ?
C10 Fe1 Si1 C28 140.20(15) . . . . ?
C7 Fe1 Si1 C28 68.78(15) . . . . ?
C2 Fe1 Si1 C28 -110.85(15) . . . . ?
C8 Fe1 Si1 C28 86.93(15) . . . . ?
C9 Fe1 Si1 C28 129.57(15) . . . . ?
C4 Fe1 Si1 C28 -49.72(15) . . . . ?
C3 Fe1 Si1 C28 -92.16(16) . . . . ?
C1 Fe1 Si1 C27 100.40(17) . . . . ?
C6 Fe1 Si1 C27 -79.24(17) . . . . ?
C5 Fe1 Si1 C27 141.41(16) . . . . ?
C10 Fe1 Si1 C27 -38.74(16) . . . . ?
C7 Fe1 Si1 C27 -110.16(15) . . . . ?
C2 Fe1 Si1 C27 70.21(16) . . . . ?
C8 Fe1 Si1 C27 -92.01(16) . . . . ?
C9 Fe1 Si1 C27 -49.37(16) . . . . ?
C4 Fe1 Si1 C27 131.35(16) . . . . ?
C3 Fe1 Si1 C27 88.90(16) . . . . ?
C1 Fe1 Si1 C6 179.64(14) . . . . ?
C5 Fe1 Si1 C6 -139.35(12) . . . . ?
C10 Fe1 Si1 C6 40.50(12) . . . . ?
C7 Fe1 Si1 C6 -30.92(11) . . . . ?
C2 Fe1 Si1 C6 149.45(12) . . . . ?
C8 Fe1 Si1 C6 -12.77(12) . . . . ?
C9 Fe1 Si1 C6 29.87(12) . . . . ?
C4 Fe1 Si1 C6 -149.41(12) . . . . ?
C3 Fe1 Si1 C6 168.14(12) . . . . ?
C6 Fe1 Si1 C1 -179.64(14) . . . . ?
C5 Fe1 Si1 C1 41.01(12) . . . . ?
C10 Fe1 Si1 C1 -139.14(12) . . . . ?
C7 Fe1 Si1 C1 149.44(12) . . . . ?
C2 Fe1 Si1 C1 -30.19(12) . . . . ?
C8 Fe1 Si1 C1 167.59(12) . . . . ?
C9 Fe1 Si1 C1 -149.77(12) . . . . ?
C4 Fe1 Si1 C1 30.95(12) . . . . ?
C3 Fe1 Si1 C1 -11.50(13) . . . . ?
C28 Si1 C1 C5 57.9(2) . . . . ?
C27 Si1 C1 C5 177.18(17) . . . . ?
C6 Si1 C1 C5 -66.59(18) . . . . ?
Fe1 Si1 C1 C5 -66.32(15) . . . . ?
C28 Si1 C1 C2 -172.3(2) . . . . ?
C27 Si1 C1 C2 -53.0(3) . . . . ?
C6 Si1 C1 C2 63.2(2) . . . . ?
Fe1 Si1 C1 C2 63.5(2) . . . . ?
C28 Si1 C1 Fe1 124.27(13) . . . . ?
C27 Si1 C1 Fe1 -116.50(13) . . . . ?
C6 Si1 C1 Fe1 -0.27(10) . . . . ?
C6 Fe1 C1 C5 113.59(15) . . . . ?
C10 Fe1 C1 C5 153.16(14) . . . . ?
C7 Fe1 C1 C5 79.98(15) . . . . ?
C2 Fe1 C1 C5 -114.10(19) . . . . ?
C8 Fe1 C1 C5 84.8(3) . . . . ?
C9 Fe1 C1 C5 167.56(16) . . . . ?
C4 Fe1 C1 C5 -35.68(14) . . . . ?
C3 Fe1 C1 C5 -77.95(15) . . . . ?
Si1 Fe1 C1 C5 113.34(16) . . . . ?
C6 Fe1 C1 C2 -132.30(15) . . . . ?
C5 Fe1 C1 C2 114.10(19) . . . . ?
C10 Fe1 C1 C2 -92.74(15) . . . . ?
C7 Fe1 C1 C2 -165.91(13) . . . . ?
C8 Fe1 C1 C2 -161.0(2) . . . . ?
C9 Fe1 C1 C2 -78.3(2) . . . . ?
C4 Fe1 C1 C2 78.42(15) . . . . ?
C3 Fe1 C1 C2 36.15(14) . . . . ?
Si1 Fe1 C1 C2 -132.56(17) . . . . ?
C6 Fe1 C1 Si1 0.25(10) . . . . ?
C5 Fe1 C1 Si1 -113.34(16) . . . . ?
C10 Fe1 C1 Si1 39.82(11) . . . . ?
C7 Fe1 C1 Si1 -33.36(12) . . . . ?
C2 Fe1 C1 Si1 132.56(17) . . . . ?
C8 Fe1 C1 Si1 -28.5(3) . . . . ?
C9 Fe1 C1 Si1 54.22(19) . . . . ?
C4 Fe1 C1 Si1 -149.02(12) . . . . ?
C3 Fe1 C1 Si1 168.71(12) . . . . ?
C5 C1 C2 C3 3.3(3) . . . . ?
Si1 C1 C2 C3 -128.7(2) . . . . ?
Fe1 C1 C2 C3 -58.47(18) . . . . ?
C5 C1 C2 C11 -160.2(3) . . . . ?
Si1 C1 C2 C11 67.8(3) . . . . ?
Fe1 C1 C2 C11 138.1(3) . . . . ?
C5 C1 C2 Fe1 61.73(15) . . . . ?
Si1 C1 C2 Fe1 -70.27(18) . . . . ?
C1 Fe1 C2 C3 120.6(2) . . . . ?
C6 Fe1 C2 C3 176.16(14) . . . . ?
C5 Fe1 C2 C3 79.29(16) . . . . ?
C10 Fe1 C2 C3 -140.88(15) . . . . ?
C7 Fe1 C2 C3 151.8(2) . . . . ?
C8 Fe1 C2 C3 -82.6(3) . . . . ?
C9 Fe1 C2 C3 -101.68(16) . . . . ?
C4 Fe1 C2 C3 35.71(15) . . . . ?
Si1 Fe1 C2 C3 152.67(15) . . . . ?
C6 Fe1 C2 C1 55.54(16) . . . . ?
C5 Fe1 C2 C1 -41.33(14) . . . . ?
C10 Fe1 C2 C1 98.51(14) . . . . ?
C7 Fe1 C2 C1 31.2(3) . . . . ?
C8 Fe1 C2 C1 156.8(3) . . . . ?
C9 Fe1 C2 C1 137.70(14) . . . . ?
C4 Fe1 C2 C1 -84.91(15) . . . . ?
C3 Fe1 C2 C1 -120.6(2) . . . . ?
Si1 Fe1 C2 C1 32.06(12) . . . . ?
C1 Fe1 C2 C11 -121.9(4) . . . . ?
C6 Fe1 C2 C11 -66.4(3) . . . . ?
C5 Fe1 C2 C11 -163.2(3) . . . . ?
C10 Fe1 C2 C11 -23.4(3) . . . . ?
C7 Fe1 C2 C11 -90.7(4) . . . . ?
C8 Fe1 C2 C11 34.9(5) . . . . ?
C9 Fe1 C2 C11 15.8(4) . . . . ?
C4 Fe1 C2 C11 153.2(3) . . . . ?
C3 Fe1 C2 C11 117.5(4) . . . . ?
Si1 Fe1 C2 C11 -89.8(3) . . . . ?
C1 C2 C3 C4 -2.3(3) . . . . ?
C11 C2 C3 C4 162.3(2) . . . . ?
Fe1 C2 C3 C4 -58.35(18) . . . . ?
C1 C2 C3 Fe1 56.00(17) . . . . ?
C11 C2 C3 Fe1 -139.4(3) . . . . ?
C1 Fe1 C3 C4 84.03(16) . . . . ?
C6 Fe1 C3 C4 113.4(2) . . . . ?
C5 Fe1 C3 C4 38.35(15) . . . . ?
C10 Fe1 C3 C4 176.78(14) . . . . ?
C7 Fe1 C3 C4 -24.0(3) . . . . ?
C2 Fe1 C3 C4 121.9(2) . . . . ?
C8 Fe1 C3 C4 -86.17(18) . . . . ?
C9 Fe1 C3 C4 -134.29(15) . . . . ?
Si1 Fe1 C3 C4 92.67(14) . . . . ?
C1 Fe1 C3 C2 -37.88(15) . . . . ?
C6 Fe1 C3 C2 -8.5(3) . . . . ?
C5 Fe1 C3 C2 -83.56(16) . . . . ?
C10 Fe1 C3 C2 54.9(2) . . . . ?
C7 Fe1 C3 C2 -145.9(3) . . . . ?
C8 Fe1 C3 C2 151.92(15) . . . . ?
C9 Fe1 C3 C2 103.80(16) . . . . ?
C4 Fe1 C3 C2 -121.9(2) . . . . ?
Si1 Fe1 C3 C2 -29.25(16) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
Fe1 C3 C4 C5 -57.70(16) . . . . ?
C2 C3 C4 C15 -171.9(2) . . . . ?
Fe1 C3 C4 C15 130.0(2) . . . . ?
C2 C3 C4 Fe1 58.06(18) . . . . ?
C1 Fe1 C4 C5 37.33(14) . . . . ?
C6 Fe1 C4 C5 -22.6(2) . . . . ?
C10 Fe1 C4 C5 103.1(6) . . . . ?
C7 Fe1 C4 C5 -71.54(17) . . . . ?
C2 Fe1 C4 C5 82.19(15) . . . . ?
C8 Fe1 C4 C5 -118.23(15) . . . . ?
C9 Fe1 C4 C5 -164.20(15) . . . . ?
C3 Fe1 C4 C5 118.2(2) . . . . ?
Si1 Fe1 C4 C5 14.73(15) . . . . ?
C1 Fe1 C4 C3 -80.82(16) . . . . ?
C6 Fe1 C4 C3 -140.71(18) . . . . ?
C5 Fe1 C4 C3 -118.2(2) . . . . ?
C10 Fe1 C4 C3 -15.1(7) . . . . ?
C7 Fe1 C4 C3 170.31(14) . . . . ?
C2 Fe1 C4 C3 -35.96(15) . . . . ?
C8 Fe1 C4 C3 123.62(15) . . . . ?
C9 Fe1 C4 C3 77.7(2) . . . . ?
Si1 Fe1 C4 C3 -103.43(14) . . . . ?
C1 Fe1 C4 C15 159.2(3) . . . . ?
C6 Fe1 C4 C15 99.3(3) . . . . ?
C5 Fe1 C4 C15 121.9(3) . . . . ?
C10 Fe1 C4 C15 -135.0(5) . . . . ?
C7 Fe1 C4 C15 50.3(3) . . . . ?
C2 Fe1 C4 C15 -155.9(3) . . . . ?
C8 Fe1 C4 C15 3.6(3) . . . . ?
C9 Fe1 C4 C15 -42.3(3) . . . . ?
C3 Fe1 C4 C15 -120.0(3) . . . . ?
Si1 Fe1 C4 C15 136.6(2) . . . . ?
C3 C4 C5 C1 1.8(3) . . . . ?
C15 C4 C5 C1 173.7(2) . . . . ?
Fe1 C4 C5 C1 -57.98(16) . . . . ?
C3 C4 C5 Fe1 59.78(17) . . . . ?
C15 C4 C5 Fe1 -128.3(3) . . . . ?
C2 C1 C5 C4 -3.2(3) . . . . ?
Si1 C1 C5 C4 138.53(17) . . . . ?
Fe1 C1 C5 C4 60.33(17) . . . . ?
C2 C1 C5 Fe1 -63.49(16) . . . . ?
Si1 C1 C5 Fe1 78.20(12) . . . . ?
C1 Fe1 C5 C4 -121.8(2) . . . . ?
C6 Fe1 C5 C4 166.42(14) . . . . ?
C10 Fe1 C5 C4 -165.47(16) . . . . ?
C7 Fe1 C5 C4 123.50(15) . . . . ?
C2 Fe1 C5 C4 -80.92(15) . . . . ?
C8 Fe1 C5 C4 91.04(17) . . . . ?
C9 Fe1 C5 C4 103.8(5) . . . . ?
C3 Fe1 C5 C4 -37.66(14) . . . . ?
Si1 Fe1 C5 C4 -165.24(15) . . . . ?
C6 Fe1 C5 C1 -71.74(15) . . . . ?
C10 Fe1 C5 C1 -43.6(2) . . . . ?
C7 Fe1 C5 C1 -114.66(14) . . . . ?
C2 Fe1 C5 C1 40.93(14) . . . . ?
C8 Fe1 C5 C1 -147.12(15) . . . . ?
C9 Fe1 C5 C1 -134.4(5) . . . . ?
C4 Fe1 C5 C1 121.8(2) . . . . ?
C3 Fe1 C5 C1 84.18(15) . . . . ?
Si1 Fe1 C5 C1 -43.40(12) . . . . ?
C28 Si1 C6 C7 -50.8(2) . . . . ?
C27 Si1 C6 C7 -169.2(2) . . . . ?
C1 Si1 C6 C7 64.2(2) . . . . ?
Fe1 Si1 C6 C7 63.96(19) . . . . ?
C28 Si1 C6 C10 178.90(17) . . . . ?
C27 Si1 C6 C10 60.4(2) . . . . ?
C1 Si1 C6 C10 -66.12(18) . . . . ?
Fe1 Si1 C6 C10 -66.39(15) . . . . ?
C28 Si1 C6 Fe1 -114.71(13) . . . . ?
C27 Si1 C6 Fe1 126.81(12) . . . . ?
C1 Si1 C6 Fe1 0.27(10) . . . . ?
C1 Fe1 C6 C7 -131.42(14) . . . . ?
C5 Fe1 C6 C7 -91.71(14) . . . . ?
C10 Fe1 C6 C7 114.52(19) . . . . ?
C2 Fe1 C6 C7 -164.81(13) . . . . ?
C8 Fe1 C6 C7 36.25(13) . . . . ?
C9 Fe1 C6 C7 78.72(14) . . . . ?
C4 Fe1 C6 C7 -76.8(2) . . . . ?
C3 Fe1 C6 C7 -158.8(2) . . . . ?
Si1 Fe1 C6 C7 -131.17(16) . . . . ?
C1 Fe1 C6 C10 114.06(15) . . . . ?
C5 Fe1 C6 C10 153.77(14) . . . . ?
C7 Fe1 C6 C10 -114.52(19) . . . . ?
C2 Fe1 C6 C10 80.67(16) . . . . ?
C8 Fe1 C6 C10 -78.27(15) . . . . ?
C9 Fe1 C6 C10 -35.80(14) . . . . ?
C4 Fe1 C6 C10 168.68(16) . . . . ?
C3 Fe1 C6 C10 86.7(3) . . . . ?
Si1 Fe1 C6 C10 114.31(16) . . . . ?
C1 Fe1 C6 Si1 -0.25(10) . . . . ?
C5 Fe1 C6 Si1 39.46(11) . . . . ?
C10 Fe1 C6 Si1 -114.31(16) . . . . ?
C7 Fe1 C6 Si1 131.17(16) . . . . ?
C2 Fe1 C6 Si1 -33.64(13) . . . . ?
C8 Fe1 C6 Si1 167.41(12) . . . . ?
C9 Fe1 C6 Si1 -150.12(12) . . . . ?
C4 Fe1 C6 Si1 54.36(19) . . . . ?
C3 Fe1 C6 Si1 -27.6(3) . . . . ?
C10 C6 C7 C8 3.4(2) . . . . ?
Si1 C6 C7 C8 -129.4(2) . . . . ?
Fe1 C6 C7 C8 -58.38(16) . . . . ?
C10 C6 C7 C23 -161.9(2) . . . . ?
Si1 C6 C7 C23 65.4(3) . . . . ?
Fe1 C6 C7 C23 136.4(2) . . . . ?
C10 C6 C7 Fe1 61.77(15) . . . . ?
Si1 C6 C7 Fe1 -71.00(17) . . . . ?
C1 Fe1 C7 C8 176.85(14) . . . . ?
C6 Fe1 C7 C8 120.56(19) . . . . ?
C5 Fe1 C7 C8 -140.43(14) . . . . ?
C10 Fe1 C7 C8 79.45(15) . . . . ?
C2 Fe1 C7 C8 154.3(2) . . . . ?
C9 Fe1 C7 C8 35.89(14) . . . . ?
C4 Fe1 C7 C8 -101.49(15) . . . . ?
C3 Fe1 C7 C8 -84.0(3) . . . . ?
Si1 Fe1 C7 C8 153.44(14) . . . . ?
C1 Fe1 C7 C6 56.30(15) . . . . ?
C5 Fe1 C7 C6 99.01(14) . . . . ?
C10 Fe1 C7 C6 -41.11(13) . . . . ?
C2 Fe1 C7 C6 33.7(3) . . . . ?
C8 Fe1 C7 C6 -120.56(19) . . . . ?
C9 Fe1 C7 C6 -84.67(14) . . . . ?
C4 Fe1 C7 C6 137.95(14) . . . . ?
C3 Fe1 C7 C6 155.5(3) . . . . ?
Si1 Fe1 C7 C6 32.88(12) . . . . ?
C1 Fe1 C7 C23 -64.6(3) . . . . ?
C6 Fe1 C7 C23 -120.9(3) . . . . ?
C5 Fe1 C7 C23 -21.9(3) . . . . ?
C10 Fe1 C7 C23 -162.0(3) . . . . ?
C2 Fe1 C7 C23 -87.1(4) . . . . ?
C8 Fe1 C7 C23 118.6(3) . . . . ?
C9 Fe1 C7 C23 154.5(3) . . . . ?
C4 Fe1 C7 C23 17.1(3) . . . . ?
C3 Fe1 C7 C23 34.6(5) . . . . ?
Si1 Fe1 C7 C23 -88.0(3) . . . . ?
C6 C7 C8 C9 -2.3(3) . . . . ?
C23 C7 C8 C9 163.7(2) . . . . ?
Fe1 C7 C8 C9 -58.48(17) . . . . ?
C6 C7 C8 Fe1 56.18(16) . . . . ?
C23 C7 C8 Fe1 -137.8(2) . . . . ?
C1 Fe1 C8 C9 114.9(2) . . . . ?
C6 Fe1 C8 C9 83.94(15) . . . . ?
C5 Fe1 C8 C9 176.52(14) . . . . ?
C10 Fe1 C8 C9 38.29(14) . . . . ?
C7 Fe1 C8 C9 121.7(2) . . . . ?
C2 Fe1 C8 C9 -25.8(4) . . . . ?
C4 Fe1 C8 C9 -135.02(15) . . . . ?
C3 Fe1 C8 C9 -87.65(18) . . . . ?
Si1 Fe1 C8 C9 93.51(14) . . . . ?
C1 Fe1 C8 C7 -6.8(3) . . . . ?
C6 Fe1 C8 C7 -37.80(14) . . . . ?
C5 Fe1 C8 C7 54.77(18) . . . . ?
C10 Fe1 C8 C7 -83.45(15) . . . . ?
C2 Fe1 C8 C7 -147.6(3) . . . . ?
C9 Fe1 C8 C7 -121.7(2) . . . . ?
C4 Fe1 C8 C7 103.24(15) . . . . ?
C3 Fe1 C8 C7 150.61(15) . . . . ?
Si1 Fe1 C8 C7 -28.23(15) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
Fe1 C8 C9 C10 -58.13(16) . . . . ?
C7 C8 C9 C19 -172.7(2) . . . . ?
Fe1 C8 C9 C19 129.0(3) . . . . ?
C7 C8 C9 Fe1 58.30(17) . . . . ?
C1 Fe1 C9 C10 -21.7(2) . . . . ?
C6 Fe1 C9 C10 37.43(14) . . . . ?
C5 Fe1 C9 C10 103.0(5) . . . . ?
C7 Fe1 C9 C10 82.13(15) . . . . ?
C2 Fe1 C9 C10 -71.92(17) . . . . ?
C8 Fe1 C9 C10 118.2(2) . . . . ?
C4 Fe1 C9 C10 -165.48(15) . . . . ?
C3 Fe1 C9 C10 -118.96(15) . . . . ?
Si1 Fe1 C9 C10 15.60(15) . . . . ?
C1 Fe1 C9 C8 -139.91(18) . . . . ?
C6 Fe1 C9 C8 -80.75(15) . . . . ?
C5 Fe1 C9 C8 -15.2(6) . . . . ?
C10 Fe1 C9 C8 -118.2(2) . . . . ?
C7 Fe1 C9 C8 -36.04(14) . . . . ?
C2 Fe1 C9 C8 169.90(14) . . . . ?
C4 Fe1 C9 C8 76.3(2) . . . . ?
C3 Fe1 C9 C8 122.86(15) . . . . ?
Si1 Fe1 C9 C8 -102.57(14) . . . . ?
C1 Fe1 C9 C19 100.0(3) . . . . ?
C6 Fe1 C9 C19 159.2(3) . . . . ?
C5 Fe1 C9 C19 -135.3(5) . . . . ?
C10 Fe1 C9 C19 121.7(3) . . . . ?
C7 Fe1 C9 C19 -156.1(3) . . . . ?
C2 Fe1 C9 C19 49.8(3) . . . . ?
C8 Fe1 C9 C19 -120.1(3) . . . . ?
C4 Fe1 C9 C19 -43.7(3) . . . . ?
C3 Fe1 C9 C19 2.8(3) . . . . ?
Si1 Fe1 C9 C19 137.3(2) . . . . ?
C8 C9 C10 C6 2.1(3) . . . . ?
C19 C9 C10 C6 174.6(2) . . . . ?
Fe1 C9 C10 C6 -57.70(16) . . . . ?
C8 C9 C10 Fe1 59.77(17) . . . . ?
C19 C9 C10 Fe1 -127.7(3) . . . . ?
C7 C6 C10 C9 -3.4(3) . . . . ?
Si1 C6 C10 C9 137.77(18) . . . . ?
Fe1 C6 C10 C9 59.89(17) . . . . ?
C7 C6 C10 Fe1 -63.29(15) . . . . ?
Si1 C6 C10 Fe1 77.88(12) . . . . ?
C1 Fe1 C10 C9 167.01(14) . . . . ?
C6 Fe1 C10 C9 -121.6(2) . . . . ?
C5 Fe1 C10 C9 -164.19(15) . . . . ?
C7 Fe1 C10 C9 -81.03(15) . . . . ?
C2 Fe1 C10 C9 123.78(15) . . . . ?
C8 Fe1 C10 C9 -37.76(14) . . . . ?
C4 Fe1 C10 C9 103.9(6) . . . . ?
C3 Fe1 C10 C9 91.18(17) . . . . ?
Si1 Fe1 C10 C9 -164.42(15) . . . . ?
C1 Fe1 C10 C6 -71.35(15) . . . . ?
C5 Fe1 C10 C6 -42.6(2) . . . . ?
C7 Fe1 C10 C6 40.60(14) . . . . ?
C2 Fe1 C10 C6 -114.58(15) . . . . ?
C8 Fe1 C10 C6 83.87(15) . . . . ?
C9 Fe1 C10 C6 121.6(2) . . . . ?
C4 Fe1 C10 C6 -134.4(6) . . . . ?
C3 Fe1 C10 C6 -147.19(15) . . . . ?
Si1 Fe1 C10 C6 -42.78(12) . . . . ?
C3 C2 C11 C12 141.3(3) . . . . ?
C1 C2 C11 C12 -57.3(4) . . . . ?
Fe1 C2 C11 C12 42.3(5) . . . . ?
C3 C2 C11 C13 -97.4(3) . . . . ?
C1 C2 C11 C13 63.9(4) . . . . ?
Fe1 C2 C11 C13 163.5(3) . . . . ?
C3 C2 C11 C14 18.0(4) . . . . ?
C1 C2 C11 C14 179.4(3) . . . . ?
Fe1 C2 C11 C14 -81.0(4) . . . . ?
C5 C4 C15 C16 134.0(3) . . . . ?
C3 C4 C15 C16 -55.5(4) . . . . ?
Fe1 C4 C15 C16 40.1(4) . . . . ?
C5 C4 C15 C18 -104.5(4) . . . . ?
C3 C4 C15 C18 66.0(5) . . . . ?
Fe1 C4 C15 C18 161.6(4) . . . . ?
C5 C4 C15 C17 15.9(4) . . . . ?
C3 C4 C15 C17 -173.6(3) . . . . ?
Fe1 C4 C15 C17 -78.0(4) . . . . ?
C10 C9 C19 C21 16.3(4) . . . . ?
C8 C9 C19 C21 -172.5(2) . . . . ?
Fe1 C9 C19 C21 -77.4(3) . . . . ?
C10 C9 C19 C22 137.6(3) . . . . ?
C8 C9 C19 C22 -51.1(4) . . . . ?
Fe1 C9 C19 C22 43.9(4) . . . . ?
C10 C9 C19 C20 -102.3(3) . . . . ?
C8 C9 C19 C20 68.9(3) . . . . ?
Fe1 C9 C19 C20 163.9(2) . . . . ?
C8 C7 C23 C26 122.5(3) . . . . ?
C6 C7 C23 C26 -74.4(4) . . . . ?
Fe1 C7 C23 C26 23.5(5) . . . . ?
C8 C7 C23 C24 -2.3(3) . . . . ?
C6 C7 C23 C24 160.9(3) . . . . ?
Fe1 C7 C23 C24 -101.3(3) . . . . ?
C8 C7 C23 C25 -118.6(3) . . . . ?
C6 C7 C23 C25 44.5(3) . . . . ?
Fe1 C7 C23 C25 142.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.889
_diffrn_reflns_theta_full        26.08
_diffrn_measured_fraction_theta_full 0.889
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.058

