# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

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

data_cait274
_database_code_depnum_ccdc_archive 'CCDC 1049924'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H48 Si4 Th'
_chemical_formula_sum            'C28 H48 Si4 Th'
_chemical_formula_weight         729.06

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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7123(10)
_cell_length_b                   20.3964(15)
_cell_length_c                   24.7167(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6408.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.298
_cell_measurement_theta_max      27.59

_exptl_crystal_description       quader
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             2896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    4.817
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5418
_exptl_absorpt_correction_T_max  0.8124
_exptl_absorpt_process_details   (sadabs)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Microfocus Source'
_diffrn_measurement_device_type  'Bruker Apex II Quazar'
_diffrn_measurement_method       'combined omega- and phi-scan'
_diffrn_detector_area_resol_mean 66
_diffrn_reflns_number            110554
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.648
_diffrn_reflns_theta_max         28.518
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7906
_reflns_number_gt                6004
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX II (Bruker, 2007)'
_computing_cell_refinement       'APEX II (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_molecular_graphics    'XPMA (Zsolnai, 1996), ORTEP (Farrugia, 1997)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0233P)²+61.0757P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7906
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.16491(2) 0.14556(2) 0.65155(2) 0.01403(5) Uani 1 1 d . . . . .
Si1 Si 0.43383(12) 0.02791(8) 0.62195(6) 0.0210(3) Uani 1 1 d . . . . .
Si2 Si 0.21190(11) 0.29481(7) 0.76243(6) 0.0203(3) Uani 1 1 d . . . . .
Si3 Si 0.29423(13) 0.23402(8) 0.51117(7) 0.0285(4) Uani 1 1 d . . . . .
Si4 Si -0.07369(11) 0.00950(7) 0.61258(6) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.3445(4) 0.0749(2) 0.6694(2) 0.0186(10) Uani 1 1 d . . . . .
C2 C 0.3713(4) 0.1415(3) 0.6809(2) 0.0194(10) Uani 1 1 d . . . . .
H2 H 0.4365 0.1534 0.6649 0.025(7) Uiso 1 1 calc R U . . .
C3 C 0.3260(4) 0.1949(3) 0.7101(2) 0.0192(10) Uani 1 1 d . . . . .
H3 H 0.3681 0.2332 0.7071 0.025(7) Uiso 1 1 calc R U . . .
C4 C 0.2361(4) 0.2066(2) 0.74220(19) 0.0162(10) Uani 1 1 d . . . . .
C5 C 0.1568(4) 0.1625(2) 0.7609(2) 0.0205(11) Uani 1 1 d . . . . .
H5 H 0.1088 0.1835 0.7847 0.025(7) Uiso 1 1 calc R U . . .
C6 C 0.1310(4) 0.0956(2) 0.7532(2) 0.0204(11) Uani 1 1 d . . . . .
H6 H 0.0704 0.0829 0.7731 0.025(7) Uiso 1 1 calc R U . . .
C7 C 0.1739(4) 0.0433(2) 0.7230(2) 0.0210(11) Uani 1 1 d . . . . .
H7 H 0.1348 0.0039 0.7269 0.025(7) Uiso 1 1 calc R U . . .
C8 C 0.2613(4) 0.0359(3) 0.6883(2) 0.0184(10) Uani 1 1 d . . . . .
H8 H 0.2647 -0.0071 0.6737 0.025(7) Uiso 1 1 calc R U . . .
C9 C 0.3557(5) -0.0112(3) 0.5669(2) 0.0345(15) Uani 1 1 d . . . . .
H9A H 0.4031 -0.0347 0.5423 0.048(5) Uiso 1 1 calc R U . . .
H9B H 0.3176 0.0227 0.5467 0.048(5) Uiso 1 1 calc R U . . .
H9C H 0.3053 -0.0421 0.5827 0.048(5) Uiso 1 1 calc R U . . .
C10 C 0.5014(5) -0.0398(3) 0.6595(2) 0.0279(12) Uani 1 1 d . . . . .
H10A H 0.4489 -0.0662 0.6787 0.048(5) Uiso 1 1 calc R U . . .
H10B H 0.5509 -0.0210 0.6857 0.048(5) Uiso 1 1 calc R U . . .
H10C H 0.5397 -0.0676 0.6339 0.048(5) Uiso 1 1 calc R U . . .
C11 C 0.5353(5) 0.0829(3) 0.5919(3) 0.0317(14) Uani 1 1 d . . . . .
H11A H 0.5751 0.0588 0.5644 0.048(5) Uiso 1 1 calc R U . . .
H11B H 0.5833 0.0979 0.6204 0.048(5) Uiso 1 1 calc R U . . .
H11C H 0.5008 0.1208 0.5752 0.048(5) Uiso 1 1 calc R U . . .
C12 C 0.2773(6) 0.3179(3) 0.8275(3) 0.0390(17) Uani 1 1 d . . . . .
H12A H 0.3527 0.3243 0.8212 0.048(5) Uiso 1 1 calc R U . . .
H12B H 0.2670 0.2828 0.8540 0.048(5) Uiso 1 1 calc R U . . .
H12C H 0.2464 0.3587 0.8412 0.048(5) Uiso 1 1 calc R U . . .
C13 C 0.2630(5) 0.3520(3) 0.7094(3) 0.0314(13) Uani 1 1 d . . . . .
H13A H 0.2517 0.3974 0.7210 0.048(5) Uiso 1 1 calc R U . . .
H13B H 0.2256 0.3442 0.6753 0.048(5) Uiso 1 1 calc R U . . .
H13C H 0.3384 0.3443 0.7042 0.048(5) Uiso 1 1 calc R U . . .
C14 C 0.0676(4) 0.3103(3) 0.7720(2) 0.0240(11) Uani 1 1 d . . . . .
H14A H 0.0547 0.3577 0.7732 0.048(5) Uiso 1 1 calc R U . . .
H14B H 0.0444 0.2904 0.8060 0.048(5) Uiso 1 1 calc R U . . .
H14C H 0.0284 0.2910 0.7418 0.048(5) Uiso 1 1 calc R U . . .
C15 C 0.1787(4) 0.2019(3) 0.5515(2) 0.0208(11) Uani 1 1 d . . . . .
C16 C 0.1502(4) 0.1355(3) 0.5421(2) 0.0186(10) Uani 1 1 d . . . . .
H16 H 0.1917 0.1163 0.5143 0.017(6) Uiso 1 1 calc R U . . .
C17 C 0.0765(4) 0.0907(3) 0.56308(19) 0.0170(10) Uani 1 1 d . . . . .
H17 H 0.0823 0.0492 0.5460 0.017(6) Uiso 1 1 calc R U . . .
C18 C -0.0047(4) 0.0906(2) 0.60314(19) 0.0174(10) Uani 1 1 d . . . . .
C19 C -0.0450(4) 0.1419(3) 0.6361(2) 0.0195(10) Uani 1 1 d . . . . .
H19 H -0.1019 0.1275 0.6580 0.017(6) Uiso 1 1 calc R U . . .
C20 C -0.0219(4) 0.2085(3) 0.6445(2) 0.0201(11) Uani 1 1 d . . . . .
H20 H -0.0661 0.2277 0.6712 0.017(6) Uiso 1 1 calc R U . . .
C21 C 0.0510(4) 0.2538(3) 0.6231(2) 0.0207(11) Uani 1 1 d . . . . .
H21 H 0.0413 0.2966 0.6373 0.017(6) Uiso 1 1 calc R U . . .
C22 C 0.1343(4) 0.2508(3) 0.5858(2) 0.0215(11) Uani 1 1 d . . . . .
H22 H 0.1701 0.2915 0.5828 0.017(6) Uiso 1 1 calc R U . . .
C23 C 0.3583(5) 0.1677(3) 0.4715(2) 0.0293(13) Uani 1 1 d . . . . .
H23A H 0.3077 0.1494 0.4457 0.059(6) Uiso 1 1 calc R U . . .
H23B H 0.3822 0.1331 0.4962 0.059(6) Uiso 1 1 calc R U . . .
H23C H 0.4187 0.1856 0.4519 0.059(6) Uiso 1 1 calc R U . . .
C24 C 0.3966(6) 0.2705(4) 0.5570(3) 0.0492(19) Uani 1 1 d . . . . .
H24A H 0.4546 0.2879 0.5352 0.059(6) Uiso 1 1 calc R U . . .
H24B H 0.4235 0.2365 0.5814 0.059(6) Uiso 1 1 calc R U . . .
H24C H 0.3652 0.3060 0.5782 0.059(6) Uiso 1 1 calc R U . . .
C25 C 0.2443(7) 0.2980(4) 0.4648(3) 0.056(2) Uani 1 1 d . . . . .
H25A H 0.3026 0.3154 0.4432 0.059(6) Uiso 1 1 calc R U . . .
H25B H 0.2126 0.3335 0.4859 0.059(6) Uiso 1 1 calc R U . . .
H25C H 0.1912 0.2789 0.4407 0.059(6) Uiso 1 1 calc R U . . .
C26 C -0.1880(5) 0.0078(3) 0.5649(3) 0.0337(14) Uani 1 1 d . . . . .
H26A H -0.2270 -0.0332 0.5697 0.059(6) Uiso 1 1 calc R U . . .
H26B H -0.1624 0.0108 0.5276 0.059(6) Uiso 1 1 calc R U . . .
H26C H -0.2344 0.0451 0.5725 0.059(6) Uiso 1 1 calc R U . . .
C27 C -0.1246(6) 0.0011(3) 0.6830(2) 0.0372(15) Uani 1 1 d . . . . .
H27A H -0.1762 0.0358 0.6900 0.059(6) Uiso 1 1 calc R U . . .
H27B H -0.0661 0.0051 0.7086 0.059(6) Uiso 1 1 calc R U . . .
H27C H -0.1581 -0.0418 0.6872 0.059(6) Uiso 1 1 calc R U . . .
C28 C 0.0153(5) -0.0608(3) 0.5975(3) 0.0319(13) Uani 1 1 d . . . . .
H28A H 0.0792 -0.0571 0.6194 0.059(6) Uiso 1 1 calc R U . . .
H28B H 0.0341 -0.0603 0.5591 0.059(6) Uiso 1 1 calc R U . . .
H28C H -0.0207 -0.1020 0.6061 0.059(6) Uiso 1 1 calc R U . . .


_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
Th1 C19 2.696(5) . ?
Th1 C17 2.701(5) . ?
Th1 C3 2.703(5) . ?
Th1 C20 2.705(5) . ?
Th1 C8 2.707(5) . ?
Th1 C18 2.709(5) . ?
Th1 C4 2.718(5) . ?
Th1 C22 2.719(5) . ?
Th1 C16 2.720(5) . ?
Th1 C2 2.723(5) . ?
Th1 C5 2.727(5) . ?
Th1 C21 2.732(5) . ?
Si1 C11 1.863(6) . ?
Si1 C9 1.864(6) . ?
Si1 C10 1.872(6) . ?
Si1 C1 1.894(5) . ?
Si2 C13 1.870(6) . ?
Si2 C12 1.870(6) . ?
Si2 C14 1.876(6) . ?
Si2 C4 1.893(5) . ?
Si3 C25 1.848(7) . ?
Si3 C23 1.858(6) . ?
Si3 C24 1.878(7) . ?
Si3 C15 1.892(5) . ?
Si4 C27 1.863(6) . ?
Si4 C28 1.864(6) . ?
Si4 C26 1.871(6) . ?
Si4 C18 1.886(5) . ?
C1 C8 1.403(7) . ?
C1 C2 1.429(7) . ?
C2 C3 1.428(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(7) . ?
C5 C6 1.416(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.412(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 C16 1.420(7) . ?
C15 C22 1.426(7) . ?
C16 C17 1.407(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.431(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.421(7) . ?
C19 C20 1.406(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.411(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
C19 Th1 C17 57.46(15) . . ?
C19 Th1 C3 146.74(15) . . ?
C17 Th1 C3 154.57(15) . . ?
C19 Th1 C20 30.17(16) . . ?
C17 Th1 C20 77.26(15) . . ?
C3 Th1 C20 121.52(16) . . ?
C19 Th1 C8 118.20(16) . . ?
C17 Th1 C8 96.76(15) . . ?
C3 Th1 C8 77.60(16) . . ?
C20 Th1 C8 144.20(16) . . ?
C19 Th1 C18 30.49(15) . . ?
C17 Th1 C18 30.67(15) . . ?
C3 Th1 C18 173.73(15) . . ?
C20 Th1 C18 57.95(16) . . ?
C8 Th1 C18 99.58(16) . . ?
C19 Th1 C4 117.33(15) . . ?
C17 Th1 C4 174.56(15) . . ?
C3 Th1 C4 30.18(15) . . ?
C20 Th1 C4 97.35(15) . . ?
C8 Th1 C4 87.20(15) . . ?
C18 Th1 C4 144.96(15) . . ?
C19 Th1 C22 78.22(16) . . ?
C17 Th1 C22 77.50(16) . . ?
C3 Th1 C22 97.72(16) . . ?
C20 Th1 C22 57.43(16) . . ?
C8 Th1 C22 156.50(16) . . ?
C18 Th1 C22 87.07(16) . . ?
C4 Th1 C22 100.29(15) . . ?
C19 Th1 C16 77.81(15) . . ?
C17 Th1 C16 30.10(15) . . ?
C3 Th1 C16 127.80(15) . . ?
C20 Th1 C16 84.93(15) . . ?
C8 Th1 C16 107.61(15) . . ?
C18 Th1 C16 58.31(15) . . ?
C4 Th1 C16 151.32(15) . . ?
C22 Th1 C16 57.00(16) . . ?
C19 Th1 C2 171.97(15) . . ?
C17 Th1 C2 127.15(15) . . ?
C3 Th1 C2 30.51(15) . . ?
C20 Th1 C2 151.30(16) . . ?
C8 Th1 C2 56.61(16) . . ?
C18 Th1 C2 150.69(15) . . ?
C4 Th1 C2 58.22(15) . . ?
C22 Th1 C2 108.71(16) . . ?
C16 Th1 C2 109.21(15) . . ?
C19 Th1 C5 96.11(16) . . ?
C17 Th1 C5 147.06(16) . . ?
C3 Th1 C5 56.68(16) . . ?
C20 Th1 C5 88.28(16) . . ?
C8 Th1 C5 77.85(15) . . ?
C18 Th1 C5 117.39(16) . . ?
C4 Th1 C5 30.41(15) . . ?
C22 Th1 C5 119.12(16) . . ?
C16 Th1 C5 173.20(16) . . ?
C2 Th1 C5 77.08(16) . . ?
C19 Th1 C21 57.40(16) . . ?
C17 Th1 C21 84.57(16) . . ?
C3 Th1 C21 103.81(16) . . ?
C20 Th1 C21 30.07(16) . . ?
C8 Th1 C21 173.61(16) . . ?
C18 Th1 C21 78.38(16) . . ?
C4 Th1 C21 91.09(15) . . ?
C22 Th1 C21 29.88(16) . . ?
C16 Th1 C21 76.59(16) . . ?
C2 Th1 C21 127.14(16) . . ?
C5 Th1 C21 97.63(16) . . ?
C11 Si1 C9 109.6(3) . . ?
C11 Si1 C10 108.9(3) . . ?
C9 Si1 C10 106.9(3) . . ?
C11 Si1 C1 110.9(3) . . ?
C9 Si1 C1 110.5(3) . . ?
C10 Si1 C1 109.9(2) . . ?
C13 Si2 C12 106.9(3) . . ?
C13 Si2 C14 108.8(3) . . ?
C12 Si2 C14 106.5(3) . . ?
C13 Si2 C4 110.6(3) . . ?
C12 Si2 C4 113.2(2) . . ?
C14 Si2 C4 110.7(2) . . ?
C25 Si3 C23 109.7(3) . . ?
C25 Si3 C24 109.4(4) . . ?
C23 Si3 C24 107.6(3) . . ?
C25 Si3 C15 107.7(3) . . ?
C23 Si3 C15 111.4(3) . . ?
C24 Si3 C15 111.0(3) . . ?
C27 Si4 C28 109.1(3) . . ?
C27 Si4 C26 108.4(3) . . ?
C28 Si4 C26 109.4(3) . . ?
C27 Si4 C18 110.9(3) . . ?
C28 Si4 C18 111.6(3) . . ?
C26 Si4 C18 107.4(3) . . ?
C8 C1 C2 130.8(5) . . ?
C8 C1 Si1 111.7(4) . . ?
C2 C1 Si1 117.5(4) . . ?
C8 C1 Th1 73.9(3) . . ?
C2 C1 Th1 74.4(3) . . ?
Si1 C1 Th1 131.9(2) . . ?
C1 C2 C3 136.8(5) . . ?
C1 C2 Th1 75.3(3) . . ?
C3 C2 Th1 73.9(3) . . ?
C1 C2 H2 111.6 . . ?
C3 C2 H2 111.6 . . ?
Th1 C2 H2 136.2 . . ?
C4 C3 C2 137.6(5) . . ?
C4 C3 Th1 75.5(3) . . ?
C2 C3 Th1 75.6(3) . . ?
C4 C3 H3 111.2 . . ?
C2 C3 H3 111.2 . . ?
Th1 C3 H3 133.7 . . ?
C3 C4 C5 130.4(5) . . ?
C3 C4 Si2 116.1(4) . . ?
C5 C4 Si2 113.4(4) . . ?
C3 C4 Th1 74.3(3) . . ?
C5 C4 Th1 75.1(3) . . ?
Si2 C4 Th1 126.8(2) . . ?
C6 C5 C4 136.6(5) . . ?
C6 C5 Th1 75.7(3) . . ?
C4 C5 Th1 74.5(3) . . ?
C6 C5 H5 111.7 . . ?
C4 C5 H5 111.7 . . ?
Th1 C5 H5 134.1 . . ?
C7 C6 C5 135.2(5) . . ?
C7 C6 Th1 74.7(3) . . ?
C5 C6 Th1 74.3(3) . . ?
C7 C6 H6 112.4 . . ?
C5 C6 H6 112.4 . . ?
Th1 C6 H6 134.6 . . ?
C8 C7 C6 135.0(5) . . ?
C8 C7 Th1 73.9(3) . . ?
C6 C7 Th1 75.5(3) . . ?
C8 C7 H7 112.5 . . ?
C6 C7 H7 112.5 . . ?
Th1 C7 H7 133.6 . . ?
C1 C8 C7 137.2(5) . . ?
C1 C8 Th1 76.2(3) . . ?
C7 C8 Th1 76.1(3) . . ?
C1 C8 H8 111.4 . . ?
C7 C8 H8 111.4 . . ?
Th1 C8 H8 131.1 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 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 . . ?
C16 C15 C22 131.5(5) . . ?
C16 C15 Si3 116.2(4) . . ?
C22 C15 Si3 112.3(4) . . ?
C16 C15 Th1 74.4(3) . . ?
C22 C15 Th1 74.3(3) . . ?
Si3 C15 Th1 132.2(2) . . ?
C17 C16 C15 136.7(5) . . ?
C17 C16 Th1 74.2(3) . . ?
C15 C16 Th1 75.4(3) . . ?
C17 C16 H16 111.6 . . ?
C15 C16 H16 111.6 . . ?
Th1 C16 H16 135.3 . . ?
C16 C17 C18 137.5(5) . . ?
C16 C17 Th1 75.7(3) . . ?
C18 C17 Th1 75.0(3) . . ?
C16 C17 H17 111.3 . . ?
C18 C17 H17 111.3 . . ?
Th1 C17 H17 134.2 . . ?
C19 C18 C17 130.9(5) . . ?
C19 C18 Si4 114.0(4) . . ?
C17 C18 Si4 115.0(4) . . ?
C19 C18 Th1 74.2(3) . . ?
C17 C18 Th1 74.3(3) . . ?
Si4 C18 Th1 132.7(2) . . ?
C20 C19 C18 136.2(5) . . ?
C20 C19 Th1 75.3(3) . . ?
C18 C19 Th1 75.3(3) . . ?
C20 C19 H19 111.9 . . ?
C18 C19 H19 111.9 . . ?
Th1 C19 H19 133.0 . . ?
C19 C20 C21 135.5(5) . . ?
C19 C20 Th1 74.6(3) . . ?
C21 C20 Th1 76.0(3) . . ?
C19 C20 H20 112.2 . . ?
C21 C20 H20 112.2 . . ?
Th1 C20 H20 132.1 . . ?
C22 C21 C20 135.5(5) . . ?
C22 C21 Th1 74.6(3) . . ?
C20 C21 Th1 73.9(3) . . ?
C22 C21 H21 112.3 . . ?
C20 C21 H21 112.3 . . ?
Th1 C21 H21 135.8 . . ?
C21 C22 C15 136.0(5) . . ?
C21 C22 Th1 75.6(3) . . ?
C15 C22 Th1 75.4(3) . . ?
C21 C22 H22 112.0 . . ?
C15 C22 H22 112.0 . . ?
Th1 C22 H22 132.0 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         7.418
_refine_diff_density_min         -2.804
_refine_diff_density_rms         0.166