#===end

data_Cp#2Yb(OEt2)
_database_code_depnum_ccdc_archive 'CCDC 245773'
#------------------------------------------------------------------------------
_audit_creation_date             'Fri Jul 9 15:57:24 2004'
_audit_creation_method           'by teXsan'
_audit_update_record             ?

_publ_section_title_footnote     
;
ENTER FOOTNOTE TO TITLE OF PAPER
;
_publ_section_synopsis           
;
ENTER SYNOPSIS
;
#------------------------------------------------------------------------------
# TEXT

_publ_section_abstract           
;
ENTER ABSTRACT
;

_publ_section_comment            
;
The structure of bis(ditertiarybutyl)ytterbocene ether is of
interest in order to compare it with the structure of the analogous
decamethylytterbocene ether, of which the structure is known.
;

_publ_section_acknowledgements   
;
ENTER ACKNOWLEDGEMENTS
;

_publ_section_references         
;
ENTER OTHER REFERENCES

SIR92: Altomare, A., Cascarano, M., Giacovazzo, C., Guagliardi, A.
(1993). J. Appl. Cryst., 26, 343.

SMART v5.052d: Area-Detector Software Package,
Bruker Analytical X-ray Systems, Inc.: Madison, WI, (1995-99)

SAINT: SAX Area-Dectector Integration Program, V5.04;
Siemens Industrial Automation, Inc.: Madison, WI, (1995)

teXsan: Crystal Structure Analysis Package,
Molecular Structure Corporation, (1985 & 1992).

;

_publ_section_figure_captions    
;
ENTER FIGURE CAPTIONS
;

_publ_section_exptl_prep         
;
ENTER COMPOUND PREPARATION DETAILS
;

_publ_section_exptl_refinement   
;
ENTER SPECIAL DETAILS OF THE REFINEMENT
;
#------------------------------------------------------------------------------
_cell_length_a                   11.1771(2)
_cell_length_b                   19.11230(10)
_cell_length_c                   14.0739(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.160(1)
_cell_angle_gamma                90
_cell_volume                     3006.46(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    129.2
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0.0
_cell_measurement_theta_max      0.0
#------------------------------------------------------------------------------
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
' +x, +y, +z'
1/2-x,1/2+y,1/2-z
' -x, -y, -z'
1/2+x,1/2-y,1/2+z
#------------------------------------------------------------------------------
_exptl_crystal_description       block-like
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_chemical_formula_weight         601.78
_chemical_formula_analytical     ?
_chemical_formula_sum            'C30 H52 O Yb '
_chemical_formula_moiety         'C30 H52 O Yb '
_chemical_formula_structural     ?
_chemical_compound_source        ?
_exptl_crystal_F_000             1240.00
_exptl_absorpt_coefficient_mu    3.128
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.80
#------------------------------------------------------------------------------
_diffrn_special_details          none
_diffrn_ambient_temperature      129.2
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            14404
_reflns_number_total             5451
_reflns_number_gt                3667
_reflns_threshold_expression     I>3.00sigma
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_reduction_process ?

_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
#------------------------------------------------------------------------------
_refine_special_details          ?
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0.00000
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         3667
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_all         0.0000
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0395
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_shift/su_max          0.0050
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_min         -0.71
_refine_diff_density_max         1.52
#------------------------------------------------------------------------------
# COMPUTATION AND REFINEMENT PROGRAMS
_computing_data_collection       'Bruker SMART v5.052d'
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_structure_solution    SIR92
_computing_structure_refinement  teXsan
_computing_publication_material  teXsan
_computing_molecular_graphics    ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O 0 4 0.011 0.006 'International Tables'
H 0 208 0.000 0.000 'International Tables'
Yb 0 4 -0.385 5.549 'International Tables'
C 0 120 0.003 0.002 'International Tables'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_calc_attached_atom
Yb(1) 0.10726(2) 0.22497(1) 0.30319(2) 0.0255 Uij 1.000 ? ?
O(1) 0.1179(4) 0.1898(3) 0.1366(3) 0.0399 Uij 1.000 ? ?
C(1) 0.2844(5) 0.1633(4) 0.4041(5) 0.0314 Uij 1.000 ? ?
C(2) 0.3440(5) 0.1922(3) 0.3231(4) 0.0311 Uij 1.000 ? ?
C(3) 0.3421(5) 0.2661(4) 0.3302(5) 0.0310 Uij 1.000 ? ?
C(4) 0.2792(6) 0.2834(4) 0.4133(5) 0.0342 Uij 1.000 ? ?
C(5) 0.2437(6) 0.2200(4) 0.4592(4) 0.0372 Uij 1.000 ? ?
C(6) 0.2766(6) 0.0859(4) 0.4282(6) 0.0460 Uij 1.000 ? ?
C(7) 0.1785(9) 0.0704(5) 0.4984(8) 0.0785 Uij 1.000 ? ?
C(8) 0.246(1) 0.0424(5) 0.3372(9) 0.0801 Uij 1.000 ? ?
C(9) 0.3958(8) 0.0611(5) 0.4655(9) 0.0748 Uij 1.000 ? ?
C(10) 0.4032(6) 0.3178(4) 0.2627(5) 0.0369 Uij 1.000 ? ?
C(11) 0.413(1) 0.3899(5) 0.3076(7) 0.0692 Uij 1.000 ? ?
C(12) 0.5272(9) 0.2917(6) 0.239(1) 0.0930 Uij 1.000 ? ?
C(13) 0.3317(7) 0.3264(5) 0.1718(6) 0.0508 Uij 1.000 ? ?
C(14) -0.1315(6) 0.1907(4) 0.3198(5) 0.0345 Uij 1.000 ? ?
C(15) -0.1289(5) 0.2591(3) 0.2812(5) 0.0322 Uij 1.000 ? ?
C(16) -0.0805(5) 0.3056(4) 0.3479(5) 0.0357 Uij 1.000 ? ?
C(17) -0.0546(6) 0.2655(4) 0.4291(5) 0.0399 Uij 1.000 ? ?
C(18) -0.0841(6) 0.1956(4) 0.4109(5) 0.0332 Uij 1.000 ? ?
C(19) -0.1877(5) 0.1256(4) 0.2755(5) 0.0354 Uij 1.000 ? ?
C(20) -0.2262(8) 0.1363(4) 0.1743(6) 0.0558 Uij 1.000 ? ?
C(21) -0.2990(7) 0.1056(4) 0.3336(6) 0.0517 Uij 1.000 ? ?
C(22) -0.0999(7) 0.0648(4) 0.2796(6) 0.0546 Uij 1.000 ? ?
C(23) -0.0673(6) 0.3849(4) 0.3361(6) 0.0438 Uij 1.000 ? ?
C(24) 0.010(1) 0.4001(5) 0.252(1) 0.0859 Uij 1.000 ? ?
C(25) -0.0150(10) 0.4163(5) 0.4275(9) 0.0803 Uij 1.000 ? ?
C(26) -0.1903(9) 0.4167(4) 0.3232(7) 0.0669 Uij 1.000 ? ?
C(27) 0.0399(7) 0.2199(5) 0.0638(5) 0.0547 Uij 1.000 ? ?
C(28) 0.0963(8) 0.2724(5) 0.0017(6) 0.0674 Uij 1.000 ? ?
C(29) 0.2052(7) 0.1414(4) 0.0973(6) 0.0467 Uij 1.000 ? ?
C(30) 0.1534(9) 0.0702(5) 0.0710(7) 0.0712 Uij 1.000 ? ?
C(100) -0.0959 0.2483 0.3578 0.0025 Uij 0.000 ? ?
C(101) 0.2986 0.2251 0.3860 0.0025 Uij 0.000 ? ?
H(1) 0.1041 0.0858 0.4735 0.0942 Uij 1.000 ? ?
H(2) 0.1946 0.0943 0.5565 0.0942 Uij 1.000 ? ?
H(3) 0.1753 0.0215 0.5100 0.0942 Uij 1.000 ? ?
H(4) 0.1845 0.0097 0.3514 0.0961 Uij 1.000 ? ?
H(5) 0.3151 0.0182 0.3163 0.0961 Uij 1.000 ? ?
H(6) 0.2189 0.0731 0.2883 0.0961 Uij 1.000 ? ?
H(7) 0.4096 0.0808 0.5267 0.0897 Uij 1.000 ? ?
H(8) 0.4574 0.0754 0.4236 0.0897 Uij 1.000 ? ?
H(9) 0.3953 0.0116 0.4704 0.0897 Uij 1.000 ? ?
H(10) 0.3790 0.1662 0.2729 0.0374 Uij 1.000 ? ?
H(11) 0.4472 0.3860 0.3691 0.0831 Uij 1.000 ? ?
H(12) 0.3349 0.4099 0.3128 0.0831 Uij 1.000 ? ?
H(13) 0.4612 0.4191 0.2691 0.0831 Uij 1.000 ? ?
H(14) 0.5714 0.2849 0.2960 0.1117 Uij 1.000 ? ?
H(15) 0.5668 0.3251 0.2003 0.1117 Uij 1.000 ? ?
H(16) 0.5213 0.2485 0.2058 0.1117 Uij 1.000 ? ?
H(17) 0.3629 0.3645 0.1364 0.0610 Uij 1.000 ? ?
H(18) 0.3371 0.2847 0.1353 0.0610 Uij 1.000 ? ?
H(19) 0.2503 0.3353 0.1869 0.0610 Uij 1.000 ? ?
H(20) 0.2629 0.3294 0.4352 0.0411 Uij 1.000 ? ?
H(21) 0.2002 0.2167 0.5169 0.0446 Uij 1.000 ? ?
H(22) -0.2676 0.0959 0.1526 0.0670 Uij 1.000 ? ?
H(23) -0.1578 0.1439 0.1359 0.0670 Uij 1.000 ? ?
H(24) -0.2776 0.1758 0.1706 0.0670 Uij 1.000 ? ?
H(25) -0.3334 0.0642 0.3082 0.0621 Uij 1.000 ? ?
H(26) -0.2764 0.0978 0.3979 0.0621 Uij 1.000 ? ?
H(27) -0.3557 0.1425 0.3307 0.0621 Uij 1.000 ? ?
H(28) -0.1399 0.0227 0.2628 0.0656 Uij 1.000 ? ?
H(29) -0.0686 0.0607 0.3422 0.0656 Uij 1.000 ? ?
H(30) -0.0362 0.0730 0.2364 0.0656 Uij 1.000 ? ?
H(31) -0.1559 0.2715 0.2194 0.0386 Uij 1.000 ? ?
H(32) -0.0297 0.3863 0.1959 0.1031 Uij 1.000 ? ?
H(33) 0.0268 0.4489 0.2499 0.1031 Uij 1.000 ? ?
H(34) 0.0832 0.3749 0.2583 0.1031 Uij 1.000 ? ?
H(35) -0.0595 0.4001 0.4807 0.0964 Uij 1.000 ? ?
H(36) 0.0661 0.4022 0.4343 0.0964 Uij 1.000 ? ?
H(37) -0.0191 0.4658 0.4247 0.0964 Uij 1.000 ? ?
H(38) -0.2448 0.3951 0.3658 0.0803 Uij 1.000 ? ?
H(39) -0.2167 0.4093 0.2597 0.0803 Uij 1.000 ? ?
H(40) -0.1868 0.4655 0.3358 0.0803 Uij 1.000 ? ?
H(41) -0.0223 0.2830 0.4869 0.0479 Uij 1.000 ? ?
H(42) -0.0734 0.1577 0.4538 0.0398 Uij 1.000 ? ?
H(43) 0.0115 0.1829 0.0248 0.0656 Uij 1.000 ? ?
H(44) -0.0257 0.2416 0.0948 0.0656 Uij 1.000 ? ?
H(45) 0.1315 0.3081 0.0396 0.0809 Uij 1.000 ? ?
H(46) 0.0375 0.2923 -0.0389 0.0809 Uij 1.000 ? ?
H(47) 0.1565 0.2506 -0.0356 0.0809 Uij 1.000 ? ?
H(48) 0.2668 0.1346 0.1431 0.0560 Uij 1.000 ? ?
H(49) 0.2382 0.1618 0.0417 0.0560 Uij 1.000 ? ?
H(50) 0.0772 0.0763 0.0424 0.0854 Uij 1.000 ? ?
H(51) 0.1455 0.0426 0.1268 0.0854 Uij 1.000 ? ?
H(52) 0.2055 0.0474 0.0278 0.0854 Uij 1.000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Yb(1) 0.0220(1) 0.0287(1) 0.0265(1) 0.0014(1) -0.00058(9) 0.0018(1)
O(1) 0.036(3) 0.055(3) 0.031(3) -0.001(2) -0.004(2) 0.005(2)
C(1) 0.021(3) 0.043(4) 0.034(4) 0.005(3) -0.001(3) 0.007(3)
C(2) 0.026(3) 0.034(4) 0.029(4) 0.002(3) 0.000(3) -0.003(3)
C(3) 0.024(3) 0.033(4) 0.037(4) -0.002(3) -0.007(3) 0.003(3)
C(4) 0.029(3) 0.042(4) 0.034(4) 0.005(3) -0.006(3) -0.010(3)
C(5) 0.033(3) 0.055(4) 0.017(3) 0.008(3) -0.001(2) 0.006(3)
C(6) 0.033(4) 0.039(4) 0.056(5) 0.008(3) 0.005(3) 0.023(4)
C(7) 0.065(6) 0.073(7) 0.13(1) 0.018(5) 0.032(7) 0.057(7)
C(8) 0.12(1) 0.033(5) 0.122(10) -0.014(6) -0.002(8) 0.004(6)
C(9) 0.051(6) 0.070(7) 0.18(1) 0.000(5) -0.034(7) 0.064(8)
C(10) 0.027(3) 0.036(4) 0.050(4) -0.004(3) -0.005(3) 0.003(3)
C(11) 0.125(9) 0.054(6) 0.062(6) -0.040(6) -0.030(6) 0.011(5)
C(12) 0.043(5) 0.100(9) 0.21(1) 0.013(5) 0.042(7) 0.102(9)
C(13) 0.059(5) 0.061(5) 0.048(4) -0.025(5) 0.009(4) 0.010(4)
C(14) 0.024(3) 0.037(4) 0.045(4) 0.000(3) 0.006(3) 0.007(3)
C(15) 0.023(3) 0.034(4) 0.036(4) 0.003(3) 0.004(3) 0.005(3)
C(16) 0.023(3) 0.040(4) 0.045(4) 0.004(3) 0.005(3) -0.008(3)
C(17) 0.030(3) 0.062(5) 0.027(3) 0.001(4) 0.001(3) -0.014(4)
C(18) 0.032(4) 0.043(4) 0.032(4) 0.007(3) 0.002(3) 0.011(3)
C(19) 0.025(3) 0.034(4) 0.045(4) -0.006(3) -0.003(3) 0.004(3)
C(20) 0.067(6) 0.050(5) 0.061(5) -0.022(4) -0.006(4) -0.007(4)
C(21) 0.040(4) 0.037(4) 0.075(6) -0.007(3) 0.017(4) -0.002(4)
C(22) 0.033(4) 0.050(5) 0.079(6) 0.005(4) 0.003(4) -0.013(4)
C(23) 0.035(4) 0.036(4) 0.065(5) 0.007(3) 0.007(4) -0.006(4)
C(24) 0.17(1) 0.038(5) 0.19(1) -0.029(7) 0.13(1) -0.004(7)
C(25) 0.079(7) 0.048(6) 0.14(1) -0.005(5) -0.013(7) -0.034(6)
C(26) 0.076(6) 0.038(5) 0.099(8) 0.016(5) 0.007(6) 0.015(5)
C(27) 0.040(4) 0.090(6) 0.038(4) -0.009(4) -0.006(3) 0.002(4)
C(28) 0.052(5) 0.087(7) 0.059(6) -0.004(5) -0.015(4) 0.020(5)
C(29) 0.052(5) 0.053(5) 0.047(5) -0.004(4) 0.003(4) -0.020(4)
C(30) 0.092(8) 0.056(6) 0.078(7) -0.010(5) 0.042(6) -0.012(5)
_geom_special_details            ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb(1) O(1) 2.442(4) ? ? yes
Yb(1) C(1) 2.704(6) ? ? yes
Yb(1) C(2) 2.733(6) ? ? yes
Yb(1) C(3) 2.765(6) ? ? yes
Yb(1) C(4) 2.706(6) ? ? yes
Yb(1) C(5) 2.672(6) ? ? yes
Yb(1) C(14) 2.758(6) ? ? yes
Yb(1) C(15) 2.735(6) ? ? yes
Yb(1) C(16) 2.680(6) ? ? yes
Yb(1) C(17) 2.651(6) ? ? yes
Yb(1) C(18) 2.684(7) ? ? yes
Yb(1) C(100) 2.4404(3) ? ? yes
Yb(1) C(101) 2.4328(3) ? ? yes
O(1) C(27) 1.461(9) ? ? yes
O(1) C(29) 1.455(9) ? ? yes
C(1) C(2) 1.433(9) ? ? yes
C(1) C(5) 1.409(9) ? ? yes
C(1) C(6) 1.519(9) ? ? yes
C(2) C(3) 1.414(9) ? ? yes
C(3) C(4) 1.406(9) ? ? yes
C(3) C(10) 1.533(9) ? ? yes
C(4) C(5) 1.429(9) ? ? yes
C(6) C(7) 1.51(1) ? ? yes
C(6) C(8) 1.56(1) ? ? yes
C(6) C(9) 1.51(1) ? ? yes
C(10) C(11) 1.52(1) ? ? yes
C(10) C(12) 1.51(1) ? ? yes
C(10) C(13) 1.51(1) ? ? yes
C(14) C(15) 1.414(9) ? ? yes
C(14) C(18) 1.390(9) ? ? yes
C(14) C(19) 1.528(9) ? ? yes
C(15) C(16) 1.400(9) ? ? yes
C(16) C(17) 1.406(10) ? ? yes
C(16) C(23) 1.533(10) ? ? yes
C(17) C(18) 1.399(10) ? ? yes
C(19) C(20) 1.50(1) ? ? yes
C(19) C(21) 1.538(9) ? ? yes
C(19) C(22) 1.522(10) ? ? yes
C(23) C(24) 1.49(1) ? ? yes
C(23) C(25) 1.53(1) ? ? yes
C(23) C(26) 1.51(1) ? ? yes
C(27) C(28) 1.47(1) ? ? yes
C(29) C(30) 1.52(1) ? ? yes
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Yb(1) C(100) 113.6(1) ? ? ? yes
O(1) Yb(1) C(101) 114.5(1) ? ? ? yes
C(100) Yb(1) C(101) 131.80(1) ? ? ? yes
Yb(1) O(1) C(27) 122.3(4) ? ? ? yes
Yb(1) O(1) C(29) 125.1(4) ? ? ? yes
C(27) O(1) C(29) 112.5(6) ? ? ? yes
C(2) C(1) C(5) 107.0(6) ? ? ? yes
C(2) C(1) C(6) 125.5(6) ? ? ? yes
C(5) C(1) C(6) 127.3(6) ? ? ? yes
C(1) C(2) C(3) 108.8(6) ? ? ? yes
C(2) C(3) C(4) 107.5(6) ? ? ? yes
C(2) C(3) C(10) 126.3(6) ? ? ? yes
C(4) C(3) C(10) 126.0(6) ? ? ? yes
C(3) C(4) C(5) 108.5(6) ? ? ? yes
C(1) C(5) C(4) 108.2(5) ? ? ? yes
C(1) C(6) C(7) 112.4(6) ? ? ? yes
C(1) C(6) C(8) 110.3(6) ? ? ? yes
C(1) C(6) C(9) 109.4(6) ? ? ? yes
C(7) C(6) C(8) 105.9(8) ? ? ? yes
C(7) C(6) C(9) 110.7(7) ? ? ? yes
C(8) C(6) C(9) 108.1(8) ? ? ? yes
C(3) C(10) C(11) 111.0(6) ? ? ? yes
C(3) C(10) C(12) 109.5(6) ? ? ? yes
C(3) C(10) C(13) 111.0(5) ? ? ? yes
C(11) C(10) C(12) 109.2(8) ? ? ? yes
C(11) C(10) C(13) 106.8(7) ? ? ? yes
C(12) C(10) C(13) 109.3(8) ? ? ? yes
C(15) C(14) C(18) 106.5(6) ? ? ? yes
C(15) C(14) C(19) 127.2(6) ? ? ? yes
C(18) C(14) C(19) 125.9(6) ? ? ? yes
C(14) C(15) C(16) 109.7(6) ? ? ? yes
C(15) C(16) C(17) 106.1(6) ? ? ? yes
C(15) C(16) C(23) 126.4(7) ? ? ? yes
C(17) C(16) C(23) 127.4(7) ? ? ? yes
C(16) C(17) C(18) 108.9(6) ? ? ? yes
C(14) C(18) C(17) 108.7(6) ? ? ? yes
C(14) C(19) C(20) 113.1(6) ? ? ? yes
C(14) C(19) C(21) 108.5(6) ? ? ? yes
C(14) C(19) C(22) 110.0(5) ? ? ? yes
C(20) C(19) C(21) 108.0(6) ? ? ? yes
C(20) C(19) C(22) 108.9(7) ? ? ? yes
C(21) C(19) C(22) 108.2(6) ? ? ? yes
C(16) C(23) C(24) 109.5(6) ? ? ? yes
C(16) C(23) C(25) 109.4(7) ? ? ? yes
C(16) C(23) C(26) 108.8(6) ? ? ? yes
C(24) C(23) C(25) 111.4(9) ? ? ? yes
C(24) C(23) C(26) 110.9(9) ? ? ? yes
C(25) C(23) C(26) 106.8(7) ? ? ? yes
O(1) C(27) C(28) 115.4(6) ? ? ? yes
O(1) C(29) C(30) 113.9(7) ? ? ? yes

#===end

data_ansa-Cp#Yb(OEt2)
_database_code_depnum_ccdc_archive 'CCDC 245774'
#------------------------------------------------------------------------------
_audit_creation_date             'Fri Jul 9 16:35:12 2004'
_audit_creation_method           'by teXsan'
_audit_update_record             ?

_publ_section_title_footnote     
;
ENTER FOOTNOTE TO TITLE OF PAPER
;
_publ_section_synopsis           
;
ENTER SYNOPSIS
;
#------------------------------------------------------------------------------
# TEXT

_publ_section_abstract           
;
ENTER ABSTRACT
;

_publ_section_comment            
;
The molecule ansa-Cp++Yb(OEt2) was synthesized for comparison with ytterbocenes
with unlinked rings, Cp*2Yb(OEt2) and Cp++2Yb(OEt2). Structural features of
interest are the centroid-metal-centroid angle, and the disposition of the
ether ligand.

;

_publ_section_acknowledgements   
;
ENTER ACKNOWLEDGEMENTS
;

_publ_section_references         
;
ENTER OTHER REFERENCES

SIR92: Altomare, A., Cascarano, M., Giacovazzo, C., Guagliardi, A.
(1993). J. Appl. Cryst., 26, 343.

SMART v5.052d: Area-Detector Software Package,
Bruker Analytical X-ray Systems, Inc.: Madison, WI, (1995-99)

SAINT: SAX Area-Dectector Integration Program, V5.04;
Siemens Industrial Automation, Inc.: Madison, WI, (1995)

teXsan: Crystal Structure Analysis Package,
Molecular Structure Corporation, (1985 & 1992).

;

_publ_section_figure_captions    
;
ENTER FIGURE CAPTIONS
;

_publ_section_exptl_prep         
;
ENTER COMPOUND PREPARATION DETAILS
;

_publ_section_exptl_refinement   
;
ENTER SPECIAL DETAILS OF THE REFINEMENT
;
#------------------------------------------------------------------------------
_cell_length_a                   29.0586(5)
_cell_length_b                   15.9398(2)
_cell_length_c                   24.5206(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11357.7(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    156.2
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0.0
_cell_measurement_theta_max      0.0
#------------------------------------------------------------------------------
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
' +x, +y, +z'
'1/2-x, -y,1/2+z'
'1/2+x,1/2-y, -z'
' -x,1/2+y,1/2-z'
#------------------------------------------------------------------------------
_exptl_crystal_description       needlelike
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_chemical_formula_weight         657.92
_chemical_formula_analytical     ?
_chemical_formula_sum            'C32 H56 O Si Yb '
_chemical_formula_moiety         'C32 H56 O Si Yb '
_chemical_formula_structural     ?
_chemical_compound_source        ?
_exptl_crystal_F_000             4080.00
_exptl_absorpt_coefficient_mu    2.519
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.79
#------------------------------------------------------------------------------
_diffrn_special_details          none
_diffrn_ambient_temperature      156.2
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            47621
_reflns_number_total             16331
_reflns_number_gt                9671
_reflns_threshold_expression     I>3.00sigma
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_reduction_process ?