_shelxl_version_number           2013-2

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

data_cait5
_database_code_depnum_ccdc_archive 'CCDC 1049925'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H48 Si4 U'
_chemical_formula_sum            'C28 H48 Si4 U'
_chemical_formula_weight         735.05

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.6598(12)
_cell_length_b                   20.3542(18)
_cell_length_c                   24.645(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6350.6(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    473(2)
_cell_measurement_reflns_used    9831
_cell_measurement_theta_min      2.165
_cell_measurement_theta_max      28.33

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    5.277
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5426
_exptl_absorpt_correction_T_max  0.8927
_exptl_absorpt_process_details   (sadabs)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      473(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Microfocus Source'
_diffrn_measurement_device_type  'Bruker Apex II Quazar'
_diffrn_measurement_method       'combined omega- and phi-scan'
_diffrn_detector_area_resol_mean 66
_diffrn_reflns_number            96294
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.653
_diffrn_reflns_theta_max         28.528
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7752
_reflns_number_gt                6419
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX II (Bruker, 2007)'
_computing_cell_refinement       'APEX II (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_molecular_graphics    'XPMA (Zsolnai, 1996), ORTEP (Farrugia, 1997)'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0477P)²+2.4261P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7752
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.66492(2) 0.14663(2) 0.34784(2) 0.01292(6) Uani 1 1 d . . . . .
Si1 Si 0.93359(8) 0.02883(5) 0.37769(4) 0.0204(2) Uani 1 1 d . . . . .
Si2 Si 0.70953(8) 0.29593(4) 0.23716(4) 0.0189(2) Uani 1 1 d . . . . .
Si3 Si 0.42604(8) 0.01154(5) 0.38685(4) 0.0196(2) Uani 1 1 d . . . . .
Si4 Si 0.80123(9) 0.23383(5) 0.48692(4) 0.0270(2) Uani 1 1 d . . . . .
C1 C 0.8422(3) 0.07652(17) 0.33129(14) 0.0167(7) Uani 1 1 d . . . . .
C2 C 0.8684(3) 0.14248(15) 0.31958(14) 0.0183(7) Uani 1 1 d . . . . .
H2 H 0.9327 0.1542 0.3351 0.018(4) Uiso 1 1 calc R U . . .
C3 C 0.8231(2) 0.19558(17) 0.29062(14) 0.0187(7) Uani 1 1 d . . . . .
H3 H 0.8645 0.2332 0.2935 0.018(4) Uiso 1 1 calc R U . . .
C4 C 0.7322(3) 0.20726(15) 0.25835(12) 0.0161(6) Uani 1 1 d . . . . .
C5 C 0.6514(3) 0.16356(17) 0.24114(14) 0.0179(7) Uani 1 1 d . . . . .
H5 H 0.6033 0.1843 0.2183 0.018(4) Uiso 1 1 calc R U . . .
C6 C 0.6246(3) 0.09700(16) 0.24942(13) 0.0191(7) Uani 1 1 d . . . . .
H6 H 0.5644 0.0847 0.2303 0.018(4) Uiso 1 1 calc R U . . .
C7 C 0.6675(3) 0.04480(16) 0.27976(14) 0.0180(7) Uani 1 1 d . . . . .
H7 H 0.6281 0.0064 0.2767 0.018(4) Uiso 1 1 calc R U . . .
C8 C 0.7565(3) 0.03720(15) 0.31383(13) 0.0173(7) Uani 1 1 d . . . . .
H8 H 0.7595 -0.0047 0.3287 0.018(4) Uiso 1 1 calc R U . . .
C9 C 0.8590(3) -0.0107(2) 0.43417(17) 0.0344(10) Uani 1 1 d . . . . .
H9A H 0.9071 -0.0350 0.4567 0.050(3) Uiso 1 1 calc R U . . .
H9B H 0.8070 -0.0401 0.4194 0.050(3) Uiso 1 1 calc R U . . .
H9C H 0.8247 0.0225 0.4554 0.050(3) Uiso 1 1 calc R U . . .
C10 C 0.9994(3) -0.03887(18) 0.33879(16) 0.0293(9) Uani 1 1 d . . . . .
H10A H 1.0369 -0.0669 0.3635 0.050(3) Uiso 1 1 calc R U . . .
H10B H 1.0481 -0.0203 0.3132 0.050(3) Uiso 1 1 calc R U . . .
H10C H 0.9469 -0.0640 0.3198 0.050(3) Uiso 1 1 calc R U . . .
C11 C 1.0379(3) 0.08316(19) 0.40707(16) 0.0317(9) Uani 1 1 d . . . . .
H11A H 1.0052 0.1193 0.4256 0.050(3) Uiso 1 1 calc R U . . .
H11B H 1.0821 0.0996 0.3785 0.050(3) Uiso 1 1 calc R U . . .
H11C H 1.0800 0.0585 0.4323 0.050(3) Uiso 1 1 calc R U . . .
C12 C 0.7726(4) 0.3157(2) 0.17043(17) 0.0367(10) Uani 1 1 d . . . . .
H12A H 0.7437 0.3560 0.1566 0.050(3) Uiso 1 1 calc R U . . .
H12B H 0.7589 0.2808 0.1452 0.050(3) Uiso 1 1 calc R U . . .
H12C H 0.8474 0.3205 0.1753 0.050(3) Uiso 1 1 calc R U . . .
C13 C 0.7637(3) 0.35446(16) 0.28837(18) 0.0297(9) Uani 1 1 d . . . . .
H13A H 0.8385 0.3479 0.2918 0.050(3) Uiso 1 1 calc R U . . .
H13B H 0.7303 0.3469 0.3228 0.050(3) Uiso 1 1 calc R U . . .
H13C H 0.7502 0.3987 0.2768 0.050(3) Uiso 1 1 calc R U . . .
C14 C 0.5645(3) 0.31281(17) 0.22795(15) 0.0239(8) Uani 1 1 d . . . . .
H14A H 0.5260 0.2952 0.2582 0.050(3) Uiso 1 1 calc R U . . .
H14B H 0.5404 0.2925 0.1950 0.050(3) Uiso 1 1 calc R U . . .
H14C H 0.5531 0.3594 0.2259 0.050(3) Uiso 1 1 calc R U . . .
C15 C 0.4976(3) 0.09218(15) 0.39532(13) 0.0160(6) Uani 1 1 d . . . . .
C16 C 0.5799(3) 0.09150(16) 0.43477(13) 0.0176(7) Uani 1 1 d . . . . .
H16 H 0.5851 0.0507 0.4515 0.018(4) Uiso 1 1 calc R U . . .
C17 C 0.6557(3) 0.13567(17) 0.45541(15) 0.0193(7) Uani 1 1 d . . . . .
H17 H 0.6970 0.1162 0.4821 0.018(4) Uiso 1 1 calc R U . . .
C18 C 0.6858(3) 0.20218(17) 0.44623(14) 0.0195(7) Uani 1 1 d . . . . .
C19 C 0.6413(3) 0.25104(16) 0.41172(14) 0.0209(7) Uani 1 1 d . . . . .
H19 H 0.6772 0.2907 0.4146 0.018(4) Uiso 1 1 calc R U . . .
C20 C 0.5575(3) 0.25515(16) 0.37445(14) 0.0212(7) Uani 1 1 d . . . . .
H20 H 0.5494 0.2971 0.3601 0.018(4) Uiso 1 1 calc R U . . .
C21 C 0.4827(3) 0.21006(18) 0.35371(13) 0.0200(7) Uani 1 1 d . . . . .
H21 H 0.4386 0.2293 0.3280 0.018(4) Uiso 1 1 calc R U . . .
C22 C 0.4582(3) 0.14334(16) 0.36225(15) 0.0195(7) Uani 1 1 d . . . . .
H22 H 0.4020 0.1295 0.3408 0.018(4) Uiso 1 1 calc R U . . .
C23 C 0.3174(3) 0.0090(2) 0.43781(18) 0.0337(9) Uani 1 1 d . . . . .
H23A H 0.2697 0.0448 0.4315 0.057(4) Uiso 1 1 calc R U . . .
H23B H 0.3466 0.0126 0.4736 0.057(4) Uiso 1 1 calc R U . . .
H23C H 0.2799 -0.0319 0.4346 0.057(4) Uiso 1 1 calc R U . . .
C24 C 0.3666(3) 0.0047(2) 0.31775(16) 0.0341(9) Uani 1 1 d . . . . .
H24A H 0.3359 -0.0381 0.3134 0.057(4) Uiso 1 1 calc R U . . .
H24B H 0.4205 0.0111 0.2909 0.057(4) Uiso 1 1 calc R U . . .
H24C H 0.3129 0.0376 0.3135 0.057(4) Uiso 1 1 calc R U . . .
C25 C 0.5156(3) -0.05991(19) 0.39877(18) 0.0347(9) Uani 1 1 d . . . . .
H25A H 0.5412 -0.0587 0.4354 0.057(4) Uiso 1 1 calc R U . . .
H25B H 0.5742 -0.0577 0.3741 0.057(4) Uiso 1 1 calc R U . . .
H25C H 0.4774 -0.1000 0.3929 0.057(4) Uiso 1 1 calc R U . . .
C26 C 0.8646(3) 0.1670(2) 0.52761(16) 0.0314(9) Uani 1 1 d . . . . .
H26A H 0.8893 0.1330 0.5037 0.057(4) Uiso 1 1 calc R U . . .
H26B H 0.8140 0.1489 0.5524 0.057(4) Uiso 1 1 calc R U . . .
H26C H 0.9232 0.1846 0.5476 0.057(4) Uiso 1 1 calc R U . . .
C27 C 0.9042(4) 0.2703(2) 0.44205(19) 0.0446(11) Uani 1 1 d . . . . .
H27A H 0.9593 0.2890 0.4639 0.057(4) Uiso 1 1 calc R U . . .
H27B H 0.8731 0.3039 0.4200 0.057(4) Uiso 1 1 calc R U . . .
H27C H 0.9333 0.2366 0.4192 0.057(4) Uiso 1 1 calc R U . . .
C28 C 0.7494(4) 0.2988(2) 0.5331(2) 0.0503(13) Uani 1 1 d . . . . .
H28A H 0.8056 0.3149 0.5556 0.057(4) Uiso 1 1 calc R U . . .
H28B H 0.6946 0.2807 0.5556 0.057(4) Uiso 1 1 calc R U . . .
H28C H 0.7211 0.3343 0.5120 0.057(4) Uiso 1 1 calc R U . . .