_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
#------------------------------------------------------------------------------
_refine_special_details          ?
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0.00000
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         9671
_refine_ls_number_parameters     1017
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_all         0.0000
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0465
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_shift/su_max          0.0350
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_min         -1.23
_refine_diff_density_max         2.12
#------------------------------------------------------------------------------
# COMPUTATION AND REFINEMENT PROGRAMS
_computing_data_collection       'Bruker SMART v5.052d'
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_structure_solution    SIR92
_computing_structure_refinement  teXsan
_computing_publication_material  teXsan
_computing_molecular_graphics    ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si 0 12 0.082 0.070 'International Tables'
Yb 0 12 -0.385 5.549 'International Tables'
O 0 12 0.011 0.006 'International Tables'
C 0 384 0.003 0.002 'International Tables'
H 0 672 0.000 0.000 'International Tables'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_calc_attached_atom
Yb(1) 0.03503(2) 0.23126(4) 0.16465(3) 0.0381 Uij 1.000 ? ?
Yb(2) -0.47438(2) -0.12787(4) 0.16998(2) 0.0260 Uij 1.000 ? ?
Yb(3) -0.20751(2) -0.03510(4) 0.00792(2) 0.0305 Uij 1.000 ? ?
Si(1) 0.0812(2) 0.4205(3) 0.1503(2) 0.0385 Uij 1.000 ? ?
Si(2) -0.4088(1) 0.0456(3) 0.1709(2) 0.0308 Uij 1.000 ? ?
Si(3) -0.0949(1) -0.0634(3) -0.0035(2) 0.0306 Uij 1.000 ? ?
O(1) 0.0072(4) 0.0904(8) 0.1855(5) 0.0600 Uij 1.000 ? ?
O(2) -0.5321(3) -0.2333(6) 0.1527(3) 0.0356 Uij 1.000 ? ?
O(3) -0.2814(3) 0.0224(7) -0.0061(4) 0.0527 Uij 1.000 ? ?
C(1) 0.1041(5) 0.3174(9) 0.1260(6) 0.0403 Uij 1.000 ? ?
C(2) 0.1286(6) 0.2491(9) 0.1513(5) 0.0418 Uij 1.000 ? ?
C(3) 0.1189(6) 0.174(1) 0.1185(6) 0.0367 Uij 1.000 ? ?
C(4) 0.0905(5) 0.197(1) 0.0760(5) 0.0367 Uij 1.000 ? ?
C(5) 0.0817(5) 0.2827(10) 0.0797(5) 0.0396 Uij 1.000 ? ?
C(6) 0.1678(6) 0.251(1) 0.1950(6) 0.042(4) Uij 1.000 ? ?
C(7) 0.1916(8) 0.167(1) 0.1999(8) 0.0758 Uij 1.000 ? ?
C(8) 0.2015(6) 0.314(1) 0.1780(7) 0.0607 Uij 1.000 ? ?
C(9) 0.1470(7) 0.274(1) 0.2515(7) 0.0761 Uij 1.000 ? ?
C(10) 0.0785(5) 0.137(1) 0.0287(6) 0.0351 Uij 1.000 ? ?
C(11) 0.1197(6) 0.130(1) -0.0087(7) 0.0632 Uij 1.000 ? ?
C(12) 0.0650(7) 0.051(1) 0.0482(6) 0.0613 Uij 1.000 ? ?
C(13) 0.0391(6) 0.171(1) -0.0062(6) 0.0717 Uij 1.000 ? ?
C(14) 0.0253(5) 0.3912(9) 0.1833(5) 0.0302 Uij 1.000 ? ?
C(15) -0.0205(5) 0.3723(9) 0.1686(5) 0.0421 Uij 1.000 ? ?
C(16) -0.0409(5) 0.321(1) 0.2103(6) 0.0290 Uij 1.000 ? ?
C(17) -0.0092(6) 0.3101(9) 0.2520(6) 0.0406 Uij 1.000 ? ?
C(18) 0.0303(6) 0.3528(8) 0.2372(5) 0.0393 Uij 1.000 ? ?
C(19) -0.0498(6) 0.404(1) 0.1188(6) 0.0407 Uij 1.000 ? ?
C(20) -0.0300(6) 0.376(1) 0.0649(6) 0.0455 Uij 1.000 ? ?
C(21) -0.0473(6) 0.499(1) 0.1192(6) 0.0543 Uij 1.000 ? ?
C(22) -0.0982(5) 0.380(1) 0.1224(7) 0.0719 Uij 1.000 ? ?
C(23) -0.0193(7) 0.268(1) 0.3086(5) 0.0499 Uij 1.000 ? ?
C(24) -0.0382(6) 0.332(1) 0.3471(6) 0.0537 Uij 1.000 ? ?
C(25) -0.0542(8) 0.197(1) 0.3022(6) 0.0917 Uij 1.000 ? ?
C(26) 0.0245(8) 0.230(1) 0.3319(7) 0.0558 Uij 1.000 ? ?
C(27) 0.1163(6) 0.483(1) 0.1995(6) 0.0398 Uij 1.000 ? ?
C(28) 0.0777(6) 0.4914(9) 0.0897(6) 0.0400 Uij 1.000 ? ?
C(29) -0.0529(6) 0.134(1) 0.1256(7) 0.0600 Uij 1.000 ? ?
C(30) -0.0367(8) 0.069(1) 0.1654(9) 0.1016 Uij 1.000 ? ?
C(31) 0.0207(9) 0.034(2) 0.2235(9) 0.0790 Uij 1.000 ? ?
C(32) 0.0714(10) 0.043(1) 0.2266(7) 0.0838 Uij 1.000 ? ?
C(33) -0.3949(5) -0.0601(9) 0.1446(5) 0.0375 Uij 1.000 ? ?
C(34) -0.3812(5) -0.1414(9) 0.1636(5) 0.0254 Uij 1.000 ? ?
C(35) -0.3958(6) -0.2055(9) 0.1283(6) 0.0300 Uij 1.000 ? ?
C(36) -0.4179(5) -0.166(1) 0.0841(5) 0.0306 Uij 1.000 ? ?
C(37) -0.4175(5) -0.0803(9) 0.0930(5) 0.0265 Uij 1.000 ? ?
C(38) -0.3498(5) -0.1641(10) 0.2151(5) 0.0414 Uij 1.000 ? ?
C(39) -0.3743(8) -0.211(3) 0.2553(10) 0.1157 Uij 1.000 ? ?
C(40) -0.328(1) -0.091(2) 0.242(1) 0.1500 Uij 1.000 ? ?
C(41) -0.3080(9) -0.207(2) 0.1955(9) 0.118(9) Uij 1.000 ? ?
C(42) -0.4326(5) -0.2128(10) 0.0319(5) 0.0320 Uij 1.000 ? ?
C(43) -0.3934(6) -0.214(1) -0.0098(6) 0.0536 Uij 1.000 ? ?
C(44) -0.4467(6) -0.3048(9) 0.0432(6) 0.0420 Uij 1.000 ? ?
C(45) -0.4752(6) -0.1701(10) 0.0051(6) 0.0544 Uij 1.000 ? ?
C(46) -0.4698(5) 0.0316(9) 0.1975(5) 0.0264 Uij 1.000 ? ?
C(47) -0.5142(5) 0.0230(8) 0.1758(5) 0.0316 Uij 1.000 ? ?
C(48) -0.5418(5) -0.0244(9) 0.2119(5) 0.0245 Uij 1.000 ? ?
C(49) -0.5153(5) -0.0442(9) 0.2577(5) 0.0300 Uij 1.000 ? ?
C(50) -0.4715(5) -0.0144(8) 0.2485(4) 0.0303 Uij 1.000 ? ?
C(51) -0.5370(5) 0.0670(8) 0.1253(5) 0.0299 Uij 1.000 ? ?
C(52) -0.5550(9) 0.001(1) 0.0858(8) 0.1045 Uij 1.000 ? ?
C(53) -0.5047(6) 0.123(1) 0.0925(8) 0.0693 Uij 1.000 ? ?
C(54) -0.5752(8) 0.125(2) 0.1451(7) 0.0964 Uij 1.000 ? ?
C(55) -0.5343(6) -0.0881(9) 0.3101(5) 0.0386 Uij 1.000 ? ?
C(56) -0.4951(7) -0.132(1) 0.3392(6) 0.0486 Uij 1.000 ? ?
C(57) -0.5520(5) -0.0178(10) 0.3460(5) 0.0565 Uij 1.000 ? ?
C(58) -0.5710(7) -0.149(1) 0.2969(6) 0.0647 Uij 1.000 ? ?
C(59) -0.3957(5) 0.124(1) 0.1160(6) 0.0468 Uij 1.000 ? ?
C(60) -0.3746(5) 0.092(1) 0.2280(6) 0.0440 Uij 1.000 ? ?
C(61) -0.4840(5) -0.3118(9) 0.2152(6) 0.0373 Uij 1.000 ? ?
C(62) -0.5294(6) -0.3077(9) 0.1827(6) 0.0434 Uij 1.000 ? ?
C(63) -0.5722(6) -0.2289(10) 0.1166(6) 0.0540 Uij 1.000 ? ?
C(64) -0.6166(5) -0.219(1) 0.1448(6) 0.0434 Uij 1.000 ? ?
C(65) -0.1259(5) 0.024(1) 0.0302(5) 0.0329 Uij 1.000 ? ?
C(66) -0.1504(5) 0.1003(9) 0.0150(6) 0.0345 Uij 1.000 ? ?
C(67) -0.1828(4) 0.1210(10) 0.0548(6) 0.0282 Uij 1.000 ? ?
C(68) -0.1800(5) 0.0611(9) 0.0978(5) 0.0249 Uij 1.000 ? ?
C(69) -0.1447(5) 0.003(1) 0.0832(5) 0.0379 Uij 1.000 ? ?
C(70) -0.1397(6) 0.1636(10) -0.0332(6) 0.0367 Uij 1.000 ? ?
C(71) -0.1658(8) 0.241(1) -0.0320(8) 0.0783 Uij 1.000 ? ?
C(72) -0.0917(9) 0.187(1) -0.0299(9) 0.0920 Uij 1.000 ? ?
C(73) -0.147(1) 0.122(2) -0.0875(8) 0.0963 Uij 1.000 ? ?
C(74) -0.2037(5) 0.0670(9) 0.1519(5) 0.0454 Uij 1.000 ? ?
C(75) -0.1760(6) 0.127(1) 0.1878(6) 0.057(5) Uij 1.000 ? ?
C(76) -0.2509(6) 0.099(1) 0.1479(6) 0.0677 Uij 1.000 ? ?
C(77) -0.2038(6) -0.018(1) 0.1806(5) 0.0503 Uij 1.000 ? ?
C(78) -0.1416(5) -0.1329(10) -0.0297(5) 0.0294 Uij 1.000 ? ?
C(79) -0.1739(5) -0.1948(9) -0.0084(6) 0.0374 Uij 1.000 ? ?
C(80) -0.2137(5) -0.1943(9) -0.0400(5) 0.0318 Uij 1.000 ? ?
C(81) -0.2091(6) -0.1362(10) -0.0837(5) 0.0365 Uij 1.000 ? ?
C(82) -0.1664(6) -0.101(1) -0.0763(6) 0.0464 Uij 1.000 ? ?
C(83) -0.1653(6) -0.259(1) 0.0375(6) 0.043(4) Uij 1.000 ? ?
C(84) -0.165(2) -0.221(2) 0.0925(9) 0.1092 Uij 1.000 ? ?
C(85) -0.123(1) -0.300(2) 0.031(2) 0.1143 Uij 1.000 ? ?
C(86) -0.196(2) -0.322(2) 0.036(1) 0.1556 Uij 1.000 ? ?
C(87) -0.2419(5) -0.126(1) -0.1312(5) 0.0309 Uij 1.000 ? ?
C(88) -0.2323(6) -0.196(1) -0.1725(7) 0.061(5) Uij 1.000 ? ?
C(89) -0.2920(6) -0.134(1) -0.1119(6) 0.0552 Uij 1.000 ? ?
C(90) -0.2358(5) -0.042(1) -0.1582(6) 0.0538 Uij 1.000 ? ?
C(91) -0.0541(6) -0.1051(10) 0.0475(5) 0.0487 Uij 1.000 ? ?
C(92) -0.0560(5) -0.039(1) -0.0618(5) 0.0588 Uij 1.000 ? ?
C(93) -0.2984(6) -0.092(1) 0.0535(6) 0.0460 Uij 1.000 ? ?
C(94) -0.3179(5) -0.015(1) 0.0249(6) 0.0654 Uij 1.000 ? ?
C(95) -0.2940(6) 0.092(1) -0.0405(7) 0.0588 Uij 1.000 ? ?
C(96) -0.3119(6) 0.170(1) -0.0078(8) 0.0565 Uij 1.000 ? ?
C(100) 0.289(2) 0.019(4) 0.498(3) 0.1013 Uij 0.317 ? ?
C(101) 0.282(1) 0.048(3) 0.584(1) 0.1013 Uij 0.610 ? ?
C(102) 0.235(1) -0.013(2) 0.574(1) 0.1013 Uij 0.710 ? ?
C(103) 0.273(2) 0.066(3) 0.647(2) 0.1013 Uij 0.452 ? ?
C(104) 0.323(1) 0.103(3) 0.652(2) 0.1013 Uij 0.550 ? ?
C(105) 0.324(2) 0.108(4) 0.583(2) 0.1013 Uij 0.441 ? ?
C(106) 0.319(1) 0.082(3) 0.423(2) 0.1013 Uij 0.588 ? ?
C(107) 0.317(2) 0.060(4) 0.317(3) 0.1013 Uij 0.299 ? ?
C(108) 0.271(3) 0.032(6) 0.372(3) 0.1013 Uij 0.290 ? ?
C(109) 0.283(3) 0.011(5) 0.429(3) 0.1013 Uij 0.300 ? ?
C(110) 0.282(2) -0.063(4) 0.397(3) 0.1013 Uij 0.351 ? ?
C(111) 0.240(2) -0.112(4) 0.424(2) 0.1013 Uij 0.404 ? ?
C(112) 0.215(2) -0.083(4) 0.306(3) 0.1013 Uij 0.344 ? ?
C(113) 0.310(2) 0.037(4) 0.255(2) 0.1013 Uij 0.456 ? ?
C(114) 0.272(2) -0.063(3) 0.320(2) 0.1013 Uij 0.410 ? ?
C(115) 0.272(2) -0.155(4) 0.373(2) 0.1013 Uij 0.402 ? ?
C(116) 0.305(2) -0.184(4) 0.345(3) 0.1013 Uij 0.355 ? ?
C(117) 0.311(3) -0.170(6) 0.297(4) 0.1013 Uij 0.253 ? ?
C(118) 0.195(2) -0.097(4) 0.237(3) 0.1013 Uij 0.400 ? ?
C(119) 0.265(4) -0.117(8) 0.275(5) 0.1013 Uij 0.195 ? ?
C(120) 0.307(1) 0.009(3) 0.206(2) 0.1013 Uij 0.529 ? ?
C(121) 0.306(3) -0.042(6) 0.262(3) 0.1013 Uij 0.315 ? ?
C(122) 0.251(2) -0.042(4) 0.229(2) 0.1013 Uij 0.347 ? ?
C(123) 0.170(2) -0.130(3) 0.212(2) 0.1013 Uij 0.537 ? ?
C(201) 0.1048 0.2441 0.1103 0.0025 Uij 0.000 ? ?
C(202) -0.0030 0.3494 0.2103 0.0025 Uij 0.000 ? ?
C(203) -0.4015 -0.1306 0.1227 0.0025 Uij 0.000 ? ?
C(204) -0.5025 -0.0057 0.2183 0.0025 Uij 0.000 ? ?
C(205) -0.1567 0.0619 0.0562 0.0025 Uij 0.000 ? ?
C(206) -0.1810 -0.1519 -0.0476 0.0025 Uij 0.000 ? ?
H(1) 0.1685 0.1239 0.2107 0.0909 Uij 1.000 ? ?
H(2) 0.2031 0.1488 0.1653 0.0909 Uij 1.000 ? ?
H(3) 0.2147 0.1667 0.2260 0.0909 Uij 1.000 ? ?
H(4) 0.2258 0.3219 0.2042 0.0728 Uij 1.000 ? ?
H(5) 0.2149 0.3033 0.1435 0.0728 Uij 1.000 ? ?
H(6) 0.1869 0.3708 0.1748 0.0728 Uij 1.000 ? ?
H(7) 0.1723 0.2785 0.2775 0.0913 Uij 1.000 ? ?
H(8) 0.1331 0.3286 0.2496 0.0913 Uij 1.000 ? ?
H(9) 0.1263 0.2343 0.2631 0.0913 Uij 1.000 ? ?
H(10) 0.1303 0.1175 0.1282 0.0440 Uij 1.000 ? ?
H(11) 0.1457 0.1116 0.0103 0.0758 Uij 1.000 ? ?
H(12) 0.1135 0.0948 -0.0390 0.0758 Uij 1.000 ? ?
H(13) 0.1273 0.1860 -0.0242 0.0758 Uij 1.000 ? ?
H(14) 0.0365 0.0559 0.0681 0.0735 Uij 1.000 ? ?
H(15) 0.0576 0.0165 0.0160 0.0735 Uij 1.000 ? ?
H(16) 0.0874 0.0267 0.0681 0.0735 Uij 1.000 ? ?
H(17) 0.0466 0.2262 -0.0199 0.0860 Uij 1.000 ? ?
H(18) 0.0337 0.1352 -0.0363 0.0860 Uij 1.000 ? ?
H(19) 0.0123 0.1753 0.0155 0.0860 Uij 1.000 ? ?
H(20) 0.0649 0.3134 0.0522 0.0476 Uij 1.000 ? ?
H(21) -0.0323 0.3101 0.0647 0.0547 Uij 1.000 ? ?
H(22) -0.0490 0.3907 0.0353 0.0547 Uij 1.000 ? ?
H(23) 0.0003 0.3866 0.0593 0.0547 Uij 1.000 ? ?
H(24) -0.0141 0.5208 0.1181 0.0651 Uij 1.000 ? ?
H(25) -0.0616 0.5266 0.0894 0.0651 Uij 1.000 ? ?
H(26) -0.0588 0.5255 0.1525 0.0651 Uij 1.000 ? ?
H(27) -0.1145 0.3924 0.1560 0.0863 Uij 1.000 ? ?
H(28) -0.1180 0.3939 0.0929 0.0863 Uij 1.000 ? ?
H(29) -0.1017 0.3132 0.1226 0.0863 Uij 1.000 ? ?
H(30) -0.0738 0.2978 0.2084 0.0348 Uij 1.000 ? ?
H(31) -0.0173 0.3754 0.3558 0.0644 Uij 1.000 ? ?
H(32) -0.0657 0.3562 0.3320 0.0644 Uij 1.000 ? ?
H(33) -0.0472 0.3047 0.3810 0.0644 Uij 1.000 ? ?
H(34) -0.0861 0.2322 0.2886 0.1100 Uij 1.000 ? ?
H(35) -0.0513 0.1600 0.2787 0.1100 Uij 1.000 ? ?
H(36) -0.0672 0.1810 0.3375 0.1100 Uij 1.000 ? ?
H(37) 0.0188 0.2036 0.3675 0.0669 Uij 1.000 ? ?
H(38) 0.0392 0.1914 0.3096 0.0669 Uij 1.000 ? ?
H(39) 0.0481 0.2742 0.3412 0.0669 Uij 1.000 ? ?
H(40) 0.0554 0.3592 0.2603 0.0471 Uij 1.000 ? ?
H(41) 0.1230 0.4502 0.2332 0.0478 Uij 1.000 ? ?