_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
U1 C22 2.642(4) . ?
U1 C3 2.645(3) . ?
U1 C8 2.647(3) . ?
U1 C16 2.647(3) . ?
U1 C21 2.648(3) . ?
U1 C5 2.658(3) . ?
U1 C19 2.662(3) . ?
U1 C15 2.662(3) . ?
U1 C17 2.663(4) . ?
U1 C7 2.667(3) . ?
U1 C4 2.667(3) . ?
U1 C2 2.669(4) . ?
Si1 C9 1.865(4) . ?
Si1 C11 1.868(4) . ?
Si1 C10 1.874(4) . ?
Si1 C1 1.895(3) . ?
Si2 C13 1.866(4) . ?
Si2 C12 1.872(4) . ?
Si2 C14 1.881(4) . ?
Si2 C4 1.901(3) . ?
Si3 C23 1.863(4) . ?
Si3 C24 1.867(4) . ?
Si3 C25 1.867(4) . ?
Si3 C15 1.886(3) . ?
Si4 C27 1.864(4) . ?
Si4 C28 1.865(4) . ?
Si4 C26 1.871(4) . ?
Si4 C18 1.886(4) . ?
C1 C2 1.413(4) . ?
C1 C8 1.415(5) . ?
C2 C3 1.416(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.419(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.421(5) . ?
C5 C6 1.411(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.414(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C22 1.413(5) . ?
C15 C16 1.426(4) . ?
C16 C17 1.410(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.425(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.425(5) . ?
C19 C20 1.406(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.415(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.409(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
C22 U1 C3 146.26(11) . . ?
C22 U1 C8 117.07(10) . . ?
C3 U1 C8 79.43(10) . . ?
C22 U1 C16 58.52(11) . . ?
C3 U1 C16 154.05(10) . . ?
C8 U1 C16 94.45(10) . . ?
C22 U1 C21 30.89(10) . . ?
C3 U1 C21 120.36(10) . . ?
C8 U1 C21 144.01(11) . . ?
C16 U1 C21 78.95(10) . . ?
C22 U1 C5 94.15(11) . . ?
C3 U1 C5 58.16(11) . . ?
C8 U1 C5 79.87(10) . . ?
C16 U1 C5 146.05(10) . . ?
C21 U1 C5 86.25(10) . . ?
C22 U1 C19 80.18(11) . . ?
C3 U1 C19 95.72(11) . . ?
C8 U1 C19 155.27(11) . . ?
C16 U1 C19 79.29(10) . . ?
C21 U1 C19 58.70(11) . . ?
C5 U1 C19 118.32(11) . . ?
C22 U1 C15 30.90(10) . . ?
C3 U1 C15 173.77(10) . . ?
C8 U1 C15 97.90(10) . . ?
C16 U1 C15 31.15(10) . . ?
C21 U1 C15 59.03(10) . . ?
C5 U1 C15 115.95(10) . . ?
C19 U1 C15 89.03(10) . . ?
C22 U1 C17 79.67(11) . . ?
C3 U1 C17 126.56(11) . . ?
C8 U1 C17 105.31(10) . . ?
C16 U1 C17 30.79(10) . . ?
C21 U1 C17 87.03(10) . . ?
C5 U1 C17 173.24(11) . . ?
C19 U1 C17 58.20(11) . . ?
C15 U1 C17 59.51(10) . . ?
C22 U1 C7 94.41(10) . . ?
C3 U1 C7 87.03(10) . . ?
C8 U1 C7 30.85(10) . . ?
C16 U1 C7 100.64(10) . . ?
C21 U1 C7 115.08(10) . . ?
C5 U1 C7 58.61(11) . . ?
C19 U1 C7 173.74(11) . . ?
C15 U1 C7 87.86(10) . . ?
C17 U1 C7 124.18(11) . . ?
C22 U1 C4 116.05(11) . . ?
C3 U1 C4 31.00(10) . . ?
C8 U1 C4 89.30(10) . . ?
C16 U1 C4 174.44(10) . . ?
C21 U1 C4 95.61(10) . . ?
C5 U1 C4 30.95(10) . . ?
C19 U1 C4 98.94(10) . . ?
C15 U1 C4 144.13(10) . . ?
C17 U1 C4 151.16(10) . . ?
C7 U1 C4 80.54(10) . . ?
C22 U1 C2 171.91(11) . . ?
C3 U1 C2 30.91(10) . . ?
C8 U1 C2 57.88(10) . . ?
C16 U1 C2 126.15(10) . . ?
C21 U1 C2 150.50(10) . . ?
C5 U1 C2 78.95(11) . . ?
C19 U1 C2 106.73(11) . . ?
C15 U1 C2 150.39(10) . . ?
C17 U1 C2 107.42(11) . . ?
C7 U1 C2 78.44(10) . . ?
C4 U1 C2 59.39(10) . . ?
C9 Si1 C11 108.9(2) . . ?
C9 Si1 C10 106.82(19) . . ?
C11 Si1 C10 108.63(19) . . ?
C9 Si1 C1 111.27(17) . . ?
C11 Si1 C1 111.24(17) . . ?
C10 Si1 C1 109.85(17) . . ?
C13 Si2 C12 107.5(2) . . ?
C13 Si2 C14 108.88(18) . . ?
C12 Si2 C14 105.72(18) . . ?
C13 Si2 C4 111.40(16) . . ?
C12 Si2 C4 112.42(16) . . ?
C14 Si2 C4 110.73(15) . . ?
C23 Si3 C24 108.4(2) . . ?
C23 Si3 C25 108.7(2) . . ?
C24 Si3 C25 109.28(19) . . ?
C23 Si3 C15 107.73(17) . . ?
C24 Si3 C15 111.03(16) . . ?
C25 Si3 C15 111.64(17) . . ?
C27 Si4 C28 109.0(2) . . ?
C27 Si4 C26 107.9(2) . . ?
C28 Si4 C26 109.9(2) . . ?
C27 Si4 C18 111.25(18) . . ?
C28 Si4 C18 107.11(19) . . ?
C26 Si4 C18 111.65(17) . . ?
C2 C1 C8 130.9(3) . . ?
C2 C1 Si1 117.8(3) . . ?
C8 C1 Si1 111.2(2) . . ?
C2 C1 U1 73.90(19) . . ?
C8 C1 U1 72.94(18) . . ?
Si1 C1 U1 133.61(17) . . ?
C1 C2 C3 137.2(3) . . ?
C1 C2 U1 75.5(2) . . ?
C3 C2 U1 73.58(19) . . ?
C1 C2 H2 111.4 . . ?
C3 C2 H2 111.4 . . ?
U1 C2 H2 136.8 . . ?
C2 C3 C4 137.6(3) . . ?
C2 C3 U1 75.5(2) . . ?
C4 C3 U1 75.37(18) . . ?
C2 C3 H3 111.2 . . ?
C4 C3 H3 111.2 . . ?
U1 C3 H3 134.0 . . ?
C3 C4 C5 130.3(3) . . ?
C3 C4 Si2 115.8(2) . . ?
C5 C4 Si2 113.8(2) . . ?
C3 C4 U1 73.64(18) . . ?
C5 C4 U1 74.17(19) . . ?
Si2 C4 U1 128.21(15) . . ?
C6 C5 C4 136.9(3) . . ?
C6 C5 U1 75.39(19) . . ?
C4 C5 U1 74.88(18) . . ?
C6 C5 H5 111.5 . . ?
C4 C5 H5 111.5 . . ?
U1 C5 H5 134.3 . . ?
C7 C6 C5 135.1(3) . . ?
C7 C6 U1 74.35(19) . . ?
C5 C6 U1 73.92(19) . . ?
C7 C6 H6 112.4 . . ?
C5 C6 H6 112.4 . . ?
U1 C6 H6 135.8 . . ?
C6 C7 C8 134.8(3) . . ?
C6 C7 U1 75.10(19) . . ?
C8 C7 U1 73.79(18) . . ?
C6 C7 H7 112.6 . . ?
C8 C7 H7 112.6 . . ?
U1 C7 H7 134.3 . . ?
C7 C8 C1 136.9(3) . . ?
C7 C8 U1 75.35(18) . . ?
C1 C8 U1 76.32(18) . . ?
C7 C8 H8 111.6 . . ?
C1 C8 H8 111.6 . . ?
U1 C8 H8 131.7 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 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 . . ?
C22 C15 C16 131.2(3) . . ?
C22 C15 Si3 114.1(2) . . ?
C16 C15 Si3 114.7(2) . . ?
C22 C15 U1 73.8(2) . . ?
C16 C15 U1 73.86(18) . . ?
Si3 C15 U1 134.09(15) . . ?
C17 C16 C15 137.5(3) . . ?
C17 C16 U1 75.2(2) . . ?
C15 C16 U1 74.99(18) . . ?
C17 C16 H16 111.2 . . ?
C15 C16 H16 111.2 . . ?
U1 C16 H16 135.2 . . ?
C16 C17 C18 137.0(3) . . ?
C16 C17 U1 73.99(19) . . ?
C18 C17 U1 75.6(2) . . ?
C16 C17 H17 111.5 . . ?
C18 C17 H17 111.5 . . ?
U1 C17 H17 135.7 . . ?
C17 C18 C19 130.7(3) . . ?
C17 C18 Si4 116.6(3) . . ?
C19 C18 Si4 112.7(3) . . ?
C17 C18 U1 73.57(19) . . ?
C19 C18 U1 73.51(19) . . ?
Si4 C18 U1 134.39(17) . . ?
C20 C19 C18 136.9(3) . . ?
C20 C19 U1 75.27(19) . . ?
C18 C19 U1 75.61(19) . . ?
C20 C19 H19 111.6 . . ?
C18 C19 H19 111.6 . . ?
U1 C19 H19 133.2 . . ?
C19 C20 C21 134.7(3) . . ?
C19 C20 U1 74.19(19) . . ?
C21 C20 U1 73.52(19) . . ?
C19 C20 H20 112.7 . . ?
C21 C20 H20 112.7 . . ?
U1 C20 H20 136.2 . . ?
C22 C21 C20 136.0(3) . . ?
C22 C21 U1 74.3(2) . . ?
C20 C21 U1 75.7(2) . . ?
C22 C21 H21 112.0 . . ?
C20 C21 H21 112.0 . . ?
U1 C21 H21 133.6 . . ?
C21 C22 C15 135.9(3) . . ?
C21 C22 U1 74.8(2) . . ?
C15 C22 U1 75.3(2) . . ?
C21 C22 H22 112.0 . . ?
C15 C22 H22 112.0 . . ?
U1 C22 H22 133.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         1.543
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.183

_shelxl_version_number           2013-2

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

data_cait28
_database_code_depnum_ccdc_archive 'CCDC 1049926'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H64 Si6 Th'
_chemical_formula_sum            'C34 H64 Si6 Th'
_chemical_formula_weight         873.43

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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   20.9990(12)
_cell_length_b                   25.1674(15)
_cell_length_c                   17.8458(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.3160(10)
_cell_angle_gamma                90
_cell_volume                     8594.7(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    960
_cell_measurement_theta_min      2.422
_cell_measurement_theta_max      28.12

_exptl_crystal_description       quader
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             3536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.657
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_T_max  0.7112
_exptl_absorpt_process_details   (sadabs)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Microfocus Source'
_diffrn_measurement_device_type  'Bruker Apex II Quazar'
_diffrn_measurement_method       'combined omega- and phi-scan'
_diffrn_detector_area_resol_mean 66
_diffrn_reflns_number            53050
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.337
_diffrn_reflns_theta_max         28.543
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10200
_reflns_number_gt                8299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX II (Bruker, 2007)'
_computing_cell_refinement       'APEX II (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_molecular_graphics    'XPMA (Zsolnai, 1996), ORTEP (Farrugia, 1997)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0218P)²+27.7193P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10200
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.0000 0.17440(2) 0.2500 0.02353(5) Uani 1 2 d S T P . .
Th2 Th 0.0000 -0.31013(2) 0.2500 0.02110(5) Uani 1 2 d S T P . .
Si1 Si 0.09820(7) 0.03899(5) 0.19085(9) 0.0468(3) Uani 1 1 d . . . . .
Si2 Si 0.16384(6) 0.13277(5) 0.48696(7) 0.0422(3) Uani 1 1 d . . . . .
Si3 Si 0.07602(6) 0.31121(4) 0.16076(7) 0.0375(3) Uani 1 1 d . . . . .
Si4 Si -0.08429(6) -0.44855(4) 0.09467(7) 0.0365(3) Uani 1 1 d . . . . .
Si5 Si 0.16316(5) -0.34354(5) 0.17094(7) 0.0353(3) Uani 1 1 d . . . . .
Si6 Si -0.11785(6) -0.17646(4) 0.10856(7) 0.0326(2) Uani 1 1 d . . . . .
C1 C 0.0967(2) 0.10814(15) 0.2305(2) 0.0317(8) Uani 1 1 d . . . . .
C2 C 0.11809(19) 0.11312(15) 0.3171(2) 0.0324(9) Uani 1 1 d . . . . .
H2 H 0.1279 0.0793 0.3430 0.037(5) Uiso 1 1 calc R U . . .
C3 C 0.12890(19) 0.15403(16) 0.3757(2) 0.0309(8) Uani 1 1 d . . . . .
C4 C 0.12230(18) 0.21029(15) 0.3665(2) 0.0292(8) Uani 1 1 d . . . . .
H4 H 0.1323 0.2274 0.4175 0.037(5) Uiso 1 1 calc R U . . .
C5 C 0.10485(17) 0.24733(14) 0.3015(2) 0.0265(8) Uani 1 1 d . . . . .
H5 H 0.1075 0.2828 0.3207 0.037(5) Uiso 1 1 calc R U . . .
C6 C 0.08443(18) 0.24546(14) 0.2152(2) 0.0276(8) Uani 1 1 d . . . . .
C7 C 0.07250(18) 0.20215(15) 0.1601(2) 0.0287(8) Uani 1 1 d . . . . .
H7 H 0.0573 0.2138 0.1048 0.037(5) Uiso 1 1 calc R U . . .
C8 C 0.07734(19) 0.14646(15) 0.1663(2) 0.0302(8) Uani 1 1 d . . . . .
H8 H 0.0643 0.1302 0.1140 0.037(5) Uiso 1 1 calc R U . . .
C9 C 0.1598(4) 0.0381(3) 0.1414(5) 0.121(3) Uani 1 1 d . . . . .
H9A H 0.2078 0.0410 0.1836 0.113(5) Uiso 1 1 calc R U . . .
H9B H 0.1499 0.0682 0.1033 0.113(5) Uiso 1 1 calc R U . . .
H9C H 0.1546 0.0048 0.1111 0.113(5) Uiso 1 1 calc R U . . .
C10 C 0.0112(4) 0.0210(2) 0.1104(5) 0.106(3) Uani 1 1 d . . . . .
H10A H -0.0023 0.0468 0.0654 0.113(5) Uiso 1 1 calc R U . . .
H10B H -0.0234 0.0213 0.1341 0.113(5) Uiso 1 1 calc R U . . .
H10C H 0.0134 -0.0146 0.0893 0.113(5) Uiso 1 1 calc R U . . .
C11 C 0.1248(5) -0.0113(2) 0.2719(5) 0.121(3) Uani 1 1 d . . . . .
H11A H 0.1283 -0.0459 0.2487 0.113(5) Uiso 1 1 calc R U . . .
H11B H 0.0900 -0.0133 0.2953 0.113(5) Uiso 1 1 calc R U . . .
H11C H 0.1703 -0.0017 0.3151 0.113(5) Uiso 1 1 calc R U . . .
C12 C 0.1876(3) 0.0607(2) 0.4979(3) 0.0674(16) Uani 1 1 d . . . . .
H12A H 0.2197 0.0536 0.4719 0.113(5) Uiso 1 1 calc R U . . .
H12B H 0.1452 0.0393 0.4712 0.113(5) Uiso 1 1 calc R U . . .
H12C H 0.2103 0.0515 0.5564 0.113(5) Uiso 1 1 calc R U . . .
C13 C 0.0998(3) 0.1468(2) 0.5328(3) 0.0572(13) Uani 1 1 d . . . . .
H13A H 0.1200 0.1362 0.5908 0.113(5) Uiso 1 1 calc R U . . .
H13B H 0.0568 0.1267 0.5030 0.113(5) Uiso 1 1 calc R U . . .
H13C H 0.0891 0.1849 0.5285 0.113(5) Uiso 1 1 calc R U . . .
C14 C 0.2466(2) 0.1694(2) 0.5478(3) 0.0602(14) Uani 1 1 d . . . . .
H14A H 0.2397 0.2074 0.5351 0.113(5) Uiso 1 1 calc R U . . .
H14B H 0.2840 0.1561 0.5335 0.113(5) Uiso 1 1 calc R U . . .
H14C H 0.2595 0.1640 0.6066 0.113(5) Uiso 1 1 calc R U . . .
C15 C 0.0931(3) 0.36857(18) 0.2325(3) 0.0693(17) Uani 1 1 d . . . . .
H15A H 0.0866 0.4018 0.2017 0.113(5) Uiso 1 1 calc R U . . .
H15B H 0.1412 0.3667 0.2744 0.113(5) Uiso 1 1 calc R U . . .
H15C H 0.0606 0.3674 0.2591 0.113(5) Uiso 1 1 calc R U . . .
C16 C -0.0119(3) 0.3200(2) 0.0752(3) 0.0580(14) Uani 1 1 d . . . . .
H16A H -0.0469 0.3243 0.0979 0.113(5) Uiso 1 1 calc R U . . .
H16B H -0.0233 0.2886 0.0395 0.113(5) Uiso 1 1 calc R U . . .
H16C H -0.0117 0.3516 0.0432 0.113(5) Uiso 1 1 calc R U . . .
C17 C 0.1428(3) 0.3099(2) 0.1172(4) 0.084(2) Uani 1 1 d . . . . .
H17A H 0.1403 0.3430 0.0871 0.113(5) Uiso 1 1 calc R U . . .
H17B H 0.1339 0.2796 0.0797 0.113(5) Uiso 1 1 calc R U . . .
H17C H 0.1895 0.3065 0.1620 0.113(5) Uiso 1 1 calc R U . . .
C21 C -0.04979(18) -0.37839(14) 0.1179(2) 0.0272(8) Uani 1 1 d . . . . .
C22 C 0.02266(19) -0.37082(15) 0.1367(2) 0.0289(8) Uani 1 1 d . . . . .
H22 H 0.0458 -0.4038 0.1408 0.030(5) Uiso 1 1 calc R U . . .
C23 C 0.06937(18) -0.32744(15) 0.1510(2) 0.0270(8) Uani 1 1 d . . . . .
C24 C 0.05850(19) -0.27190(15) 0.1513(2) 0.0283(8) Uani 1 1 d . . . . .
H24 H 0.1008 -0.2530 0.1636 0.030(5) Uiso 1 1 calc R U . . .
C25 C 0.00293(18) -0.23675(14) 0.1386(2) 0.0270(8) Uani 1 1 d . . . . .
H25 H 0.0173 -0.2007 0.1423 0.030(5) Uiso 1 1 calc R U . . .
C26 C -0.06896(18) -0.24113(14) 0.1216(2) 0.0253(7) Uani 1 1 d . . . . .
C27 C -0.11277(18) -0.28650(14) 0.1088(2) 0.0264(8) Uani 1 1 d . . . . .
H27 H -0.1593 -0.2770 0.0989 0.030(5) Uiso 1 1 calc R U . . .
C28 C -0.10441(18) -0.34188(14) 0.1070(2) 0.0273(8) Uani 1 1 d . . . . .
H28 H -0.1473 -0.3598 0.0951 0.030(5) Uiso 1 1 calc R U . . .
C29 C -0.0133(3) -0.49877(19) 0.1168(4) 0.0746(18) Uani 1 1 d . . . . .
H29A H 0.0184 -0.4974 0.1752 0.095(4) Uiso 1 1 calc R U . . .
H29B H 0.0128 -0.4910 0.0835 0.095(4) Uiso 1 1 calc R U . . .
H29C H -0.0339 -0.5343 0.1032 0.095(4) Uiso 1 1 calc R U . . .
C30 C -0.1438(3) -0.4522(2) -0.0168(3) 0.0675(16) Uani 1 1 d . . . . .
H30A H -0.1620 -0.4885 -0.0305 0.095(4) Uiso 1 1 calc R U . . .
H30B H -0.1178 -0.4428 -0.0497 0.095(4) Uiso 1 1 calc R U . . .
H30C H -0.1827 -0.4274 -0.0289 0.095(4) Uiso 1 1 calc R U . . .
C31 C -0.1366(3) -0.4669(2) 0.1537(4) 0.0671(15) Uani 1 1 d . . . . .
H31A H -0.1461 -0.5051 0.1484 0.095(4) Uiso 1 1 calc R U . . .
H31B H -0.1808 -0.4473 0.1318 0.095(4) Uiso 1 1 calc R U . . .
H31C H -0.1102 -0.4578 0.2118 0.095(4) Uiso 1 1 calc R U . . .
C32 C 0.1699(3) -0.4116(2) 0.1349(4) 0.0727(18) Uani 1 1 d . . . . .
H32A H 0.2173 -0.4174 0.1388 0.095(4) Uiso 1 1 calc R U . . .
H32B H 0.1363 -0.4157 0.0776 0.095(4) Uiso 1 1 calc R U . . .
H32C H 0.1597 -0.4377 0.1692 0.095(4) Uiso 1 1 calc R U . . .
C33 C 0.2241(2) -0.3358(2) 0.2806(3) 0.0511(12) Uani 1 1 d . . . . .
H33A H 0.2124 -0.3617 0.3139 0.095(4) Uiso 1 1 calc R U . . .
H33B H 0.2201 -0.2998 0.2990 0.095(4) Uiso 1 1 calc R U . . .
H33C H 0.2722 -0.3418 0.2868 0.095(4) Uiso 1 1 calc R U . . .
C34 C 0.1924(3) -0.2951(2) 0.1127(3) 0.0685(16) Uani 1 1 d . . . . .
H34A H 0.2393 -0.3047 0.1178 0.095(4) Uiso 1 1 calc R U . . .
H34B H 0.1936 -0.2593 0.1350 0.095(4) Uiso 1 1 calc R U . . .
H34C H 0.1598 -0.2956 0.0545 0.095(4) Uiso 1 1 calc R U . . .
C35 C -0.0606(2) -0.11862(17) 0.1138(3) 0.0521(12) Uani 1 1 d . . . . .
H35A H -0.0407 -0.1232 0.0732 0.095(4) Uiso 1 1 calc R U . . .
H35B H -0.0227 -0.1165 0.1690 0.095(4) Uiso 1 1 calc R U . . .
H35C H -0.0882 -0.0858 0.1020 0.095(4) Uiso 1 1 calc R U . . .
C36 C -0.1545(3) -0.16750(19) 0.1866(3) 0.0539(13) Uani 1 1 d . . . . .
H36A H -0.1820 -0.1347 0.1749 0.095(4) Uiso 1 1 calc R U . . .
H36B H -0.1162 -0.1653 0.2415 0.095(4) Uiso 1 1 calc R U . . .
H36C H -0.1845 -0.1978 0.1844 0.095(4) Uiso 1 1 calc R U . . .
C37 C -0.1912(3) -0.1759(2) 0.0046(3) 0.0729(18) Uani 1 1 d . . . . .
H37A H -0.2255 -0.2031 0.0020 0.095(4) Uiso 1 1 calc R U . . .
H37B H -0.1732 -0.1835 -0.0369 0.095(4) Uiso 1 1 calc R U . . .
H37C H -0.2136 -0.1409 -0.0060 0.095(4) Uiso 1 1 calc R U . . .


_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
Th1 C4 2.709(4) 2 ?
Th1 C4 2.709(4) . ?
Th1 C8 2.713(3) . ?
Th1 C8 2.713(3) 2 ?
Th1 C7 2.718(3) . ?
Th1 C7 2.718(3) 2 ?
Th1 C5 2.719(3) . ?
Th1 C5 2.719(3) 2 ?
Th1 C2 2.742(4) . ?
Th1 C2 2.742(4) 2 ?
Th1 C1 2.758(3) . ?
Th1 C1 2.758(3) 2 ?
Th2 C24 2.705(3) . ?
Th2 C24 2.705(3) 2 ?
Th2 C28 2.712(3) . ?
Th2 C28 2.712(3) 2 ?
Th2 C27 2.720(3) . ?
Th2 C27 2.720(3) 2 ?
Th2 C22 2.727(3) 2 ?
Th2 C22 2.727(3) . ?
Th2 C25 2.733(3) . ?
Th2 C25 2.733(3) 2 ?
Th2 C23 2.747(3) 2 ?
Th2 C23 2.747(3) . ?
Si1 C11 1.828(6) . ?
Si1 C9 1.842(5) . ?
Si1 C10 1.856(7) . ?
Si1 C1 1.884(4) . ?
Si2 C12 1.869(5) . ?
Si2 C14 1.869(5) . ?
Si2 C13 1.873(4) . ?
Si2 C3 1.889(4) . ?
Si3 C16 1.861(5) . ?
Si3 C17 1.863(5) . ?
Si3 C15 1.864(5) . ?
Si3 C6 1.890(4) . ?
Si4 C31 1.865(5) . ?
Si4 C30 1.866(5) . ?
Si4 C29 1.868(5) . ?
Si4 C21 1.889(4) . ?
Si5 C33 1.856(5) . ?
Si5 C32 1.855(5) . ?
Si5 C34 1.864(5) . ?
Si5 C23 1.896(4) . ?
Si6 C37 1.860(5) . ?
Si6 C36 1.861(5) . ?
Si6 C35 1.866(4) . ?
Si6 C26 1.887(4) . ?
C1 C8 1.422(5) . ?
C1 C2 1.427(5) . ?
C2 C3 1.417(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.426(5) . ?
C4 C5 1.413(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.420(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.419(5) . ?
C7 C8 1.406(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 . ?
C21 C28 1.419(5) . ?
C21 C22 1.429(5) . ?
C22 C23 1.419(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.417(5) . ?
C24 C25 1.406(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.416(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.425(5) . ?
C27 C28 1.407(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
C4 Th1 C4 141.04(16) 2 . ?
C4 Th1 C8 104.91(11) 2 . ?
C4 Th1 C8 85.16(11) . . ?
C4 Th1 C8 85.16(11) 2 2 ?
C4 Th1 C8 104.91(11) . 2 ?
C8 Th1 C8 149.95(15) . 2 ?
C4 Th1 C7 92.63(11) 2 . ?
C4 Th1 C7 77.45(11) . . ?
C8 Th1 C7 30.01(11) . . ?
C8 Th1 C7 177.57(11) 2 . ?
C4 Th1 C7 77.45(11) 2 2 ?
C4 Th1 C7 92.63(11) . 2 ?
C8 Th1 C7 177.57(11) . 2 ?
C8 Th1 C7 30.01(11) 2 2 ?
C7 Th1 C7 150.23(16) . 2 ?
C4 Th1 C5 114.47(11) 2 . ?
C4 Th1 C5 30.18(10) . . ?
C8 Th1 C5 77.07(11) . . ?
C8 Th1 C5 125.01(11) 2 . ?
C7 Th1 C5 56.90(11) . . ?
C7 Th1 C5 101.49(11) 2 . ?
C4 Th1 C5 30.18(10) 2 2 ?
C4 Th1 C5 114.47(11) . 2 ?
C8 Th1 C5 125.00(11) . 2 ?
C8 Th1 C5 77.07(11) 2 2 ?
C7 Th1 C5 101.49(11) . 2 ?
C7 Th1 C5 56.90(11) 2 2 ?
C5 Th1 C5 95.09(15) . 2 ?
C4 Th1 C2 157.53(11) 2 . ?
C4 Th1 C2 56.71(11) . . ?
C8 Th1 C2 57.03(11) . . ?
C8 Th1 C2 104.62(11) 2 . ?
C7 Th1 C2 77.10(11) . . ?
C7 Th1 C2 120.82(11) 2 . ?
C5 Th1 C2 76.78(11) . . ?
C5 Th1 C2 171.17(11) 2 . ?
C4 Th1 C2 56.71(12) 2 2 ?
C4 Th1 C2 157.53(11) . 2 ?
C8 Th1 C2 104.63(11) . 2 ?
C8 Th1 C2 57.03(11) 2 2 ?
C7 Th1 C2 120.82(11) . 2 ?
C7 Th1 C2 77.09(11) 2 2 ?
C5 Th1 C2 171.18(11) . 2 ?
C5 Th1 C2 76.78(11) 2 2 ?
C2 Th1 C2 111.54(16) . 2 ?
C4 Th1 C1 128.27(11) 2 . ?
C4 Th1 C1 77.52(11) . . ?
C8 Th1 C1 30.12(11) . . ?
C8 Th1 C1 123.47(11) 2 . ?
C7 Th1 C1 57.35(11) . . ?
C7 Th1 C1 148.23(11) 2 . ?
C5 Th1 C1 85.13(11) . . ?
C5 Th1 C1 154.29(11) 2 . ?
C2 Th1 C1 30.07(11) . . ?
C2 Th1 C1 100.67(11) 2 . ?
C4 Th1 C1 77.52(12) 2 2 ?
C4 Th1 C1 128.27(11) . 2 ?
C8 Th1 C1 123.47(11) . 2 ?
C8 Th1 C1 30.12(11) 2 2 ?
C7 Th1 C1 148.23(11) . 2 ?
C7 Th1 C1 57.35(11) 2 2 ?
C5 Th1 C1 154.29(11) . 2 ?
C5 Th1 C1 85.14(11) 2 2 ?
C2 Th1 C1 100.67(11) . 2 ?
C2 Th1 C1 30.07(11) 2 2 ?
C1 Th1 C1 105.60(16) . 2 ?
C24 Th2 C24 138.33(16) . 2 ?
C24 Th2 C28 84.25(11) . . ?
C24 Th2 C28 108.05(11) 2 . ?
C24 Th2 C28 108.05(11) . 2 ?
C24 Th2 C28 84.25(11) 2 2 ?
C28 Th2 C28 145.72(15) . 2 ?
C24 Th2 C27 76.96(11) . . ?
C24 Th2 C27 94.02(11) 2 . ?
C28 Th2 C27 30.02(11) . . ?
C28 Th2 C27 174.10(11) 2 . ?
C24 Th2 C27 94.02(11) . 2 ?
C24 Th2 C27 76.96(11) 2 2 ?
C28 Th2 C27 174.10(11) . 2 ?
C28 Th2 C27 30.02(11) 2 2 ?
C27 Th2 C27 154.74(15) . 2 ?
C24 Th2 C22 161.15(11) . 2 ?
C24 Th2 C22 56.77(11) 2 2 ?
C28 Th2 C22 102.27(11) . 2 ?
C28 Th2 C22 57.14(11) 2 2 ?
C27 Th2 C22 117.27(11) . 2 ?
C27 Th2 C22 77.68(11) 2 2 ?
C24 Th2 C22 56.77(11) . . ?
C24 Th2 C22 161.15(11) 2 . ?
C28 Th2 C22 57.14(11) . . ?
C28 Th2 C22 102.27(11) 2 . ?
C27 Th2 C22 77.68(11) . . ?
C27 Th2 C22 117.28(11) 2 . ?
C22 Th2 C22 111.88(16) 2 . ?
C24 Th2 C25 29.96(11) . . ?
C24 Th2 C25 112.68(11) 2 . ?
C28 Th2 C25 76.46(11) . . ?
C28 Th2 C25 129.23(10) 2 . ?
C27 Th2 C25 56.62(10) . . ?
C27 Th2 C25 104.76(10) 2 . ?
C22 Th2 C25 168.76(11) 2 . ?
C22 Th2 C25 77.06(11) . . ?
C24 Th2 C25 112.68(11) . 2 ?
C24 Th2 C25 29.97(11) 2 2 ?
C28 Th2 C25 129.23(10) . 2 ?
C28 Th2 C25 76.46(11) 2 2 ?
C27 Th2 C25 104.76(11) . 2 ?
C27 Th2 C25 56.62(10) 2 2 ?
C22 Th2 C25 77.06(11) 2 2 ?
C22 Th2 C25 168.76(11) . 2 ?
C25 Th2 C25 94.98(15) . 2 ?
C24 Th2 C23 167.93(11) . 2 ?
C24 Th2 C23 30.10(11) 2 2 ?
C28 Th2 C23 96.96(11) . 2 ?
C28 Th2 C23 77.61(11) 2 2 ?
C27 Th2 C23 98.08(11) . 2 ?
C27 Th2 C23 85.91(11) 2 2 ?
C22 Th2 C23 30.04(10) 2 2 ?
C22 Th2 C23 133.49(11) . 2 ?
C25 Th2 C23 138.72(11) . 2 ?
C25 Th2 C23 57.50(11) 2 2 ?
C24 Th2 C23 30.10(11) . . ?
C24 Th2 C23 167.93(11) 2 . ?
C28 Th2 C23 77.60(11) . . ?
C28 Th2 C23 96.96(11) 2 . ?
C27 Th2 C23 85.91(11) . . ?
C27 Th2 C23 98.08(11) 2 . ?
C22 Th2 C23 133.49(11) 2 . ?
C22 Th2 C23 30.04(10) . . ?
C25 Th2 C23 57.50(11) . . ?
C25 Th2 C23 138.72(11) 2 . ?
C23 Th2 C23 161.76(15) 2 . ?
C11 Si1 C9 108.9(4) . . ?
C11 Si1 C10 109.0(4) . . ?
C9 Si1 C10 106.8(4) . . ?
C11 Si1 C1 112.9(2) . . ?
C9 Si1 C1 108.3(2) . . ?
C10 Si1 C1 110.6(2) . . ?
C12 Si2 C14 105.9(3) . . ?
C12 Si2 C13 110.2(2) . . ?
C14 Si2 C13 108.4(2) . . ?
C12 Si2 C3 110.9(2) . . ?
C14 Si2 C3 109.6(2) . . ?
C13 Si2 C3 111.57(19) . . ?
C16 Si3 C17 108.8(3) . . ?
C16 Si3 C15 108.5(2) . . ?
C17 Si3 C15 109.6(3) . . ?
C16 Si3 C6 112.11(19) . . ?
C17 Si3 C6 105.8(2) . . ?
C15 Si3 C6 112.0(2) . . ?
C31 Si4 C30 107.4(3) . . ?
C31 Si4 C29 108.5(3) . . ?
C30 Si4 C29 108.5(3) . . ?
C31 Si4 C21 111.6(2) . . ?
C30 Si4 C21 108.0(2) . . ?
C29 Si4 C21 112.7(2) . . ?
C33 Si5 C32 110.2(3) . . ?
C33 Si5 C34 106.1(2) . . ?
C32 Si5 C34 108.7(3) . . ?
C33 Si5 C23 112.80(18) . . ?
C32 Si5 C23 110.8(2) . . ?
C34 Si5 C23 108.1(2) . . ?
C37 Si6 C36 108.5(3) . . ?
C37 Si6 C35 107.3(2) . . ?
C36 Si6 C35 108.9(2) . . ?
C37 Si6 C26 108.3(2) . . ?
C36 Si6 C26 112.56(18) . . ?
C35 Si6 C26 111.09(18) . . ?
C8 C1 C2 132.1(3) . . ?
C8 C1 Si1 111.6(3) . . ?
C2 C1 Si1 116.2(3) . . ?
C8 C1 Th1 73.2(2) . . ?
C2 C1 Th1 74.3(2) . . ?
Si1 C1 Th1 137.15(19) . . ?
C3 C2 C1 138.3(4) . . ?
C3 C2 Th1 75.8(2) . . ?
C1 C2 Th1 75.6(2) . . ?
C3 C2 H2 110.9 . . ?
C1 C2 H2 110.9 . . ?
Th1 C2 H2 133.9 . . ?
C2 C3 C4 131.2(3) . . ?
C2 C3 Si2 116.4(3) . . ?
C4 C3 Si2 112.3(3) . . ?
C2 C3 Th1 74.3(2) . . ?
C4 C3 Th1 72.9(2) . . ?
Si2 C3 Th1 137.15(17) . . ?
C5 C4 C3 136.9(3) . . ?
C5 C4 Th1 75.3(2) . . ?
C3 C4 Th1 76.9(2) . . ?
C5 C4 H4 111.6 . . ?
C3 C4 H4 111.6 . . ?
Th1 C4 H4 130.7 . . ?
C4 C5 C6 136.8(4) . . ?
C4 C5 Th1 74.5(2) . . ?
C6 C5 Th1 76.7(2) . . ?
C4 C5 H5 111.6 . . ?
C6 C5 H5 111.6 . . ?
Th1 C5 H5 132.5 . . ?
C5 C6 C7 131.7(3) . . ?
C5 C6 Si3 116.8(3) . . ?
C7 C6 Si3 111.4(3) . . ?
C5 C6 Th1 73.3(2) . . ?
C7 C6 Th1 73.25(19) . . ?
Si3 C6 Th1 138.54(17) . . ?
C8 C7 C6 136.5(3) . . ?
C8 C7 Th1 74.79(19) . . ?
C6 C7 Th1 76.8(2) . . ?
C8 C7 H7 111.8 . . ?
C6 C7 H7 111.8 . . ?
Th1 C7 H7 131.5 . . ?
C7 C8 C1 136.6(3) . . ?
C7 C8 Th1 75.20(19) . . ?
C1 C8 Th1 76.7(2) . . ?
C7 C8 H8 111.7 . . ?
C1 C8 H8 111.7 . . ?
Th1 C8 H8 131.0 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 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 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 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 . . ?
C28 C21 C22 131.9(3) . . ?
C28 C21 Si4 111.1(3) . . ?
C22 C21 Si4 116.8(3) . . ?
C28 C21 Th2 73.4(2) . . ?
C22 C21 Th2 73.9(2) . . ?
Si4 C21 Th2 138.40(17) . . ?
C23 C22 C21 137.3(3) . . ?
C23 C22 Th2 75.8(2) . . ?
C21 C22 Th2 75.8(2) . . ?
C23 C22 H22 111.3 . . ?
C21 C22 H22 111.3 . . ?
Th2 C22 H22 132.4 . . ?
C24 C23 C22 131.3(3) . . ?
C24 C23 Si5 111.5(3) . . ?
C22 C23 Si5 117.2(3) . . ?
C24 C23 Th2 73.31(19) . . ?
C22 C23 Th2 74.19(19) . . ?
Si5 C23 Th2 134.30(17) . . ?
C25 C24 C23 138.1(3) . . ?
C25 C24 Th2 76.1(2) . . ?
C23 C24 Th2 76.59(19) . . ?
C25 C24 H24 111.0 . . ?
C23 C24 H24 111.0 . . ?
Th2 C24 H24 131.3 . . ?
C24 C25 C26 136.6(3) . . ?
C24 C25 Th2 73.9(2) . . ?
C26 C25 Th2 76.2(2) . . ?
C24 C25 H25 111.7 . . ?
C26 C25 H25 111.7 . . ?
Th2 C25 H25 134.2 . . ?
C25 C26 C27 131.1(3) . . ?
C25 C26 Si6 115.9(3) . . ?
C27 C26 Si6 112.9(2) . . ?
C25 C26 Th2 73.9(2) . . ?
C27 C26 Th2 73.32(19) . . ?
Si6 C26 Th2 135.86(17) . . ?
C28 C27 C26 136.0(3) . . ?
C28 C27 Th2 74.65(19) . . ?
C26 C27 Th2 76.6(2) . . ?
C28 C27 H27 112.0 . . ?
C26 C27 H27 112.0 . . ?
Th2 C27 H27 131.6 . . ?
C27 C28 C21 137.7(3) . . ?
C27 C28 Th2 75.3(2) . . ?
C21 C28 Th2 76.5(2) . . ?
C27 C28 H28 111.1 . . ?
C21 C28 H28 111.1 . . ?
Th2 C28 H28 132.4 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_refine_diff_density_max         1.476
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.112