H(42) 0.1479 0.4935 0.1848 0.0478 Uij 1.000 ? ?
H(43) 0.1041 0.5338 0.2097 0.0478 Uij 1.000 ? ?
H(44) 0.1069 0.5038 0.0752 0.0480 Uij 1.000 ? ?
H(45) 0.0589 0.4669 0.0613 0.0480 Uij 1.000 ? ?
H(46) 0.0629 0.5441 0.0996 0.0480 Uij 1.000 ? ?
H(47) -0.0562 0.1897 0.1415 0.0720 Uij 1.000 ? ?
H(48) -0.0331 0.1415 0.0938 0.0720 Uij 1.000 ? ?
H(49) -0.0846 0.1262 0.1073 0.0720 Uij 1.000 ? ?
H(50) -0.0403 0.0164 0.1421 0.1219 Uij 1.000 ? ?
H(51) -0.0635 0.0644 0.1898 0.1219 Uij 1.000 ? ?
H(52) 0.0116 0.0415 0.2598 0.0948 Uij 1.000 ? ?
H(53) 0.0194 -0.0249 0.2145 0.0948 Uij 1.000 ? ?
H(54) 0.0872 0.0091 0.2537 0.1006 Uij 1.000 ? ?
H(55) 0.0870 0.0363 0.1930 0.1006 Uij 1.000 ? ?
H(56) 0.0793 0.1025 0.2384 0.1006 Uij 1.000 ? ?
H(57) -0.3988 -0.1885 0.2689 0.1388 Uij 1.000 ? ?
H(58) -0.3871 -0.2664 0.2336 0.1388 Uij 1.000 ? ?
H(59) -0.3546 -0.2400 0.2808 0.1388 Uij 1.000 ? ?
H(60) -0.3047 -0.1080 0.2639 0.1800 Uij 1.000 ? ?
H(61) -0.3126 -0.0599 0.2097 0.1800 Uij 1.000 ? ?
H(62) -0.3501 -0.0585 0.2548 0.1800 Uij 1.000 ? ?
H(63) -0.3145 -0.2568 0.1735 0.1469 Uij 1.000 ? ?
H(64) -0.2923 -0.1692 0.1654 0.1469 Uij 1.000 ? ?
H(65) -0.2849 -0.2175 0.2196 0.1469 Uij 1.000 ? ?
H(66) -0.3930 -0.2671 0.1351 0.0360 Uij 1.000 ? ?
H(67) -0.3651 -0.2410 0.0055 0.0644 Uij 1.000 ? ?
H(68) -0.3995 -0.2420 -0.0429 0.0644 Uij 1.000 ? ?
H(69) -0.3830 -0.1573 -0.0187 0.0644 Uij 1.000 ? ?
H(70) -0.4689 -0.3104 0.0686 0.0504 Uij 1.000 ? ?
H(71) -0.4526 -0.3361 0.0108 0.0504 Uij 1.000 ? ?
H(72) -0.4180 -0.3352 0.0589 0.0504 Uij 1.000 ? ?
H(73) -0.4673 -0.1147 -0.0039 0.0653 Uij 1.000 ? ?
H(74) -0.4821 -0.1998 -0.0291 0.0653 Uij 1.000 ? ?
H(75) -0.4999 -0.1739 0.0281 0.0653 Uij 1.000 ? ?
H(76) -0.4280 -0.0366 0.0670 0.0318 Uij 1.000 ? ?
H(77) -0.5761 -0.0372 0.1051 0.1254 Uij 1.000 ? ?
H(78) -0.5715 0.0241 0.0562 0.1254 Uij 1.000 ? ?
H(79) -0.5304 -0.0327 0.0724 0.1254 Uij 1.000 ? ?
H(80) -0.4829 0.0844 0.0766 0.0831 Uij 1.000 ? ?
H(81) -0.5240 0.1414 0.0606 0.0831 Uij 1.000 ? ?
H(82) -0.4944 0.1630 0.1114 0.0831 Uij 1.000 ? ?
H(83) -0.5663 0.1661 0.1663 0.1157 Uij 1.000 ? ?
H(84) -0.5948 0.1420 0.1152 0.1157 Uij 1.000 ? ?
H(85) -0.5976 0.0872 0.1674 0.1157 Uij 1.000 ? ?
H(86) -0.5724 -0.0445 0.2050 0.0295 Uij 1.000 ? ?
H(87) -0.5052 -0.1528 0.3733 0.0583 Uij 1.000 ? ?
H(88) -0.4827 -0.1760 0.3179 0.0583 Uij 1.000 ? ?
H(89) -0.4711 -0.0911 0.3456 0.0583 Uij 1.000 ? ?
H(90) -0.5291 0.0220 0.3548 0.0678 Uij 1.000 ? ?
H(91) -0.5770 0.0144 0.3273 0.0678 Uij 1.000 ? ?
H(92) -0.5660 -0.0376 0.3792 0.0678 Uij 1.000 ? ?
H(93) -0.5982 -0.1211 0.2786 0.0776 Uij 1.000 ? ?
H(94) -0.5637 -0.1951 0.2754 0.0776 Uij 1.000 ? ?
H(95) -0.5861 -0.1717 0.3307 0.0776 Uij 1.000 ? ?
H(96) -0.4448 -0.0225 0.2730 0.0364 Uij 1.000 ? ?
H(97) -0.3626 0.1280 0.1099 0.0562 Uij 1.000 ? ?
H(98) -0.4098 0.1104 0.0825 0.0562 Uij 1.000 ? ?
H(99) -0.4055 0.1799 0.1266 0.0562 Uij 1.000 ? ?
H(100) -0.3790 0.0596 0.2607 0.0529 Uij 1.000 ? ?
H(101) -0.3439 0.0969 0.2196 0.0529 Uij 1.000 ? ?
H(102) -0.3870 0.1483 0.2364 0.0529 Uij 1.000 ? ?
H(103) -0.4801 -0.3611 0.2352 0.0448 Uij 1.000 ? ?
H(104) -0.4581 -0.3085 0.1888 0.0448 Uij 1.000 ? ?
H(105) -0.4809 -0.2639 0.2381 0.0448 Uij 1.000 ? ?
H(106) -0.5543 -0.3129 0.2089 0.0520 Uij 1.000 ? ?
H(107) -0.5314 -0.3569 0.1594 0.0520 Uij 1.000 ? ?
H(108) -0.5699 -0.1726 0.0959 0.0648 Uij 1.000 ? ?
H(109) -0.5752 -0.2693 0.0935 0.0648 Uij 1.000 ? ?
H(110) -0.6152 -0.1684 0.1690 0.0521 Uij 1.000 ? ?
H(111) -0.6405 -0.2107 0.1205 0.0521 Uij 1.000 ? ?
H(112) -0.6202 -0.2653 0.1670 0.0521 Uij 1.000 ? ?
H(113) -0.1635 0.2660 0.0051 0.0940 Uij 1.000 ? ?
H(114) -0.1605 0.2793 -0.0575 0.0940 Uij 1.000 ? ?
H(115) -0.2006 0.2274 -0.0329 0.0940 Uij 1.000 ? ?
H(116) -0.0746 0.1442 -0.0319 0.1104 Uij 1.000 ? ?
H(117) -0.0871 0.2309 -0.0565 0.1104 Uij 1.000 ? ?
H(118) -0.0902 0.2168 0.0060 0.1104 Uij 1.000 ? ?
H(119) -0.1858 0.1011 -0.0867 0.1156 Uij 1.000 ? ?
H(120) -0.1487 0.1510 -0.1185 0.1156 Uij 1.000 ? ?
H(121) -0.1359 0.0670 -0.0904 0.1156 Uij 1.000 ? ?
H(122) -0.2039 0.1716 0.0544 0.0338 Uij 1.000 ? ?
H(123) -0.1451 0.1053 0.1937 0.0529 Uij 1.000 ? ?
H(124) -0.1728 0.1813 0.1718 0.0529 Uij 1.000 ? ?
H(125) -0.1896 0.1338 0.2234 0.0529 Uij 1.000 ? ?
H(126) -0.2550 0.1537 0.1271 0.0812 Uij 1.000 ? ?
H(127) -0.2718 0.0614 0.1238 0.0812 Uij 1.000 ? ?
H(128) -0.2694 0.1066 0.1798 0.0812 Uij 1.000 ? ?
H(129) -0.2173 -0.0143 0.2170 0.0604 Uij 1.000 ? ?
H(130) -0.2212 -0.0578 0.1606 0.0604 Uij 1.000 ? ?
H(131) -0.1731 -0.0393 0.1854 0.0604 Uij 1.000 ? ?
H(132) -0.1337 -0.0455 0.1045 0.0455 Uij 1.000 ? ?
H(133) -0.1477 -0.1783 0.0967 0.1310 Uij 1.000 ? ?
H(134) -0.1994 -0.2025 0.0962 0.1310 Uij 1.000 ? ?
H(135) -0.1632 -0.2649 0.1189 0.1310 Uij 1.000 ? ?
H(136) -0.1224 -0.3500 0.0534 0.1372 Uij 1.000 ? ?
H(137) -0.1287 -0.3358 -0.0087 0.1372 Uij 1.000 ? ?
H(138) -0.0988 -0.2744 0.0252 0.1372 Uij 1.000 ? ?
H(139) -0.2265 -0.3030 0.0413 0.1867 Uij 1.000 ? ?
H(140) -0.1966 -0.3524 -0.0002 0.1867 Uij 1.000 ? ?
H(141) -0.1899 -0.3664 0.0618 0.1867 Uij 1.000 ? ?
H(142) -0.2417 -0.2308 -0.0347 0.0382 Uij 1.000 ? ?
H(143) -0.2368 -0.2511 -0.1558 0.0658 Uij 1.000 ? ?
H(144) -0.2524 -0.1934 -0.2032 0.0658 Uij 1.000 ? ?
H(145) -0.2013 -0.1944 -0.1852 0.0658 Uij 1.000 ? ?
H(146) -0.2988 -0.0880 -0.0886 0.0662 Uij 1.000 ? ?
H(147) -0.3111 -0.1278 -0.1444 0.0662 Uij 1.000 ? ?
H(148) -0.2967 -0.1845 -0.0960 0.0662 Uij 1.000 ? ?
H(149) -0.2040 -0.0394 -0.1686 0.0646 Uij 1.000 ? ?
H(150) -0.2546 -0.0408 -0.1889 0.0646 Uij 1.000 ? ?
H(151) -0.2426 -0.0003 -0.1331 0.0646 Uij 1.000 ? ?
H(152) -0.1528 -0.0536 -0.0995 0.0580 Uij 1.000 ? ?
H(153) -0.0678 -0.1216 0.0815 0.0585 Uij 1.000 ? ?
H(154) -0.0366 -0.1541 0.0347 0.0585 Uij 1.000 ? ?
H(155) -0.0298 -0.0641 0.0574 0.0585 Uij 1.000 ? ?
H(156) -0.0408 -0.0898 -0.0725 0.0706 Uij 1.000 ? ?
H(157) -0.0736 -0.0185 -0.0910 0.0706 Uij 1.000 ? ?
H(158) -0.0342 0.0006 -0.0502 0.0706 Uij 1.000 ? ?
H(159) -0.3200 -0.1201 0.0760 0.0552 Uij 1.000 ? ?
H(160) -0.2865 -0.1303 0.0272 0.0552 Uij 1.000 ? ?
H(161) -0.2723 -0.0764 0.0770 0.0552 Uij 1.000 ? ?
H(162) -0.3285 0.0216 0.0549 0.0785 Uij 1.000 ? ?
H(163) -0.3429 -0.0324 0.0051 0.0785 Uij 1.000 ? ?
H(164) -0.2660 0.1075 -0.0605 0.0706 Uij 1.000 ? ?
H(165) -0.3161 0.0747 -0.0649 0.0706 Uij 1.000 ? ?
H(166) -0.2880 0.1927 0.0213 0.0678 Uij 1.000 ? ?
H(167) -0.3186 0.2206 -0.0272 0.0678 Uij 1.000 ? ?
H(168) -0.3381 0.1601 0.0166 0.0678 Uij 1.000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Yb(1) 0.0619(5) 0.0448(4) 0.0218(3) -0.0047(4) 0.0002(4) -0.0032(3)
Yb(2) 0.0377(4) 0.0300(4) 0.0192(3) -0.0036(3) 0.0022(3) -0.0005(3)
Yb(3) 0.0323(4) 0.0478(4) 0.0208(3) -0.0049(4) -0.0002(3) -0.0028(3)
Si(1) 0.039(3) 0.045(3) 0.024(2) 0.000(2) -0.005(2) -0.003(2)
Si(2) 0.038(2) 0.035(2) 0.025(2) -0.005(2) 0.011(2) -0.001(2)
Si(3) 0.036(2) 0.038(3) 0.019(2) 0.000(2) 0.001(2) 0.000(2)
O(1) 0.08(1) 0.055(8) 0.060(9) -0.034(7) 0.022(7) -0.005(7)
O(2) 0.036(6) 0.029(6) 0.036(6) -0.008(5) -0.008(5) 0.003(5)
O(3) 0.035(7) 0.073(8) 0.054(7) 0.013(6) 0.005(6) -0.005(7)
C(1) 0.06(1) 0.029(10) 0.030(9) 0.009(9) -0.005(8) -0.006(8)
C(2) 0.07(1) 0.04(1) 0.026(9) -0.017(9) -0.005(8) -0.022(7)
C(3) 0.05(1) 0.05(1) 0.033(9) 0.007(9) -0.008(8) 0.001(8)
C(4) 0.021(9) 0.06(1) 0.028(9) -0.014(8) 0.013(7) -0.006(8)
C(5) 0.06(1) 0.03(1) 0.018(8) 0.007(8) 0.004(7) -0.013(7)
C(7) 0.15(2) 0.09(2) 0.07(1) 0.03(2) -0.05(1) -0.01(1)
C(8) 0.06(1) 0.11(2) 0.06(1) 0.00(1) -0.04(1) -0.01(1)
C(9) 0.09(2) 0.09(2) 0.06(1) 0.05(1) -0.04(1) -0.02(1)
C(10) 0.04(1) 0.05(1) 0.05(1) -0.002(10) -0.010(8) -0.028(9)
C(11) 0.07(1) 0.11(2) 0.07(1) 0.00(1) 0.00(1) -0.04(1)
C(12) 0.10(2) 0.09(2) 0.035(10) 0.04(1) -0.011(10) -0.02(1)
C(13) 0.06(1) 0.11(2) 0.033(9) -0.02(1) -0.016(10) -0.03(1)
C(14) 0.05(1) 0.039(10) 0.022(8) 0.009(9) -0.010(8) 0.002(6)
C(15) 0.06(1) 0.054(10) 0.012(7) 0.020(9) 0.002(9) 0.012(9)
C(16) 0.03(1) 0.08(1) 0.030(9) -0.012(9) 0.000(8) -0.011(9)
C(17) 0.07(1) 0.03(1) 0.021(8) -0.007(9) 0.012(8) -0.006(7)
C(18) 0.08(1) 0.024(9) 0.019(7) 0.012(9) -0.009(8) -0.002(6)
C(19) 0.05(1) 0.05(1) 0.037(10) 0.012(9) 0.015(8) -0.005(9)
C(20) 0.04(1) 0.11(1) 0.041(9) 0.01(1) -0.015(9) -0.02(1)
C(21) 0.04(1) 0.10(2) 0.04(1) 0.03(1) -0.017(8) -0.002(10)
C(22) 0.014(10) 0.13(2) 0.07(1) 0.00(1) -0.005(8) 0.03(1)
C(23) 0.09(1) 0.05(1) 0.017(8) 0.00(1) 0.024(9) -0.005(8)
C(24) 0.07(1) 0.09(1) 0.031(10) -0.01(1) 0.001(9) 0.004(9)
C(25) 0.15(2) 0.09(2) 0.028(10) -0.06(2) 0.03(1) -0.002(10)
C(26) 0.14(2) 0.06(1) 0.033(9) 0.02(1) 0.01(1) 0.01(1)
C(27) 0.05(1) 0.07(1) 0.06(1) 0.02(1) -0.005(9) -0.021(10)
C(28) 0.07(1) 0.04(1) 0.037(9) 0.002(9) 0.002(9) 0.010(8)
C(29) 0.05(1) 0.10(2) 0.05(1) -0.04(1) 0.000(9) -0.04(1)
C(30) 0.11(2) 0.08(2) 0.07(1) -0.03(1) 0.01(2) -0.02(1)
C(31) 0.11(2) 0.10(2) 0.08(2) -0.01(2) 0.02(1) 0.05(1)
C(32) 0.19(3) 0.05(1) 0.04(1) 0.04(2) 0.04(1) 0.01(1)
C(33) 0.034(9) 0.04(1) 0.021(8) -0.015(8) 0.003(7) 0.001(7)
C(34) 0.048(10) 0.030(9) 0.015(7) 0.008(7) 0.009(7) 0.008(8)
C(35) 0.05(1) 0.03(1) 0.026(9) 0.004(8) 0.002(8) 0.006(7)
C(36) 0.019(9) 0.06(1) 0.021(8) 0.006(8) 0.009(7) -0.015(8)
C(37) 0.015(8) 0.024(10) 0.037(9) -0.002(7) 0.009(7) 0.001(7)
C(38) 0.032(10) 0.05(1) 0.025(8) -0.003(8) 0.014(7) -0.014(7)
C(39) 0.06(2) 0.51(6) 0.10(2) -0.08(3) -0.06(2) 0.20(3)
C(40) 0.24(4) 0.09(2) 0.25(4) -0.03(2) -0.21(3) 0.04(2)
C(42) 0.029(10) 0.05(1) 0.027(8) 0.003(8) -0.002(7) -0.010(8)
C(43) 0.07(1) 0.09(1) 0.018(8) -0.01(1) 0.017(9) -0.021(9)
C(44) 0.08(1) 0.04(1) 0.037(9) -0.035(9) 0.012(9) -0.010(8)
C(45) 0.07(1) 0.08(1) 0.037(10) -0.01(1) -0.01(1) -0.021(10)
C(46) 0.044(10) 0.036(9) 0.018(7) 0.009(9) 0.001(7) -0.001(7)
C(47) 0.044(10) 0.025(8) 0.019(7) -0.005(7) 0.003(7) -0.013(7)
C(48) 0.032(9) 0.043(10) 0.019(7) -0.024(8) 0.001(7) -0.008(7)
C(49) 0.05(1) 0.013(8) 0.023(8) 0.013(8) 0.015(7) 0.001(6)
C(50) 0.037(9) 0.032(9) 0.013(6) -0.020(8) 0.003(7) 0.003(6)
C(51) 0.05(1) 0.036(10) 0.008(6) 0.002(8) 0.000(7) -0.002(6)
C(52) 0.19(3) 0.06(2) 0.09(2) 0.01(1) -0.08(2) 0.00(1)
C(53) 0.07(1) 0.13(2) 0.07(1) 0.02(1) -0.03(1) 0.07(1)
C(54) 0.12(2) 0.12(2) 0.06(1) 0.08(2) 0.01(1) 0.02(1)
C(55) 0.05(1) 0.038(10) 0.028(8) -0.001(9) 0.000(8) -0.004(7)
C(56) 0.14(2) 0.04(1) 0.022(9) 0.01(1) 0.02(1) 0.005(9)
C(57) 0.07(1) 0.05(1) 0.019(8) 0.013(9) 0.032(7) 0.001(7)
C(58) 0.11(2) 0.06(1) 0.026(9) -0.03(1) 0.018(10) -0.004(8)
C(59) 0.06(1) 0.033(10) 0.05(1) -0.013(9) 0.020(8) -0.004(9)
C(60) 0.04(1) 0.05(1) 0.05(1) -0.023(9) 0.007(8) -0.021(9)
C(61) 0.06(1) 0.022(9) 0.034(9) -0.002(8) 0.016(8) 0.014(7)
C(62) 0.07(1) 0.035(10) 0.04(1) -0.010(10) -0.004(10) 0.000(8)
C(63) 0.07(1) 0.04(1) 0.033(9) 0.005(9) -0.006(9) -0.006(8)
C(64) 0.03(1) 0.08(1) 0.06(1) -0.023(10) 0.000(8) 0.003(10)
C(65) 0.05(1) 0.05(1) 0.014(7) -0.003(9) -0.009(7) 0.016(7)
C(66) 0.033(10) 0.04(1) 0.040(9) -0.002(8) 0.001(8) 0.001(8)
C(67) 0.016(8) 0.05(1) 0.039(9) 0.016(8) -0.017(7) -0.007(9)
C(68) 0.023(9) 0.05(1) 0.025(8) -0.003(8) -0.008(7) -0.001(7)
C(69) 0.030(10) 0.07(1) 0.028(9) 0.002(9) -0.007(7) -0.016(8)
C(70) 0.04(1) 0.05(1) 0.022(8) -0.041(9) 0.000(7) 0.003(7)
C(71) 0.15(2) 0.04(1) 0.11(2) 0.05(1) 0.03(2) 0.03(1)