_shelxl_version_number           2013-2

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

data_cait32
_database_code_depnum_ccdc_archive 'CCDC 1049927'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H128 Si12 U2'
_chemical_formula_sum            'C68 H128 Si12 U2'
_chemical_formula_weight         1758.84

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.381(3)
_cell_length_b                   21.170(3)
_cell_length_c                   18.125(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.923(2)
_cell_angle_gamma                90
_cell_volume                     8536.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9413
_cell_measurement_theta_min      2.362
_cell_measurement_theta_max      26.29

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.991
_shelx_estimated_absorpt_T_min   0.502
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5024
_exptl_absorpt_correction_T_max  0.9244
_exptl_absorpt_process_details   (sadabs)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Microfocus Source'
_diffrn_measurement_device_type  'Bruker Apex II Quazar'
_diffrn_measurement_method       'combined omega- and phi-scan'
_diffrn_detector_area_resol_mean 66
_diffrn_reflns_number            140146
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.328
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17466
_reflns_number_gt                11618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX II (Bruker, 2007)'
_computing_cell_refinement       'APEX II (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_molecular_graphics    'XPMA (Zsolnai, 1996), ORTEP (Farrugia, 1997)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0255P)²+57.2472P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17466
_refine_ls_number_parameters     735
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.58408(2) 0.73537(2) 0.97107(2) 0.03394(7) Uani 1 1 d . . . . .
U2 U 0.09017(2) 0.76490(2) 0.60811(2) 0.03127(7) Uani 1 1 d . . . . .
Si1 Si 0.44632(11) 0.83721(12) 1.03745(13) 0.0539(6) Uani 1 1 d . . . . .
Si2 Si 0.43214(12) 0.61297(12) 0.89844(15) 0.0612(7) Uani 1 1 d . . . . .
Si3 Si 0.70416(14) 0.66171(16) 1.1863(2) 0.0908(10) Uani 1 1 d D . . . .
Si4 Si 0.67099(12) 0.59984(11) 0.86020(15) 0.0613(7) Uani 1 1 d D . . . .
Si5 Si 0.49444(12) 0.86797(12) 0.78433(14) 0.0593(6) Uani 1 1 d . . . . .
Si6 Si 0.69381(13) 0.90020(12) 1.02286(16) 0.0660(7) Uani 1 1 d D . . . .
Si7 Si 0.17809(10) 0.90618(10) 0.77856(12) 0.0468(5) Uani 1 1 d . . . . .
Si8 Si 0.20016(11) 0.60146(11) 0.64726(15) 0.0568(6) Uani 1 1 d . . . . .
Si9 Si -0.00055(10) 0.63967(11) 0.72553(12) 0.0497(5) Uani 1 1 d . . . . .
Si10 Si -0.06595(10) 0.88458(11) 0.55207(14) 0.0521(6) Uani 1 1 d . . . . .
Si11 Si -0.04638(11) 0.65891(12) 0.43012(14) 0.0586(6) Uani 1 1 d D . . . .
Si12 Si 0.20793(10) 0.84292(10) 0.48545(13) 0.0475(5) Uani 1 1 d D . . . .
C1 C 0.4996(3) 0.7699(3) 1.0374(4) 0.0384(15) Uani 1 1 d . . . . .
C2 C 0.4752(3) 0.7188(4) 0.9875(4) 0.0434(17) Uani 1 1 d . . . . .
H2 H 0.4353 0.7276 0.9560 0.045(9) Uiso 1 1 calc R U . . .
C3 C 0.4939(4) 0.6576(4) 0.9713(4) 0.0462(18) Uani 1 1 d . . . . .
C4 C 0.5478(4) 0.6238(3) 1.0047(5) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.5462 0.5830 0.9824 0.045(9) Uiso 1 1 calc R U . . .
C5 C 0.6030(4) 0.6345(4) 1.0619(5) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.6290 0.5992 1.0670 0.045(9) Uiso 1 1 calc R U . . .
C6 C 0.6305(3) 0.6828(4) 1.1136(4) 0.0485(19) Uani 1 1 d . . . . .
C7 C 0.6094(3) 0.7434(4) 1.1247(4) 0.0454(18) Uani 1 1 d . . . . .
H7 H 0.6388 0.7665 1.1632 0.045(9) Uiso 1 1 calc R U . . .
C8 C 0.5560(3) 0.7790(4) 1.0936(4) 0.0427(17) Uani 1 1 d . . . . .
H8 H 0.5591 0.8196 1.1166 0.045(9) Uiso 1 1 calc R U . . .
C9 C 0.6926(4) 0.7745(4) 0.9734(5) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.7292 0.7792 1.0144 0.047(9) Uiso 1 1 calc R U . . .
C10 C 0.6574(4) 0.8308(4) 0.9618(5) 0.0492(19) Uani 1 1 d . . . . .
C11 C 0.6009(4) 0.8455(4) 0.9080(5) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.5899 0.8879 0.9144 0.047(9) Uiso 1 1 calc R U . . .
C12 C 0.5559(4) 0.8157(4) 0.8475(4) 0.0462(18) Uani 1 1 d . . . . .
C13 C 0.5505(4) 0.7524(4) 0.8179(4) 0.0479(19) Uani 1 1 d . . . . .
H13 H 0.5131 0.7456 0.7790 0.047(9) Uiso 1 1 calc R U . . .
C14 C 0.5867(3) 0.6976(3) 0.8321(4) 0.0442(17) Uani 1 1 d . . . . .
H14 H 0.5673 0.6633 0.8003 0.047(9) Uiso 1 1 calc R U . . .
C15 C 0.6438(4) 0.6803(3) 0.8808(4) 0.0448(18) Uani 1 1 d . . . . .
C16 C 0.6872(3) 0.7139(4) 0.9402(4) 0.0459(18) Uani 1 1 d . . . . .
H16 H 0.7217 0.6888 0.9637 0.047(9) Uiso 1 1 calc R U . . .
C17 C 0.1640(3) 0.6712(3) 0.6785(4) 0.0400(16) Uani 1 1 d . . . . .
C18 C 0.1074(3) 0.6577(3) 0.6892(4) 0.0425(17) Uani 1 1 d . . . . .
H18 H 0.0960 0.6151 0.6760 0.040(8) Uiso 1 1 calc R U . . .
C19 C 0.0630(3) 0.6896(3) 0.7139(4) 0.0418(17) Uani 1 1 d . . . . .
C20 C 0.0592(3) 0.7542(3) 0.7374(4) 0.0419(17) Uani 1 1 d . . . . .
H20 H 0.0224 0.7621 0.7477 0.040(8) Uiso 1 1 calc R U . . .
C21 C 0.0956(3) 0.8085(3) 0.7491(4) 0.0395(16) Uani 1 1 d . . . . .
H21 H 0.0774 0.8432 0.7663 0.040(8) Uiso 1 1 calc R U . . .
C22 C 0.1522(3) 0.8246(3) 0.7421(4) 0.0389(16) Uani 1 1 d . . . . .
C23 C 0.1941(3) 0.7887(3) 0.7177(4) 0.0411(16) Uani 1 1 d . . . . .
H23 H 0.2287 0.8131 0.7195 0.040(8) Uiso 1 1 calc R U . . .
C24 C 0.1987(3) 0.7273(3) 0.6917(4) 0.0417(17) Uani 1 1 d . . . . .
H24 H 0.2352 0.7216 0.6796 0.040(8) Uiso 1 1 calc R U . . .
C25 C 0.0496(3) 0.8742(3) 0.5427(4) 0.0374(15) Uani 1 1 d . . . . .
H25 H 0.0466 0.9146 0.5640 0.044(10) Uiso 1 1 calc R U . . .
C26 C 0.1054(3) 0.8659(3) 0.5290(4) 0.0362(15) Uani 1 1 d . . . . .
H26 H 0.1298 0.9025 0.5429 0.040(8) Uiso 1 1 calc R U . . .
C27 C 0.1347(3) 0.8179(3) 0.5002(4) 0.0383(16) Uani 1 1 d . . . . .
C28 C 0.1158(3) 0.7556(3) 0.4739(4) 0.0418(17) Uani 1 1 d . . . . .
H28 H 0.1457 0.7337 0.4584 0.044(10) Uiso 1 1 calc R U . . .
C29 C 0.0647(3) 0.7183(4) 0.4652(4) 0.0445(18) Uani 1 1 d . . . . .
H29 H 0.0700 0.6769 0.4484 0.044(10) Uiso 1 1 calc R U . . .
C30 C 0.0068(3) 0.7258(3) 0.4746(4) 0.0432(17) Uani 1 1 d . . . . .
C31 C -0.0191(3) 0.7757(4) 0.5039(4) 0.0431(17) Uani 1 1 d . . . . .
H31 H -0.0585 0.7653 0.5045 0.044(10) Uiso 1 1 calc R U . . .
C32 C -0.0028(3) 0.8378(3) 0.5330(4) 0.0401(16) Uani 1 1 d . . . . .
C33 C 0.4402(5) 0.8465(6) 1.1358(6) 0.095(4) Uani 1 1 d . . . . .
H33A H 0.4802 0.8543 1.1725 0.18(2) Uiso 1 1 calc R U . . .
H33B H 0.4235 0.8079 1.1507 0.18(2) Uiso 1 1 calc R U . . .
H33C H 0.4138 0.8823 1.1366 0.18(2) Uiso 1 1 calc R U . . .
C34 C 0.4757(6) 0.9144(5) 1.0115(8) 0.108(4) Uani 1 1 d . . . . .
H34A H 0.4797 0.9113 0.9594 0.18(2) Uiso 1 1 calc R U . . .
H34B H 0.5150 0.9235 1.0490 0.18(2) Uiso 1 1 calc R U . . .
H34C H 0.4475 0.9484 1.0126 0.18(2) Uiso 1 1 calc R U . . .
C35 C 0.3700(5) 0.8238(6) 0.9697(7) 0.103(4) Uani 1 1 d . . . . .
H35A H 0.3723 0.8185 0.9170 0.18(2) Uiso 1 1 calc R U . . .
H35B H 0.3444 0.8601 0.9712 0.18(2) Uiso 1 1 calc R U . . .
H35C H 0.3528 0.7856 0.9851 0.18(2) Uiso 1 1 calc R U . . .
C36 C 0.3852(6) 0.6663(6) 0.8207(6) 0.114(5) Uani 1 1 d . . . . .
H36A H 0.4104 0.6852 0.7922 0.143(17) Uiso 1 1 calc R U . . .
H36B H 0.3678 0.6998 0.8444 0.143(17) Uiso 1 1 calc R U . . .
H36C H 0.3528 0.6418 0.7849 0.143(17) Uiso 1 1 calc R U . . .
C37 C 0.3841(5) 0.5777(6) 0.9515(6) 0.091(4) Uani 1 1 d . . . . .
H37A H 0.3513 0.5541 0.9152 0.143(17) Uiso 1 1 calc R U . . .
H37B H 0.3674 0.6112 0.9759 0.143(17) Uiso 1 1 calc R U . . .
H37C H 0.4082 0.5490 0.9915 0.143(17) Uiso 1 1 calc R U . . .
C38 C 0.4612(6) 0.5485(7) 0.8502(9) 0.144(7) Uani 1 1 d . . . . .
H38A H 0.4870 0.5664 0.8221 0.143(17) Uiso 1 1 calc R U . . .
H38B H 0.4274 0.5263 0.8137 0.143(17) Uiso 1 1 calc R U . . .
H38C H 0.4844 0.5187 0.8894 0.143(17) Uiso 1 1 calc R U . . .
C39 C 0.7603(7) 0.7261(7) 1.1881(11) 0.077(6) Uiso 0.5 1 d D . P A 1
H39A H 0.7990 0.7155 1.2261 0.080 Uiso 0.5 1 calc R U P A 1
H39B H 0.7457 0.7662 1.2025 0.080 Uiso 0.5 1 calc R U P A 1
H39C H 0.7654 0.7301 1.1366 0.080 Uiso 0.5 1 calc R U P A 1
C40 C 0.7041(11) 0.6492(9) 1.2865(8) 0.132(10) Uiso 0.5 1 d D . P A 1
H40A H 0.7448 0.6388 1.3192 0.080 Uiso 0.5 1 calc R U P A 1
H40B H 0.6769 0.6144 1.2879 0.080 Uiso 0.5 1 calc R U P A 1
H40C H 0.6904 0.6878 1.3058 0.080 Uiso 0.5 1 calc R U P A 1
C41 C 0.7355(9) 0.5895(6) 1.1535(12) 0.093(7) Uiso 0.5 1 d D . P A 1
H41A H 0.7741 0.5786 1.1916 0.080 Uiso 0.5 1 calc R U P A 1
H41B H 0.7415 0.5977 1.1031 0.080 Uiso 0.5 1 calc R U P A 1
H41C H 0.7074 0.5543 1.1485 0.080 Uiso 0.5 1 calc R U P A 1
C39X C 0.7440(11) 0.7276(10) 1.2494(13) 0.183(16) Uiso 0.5 1 d D . P A 2
H39D H 0.7816 0.7119 1.2856 0.080 Uiso 0.5 1 calc R U P A 2
H39E H 0.7184 0.7445 1.2787 0.080 Uiso 0.5 1 calc R U P A 2
H39F H 0.7528 0.7611 1.2172 0.080 Uiso 0.5 1 calc R U P A 2
C40X C 0.6795(9) 0.6067(8) 1.2529(10) 0.084(6) Uiso 0.5 1 d D . P A 2
H40D H 0.7148 0.5923 1.2946 0.080 Uiso 0.5 1 calc R U P A 2
H40E H 0.6588 0.5701 1.2233 0.080 Uiso 0.5 1 calc R U P A 2
H40F H 0.6521 0.6290 1.2753 0.080 Uiso 0.5 1 calc R U P A 2
C41X C 0.7598(8) 0.6175(8) 1.1532(13) 0.104(8) Uiso 0.5 1 d D . P A 2
H41D H 0.7960 0.6102 1.1972 0.080 Uiso 0.5 1 calc R U P A 2
H41E H 0.7703 0.6420 1.1133 0.080 Uiso 0.5 1 calc R U P A 2
H41F H 0.7426 0.5769 1.1314 0.080 Uiso 0.5 1 calc R U P A 2
C42 C 0.6186(7) 0.5479(7) 0.7924(8) 0.075(5) Uiso 0.5 1 d D . P B 1
H42A H 0.6388 0.5083 0.7877 0.080 Uiso 0.5 1 calc R U P B 1
H42B H 0.6042 0.5684 0.7415 0.080 Uiso 0.5 1 calc R U P B 1
H42C H 0.5844 0.5390 0.8112 0.080 Uiso 0.5 1 calc R U P B 1
C43 C 0.7062(7) 0.5551(8) 0.9517(7) 0.077(6) Uiso 0.5 1 d D . P B 1
H43A H 0.7341 0.5827 0.9894 0.080 Uiso 0.5 1 calc R U P B 1
H43B H 0.7282 0.5187 0.9407 0.080 Uiso 0.5 1 calc R U P B 1
H43C H 0.6749 0.5403 0.9731 0.080 Uiso 0.5 1 calc R U P B 1
C44 C 0.7342(6) 0.6180(8) 0.8210(8) 0.069(5) Uiso 0.5 1 d D . P B 1
H44A H 0.7629 0.6462 0.8569 0.080 Uiso 0.5 1 calc R U P B 1
H44B H 0.7184 0.6387 0.7704 0.080 Uiso 0.5 1 calc R U P B 1
H44C H 0.7546 0.5788 0.8151 0.080 Uiso 0.5 1 calc R U P B 1
C42X C 0.6340(7) 0.5857(9) 0.7537(6) 0.085(6) Uiso 0.5 1 d D . P B 2
H42D H 0.5903 0.5895 0.7418 0.080 Uiso 0.5 1 calc R U P B 2
H42E H 0.6440 0.5432 0.7402 0.080 Uiso 0.5 1 calc R U P B 2
H42F H 0.6484 0.6170 0.7237 0.080 Uiso 0.5 1 calc R U P B 2
C43X C 0.6444(8) 0.5334(8) 0.9087(10) 0.097(7) Uiso 0.5 1 d D . P B 2