C(72) 0.16(3) 0.11(2) 0.09(2) -0.09(2) -0.01(2) 0.04(1)
C(73) 0.25(3) 0.09(2) 0.05(1) 0.00(2) -0.01(2) 0.04(1)
C(74) 0.026(9) 0.07(1) 0.034(9) -0.028(9) 0.005(7) -0.017(8)
C(76) 0.03(1) 0.15(2) 0.030(10) 0.00(1) 0.009(8) -0.01(1)
C(77) 0.05(1) 0.12(2) 0.022(9) 0.01(1) 0.023(8) 0.010(10)
C(78) 0.036(10) 0.04(1) 0.024(8) 0.028(9) -0.005(7) 0.008(7)
C(79) 0.05(1) 0.024(9) 0.042(10) -0.005(8) 0.006(9) -0.003(8)
C(80) 0.05(1) 0.034(9) 0.023(8) -0.013(8) 0.000(8) -0.009(7)
C(81) 0.04(1) 0.05(1) 0.031(8) 0.008(10) -0.007(8) -0.005(8)
C(82) 0.06(1) 0.06(1) 0.026(9) -0.003(10) -0.009(8) -0.008(8)
C(84) 0.53(7) 0.09(2) 0.03(1) 0.07(3) -0.02(2) 0.04(1)
C(85) 0.15(3) 0.17(3) 0.32(5) 0.02(2) 0.03(3) 0.21(3)
C(86) 0.57(8) 0.30(4) 0.23(4) -0.35(5) -0.31(5) 0.25(3)
C(87) 0.029(9) 0.06(1) 0.026(8) 0.015(9) 0.004(7) 0.000(9)
C(89) 0.06(1) 0.10(1) 0.035(9) 0.02(1) -0.025(9) 0.003(10)
C(90) 0.05(1) 0.08(1) 0.04(1) 0.00(1) -0.033(8) -0.01(1)
C(91) 0.07(1) 0.04(1) 0.024(8) -0.001(9) -0.002(8) 0.006(7)
C(92) 0.06(1) 0.06(1) 0.027(8) -0.01(1) 0.012(7) -0.006(9)
C(93) 0.06(1) 0.07(1) 0.025(8) -0.02(1) -0.005(9) 0.007(8)
C(94) 0.019(10) 0.15(2) 0.05(1) -0.01(1) 0.023(8) 0.00(1)
C(95) 0.020(10) 0.09(1) 0.06(1) 0.01(1) -0.002(9) -0.02(1)
C(96) 0.08(1) 0.04(1) 0.08(1) -0.001(9) -0.01(1) 0.01(1)
_geom_special_details            ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb(1) O(1) 2.44(1) ? ? yes
Yb(1) C(1) 2.61(2) ? ? yes
Yb(1) C(2) 2.75(2) ? ? yes
Yb(1) C(4) 2.76(1) ? ? yes
Yb(1) C(5) 2.62(1) ? ? yes
Yb(1) C(14) 2.61(1) ? ? yes
Yb(1) C(15) 2.77(1) ? ? yes
Yb(1) C(17) 2.80(1) ? ? yes
Yb(1) C(18) 2.63(1) ? ? yes
Yb(1) C(201) 2.4348(7) ? ? yes
Yb(1) C(202) 2.4537(7) ? ? yes
Yb(2) O(2) 2.411(9) ? ? yes
Yb(2) C(33) 2.62(1) ? ? yes
Yb(2) C(34) 2.72(1) ? ? yes
Yb(2) C(35) 2.79(2) ? ? yes
Yb(2) C(36) 2.74(1) ? ? yes
Yb(2) C(37) 2.62(1) ? ? yes
Yb(2) C(46) 2.63(1) ? ? yes
Yb(2) C(47) 2.67(1) ? ? yes
Yb(2) C(48) 2.76(1) ? ? yes
Yb(2) C(50) 2.64(1) ? ? yes
Yb(2) C(203) 2.4147(6) ? ? yes
Yb(2) C(204) 2.4216(6) ? ? yes
Yb(3) O(3) 2.360(10) ? ? yes
Yb(3) C(65) 2.61(1) ? ? yes
Yb(3) C(66) 2.73(1) ? ? yes
Yb(3) C(69) 2.67(1) ? ? yes
Yb(3) C(78) 2.63(1) ? ? yes
Yb(3) C(79) 2.76(1) ? ? yes
Yb(3) C(81) 2.77(1) ? ? yes
Yb(3) C(82) 2.61(2) ? ? yes
Yb(3) C(205) 2.4439(6) ? ? yes
Yb(3) C(206) 2.4316(6) ? ? yes
Si(1) C(1) 1.87(1) ? ? yes
Si(1) C(14) 1.87(2) ? ? yes
Si(1) C(27) 1.86(2) ? ? yes
Si(1) C(28) 1.87(1) ? ? yes
Si(2) C(33) 1.85(1) ? ? yes
Si(2) C(46) 1.90(1) ? ? yes
Si(2) C(59) 1.88(2) ? ? yes
Si(2) C(60) 1.87(2) ? ? yes
Si(3) C(65) 1.85(2) ? ? yes
Si(3) C(78) 1.87(2) ? ? yes
Si(3) C(91) 1.85(1) ? ? yes
Si(3) C(92) 1.86(1) ? ? yes
O(1) C(30) 1.41(2) ? ? yes
O(1) C(31) 1.35(2) ? ? yes
O(2) C(62) 1.40(2) ? ? yes
O(2) C(63) 1.47(2) ? ? yes
O(3) C(94) 1.43(2) ? ? yes
O(3) C(95) 1.44(2) ? ? yes
C(1) C(2) 1.44(2) ? ? yes
C(1) C(5) 1.42(2) ? ? yes
C(2) C(3) 1.46(2) ? ? yes
C(2) C(6) 1.57(2) ? ? yes
C(3) C(4) 1.38(2) ? ? yes
C(4) C(5) 1.40(2) ? ? yes
C(4) C(10) 1.54(2) ? ? yes
C(6) C(7) 1.50(2) ? ? yes
C(6) C(8) 1.47(2) ? ? yes
C(6) C(9) 1.55(2) ? ? yes
C(10) C(11) 1.51(2) ? ? yes
C(10) C(12) 1.50(2) ? ? yes
C(10) C(13) 1.53(2) ? ? yes
C(14) C(15) 1.41(2) ? ? yes
C(14) C(18) 1.46(2) ? ? yes
C(15) C(16) 1.44(2) ? ? yes
C(15) C(19) 1.57(2) ? ? yes
C(16) C(17) 1.39(2) ? ? yes
C(17) C(18) 1.38(2) ? ? yes
C(17) C(23) 1.57(2) ? ? yes
C(19) C(20) 1.51(2) ? ? yes
C(19) C(21) 1.51(2) ? ? yes
C(19) C(22) 1.46(2) ? ? yes
C(23) C(24) 1.49(2) ? ? yes
C(23) C(25) 1.53(2) ? ? yes
C(23) C(26) 1.52(2) ? ? yes
C(29) C(30) 1.50(3) ? ? yes
C(31) C(32) 1.48(3) ? ? yes
C(33) C(34) 1.43(2) ? ? yes
C(33) C(37) 1.46(2) ? ? yes
C(34) C(35) 1.40(2) ? ? yes
C(34) C(38) 1.60(2) ? ? yes
C(35) C(36) 1.41(2) ? ? yes
C(36) C(37) 1.38(2) ? ? yes
C(36) C(42) 1.54(2) ? ? yes
C(38) C(39) 1.43(3) ? ? yes
C(38) C(40) 1.47(3) ? ? yes
C(38) C(41) 1.47(3) ? ? yes
C(42) C(43) 1.53(2) ? ? yes
C(42) C(44) 1.55(2) ? ? yes
C(42) C(45) 1.56(2) ? ? yes
C(46) C(47) 1.40(2) ? ? yes
C(46) C(50) 1.45(2) ? ? yes
C(47) C(48) 1.41(2) ? ? yes
C(47) C(51) 1.57(2) ? ? yes
C(48) C(49) 1.40(2) ? ? yes
C(49) C(50) 1.38(2) ? ? yes
C(49) C(55) 1.56(2) ? ? yes
C(51) C(52) 1.52(2) ? ? yes
C(51) C(53) 1.52(2) ? ? yes
C(51) C(54) 1.52(2) ? ? yes
C(55) C(56) 1.52(2) ? ? yes
C(55) C(57) 1.51(2) ? ? yes
C(55) C(58) 1.48(2) ? ? yes
C(61) C(62) 1.54(2) ? ? yes
C(63) C(64) 1.47(2) ? ? yes
C(65) C(66) 1.46(2) ? ? yes
C(65) C(69) 1.45(2) ? ? yes
C(66) C(67) 1.39(2) ? ? yes
C(66) C(70) 1.59(2) ? ? yes
C(67) C(68) 1.42(2) ? ? yes
C(68) C(69) 1.43(2) ? ? yes
C(68) C(74) 1.50(2) ? ? yes
C(70) C(71) 1.44(2) ? ? yes
C(70) C(72) 1.45(3) ? ? yes
C(70) C(73) 1.50(2) ? ? yes
C(74) C(75) 1.53(2) ? ? yes
C(74) C(76) 1.47(2) ? ? yes
C(74) C(77) 1.53(2) ? ? yes
C(78) C(79) 1.46(2) ? ? yes
C(78) C(82) 1.44(2) ? ? yes
C(79) C(80) 1.39(2) ? ? yes
C(79) C(83) 1.54(2) ? ? yes
C(80) C(81) 1.42(2) ? ? yes
C(81) C(82) 1.38(2) ? ? yes
C(81) C(87) 1.51(2) ? ? yes
C(83) C(84) 1.48(3) ? ? yes
C(83) C(85) 1.40(3) ? ? yes
C(83) C(86) 1.34(3) ? ? yes
C(87) C(88) 1.53(2) ? ? yes
C(87) C(89) 1.54(2) ? ? yes
C(87) C(90) 1.51(2) ? ? yes
C(93) C(94) 1.52(2) ? ? yes
C(95) C(96) 1.57(2) ? ? yes
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Yb(1) C(201) 117.9(3) ? ? ? yes
O(1) Yb(1) C(202) 117.5(3) ? ? ? yes
C(201) Yb(1) C(202) 124.07(3) ? ? ? yes
O(2) Yb(2) C(203) 120.9(2) ? ? ? yes
O(2) Yb(2) C(204) 114.3(2) ? ? ? yes
C(203) Yb(2) C(204) 123.05(2) ? ? ? yes
O(3) Yb(3) C(205) 112.0(3) ? ? ? yes
O(3) Yb(3) C(206) 120.3(3) ? ? ? yes
C(205) Yb(3) C(206) 124.35(3) ? ? ? yes
C(1) Si(1) C(14) 103.2(7) ? ? ? yes
C(1) Si(1) C(27) 118.5(7) ? ? ? yes
C(1) Si(1) C(28) 107.2(7) ? ? ? yes
C(14) Si(1) C(27) 109.1(7) ? ? ? yes
C(14) Si(1) C(28) 116.6(7) ? ? ? yes
C(27) Si(1) C(28) 102.9(8) ? ? ? yes
C(33) Si(2) C(46) 102.5(6) ? ? ? yes
C(33) Si(2) C(59) 108.5(6) ? ? ? yes
C(33) Si(2) C(60) 120.5(7) ? ? ? yes
C(46) Si(2) C(59) 120.8(7) ? ? ? yes
C(46) Si(2) C(60) 106.5(6) ? ? ? yes
C(59) Si(2) C(60) 99.4(7) ? ? ? yes
C(65) Si(3) C(78) 104.2(7) ? ? ? yes
C(65) Si(3) C(91) 106.3(6) ? ? ? yes
C(65) Si(3) C(92) 118.8(7) ? ? ? yes
C(78) Si(3) C(91) 119.1(7) ? ? ? yes
C(78) Si(3) C(92) 107.6(7) ? ? ? yes
C(91) Si(3) C(92) 101.8(7) ? ? ? yes
Yb(1) O(1) C(30) 116(1) ? ? ? yes
Yb(1) O(1) C(31) 131(1) ? ? ? yes
C(30) O(1) C(31) 110(1) ? ? ? yes
Yb(2) O(2) C(62) 117.4(9) ? ? ? yes
Yb(2) O(2) C(63) 128.7(8) ? ? ? yes
C(62) O(2) C(63) 113(1) ? ? ? yes
Yb(3) O(3) C(94) 115(1) ? ? ? yes
Yb(3) O(3) C(95) 128.1(9) ? ? ? yes
C(94) O(3) C(95) 116(1) ? ? ? yes
C(2) C(1) C(5) 106(1) ? ? ? yes
C(1) C(2) C(3) 106(1) ? ? ? yes
C(1) C(2) C(6) 129(1) ? ? ? yes
C(3) C(2) C(6) 122(1) ? ? ? yes
C(2) C(3) C(4) 108(1) ? ? ? yes
C(3) C(4) C(5) 108(1) ? ? ? yes
C(3) C(4) C(10) 123(1) ? ? ? yes
C(5) C(4) C(10) 127(1) ? ? ? yes
C(1) C(5) C(4) 110(1) ? ? ? yes
C(2) C(6) C(7) 111(1) ? ? ? yes
C(2) C(6) C(8) 107(1) ? ? ? yes
C(2) C(6) C(9) 109(1) ? ? ? yes
C(7) C(6) C(8) 108(1) ? ? ? yes
C(7) C(6) C(9) 108(1) ? ? ? yes
C(8) C(6) C(9) 110(1) ? ? ? yes
C(4) C(10) C(11) 108(1) ? ? ? yes
C(4) C(10) C(12) 112(1) ? ? ? yes
C(4) C(10) C(13) 111(1) ? ? ? yes
C(11) C(10) C(12) 109(1) ? ? ? yes
C(11) C(10) C(13) 106(1) ? ? ? yes
C(12) C(10) C(13) 107(1) ? ? ? yes
C(15) C(14) C(18) 103(1) ? ? ? yes
C(14) C(15) C(16) 109(1) ? ? ? yes
C(14) C(15) C(19) 129(1) ? ? ? yes
C(16) C(15) C(19) 120(1) ? ? ? yes
C(15) C(16) C(17) 108(1) ? ? ? yes
C(16) C(17) C(18) 107(1) ? ? ? yes
C(16) C(17) C(23) 125(1) ? ? ? yes
C(18) C(17) C(23) 126(1) ? ? ? yes
C(14) C(18) C(17) 111(1) ? ? ? yes
C(15) C(19) C(20) 112(1) ? ? ? yes
C(15) C(19) C(21) 107(1) ? ? ? yes
C(15) C(19) C(22) 112(1) ? ? ? yes
C(20) C(19) C(21) 106(1) ? ? ? yes
C(20) C(19) C(22) 109(1) ? ? ? yes
C(21) C(19) C(22) 108(1) ? ? ? yes
C(17) C(23) C(24) 109(1) ? ? ? yes
C(17) C(23) C(25) 110(1) ? ? ? yes
C(17) C(23) C(26) 110(1) ? ? ? yes
C(24) C(23) C(25) 109(1) ? ? ? yes
C(24) C(23) C(26) 109(1) ? ? ? yes
C(25) C(23) C(26) 107(1) ? ? ? yes
O(1) C(30) C(29) 110(1) ? ? ? yes
O(1) C(31) C(32) 105(1) ? ? ? yes
C(34) C(33) C(37) 101(1) ? ? ? yes
C(33) C(34) C(35) 112(1) ? ? ? yes
C(33) C(34) C(38) 128(1) ? ? ? yes
C(35) C(34) C(38) 119(1) ? ? ? yes
C(34) C(35) C(36) 106(1) ? ? ? yes
C(35) C(36) C(37) 108(1) ? ? ? yes
C(35) C(36) C(42) 123(1) ? ? ? yes
C(37) C(36) C(42) 127(1) ? ? ? yes
C(33) C(37) C(36) 111(1) ? ? ? yes
C(34) C(38) C(39) 112(1) ? ? ? yes
C(34) C(38) C(40) 114(1) ? ? ? yes
C(34) C(38) C(41) 108(1) ? ? ? yes
C(39) C(38) C(40) 108(2) ? ? ? yes
C(39) C(38) C(41) 113(2) ? ? ? yes
C(40) C(38) C(41) 99(1) ? ? ? yes
C(36) C(42) C(43) 110(1) ? ? ? yes
C(36) C(42) C(44) 112(1) ? ? ? yes
C(36) C(42) C(45) 110(1) ? ? ? yes
C(43) C(42) C(44) 107(1) ? ? ? yes
C(43) C(42) C(45) 108(1) ? ? ? yes
C(44) C(42) C(45) 106(1) ? ? ? yes
C(47) C(46) C(50) 104(1) ? ? ? yes
C(46) C(47) C(48) 109(1) ? ? ? yes
C(46) C(47) C(51) 130(1) ? ? ? yes
C(48) C(47) C(51) 119(1) ? ? ? yes
C(47) C(48) C(49) 108(1) ? ? ? yes
C(48) C(49) C(50) 107(1) ? ? ? yes
C(48) C(49) C(55) 124(1) ? ? ? yes
C(50) C(49) C(55) 127(1) ? ? ? yes
C(46) C(50) C(49) 110(1) ? ? ? yes
C(47) C(51) C(52) 110(1) ? ? ? yes
C(47) C(51) C(53) 114(1) ? ? ? yes
C(47) C(51) C(54) 109(1) ? ? ? yes
C(52) C(51) C(53) 106(1) ? ? ? yes
C(52) C(51) C(54) 111(1) ? ? ? yes
C(53) C(51) C(54) 105(1) ? ? ? yes
C(49) C(55) C(56) 109(1) ? ? ? yes
C(49) C(55) C(57) 105(1) ? ? ? yes
C(49) C(55) C(58) 111(1) ? ? ? yes
C(56) C(55) C(57) 108(1) ? ? ? yes
C(56) C(55) C(58) 109(1) ? ? ? yes
C(57) C(55) C(58) 111(1) ? ? ? yes
O(2) C(62) C(61) 110(1) ? ? ? yes
O(2) C(63) C(64) 114(1) ? ? ? yes
C(66) C(65) C(69) 103(1) ? ? ? yes
C(65) C(66) C(67) 110(1) ? ? ? yes
C(65) C(66) C(70) 128(1) ? ? ? yes
C(67) C(66) C(70) 120(1) ? ? ? yes
C(66) C(67) C(68) 108(1) ? ? ? yes
C(67) C(68) C(69) 106(1) ? ? ? yes
C(67) C(68) C(74) 126(1) ? ? ? yes
C(69) C(68) C(74) 126(1) ? ? ? yes
C(65) C(69) C(68) 110(1) ? ? ? yes
C(66) C(70) C(71) 114(1) ? ? ? yes
C(66) C(70) C(72) 108(1) ? ? ? yes
C(66) C(70) C(73) 110(1) ? ? ? yes
C(71) C(70) C(72) 106(1) ? ? ? yes
C(71) C(70) C(73) 108(1) ? ? ? yes
C(72) C(70) C(73) 107(1) ? ? ? yes
C(68) C(74) C(75) 107(1) ? ? ? yes
C(68) C(74) C(76) 113(1) ? ? ? yes
C(68) C(74) C(77) 110(1) ? ? ? yes
C(75) C(74) C(76) 108(1) ? ? ? yes
C(75) C(74) C(77) 106(1) ? ? ? yes
C(76) C(74) C(77) 109(1) ? ? ? yes
C(79) C(78) C(82) 101(1) ? ? ? yes
C(78) C(79) C(80) 109(1) ? ? ? yes
C(78) C(79) C(83) 127(1) ? ? ? yes
C(80) C(79) C(83) 122(1) ? ? ? yes
C(79) C(80) C(81) 110(1) ? ? ? yes
C(80) C(81) C(82) 104(1) ? ? ? yes
C(80) C(81) C(87) 126(1) ? ? ? yes
C(82) C(81) C(87) 128(1) ? ? ? yes
C(78) C(82) C(81) 114(1) ? ? ? yes
C(79) C(83) C(84) 113(1) ? ? ? yes
C(79) C(83) C(85) 111(1) ? ? ? yes
C(79) C(83) C(86) 111(1) ? ? ? yes
C(84) C(83) C(85) 106(2) ? ? ? yes
C(84) C(83) C(86) 109(2) ? ? ? yes
C(85) C(83) C(86) 103(2) ? ? ? yes
C(81) C(87) C(88) 108(1) ? ? ? yes
C(81) C(87) C(89) 110(1) ? ? ? yes
C(81) C(87) C(90) 110(1) ? ? ? yes
C(88) C(87) C(89) 108(1) ? ? ? yes
C(88) C(87) C(90) 109(1) ? ? ? yes
C(89) C(87) C(90) 108(1) ? ? ? yes
O(3) C(94) C(93) 107(1) ? ? ? yes
O(3) C(95) C(96) 113(1) ? ? ? yes

#===end

data_ansa-Cp#Yb(CNAr)2
_database_code_depnum_ccdc_archive 'CCDC 245775'
#------------------------------------------------------------------------------
_audit_creation_date             'Fri Jul 9 16:38:36 2004'
_audit_creation_method           'by teXsan'
_audit_update_record             ?

_publ_section_title_footnote     
;
ENTER FOOTNOTE TO TITLE OF PAPER
;
_publ_section_synopsis           
;
ENTER SYNOPSIS
;
#------------------------------------------------------------------------------
# TEXT

_publ_section_abstract           
;
ENTER ABSTRACT
;

_publ_section_comment            
;
The molecule ansa-Cp++Yb(CNAr)2 was synthesized for comparison with the known
ytterbocene bis-isocyanide molecules, Cp*2Yb(CNAr)2 and Cp++2Yb(CNAr)2.
It was of interest to determine the effect of the dimethylsilyl bridge on
the centroid-metal-centroid angle, and the disposition of the tert-butyl
groups on the cyclopentadienyl rings.
The centroid-metal-centroid angle is 123.
;

_publ_section_acknowledgements   
;
ENTER ACKNOWLEDGEMENTS
;

_publ_section_references         
;
ENTER OTHER REFERENCES

SIR92: Altomare, A., Cascarano, M., Giacovazzo, C., Guagliardi, A.
(1993). J. Appl. Cryst., 26, 343.

SMART v5.052d: Area-Detector Software Package,
Bruker Analytical X-ray Systems, Inc.: Madison, WI, (1995-99)

SAINT: SAX Area-Dectector Integration Program, V5.04;
Siemens Industrial Automation, Inc.: Madison, WI, (1995)

teXsan: Crystal Structure Analysis Package,
Molecular Structure Corporation, (1985 & 1992).

;

_publ_section_figure_captions    
;
ENTER FIGURE CAPTIONS
;

_publ_section_exptl_prep         
;
ENTER COMPOUND PREPARATION DETAILS
;

_publ_section_exptl_refinement   
;
ENTER SPECIAL DETAILS OF THE REFINEMENT
;
#------------------------------------------------------------------------------
_cell_length_a                   11.8426(6)
_cell_length_b                   16.4380(9)
_cell_length_c                   22.338(1)
_cell_angle_alpha                90
_cell_angle_beta                 99.068(1)
_cell_angle_gamma                90
_cell_volume                     4294.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    163.2
_cell_measurement_reflns_used    5103
_cell_measurement_theta_min      4.0
_cell_measurement_theta_max      53.0
#------------------------------------------------------------------------------
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
' +x, +y, +z'
1/2-x,1/2+y,1/2-z
' -x, -y, -z'
1/2+x,1/2-y,1/2+z
#------------------------------------------------------------------------------
_exptl_crystal_description       plate-like
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_chemical_formula_weight         846.15
_chemical_formula_analytical     ?
_chemical_formula_sum            'C46 H64 N2 Si Yb '
_chemical_formula_moiety         'C46 H64 N2 Si Yb '
_chemical_formula_structural     ?
_chemical_compound_source        ?
_exptl_crystal_F_000             1752.00
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker, 1995'
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.63
#------------------------------------------------------------------------------
_diffrn_special_details          none
_diffrn_ambient_temperature      163.2
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            17261
_reflns_number_total             6369
_reflns_number_gt                3243
_reflns_threshold_expression     I>3.00sigma
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_reduction_process ?