H43D H 0.6011 0.5379 0.9005 0.080 Uiso 0.5 1 calc R U P B 2
H43E H 0.6659 0.5341 0.9644 0.080 Uiso 0.5 1 calc R U P B 2
H43F H 0.6521 0.4932 0.8867 0.080 Uiso 0.5 1 calc R U P B 2
C44X C 0.7518(5) 0.5905(10) 0.8782(10) 0.101(7) Uiso 0.5 1 d D . P B 2
H44D H 0.7604 0.5472 0.8657 0.080 Uiso 0.5 1 calc R U P B 2
H44E H 0.7730 0.5991 0.9330 0.080 Uiso 0.5 1 calc R U P B 2
H44F H 0.7654 0.6202 0.8457 0.080 Uiso 0.5 1 calc R U P B 2
C45 C 0.5080(7) 0.9527(5) 0.8172(7) 0.117(5) Uani 1 1 d . . . . .
H45A H 0.5482 0.9656 0.8172 0.143(17) Uiso 1 1 calc R U . . .
H45B H 0.5049 0.9566 0.8698 0.143(17) Uiso 1 1 calc R U . . .
H45C H 0.4778 0.9798 0.7818 0.143(17) Uiso 1 1 calc R U . . .
C46 C 0.4980(5) 0.8651(5) 0.6836(5) 0.085(3) Uani 1 1 d . . . . .
H46A H 0.5382 0.8779 0.6831 0.143(17) Uiso 1 1 calc R U . . .
H46B H 0.4680 0.8939 0.6509 0.143(17) Uiso 1 1 calc R U . . .
H46C H 0.4898 0.8220 0.6635 0.143(17) Uiso 1 1 calc R U . . .
C47 C 0.4186(5) 0.8429(7) 0.7827(8) 0.122(5) Uani 1 1 d . . . . .
H47A H 0.4156 0.8443 0.8354 0.143(17) Uiso 1 1 calc R U . . .
H47B H 0.4112 0.7997 0.7626 0.143(17) Uiso 1 1 calc R U . . .
H47C H 0.3886 0.8714 0.7493 0.143(17) Uiso 1 1 calc R U . . .
C48 C 0.7733(5) 0.8946(12) 1.0791(11) 0.119(9) Uiso 0.5 1 d D . P C 1
H48A H 0.7862 0.9340 1.1077 0.080 Uiso 0.5 1 calc R U P C 1
H48B H 0.7972 0.8874 1.0440 0.080 Uiso 0.5 1 calc R U P C 1
H48C H 0.7792 0.8594 1.1158 0.080 Uiso 0.5 1 calc R U P C 1
C49 C 0.6846(9) 0.9701(8) 0.9586(11) 0.111(8) Uiso 0.5 1 d D . P C 1
H49A H 0.7033 1.0070 0.9894 0.080 Uiso 0.5 1 calc R U P C 1
H49B H 0.6417 0.9783 0.9339 0.080 Uiso 0.5 1 calc R U P C 1
H49C H 0.7040 0.9620 0.9187 0.080 Uiso 0.5 1 calc R U P C 1
C50 C 0.6518(8) 0.9196(10) 1.0921(9) 0.093(7) Uiso 0.5 1 d D . P C 1
H50A H 0.6708 0.9559 1.1239 0.080 Uiso 0.5 1 calc R U P C 1
H50B H 0.6525 0.8831 1.1257 0.080 Uiso 0.5 1 calc R U P C 1
H50C H 0.6101 0.9300 1.0632 0.080 Uiso 0.5 1 calc R U P C 1
C48X C 0.7427(8) 0.8736(10) 1.1200(8) 0.104(8) Uiso 0.5 1 d D . P C 2
H48D H 0.7612 0.9104 1.1510 0.080 Uiso 0.5 1 calc R U P C 2
H48E H 0.7743 0.8457 1.1135 0.080 Uiso 0.5 1 calc R U P C 2
H48F H 0.7184 0.8506 1.1466 0.080 Uiso 0.5 1 calc R U P C 2
C49X C 0.7450(8) 0.9350(10) 0.9744(12) 0.125(10) Uiso 0.5 1 d D . P C 2
H49D H 0.7654 0.9717 1.0041 0.080 Uiso 0.5 1 calc R U P C 2
H49E H 0.7220 0.9483 0.9219 0.080 Uiso 0.5 1 calc R U P C 2
H49F H 0.7750 0.9035 0.9716 0.080 Uiso 0.5 1 calc R U P C 2
C50X C 0.6458(9) 0.9628(8) 1.0403(11) 0.103(8) Uiso 0.5 1 d D . P C 2
H50D H 0.6708 0.9957 1.0726 0.080 Uiso 0.5 1 calc R U P C 2
H50E H 0.6187 0.9451 1.0670 0.080 Uiso 0.5 1 calc R U P C 2
H50F H 0.6220 0.9811 0.9907 0.080 Uiso 0.5 1 calc R U P C 2
C51 C 0.1297(6) 0.9702(4) 0.7251(8) 0.122(6) Uani 1 1 d . . . . .
H51A H 0.1279 0.9686 0.6704 0.29(4) Uiso 1 1 calc R U . . .
H51B H 0.1462 1.0110 0.7472 0.29(4) Uiso 1 1 calc R U . . .
H51C H 0.0891 0.9652 0.7292 0.29(4) Uiso 1 1 calc R U . . .
C52 C 0.2552(6) 0.9234(6) 0.7734(11) 0.155(7) Uani 1 1 d . . . . .
H52A H 0.2547 0.9231 0.7191 0.29(4) Uiso 1 1 calc R U . . .
H52B H 0.2832 0.8910 0.8023 0.29(4) Uiso 1 1 calc R U . . .
H52C H 0.2683 0.9650 0.7962 0.29(4) Uiso 1 1 calc R U . . .
C53 C 0.1812(9) 0.9088(6) 0.8804(7) 0.192(10) Uani 1 1 d . . . . .
H53A H 0.2068 0.8745 0.9087 0.29(4) Uiso 1 1 calc R U . . .
H53B H 0.1406 0.9039 0.8844 0.29(4) Uiso 1 1 calc R U . . .
H53C H 0.1979 0.9495 0.9029 0.29(4) Uiso 1 1 calc R U . . .
C54 C 0.2587(5) 0.6267(5) 0.6022(7) 0.086(3) Uani 1 1 d . . . . .
H54A H 0.2767 0.5893 0.5865 0.17(2) Uiso 1 1 calc R U . . .
H54B H 0.2899 0.6510 0.6400 0.17(2) Uiso 1 1 calc R U . . .
H54C H 0.2400 0.6530 0.5567 0.17(2) Uiso 1 1 calc R U . . .
C55 C 0.2384(7) 0.5555(6) 0.7362(8) 0.132(6) Uani 1 1 d . . . . .
H55A H 0.2580 0.5185 0.7223 0.17(2) Uiso 1 1 calc R U . . .
H55B H 0.2087 0.5417 0.7610 0.17(2) Uiso 1 1 calc R U . . .
H55C H 0.2686 0.5821 0.7723 0.17(2) Uiso 1 1 calc R U . . .
C56 C 0.1450(5) 0.5518(5) 0.5758(8) 0.110(5) Uani 1 1 d . . . . .
H56A H 0.1658 0.5160 0.5610 0.17(2) Uiso 1 1 calc R U . . .
H56B H 0.1251 0.5770 0.5297 0.17(2) Uiso 1 1 calc R U . . .
H56C H 0.1149 0.5359 0.5988 0.17(2) Uiso 1 1 calc R U . . .
C57 C 0.0079(5) 0.6325(6) 0.8288(5) 0.090(4) Uani 1 1 d . . . . .
H57A H -0.0249 0.6067 0.8356 0.150(18) Uiso 1 1 calc R U . . .
H57B H 0.0066 0.6746 0.8507 0.150(18) Uiso 1 1 calc R U . . .
H57C H 0.0465 0.6124 0.8554 0.150(18) Uiso 1 1 calc R U . . .
C58 C -0.0004(7) 0.5593(5) 0.6844(8) 0.125(6) Uani 1 1 d . . . . .
H58A H -0.0050 0.5626 0.6290 0.150(18) Uiso 1 1 calc R U . . .
H58B H -0.0338 0.5347 0.6916 0.150(18) Uiso 1 1 calc R U . . .
H58C H 0.0377 0.5382 0.7110 0.150(18) Uiso 1 1 calc R U . . .
C59 C -0.0746(5) 0.6772(6) 0.6782(7) 0.112(5) Uani 1 1 d . . . . .
H59A H -0.0806 0.6816 0.6225 0.150(18) Uiso 1 1 calc R U . . .
H59B H -0.0756 0.7190 0.7009 0.150(18) Uiso 1 1 calc R U . . .
H59C H -0.1066 0.6508 0.6863 0.150(18) Uiso 1 1 calc R U . . .
C60 C -0.0412(5) 0.9302(7) 0.6433(7) 0.139(7) Uani 1 1 d . . . . .
H60A H -0.0261 0.9012 0.6871 0.143(17) Uiso 1 1 calc R U . . .
H60B H -0.0753 0.9541 0.6496 0.143(17) Uiso 1 1 calc R U . . .
H60C H -0.0092 0.9594 0.6416 0.143(17) Uiso 1 1 calc R U . . .
C61 C -0.0937(5) 0.9412(5) 0.4705(7) 0.087(3) Uani 1 1 d . . . . .
H61A H -0.1074 0.9179 0.4215 0.143(17) Uiso 1 1 calc R U . . .
H61B H -0.0611 0.9700 0.4695 0.143(17) Uiso 1 1 calc R U . . .
H61C H -0.1272 0.9656 0.4777 0.143(17) Uiso 1 1 calc R U . . .
C62 C -0.1302(5) 0.8332(5) 0.5544(8) 0.107(5) Uani 1 1 d . . . . .
H62A H -0.1438 0.8086 0.5064 0.143(17) Uiso 1 1 calc R U . . .
H62B H -0.1633 0.8596 0.5593 0.143(17) Uiso 1 1 calc R U . . .
H62C H -0.1173 0.8045 0.5989 0.143(17) Uiso 1 1 calc R U . . .
C63 C -0.0795(8) 0.6817(10) 0.3273(6) 0.090(7) Uiso 0.5 1 d D . P D 1
H63A H -0.1002 0.7223 0.3242 0.080 Uiso 0.5 1 calc R U P D 1
H63B H -0.1083 0.6493 0.3002 0.080 Uiso 0.5 1 calc R U P D 1
H63C H -0.0476 0.6854 0.3030 0.080 Uiso 0.5 1 calc R U P D 1
C64 C -0.0080(9) 0.5822(7) 0.4329(11) 0.102(8) Uiso 0.5 1 d D . P D 1
H64A H 0.0094 0.5686 0.4869 0.080 Uiso 0.5 1 calc R U P D 1
H64B H 0.0241 0.5867 0.4089 0.080 Uiso 0.5 1 calc R U P D 1
H64C H -0.0370 0.5506 0.4044 0.080 Uiso 0.5 1 calc R U P D 1
C65 C -0.1089(6) 0.6465(9) 0.4709(10) 0.082(6) Uiso 0.5 1 d D . P D 1
H65A H -0.0926 0.6352 0.5259 0.080 Uiso 0.5 1 calc R U P D 1
H65B H -0.1348 0.6123 0.4428 0.080 Uiso 0.5 1 calc R U P D 1
H65C H -0.1325 0.6855 0.4658 0.080 Uiso 0.5 1 calc R U P D 1
C63X C -0.0501(8) 0.6480(9) 0.3276(6) 0.082(6) Uiso 0.5 1 d D . P D 2
H63D H -0.0635 0.6874 0.2990 0.080 Uiso 0.5 1 calc R U P D 2
H63E H -0.0786 0.6141 0.3046 0.080 Uiso 0.5 1 calc R U P D 2
H63F H -0.0102 0.6368 0.3247 0.080 Uiso 0.5 1 calc R U P D 2
C64X C -0.0230(9) 0.5832(7) 0.4808(11) 0.107(8) Uiso 0.5 1 d D . P D 2
H64D H -0.0209 0.5878 0.5354 0.080 Uiso 0.5 1 calc R U P D 2
H64E H 0.0165 0.5713 0.4774 0.080 Uiso 0.5 1 calc R U P D 2
H64F H -0.0524 0.5504 0.4566 0.080 Uiso 0.5 1 calc R U P D 2
C65X C -0.1239(6) 0.6760(10) 0.4315(11) 0.094(7) Uiso 0.5 1 d D . P D 2
H65D H -0.1377 0.7159 0.4045 0.080 Uiso 0.5 1 calc R U P D 2
H65E H -0.1243 0.6792 0.4853 0.080 Uiso 0.5 1 calc R U P D 2
H65F H -0.1508 0.6418 0.4053 0.080 Uiso 0.5 1 calc R U P D 2
C66 C 0.1900(7) 0.9150(5) 0.4229(7) 0.058(4) Uiso 0.5 1 d D . P E 1
H66A H 0.1587 0.9049 0.3743 0.080 Uiso 0.5 1 calc R U P E 1
H66B H 0.2262 0.9293 0.4114 0.080 Uiso 0.5 1 calc R U P E 1
H66C H 0.1758 0.9485 0.4501 0.080 Uiso 0.5 1 calc R U P E 1
C67 C 0.2365(7) 0.7819(6) 0.4322(8) 0.068(5) Uiso 0.5 1 d D . P E 1
H67A H 0.2054 0.7720 0.3834 0.080 Uiso 0.5 1 calc R U P E 1
H67B H 0.2470 0.7437 0.4639 0.080 Uiso 0.5 1 calc R U P E 1
H67C H 0.2723 0.7980 0.4210 0.080 Uiso 0.5 1 calc R U P E 1
C68 C 0.2667(6) 0.8630(7) 0.5761(6) 0.064(5) Uiso 0.5 1 d D . P E 1
H68A H 0.3034 0.8756 0.5645 0.080 Uiso 0.5 1 calc R U P E 1
H68B H 0.2752 0.8261 0.6105 0.080 Uiso 0.5 1 calc R U P E 1
H68C H 0.2529 0.8980 0.6018 0.080 Uiso 0.5 1 calc R U P E 1
C66X C 0.2121(10) 0.9299(4) 0.4747(10) 0.108(8) Uiso 0.5 1 d D . P E 2
H66D H 0.2506 0.9411 0.4674 0.080 Uiso 0.5 1 calc R U P E 2
H66E H 0.2086 0.9507 0.5215 0.080 Uiso 0.5 1 calc R U P E 2
H66F H 0.1791 0.9439 0.4297 0.080 Uiso 0.5 1 calc R U P E 2
C67X C 0.2164(7) 0.8048(7) 0.3970(6) 0.060(4) Uiso 0.5 1 d D . P E 2
H67D H 0.2545 0.8181 0.3898 0.080 Uiso 0.5 1 calc R U P E 2
H67E H 0.1830 0.8175 0.3517 0.080 Uiso 0.5 1 calc R U P E 2
H67F H 0.2162 0.7588 0.4027 0.080 Uiso 0.5 1 calc R U P E 2
C68X C 0.2745(6) 0.8187(8) 0.5687(7) 0.076(6) Uiso 0.5 1 d D . P E 2
H68D H 0.3115 0.8326 0.5589 0.080 Uiso 0.5 1 calc R U P E 2
H68E H 0.2749 0.7727 0.5741 0.080 Uiso 0.5 1 calc R U P E 2
H68F H 0.2719 0.8383 0.6165 0.080 Uiso 0.5 1 calc R U P E 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
U1 C4 2.643(7) . ?
U1 C5 2.649(7) . ?
U1 C9 2.656(8) . ?
U1 C14 2.661(7) . ?
U1 C13 2.666(7) . ?
U1 C8 2.666(7) . ?
U1 C7 2.668(7) . ?
U1 C3 2.675(7) . ?
U1 C2 2.675(7) . ?
U1 C16 2.677(7) . ?
U1 C11 2.678(8) . ?
U1 C10 2.689(7) . ?
U2 C25 2.639(6) . ?
U2 C24 2.647(7) . ?
U2 C26 2.658(7) . ?
U2 C29 2.662(7) . ?
U2 C18 2.666(7) . ?
U2 C20 2.668(7) . ?
U2 C23 2.671(7) . ?
U2 C32 2.673(7) . ?
U2 C31 2.679(7) . ?
U2 C17 2.680(7) . ?
U2 C21 2.683(7) . ?
U2 C28 2.685(7) . ?
Si1 C33 1.842(9) . ?
Si1 C35 1.851(10) . ?
Si1 C34 1.887(11) . ?
Si1 C1 1.893(7) . ?
Si2 C37 1.847(10) . ?
Si2 C38 1.859(11) . ?
Si2 C36 1.874(12) . ?
Si2 C3 1.884(8) . ?
Si3 C40 1.835(10) . ?
Si3 C41X 1.846(10) . ?
Si3 C39X 1.862(11) . ?
Si3 C41 1.870(10) . ?
Si3 C39 1.885(10) . ?
Si3 C40X 1.891(10) . ?
Si3 C6 1.871(8) . ?
Si4 C42 1.815(10) . ?
Si4 C44X 1.826(10) . ?
Si4 C43X 1.865(10) . ?
Si4 C44 1.867(9) . ?
Si4 C43 1.868(10) . ?
Si4 C42X 1.880(10) . ?
Si4 C15 1.895(7) . ?
Si5 C47 1.844(12) . ?
Si5 C46 1.854(9) . ?
Si5 C45 1.885(11) . ?
Si5 C12 1.894(8) . ?
Si6 C50X 1.827(11) . ?
Si6 C48 1.828(11) . ?
Si6 C49X 1.843(11) . ?
Si6 C49 1.855(11) . ?
Si6 C50 1.862(11) . ?
Si6 C48X 1.868(11) . ?
Si6 C10 1.878(8) . ?
Si7 C53 1.826(12) . ?
Si7 C51 1.840(10) . ?
Si7 C52 1.870(14) . ?
Si7 C22 1.881(7) . ?
Si8 C56 1.850(11) . ?
Si8 C55 1.859(12) . ?
Si8 C17 1.874(7) . ?
Si8 C54 1.873(11) . ?
Si9 C57 1.827(9) . ?
Si9 C59 1.857(12) . ?
Si9 C58 1.857(11) . ?
Si9 C19 1.888(7) . ?
Si10 C60 1.847(12) . ?
Si10 C61 1.858(9) . ?
Si10 C62 1.866(10) . ?
Si10 C32 1.895(7) . ?
Si11 C64X 1.844(10) . ?
Si11 C63 1.848(10) . ?
Si11 C63X 1.848(10) . ?
Si11 C64 1.849(10) . ?
Si11 C65 1.849(10) . ?