_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
#------------------------------------------------------------------------------
_refine_special_details          ?
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0.00000
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         3243
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_all         0.0000
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0509
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_shift/su_max          0.0130
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_min         -1.42
_refine_diff_density_max         1.20
#------------------------------------------------------------------------------
# COMPUTATION AND REFINEMENT PROGRAMS
_computing_data_collection       'Bruker SMART v5.052d'
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_structure_solution    SIR92
_computing_structure_refinement  teXsan
_computing_publication_material  teXsan
_computing_molecular_graphics    ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H 0 256 0.000 0.000 'International Tables'
C 0 184 0.003 0.002 'International Tables'
Si 0 4 0.082 0.070 'International Tables'
Yb 0 4 -0.385 5.549 'International Tables'
N 0 8 0.006 0.003 'International Tables'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_calc_attached_atom
Yb1 0.09908(5) 0.28021(3) 0.37286(2) 0.0220 Uij 1.000 ? ?
Si1 -0.1386(3) 0.2293(3) 0.2783(2) 0.0366 Uij 1.000 ? ?
N1 0.353(1) 0.1772(7) 0.4570(5) 0.0331 Uij 1.000 ? ?
N2 0.2693(9) 0.4533(7) 0.4490(4) 0.0272 Uij 1.000 ? ?
C1 -0.096(1) 0.2005(8) 0.3602(5) 0.0286 Uij 1.000 ? ?
C2 -0.019(1) 0.1413(9) 0.3943(5) 0.0332 Uij 1.000 ? ?
C3 0.013(1) 0.1743(8) 0.4531(5) 0.0314 Uij 1.000 ? ?
C4 -0.040(1) 0.2495(7) 0.4586(5) 0.0276 Uij 1.000 ? ?
C5 -0.108(1) 0.2652(8) 0.4005(5) 0.0310 Uij 1.000 ? ?
C6 0.010(1) 0.0569(8) 0.3752(6) 0.0430 Uij 1.000 ? ?
C7 0.073(2) 0.0533(10) 0.3221(7) 0.0654 Uij 1.000 ? ?
C8 0.090(1) 0.0142(9) 0.4281(6) 0.0518 Uij 1.000 ? ?
C9 -0.102(2) 0.0071(10) 0.3635(8) 0.0967 Uij 1.000 ? ?
C10 -0.045(1) 0.2983(8) 0.5166(5) 0.0281 Uij 1.000 ? ?
C11 -0.054(1) 0.3895(8) 0.5044(5) 0.0449 Uij 1.000 ? ?
C12 0.063(1) 0.282(1) 0.5628(5) 0.0512 Uij 1.000 ? ?
C13 -0.150(1) 0.273(1) 0.5427(5) 0.0503 Uij 1.000 ? ?
C14 -0.0198(10) 0.2965(7) 0.2629(5) 0.024(3) Uij 1.000 ? ?
C15 0.020(1) 0.3787(8) 0.2767(4) 0.0278 Uij 1.000 ? ?
C16 0.139(1) 0.3816(8) 0.2791(5) 0.0312 Uij 1.000 ? ?
C17 0.181(1) 0.3038(8) 0.2666(5) 0.0275 Uij 1.000 ? ?
C18 0.085(1) 0.2523(7) 0.2557(4) 0.0236 Uij 1.000 ? ?
C19 -0.053(1) 0.4547(8) 0.2802(5) 0.0404 Uij 1.000 ? ?
C20 0.301(1) 0.283(1) 0.2574(5) 0.0401 Uij 1.000 ? ?
C21 0.317(1) 0.309(1) 0.1930(6) 0.0556 Uij 1.000 ? ?
C22 0.386(1) 0.331(1) 0.3020(6) 0.0611 Uij 1.000 ? ?
C23 0.325(1) 0.194(1) 0.2658(7) 0.0522 Uij 1.000 ? ?
C24 -0.290(1) 0.271(1) 0.2711(6) 0.0663 Uij 1.000 ? ?
C25 -0.151(1) 0.146(1) 0.2205(6) 0.0562 Uij 1.000 ? ?
C26 0.279(1) 0.2065(9) 0.4259(6) 0.0297 Uij 1.000 ? ?
C27 0.451(1) 0.1432(8) 0.4975(6) 0.0335 Uij 1.000 ? ?
C28 0.441(1) 0.1460(9) 0.5596(6) 0.0420 Uij 1.000 ? ?
C29 0.539(1) 0.1132(10) 0.5974(6) 0.0504 Uij 1.000 ? ?
C30 0.629(1) 0.082(1) 0.5743(7) 0.0548 Uij 1.000 ? ?
C31 0.632(1) 0.085(1) 0.5125(6) 0.0534 Uij 1.000 ? ?
C32 0.543(1) 0.1154(8) 0.4739(5) 0.0418 Uij 1.000 ? ?
C33 0.341(1) 0.178(1) 0.5840(6) 0.0614 Uij 1.000 ? ?
C34 0.546(1) 0.1161(10) 0.4067(6) 0.0524 Uij 1.000 ? ?
C35 0.214(1) 0.3986(8) 0.4275(5) 0.0281 Uij 1.000 ? ?
C36 0.337(1) 0.5193(8) 0.4748(5) 0.0256 Uij 1.000 ? ?
C37 0.351(1) 0.5233(9) 0.5403(6) 0.0367 Uij 1.000 ? ?
C38 0.412(1) 0.5900(10) 0.5650(6) 0.0436 Uij 1.000 ? ?
C39 0.456(1) 0.6465(8) 0.5310(7) 0.0424 Uij 1.000 ? ?
C40 0.439(1) 0.6400(9) 0.4676(7) 0.0437 Uij 1.000 ? ?
C41 0.380(1) 0.5745(8) 0.4402(6) 0.0316 Uij 1.000 ? ?
C42 0.303(1) 0.4598(9) 0.5751(5) 0.0441 Uij 1.000 ? ?
C43 0.361(1) 0.5660(9) 0.3724(6) 0.0473 Uij 1.000 ? ?
C44 -0.131(2) 0.468(2) 0.219(1) 0.026(7) Uij 0.485 ? ?
C45 0.040(3) 0.534(2) 0.279(2) 0.08(1) Uij 0.485 ? ?
C46 -0.091(3) 0.470(2) 0.337(1) 0.037(8) Uij 0.485 ? ?
C100 -0.0500 0.2061 0.4134 0.0025 Uij 0.000 ? ?
C101 0.0812 0.3226 0.2682 0.0025 Uij 0.000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Yb1 0.0283(3) 0.0273(3) 0.0164(3) 0.0007(4) -0.0014(2) 0.0009(4)
Si1 0.031(2) 0.067(3) 0.027(2) -0.010(3) -0.004(2) -0.003(2)
N1 0.037(8) 0.035(7) 0.053(8) -0.010(7) 0.007(6) -0.008(6)
N2 0.020(6) 0.045(8) 0.021(6) -0.007(6) -0.010(5) 0.002(5)
C1 0.023(7) 0.04(1) 0.032(7) 0.002(7) 0.000(6) 0.010(7)
C2 0.050(10) 0.06(1) 0.026(7) -0.027(9) 0.009(7) -0.008(7)
C3 0.037(9) 0.041(9) 0.020(7) 0.000(8) 0.009(6) 0.016(7)
C4 0.019(7) 0.035(8) 0.030(7) 0.008(6) 0.004(6) 0.004(6)
C5 0.035(8) 0.038(9) 0.028(7) 0.012(7) -0.007(6) 0.004(7)
C6 0.053(10) 0.026(8) 0.037(8) -0.012(8) -0.006(7) 0.004(7)
C7 0.15(2) 0.04(1) 0.06(1) 0.01(1) 0.05(1) -0.005(9)
C8 0.08(1) 0.04(1) 0.049(9) 0.017(10) 0.015(8) 0.003(8)
C9 0.08(1) 0.05(1) 0.10(1) -0.03(1) -0.03(1) 0.01(1)
C10 0.047(9) 0.05(1) 0.022(7) -0.002(8) 0.016(7) -0.005(6)
C11 0.058(10) 0.041(9) 0.030(7) 0.002(8) 0.012(7) 0.000(7)
C12 0.08(1) 0.063(10) 0.019(6) 0.03(1) -0.014(7) -0.022(8)
C13 0.064(10) 0.07(1) 0.033(8) 0.02(1) 0.024(7) 0.014(8)
C15 0.048(9) 0.027(8) 0.006(6) 0.008(7) -0.008(6) 0.004(5)
C16 0.037(9) 0.038(9) 0.011(6) -0.007(7) -0.009(6) 0.005(6)
C17 0.033(8) 0.05(1) 0.009(6) -0.011(7) -0.002(6) -0.002(6)
C18 0.034(8) 0.043(9) 0.006(6) 0.007(7) -0.004(5) -0.016(5)
C19 0.06(1) 0.035(9) 0.023(7) 0.013(8) -0.003(7) 0.002(7)
C20 0.033(8) 0.08(1) 0.028(7) -0.01(1) 0.003(6) -0.010(9)
C21 0.037(10) 0.15(2) 0.029(8) -0.01(1) 0.008(7) 0.011(9)
C22 0.030(9) 0.14(2) 0.040(9) -0.02(1) 0.003(7) -0.02(1)
C23 0.027(9) 0.13(2) 0.06(1) 0.03(1) 0.004(8) -0.02(1)
C24 0.041(10) 0.22(2) 0.029(8) 0.05(1) -0.011(7) 0.02(1)
C25 0.07(1) 0.11(2) 0.032(8) -0.03(1) 0.001(8) -0.007(9)
C26 0.030(8) 0.04(1) 0.036(8) 0.006(8) 0.004(7) -0.002(8)
C27 0.033(8) 0.031(9) 0.046(9) -0.001(7) -0.023(7) 0.004(7)
C28 0.032(9) 0.05(1) 0.036(8) -0.006(8) -0.006(7) 0.013(8)
C29 0.06(1) 0.06(1) 0.028(8) -0.006(10) -0.013(8) 0.010(8)
C30 0.036(10) 0.10(1) 0.04(1) 0.02(1) -0.006(8) -0.001(9)
C31 0.06(1) 0.07(1) 0.035(9) 0.02(1) -0.005(8) -0.006(8)
C32 0.05(1) 0.035(9) 0.030(8) 0.017(8) -0.011(8) -0.009(7)
C33 0.05(1) 0.11(2) 0.046(9) 0.02(1) 0.021(8) 0.018(9)
C34 0.06(1) 0.07(1) 0.032(8) 0.028(10) 0.007(7) -0.010(8)
C35 0.031(8) 0.033(8) 0.026(7) -0.009(7) -0.003(6) 0.010(6)
C36 0.024(7) 0.027(8) 0.027(7) -0.005(7) -0.014(6) -0.013(6)
C37 0.032(8) 0.042(9) 0.039(8) 0.004(8) -0.004(7) -0.004(7)
C38 0.06(1) 0.05(1) 0.044(9) 0.003(9) -0.013(8) -0.023(8)
C39 0.043(10) 0.016(8) 0.08(1) -0.007(8) -0.010(9) -0.009(8)
C40 0.06(1) 0.033(9) 0.06(1) 0.016(9) 0.001(8) 0.003(8)
C41 0.031(8) 0.025(8) 0.038(8) -0.002(7) -0.004(7) 0.001(7)
C42 0.06(1) 0.07(1) 0.024(8) -0.006(9) 0.002(7) 0.011(7)
C43 0.044(10) 0.07(1) 0.037(8) -0.009(9) 0.001(7) 0.009(8)
_geom_special_details            ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb(1) C(1) 2.63(1) ? ? yes
Yb(1) C(2) 2.76(1) ? ? yes
Yb(1) C(4) 2.76(1) ? ? yes
Yb(1) C(5) 2.64(1) ? ? yes
Yb(1) C(14) 2.65(1) ? ? yes
Yb(1) C(15) 2.73(1) ? ? yes
Yb(1) C(16) 2.78(1) ? ? yes
Yb(1) C(17) 2.73(1) ? ? yes
Yb(1) C(18) 2.637(10) ? ? yes
Yb(1) C(26) 2.57(1) ? ? yes
Yb(1) C(35) 2.57(1) ? ? yes
Yb(1) C(100) 2.4341(6) ? ? yes
Yb(1) C(101) 2.4166(5) ? ? yes
Si(1) C(1) 1.88(1) ? ? yes
Si(1) C(14) 1.86(1) ? ? yes
Si(1) C(24) 1.90(1) ? ? yes
Si(1) C(25) 1.88(2) ? ? yes
N(1) C(26) 1.14(1) ? ? yes
N(1) C(27) 1.46(2) ? ? yes
N(2) C(35) 1.17(1) ? ? yes
N(2) C(36) 1.42(1) ? ? yes
C(1) C(2) 1.46(2) ? ? yes
C(1) C(5) 1.42(2) ? ? yes
C(2) C(3) 1.42(2) ? ? yes
C(2) C(6) 1.51(2) ? ? yes
C(3) C(4) 1.40(2) ? ? yes
C(4) C(5) 1.44(1) ? ? yes
C(4) C(10) 1.53(2) ? ? yes
C(6) C(7) 1.49(2) ? ? yes
C(6) C(8) 1.56(2) ? ? yes
C(6) C(9) 1.55(2) ? ? yes
C(10) C(11) 1.52(2) ? ? yes
C(10) C(12) 1.54(2) ? ? yes
C(10) C(13) 1.51(2) ? ? yes
C(14) C(15) 1.45(2) ? ? yes
C(14) C(18) 1.46(2) ? ? yes
C(15) C(16) 1.41(2) ? ? yes
C(15) C(19) 1.53(2) ? ? yes
C(16) C(17) 1.41(2) ? ? yes
C(17) C(18) 1.41(2) ? ? yes
C(17) C(20) 1.51(2) ? ? yes
C(19) C(44) 1.54(3) ? ? yes
C(19) C(45) 1.72(4) ? ? yes
C(19) C(46) 1.43(3) ? ? yes
C(19) C(47) 1.72(3) ? ? yes
C(19) C(48) 1.58(3) ? ? yes
C(19) C(49) 1.49(3) ? ? yes
C(20) C(21) 1.54(2) ? ? yes
C(20) C(22) 1.52(2) ? ? yes
C(20) C(23) 1.50(2) ? ? yes
C(27) C(28) 1.41(2) ? ? yes
C(27) C(32) 1.36(2) ? ? yes
C(28) C(29) 1.43(2) ? ? yes
C(28) C(33) 1.48(2) ? ? yes
C(29) C(30) 1.35(2) ? ? yes
C(30) C(31) 1.39(2) ? ? yes
C(31) C(32) 1.35(2) ? ? yes
C(32) C(34) 1.51(2) ? ? yes
C(36) C(37) 1.45(2) ? ? yes
C(36) C(41) 1.34(2) ? ? yes
C(37) C(38) 1.38(2) ? ? yes
C(37) C(42) 1.47(2) ? ? yes
C(38) C(39) 1.35(2) ? ? yes
C(39) C(40) 1.40(2) ? ? yes
C(40) C(41) 1.37(2) ? ? yes
C(41) C(43) 1.50(2) ? ? yes
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(26) Yb(1) C(35) 78.5(4) ? ? ? yes
C(26) Yb(1) C(100) 100.9(3) ? ? ? yes
C(26) Yb(1) C(101) 121.5(3) ? ? ? yes
C(35) Yb(1) C(100) 124.3(3) ? ? ? yes
C(35) Yb(1) C(101) 101.5(3) ? ? ? yes
C(100) Yb(1) C(101) 123.10(2) ? ? ? yes
C(1) Si(1) C(14) 103.4(5) ? ? ? yes
C(1) Si(1) C(24) 106.3(6) ? ? ? yes
C(1) Si(1) C(25) 117.7(7) ? ? ? yes
C(14) Si(1) C(24) 119.9(8) ? ? ? yes
C(14) Si(1) C(25) 106.6(6) ? ? ? yes
C(24) Si(1) C(25) 103.7(8) ? ? ? yes
C(26) N(1) C(27) 177(1) ? ? ? yes
C(35) N(2) C(36) 179(1) ? ? ? yes
C(2) C(1) C(5) 106(1) ? ? ? yes
C(1) C(2) C(3) 106(1) ? ? ? yes
C(1) C(2) C(6) 128(1) ? ? ? yes
C(3) C(2) C(6) 125(1) ? ? ? yes
C(2) C(3) C(4) 111(1) ? ? ? yes
C(3) C(4) C(5) 105(1) ? ? ? yes
C(3) C(4) C(10) 127(1) ? ? ? yes
C(5) C(4) C(10) 125(1) ? ? ? yes
C(1) C(5) C(4) 109(1) ? ? ? yes
C(2) C(6) C(7) 115(1) ? ? ? yes
C(2) C(6) C(8) 109(1) ? ? ? yes
C(2) C(6) C(9) 107(1) ? ? ? yes
C(7) C(6) C(8) 105(1) ? ? ? yes
C(7) C(6) C(9) 111(1) ? ? ? yes
C(8) C(6) C(9) 107(1) ? ? ? yes
C(4) C(10) C(11) 112.1(10) ? ? ? yes
C(4) C(10) C(12) 109(1) ? ? ? yes
C(4) C(10) C(13) 108(1) ? ? ? yes
C(11) C(10) C(12) 108(1) ? ? ? yes
C(11) C(10) C(13) 107(1) ? ? ? yes
C(12) C(10) C(13) 109(1) ? ? ? yes
C(15) C(14) C(18) 103(1) ? ? ? yes
C(14) C(15) C(16) 109(1) ? ? ? yes
C(14) C(15) C(19) 127(1) ? ? ? yes
C(16) C(15) C(19) 123(1) ? ? ? yes
C(15) C(16) C(17) 110(1) ? ? ? yes
C(16) C(17) C(18) 106(1) ? ? ? yes
C(16) C(17) C(20) 126(1) ? ? ? yes
C(18) C(17) C(20) 126(1) ? ? ? yes
C(14) C(18) C(17) 110(1) ? ? ? yes
C(17) C(20) C(21) 108(1) ? ? ? yes
C(17) C(20) C(22) 109(1) ? ? ? yes
C(17) C(20) C(23) 111(1) ? ? ? yes
C(21) C(20) C(22) 107(1) ? ? ? yes
C(21) C(20) C(23) 109(1) ? ? ? yes
C(22) C(20) C(23) 109(1) ? ? ? yes
Yb(1) C(26) N(1) 170(1) ? ? ? yes
N(1) C(27) C(28) 114(1) ? ? ? yes
N(1) C(27) C(32) 119(1) ? ? ? yes
C(28) C(27) C(32) 125(1) ? ? ? yes
C(27) C(28) C(29) 112(1) ? ? ? yes
C(27) C(28) C(33) 124(1) ? ? ? yes
C(29) C(28) C(33) 122(1) ? ? ? yes
C(28) C(29) C(30) 122(1) ? ? ? yes
C(29) C(30) C(31) 121(1) ? ? ? yes
C(30) C(31) C(32) 120(1) ? ? ? yes
C(27) C(32) C(31) 117(1) ? ? ? yes
C(27) C(32) C(34) 121(1) ? ? ? yes
C(31) C(32) C(34) 120(1) ? ? ? yes
Yb(1) C(35) N(2) 175(1) ? ? ? yes
N(2) C(36) C(37) 114(1) ? ? ? yes
N(2) C(36) C(41) 121(1) ? ? ? yes
C(37) C(36) C(41) 123(1) ? ? ? yes
C(36) C(37) C(38) 113(1) ? ? ? yes
C(36) C(37) C(42) 120(1) ? ? ? yes
C(38) C(37) C(42) 125(1) ? ? ? yes
C(37) C(38) C(39) 123(1) ? ? ? yes
C(38) C(39) C(40) 120(1) ? ? ? yes
C(39) C(40) C(41) 119(1) ? ? ? yes
C(36) C(41) C(40) 119(1) ? ? ? yes
C(36) C(41) C(43) 120(1) ? ? ? yes
C(40) C(41) C(43) 120(1) ? ? ? yes

#===end