Si11 C65X 1.857(10) . ?
Si11 C30 1.893(7) . ?
Si12 C68 1.839(9) . ?
Si12 C67 1.856(9) . ?
Si12 C66X 1.857(9) . ?
Si12 C67X 1.859(9) . ?
Si12 C66 1.870(9) . ?
Si12 C68X 1.875(9) . ?
Si12 C27 1.890(7) . ?
C1 C8 1.409(10) . ?
C1 C2 1.413(10) . ?
C2 C3 1.426(10) . ?
C3 C4 1.412(11) . ?
C4 C5 1.404(11) . ?
C5 C6 1.402(11) . ?
C6 C7 1.412(10) . ?
C7 C8 1.418(10) . ?
C9 C16 1.406(10) . ?
C9 C10 1.426(11) . ?
C10 C11 1.415(11) . ?
C11 C12 1.414(11) . ?
C12 C13 1.434(10) . ?
C13 C14 1.414(10) . ?
C14 C15 1.402(10) . ?
C15 C16 1.424(10) . ?
C17 C24 1.417(10) . ?
C17 C18 1.424(10) . ?
C18 C19 1.420(10) . ?
C19 C20 1.444(10) . ?
C20 C21 1.408(10) . ?
C21 C22 1.410(10) . ?
C22 C23 1.413(10) . ?
C23 C24 1.399(10) . ?
C25 C26 1.411(9) . ?
C25 C32 1.413(10) . ?
C26 C27 1.413(9) . ?
C27 C28 1.425(10) . ?
C28 C29 1.401(10) . ?
C29 C30 1.424(10) . ?
C30 C31 1.401(10) . ?
C31 C32 1.423(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 U1 C5 30.8(3) . . ?
C4 U1 C9 130.4(3) . . ?
C5 U1 C9 105.4(3) . . ?
C4 U1 C14 93.0(2) . . ?
C5 U1 C14 107.3(2) . . ?
C9 U1 C14 79.0(2) . . ?
C4 U1 C13 110.3(3) . . ?
C5 U1 C13 134.0(3) . . ?
C9 U1 C13 87.1(3) . . ?
C14 U1 C13 30.8(2) . . ?
C4 U1 C8 86.5(2) . . ?
C5 U1 C8 78.4(2) . . ?
C9 U1 C8 110.9(2) . . ?
C14 U1 C8 167.3(2) . . ?
C13 U1 C8 138.7(2) . . ?
C4 U1 C7 78.5(2) . . ?
C5 U1 C7 57.4(2) . . ?
C9 U1 C7 93.4(2) . . ?
C14 U1 C7 160.8(2) . . ?
C13 U1 C7 167.8(2) . . ?
C8 U1 C7 30.8(2) . . ?
C4 U1 C3 30.8(2) . . ?
C5 U1 C3 59.0(3) . . ?
C9 U1 C3 160.2(2) . . ?
C14 U1 C3 93.7(2) . . ?
C13 U1 C3 96.0(2) . . ?
C8 U1 C3 79.4(2) . . ?
C7 U1 C3 87.7(2) . . ?
C4 U1 C2 58.2(2) . . ?
C5 U1 C2 78.9(2) . . ?
C9 U1 C2 167.3(2) . . ?
C14 U1 C2 111.5(2) . . ?
C13 U1 C2 98.5(2) . . ?
C8 U1 C2 57.8(2) . . ?
C7 U1 C2 78.8(2) . . ?
C3 U1 C2 30.9(2) . . ?
C4 U1 C16 105.7(2) . . ?
C5 U1 C16 90.2(2) . . ?
C9 U1 C16 30.6(2) . . ?
C14 U1 C16 57.8(2) . . ?
C13 U1 C16 78.5(2) . . ?
C8 U1 C16 134.5(2) . . ?
C7 U1 C16 107.7(2) . . ?
C3 U1 C16 131.0(2) . . ?
C2 U1 C16 161.8(2) . . ?
C4 U1 C11 167.4(3) . . ?
C5 U1 C11 161.5(3) . . ?
C9 U1 C11 58.0(3) . . ?
C14 U1 C11 79.0(2) . . ?
C13 U1 C11 58.2(2) . . ?
C8 U1 C11 99.2(2) . . ?
C7 U1 C11 112.1(2) . . ?
C3 U1 C11 139.1(3) . . ?
C2 U1 C11 115.5(2) . . ?
C16 U1 C11 78.4(2) . . ?
C4 U1 C10 160.4(3) . . ?
C5 U1 C10 131.1(3) . . ?
C9 U1 C10 30.9(2) . . ?
C14 U1 C10 88.0(2) . . ?
C13 U1 C10 79.8(3) . . ?
C8 U1 C10 96.7(2) . . ?
C7 U1 C10 94.4(2) . . ?
C3 U1 C10 168.7(3) . . ?
C2 U1 C10 138.8(2) . . ?
C16 U1 C10 58.8(2) . . ?
C11 U1 C10 30.6(2) . . ?
C25 U2 C24 132.0(2) . . ?
C25 U2 C26 30.9(2) . . ?
C24 U2 C26 106.7(2) . . ?
C25 U2 C29 86.9(2) . . ?
C24 U2 C29 109.5(2) . . ?
C26 U2 C29 78.5(2) . . ?
C25 U2 C18 165.1(2) . . ?
C24 U2 C18 58.2(2) . . ?
C26 U2 C18 163.6(2) . . ?
C29 U2 C18 99.9(2) . . ?
C25 U2 C20 108.2(2) . . ?
C24 U2 C20 86.8(2) . . ?
C26 U2 C20 131.3(2) . . ?
C29 U2 C20 141.6(2) . . ?
C18 U2 C20 58.6(2) . . ?
C25 U2 C23 106.7(2) . . ?
C24 U2 C23 30.5(2) . . ?
C26 U2 C23 90.4(2) . . ?
C29 U2 C23 132.4(2) . . ?
C18 U2 C23 78.6(2) . . ?
C20 U2 C23 78.1(2) . . ?
C25 U2 C32 30.8(2) . . ?
C24 U2 C32 162.2(2) . . ?
C26 U2 C32 58.9(2) . . ?
C29 U2 C32 79.3(2) . . ?
C18 U2 C32 137.2(2) . . ?
C20 U2 C32 95.6(2) . . ?
C23 U2 C32 132.9(2) . . ?
C25 U2 C31 58.4(2) . . ?
C24 U2 C31 165.4(2) . . ?
C26 U2 C31 78.9(2) . . ?
C29 U2 C31 57.7(2) . . ?
C18 U2 C31 114.3(2) . . ?
C20 U2 C31 99.7(2) . . ?
C23 U2 C31 163.7(2) . . ?
C32 U2 C31 30.8(2) . . ?
C25 U2 C17 162.2(2) . . ?
C24 U2 C17 30.8(2) . . ?
C26 U2 C17 132.7(2) . . ?
C29 U2 C17 96.2(2) . . ?
C18 U2 C17 30.9(2) . . ?
C20 U2 C17 80.1(2) . . ?
C23 U2 C17 58.7(2) . . ?
C32 U2 C17 166.8(2) . . ?
C31 U2 C17 137.2(2) . . ?
C25 U2 C21 91.8(2) . . ?
C24 U2 C21 78.6(2) . . ?
C26 U2 C21 105.2(2) . . ?
C29 U2 C21 170.1(2) . . ?
C18 U2 C21 79.2(2) . . ?
C20 U2 C21 30.5(2) . . ?
C23 U2 C21 57.4(2) . . ?
C32 U2 C21 94.6(2) . . ?
C31 U2 C21 113.4(2) . . ?
C17 U2 C21 88.0(2) . . ?
C25 U2 C28 78.9(2) . . ?
C24 U2 C28 93.1(2) . . ?
C26 U2 C28 57.8(2) . . ?
C29 U2 C28 30.4(2) . . ?
C18 U2 C28 113.5(2) . . ?
C20 U2 C28 170.5(2) . . ?
C23 U2 C28 106.4(2) . . ?
C32 U2 C28 87.4(2) . . ?
C31 U2 C28 78.4(2) . . ?
C17 U2 C28 94.9(2) . . ?
C21 U2 C28 158.4(2) . . ?
C33 Si1 C35 108.2(6) . . ?
C33 Si1 C34 106.9(6) . . ?
C35 Si1 C34 108.5(6) . . ?
C33 Si1 C1 109.1(4) . . ?
C35 Si1 C1 112.6(4) . . ?
C34 Si1 C1 111.2(4) . . ?
C37 Si2 C38 108.4(6) . . ?
C37 Si2 C36 109.0(6) . . ?
C38 Si2 C36 107.7(7) . . ?
C37 Si2 C3 107.2(4) . . ?
C38 Si2 C3 112.7(5) . . ?
C36 Si2 C3 111.7(4) . . ?
C41X Si3 C39X 108.1(6) . . ?
C40 Si3 C41 108.5(6) . . ?
C40 Si3 C39 107.4(5) . . ?
C41 Si3 C39 104.9(5) . . ?
C41X Si3 C40X 106.2(5) . . ?
C39X Si3 C40X 105.3(6) . . ?
C40 Si3 C6 116.7(9) . . ?
C41X Si3 C6 118.6(8) . . ?
C39X Si3 C6 115.6(10) . . ?
C41 Si3 C6 109.6(8) . . ?
C39 Si3 C6 108.9(7) . . ?
C40X Si3 C6 101.6(7) . . ?
C44X Si4 C43X 108.1(5) . . ?
C42 Si4 C44 108.4(5) . . ?
C42 Si4 C43 108.4(5) . . ?
C44 Si4 C43 105.0(5) . . ?
C44X Si4 C42X 106.9(5) . . ?
C43X Si4 C42X 104.4(5) . . ?
C42 Si4 C15 118.7(7) . . ?
C44X Si4 C15 116.9(8) . . ?
C43X Si4 C15 113.9(7) . . ?
C44 Si4 C15 104.0(6) . . ?
C43 Si4 C15 111.4(6) . . ?
C42X Si4 C15 105.6(7) . . ?
C47 Si5 C46 108.0(6) . . ?
C47 Si5 C45 110.2(7) . . ?
C46 Si5 C45 106.8(5) . . ?
C47 Si5 C12 112.9(5) . . ?
C46 Si5 C12 108.7(4) . . ?
C45 Si5 C12 110.0(5) . . ?
C50X Si6 C49X 108.5(6) . . ?
C48 Si6 C49 107.6(6) . . ?
C48 Si6 C50 107.2(6) . . ?
C49 Si6 C50 105.3(5) . . ?
C50X Si6 C48X 106.6(5) . . ?
C49X Si6 C48X 105.7(6) . . ?
C50X Si6 C10 118.6(8) . . ?
C48 Si6 C10 118.5(8) . . ?
C49X Si6 C10 106.0(8) . . ?
C49 Si6 C10 108.1(8) . . ?
C50 Si6 C10 109.4(7) . . ?
C48X Si6 C10 110.8(8) . . ?
C53 Si7 C51 109.6(8) . . ?
C53 Si7 C52 107.8(8) . . ?
C51 Si7 C52 106.1(7) . . ?
C53 Si7 C22 107.0(4) . . ?
C51 Si7 C22 114.4(4) . . ?
C52 Si7 C22 111.8(5) . . ?
C56 Si8 C55 110.8(7) . . ?
C56 Si8 C17 112.2(4) . . ?
C55 Si8 C17 106.9(5) . . ?
C56 Si8 C54 107.6(5) . . ?
C55 Si8 C54 107.8(6) . . ?
C17 Si8 C54 111.4(4) . . ?
C57 Si9 C59 107.4(6) . . ?
C57 Si9 C58 108.8(6) . . ?
C59 Si9 C58 108.8(7) . . ?
C57 Si9 C19 108.7(4) . . ?
C59 Si9 C19 111.3(4) . . ?
C58 Si9 C19 111.7(4) . . ?
C60 Si10 C61 108.1(6) . . ?
C60 Si10 C62 108.4(7) . . ?
C61 Si10 C62 107.9(5) . . ?
C60 Si10 C32 112.9(4) . . ?
C61 Si10 C32 107.0(4) . . ?
C62 Si10 C32 112.2(4) . . ?
C64X Si11 C63X 107.9(5) . . ?
C63 Si11 C64 107.8(5) . . ?
C63 Si11 C65 107.6(5) . . ?
C64 Si11 C65 107.6(5) . . ?
C64X Si11 C65X 107.6(5) . . ?
C63X Si11 C65X 107.1(5) . . ?
C64X Si11 C30 112.5(8) . . ?
C63 Si11 C30 104.5(7) . . ?
C63X Si11 C30 110.1(7) . . ?
C64 Si11 C30 113.3(7) . . ?
C65 Si11 C30 115.6(7) . . ?
C65X Si11 C30 111.4(7) . . ?
C68 Si12 C67 109.6(5) . . ?
C66X Si12 C67X 108.5(5) . . ?
C68 Si12 C66 108.6(5) . . ?
C67 Si12 C66 107.5(5) . . ?
C66X Si12 C68X 107.3(5) . . ?
C67X Si12 C68X 107.0(5) . . ?
C68 Si12 C27 113.5(6) . . ?
C67 Si12 C27 111.5(6) . . ?
C66X Si12 C27 111.8(8) . . ?
C67X Si12 C27 110.0(6) . . ?
C66 Si12 C27 105.7(6) . . ?
C68X Si12 C27 111.9(6) . . ?
C8 C1 C2 132.1(7) . . ?
C8 C1 Si1 111.5(5) . . ?
C2 C1 Si1 116.1(5) . . ?
C8 C1 U1 73.1(4) . . ?
C2 C1 U1 73.4(4) . . ?
Si1 C1 U1 140.6(3) . . ?
C1 C2 C3 137.6(7) . . ?
C1 C2 U1 76.1(4) . . ?
C3 C2 U1 74.5(4) . . ?
C4 C3 C2 131.4(7) . . ?
C4 C3 Si2 115.9(6) . . ?
C2 C3 Si2 112.4(6) . . ?
C4 C3 U1 73.3(4) . . ?
C2 C3 U1 74.5(4) . . ?
Si2 C3 U1 137.9(4) . . ?
C5 C4 C3 137.0(7) . . ?
C5 C4 U1 74.9(4) . . ?
C3 C4 U1 75.9(4) . . ?
C6 C5 C4 137.7(8) . . ?
C6 C5 U1 77.4(4) . . ?
C4 C5 U1 74.4(4) . . ?
C5 C6 C7 130.5(7) . . ?
C5 C6 Si3 115.5(6) . . ?
C7 C6 Si3 113.7(6) . . ?
C5 C6 U1 72.3(4) . . ?
C7 C6 U1 73.0(4) . . ?
Si3 C6 U1 141.3(4) . . ?
C6 C7 C8 136.9(7) . . ?
C6 C7 U1 76.6(4) . . ?
C8 C7 U1 74.5(4) . . ?
C1 C8 C7 136.8(7) . . ?
C1 C8 U1 76.5(4) . . ?
C7 C8 U1 74.6(4) . . ?
C16 C9 C10 136.7(8) . . ?
C16 C9 U1 75.5(4) . . ?
C10 C9 U1 75.8(4) . . ?
C11 C10 C9 131.2(7) . . ?
C11 C10 Si6 113.1(6) . . ?
C9 C10 Si6 115.5(6) . . ?
C11 C10 U1 74.3(4) . . ?
C9 C10 U1 73.3(4) . . ?
Si6 C10 U1 137.1(4) . . ?
C12 C11 C10 138.7(7) . . ?
C12 C11 U1 76.7(4) . . ?
C10 C11 U1 75.1(4) . . ?
C11 C12 C13 131.8(7) . . ?
C11 C12 Si5 116.9(6) . . ?
C13 C12 Si5 110.9(6) . . ?
C11 C12 U1 73.0(4) . . ?
C13 C12 U1 72.3(4) . . ?
Si5 C12 U1 143.9(4) . . ?
C14 C13 C12 136.0(8) . . ?
C14 C13 U1 74.4(4) . . ?
C12 C13 U1 76.9(4) . . ?
C15 C14 C13 136.9(7) . . ?
C15 C14 U1 77.2(4) . . ?
C13 C14 U1 74.8(4) . . ?
C14 C15 C16 131.7(7) . . ?
C14 C15 Si4 115.0(6) . . ?
C16 C15 Si4 113.2(6) . . ?
C14 C15 U1 72.6(4) . . ?
C16 C15 U1 73.1(4) . . ?
Si4 C15 U1 140.3(4) . . ?
C9 C16 C15 136.8(7) . . ?
C9 C16 U1 73.9(4) . . ?
C15 C16 U1 76.3(4) . . ?
C24 C17 C18 130.9(7) . . ?
C24 C17 Si8 115.0(5) . . ?
C18 C17 Si8 114.0(5) . . ?
C24 C17 U2 73.3(4) . . ?
C18 C17 U2 74.0(4) . . ?
Si8 C17 U2 136.3(3) . . ?
C19 C18 C17 138.3(7) . . ?
C19 C18 U2 76.6(4) . . ?
C17 C18 U2 75.1(4) . . ?
C18 C19 C20 131.4(7) . . ?
C18 C19 Si9 116.4(5) . . ?
C20 C19 Si9 112.0(5) . . ?
C18 C19 U2 72.8(4) . . ?
C20 C19 U2 72.7(4) . . ?
Si9 C19 U2 140.5(3) . . ?
C21 C20 C19 136.7(7) . . ?
C21 C20 U2 75.4(4) . . ?
C19 C20 U2 76.2(4) . . ?
C20 C21 C22 136.6(7) . . ?
C20 C21 U2 74.1(4) . . ?
C22 C21 U2 76.6(4) . . ?
C21 C22 C23 131.1(6) . . ?
C21 C22 Si7 113.6(5) . . ?
C23 C22 Si7 115.1(5) . . ?
C21 C22 U2 73.2(4) . . ?
C23 C22 U2 72.7(4) . . ?
Si7 C22 U2 139.8(3) . . ?
C24 C23 C22 137.6(7) . . ?
C24 C23 U2 73.8(4) . . ?
C22 C23 U2 77.0(4) . . ?
C23 C24 C17 137.4(7) . . ?
C23 C24 U2 75.7(4) . . ?
C17 C24 U2 75.9(4) . . ?
C26 C25 C32 136.4(7) . . ?
C26 C25 U2 75.3(4) . . ?
C32 C25 U2 75.9(4) . . ?
C25 C26 C27 137.2(7) . . ?
C25 C26 U2 73.8(4) . . ?
C27 C26 U2 77.3(4) . . ?
C26 C27 C28 130.9(6) . . ?
C26 C27 Si12 114.4(5) . . ?
C28 C27 Si12 114.4(5) . . ?
C26 C27 U2 72.3(4) . . ?
C28 C27 U2 73.3(4) . . ?
Si12 C27 U2 141.3(3) . . ?
C29 C28 C27 136.4(7) . . ?
C29 C28 U2 73.9(4) . . ?
C27 C28 U2 76.2(4) . . ?
C28 C29 C30 137.3(7) . . ?
C28 C29 U2 75.7(4) . . ?
C30 C29 U2 77.2(4) . . ?
C31 C30 C29 131.8(7) . . ?
C31 C30 Si11 115.0(5) . . ?
C29 C30 Si11 112.9(5) . . ?
C31 C30 U2 73.1(4) . . ?
C29 C30 U2 72.2(4) . . ?
Si11 C30 U2 143.2(4) . . ?
C30 C31 C32 137.7(7) . . ?
C30 C31 U2 76.9(4) . . ?
C32 C31 U2 74.3(4) . . ?
C25 C32 C31 132.3(7) . . ?
C25 C32 Si10 112.8(5) . . ?
C31 C32 Si10 114.5(5) . . ?
C25 C32 U2 73.3(4) . . ?
C31 C32 U2 74.8(4) . . ?
Si10 C32 U2 140.0(3) . . ?

_refine_diff_density_max         3.547
_refine_diff_density_min         -1.851
_refine_diff_density_rms         0.133

_shelxl_version_number           2013-2

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

data_ip207
_database_code_depnum_ccdc_archive 'CCDC 1052366'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H80 Ho Li O4 Si4'
_chemical_formula_weight         957.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.358(2)
_cell_length_b                   11.657(2)
_cell_length_c                   19.603(4)
_cell_angle_alpha                87.12(3)
_cell_angle_beta                 82.38(3)
_cell_angle_gamma                77.39(3)
_cell_volume                     2509.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    33800
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      29.56

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.3643
_exptl_absorpt_correction_T_max  0.3785
_exptl_crystal_size_rad          0.4200
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27836
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         29.37
_reflns_number_total             13400
_reflns_number_gt                10605
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0310P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13400
_refine_ls_number_parameters     579
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho Ho 0.598138(16) 0.531183(17) 0.734940(10) 0.01980(5) Uani 1 1 d . . .
Si1 Si 0.88755(9) 0.54479(11) 0.84746(6) 0.0296(2) Uani 1 1 d . . .
Si2 Si 0.71986(11) 0.30317(10) 0.56901(6) 0.0309(2) Uani 1 1 d . . .
Si3 Si 0.33393(9) 0.64961(10) 0.89946(6) 0.0288(2) Uani 1 1 d . . .
Si4 Si 0.73282(11) 0.81147(11) 0.62826(6) 0.0357(3) Uani 1 1 d . . .
Li Li 0.8431(6) -0.1001(6) 0.2100(4) 0.0346(15) Uani 1 1 d . . .
O1 O 0.844(3) -0.221(3) 0.2783(13) 0.037(6) Uani 0.377(17) 1 d PDU A 1
C1L C 0.908(3) -0.219(3) 0.3365(13) 0.038(6) Uani 0.377(17) 1 d PDU A 1
H1L1 H 0.9043 -0.1371 0.3491 0.045 Uiso 0.377(17) 1 calc PR A 1
H1L2 H 0.9938 -0.2600 0.3263 0.045 Uiso 0.377(17) 1 calc PR A 1
C2L C 0.8436(18) -0.2815(16) 0.3936(8) 0.048(5) Uani 0.377(17) 1 d PDU A 1
H2L1 H 0.7760 -0.2259 0.4196 0.058 Uiso 0.377(17) 1 calc PR A 1
H2L2 H 0.9006 -0.3212 0.4258 0.058 Uiso 0.377(17) 1 calc PR A 1
C3L C 0.7967(17) -0.3693(14) 0.3573(7) 0.046(4) Uani 0.377(17) 1 d PDU A 1
H3L1 H 0.7227 -0.3882 0.3839 0.056 Uiso 0.377(17) 1 calc PR A 1
H3L2 H 0.8591 -0.4427 0.3489 0.056 Uiso 0.377(17) 1 calc PR A 1
C4L C 0.769(2) -0.305(2) 0.2907(9) 0.054(6) Uani 0.377(17) 1 d PDU A 1
H4L1 H 0.7860 -0.3613 0.2525 0.065 Uiso 0.377(17) 1 calc PR A 1
H4L2 H 0.6817 -0.2653 0.2943 0.065 Uiso 0.377(17) 1 calc PR A 1
O1' O 0.831(2) -0.228(2) 0.2765(8) 0.041(4) Uani 0.623(17) 1 d PDU A 2
C1L' C 0.9086(17) -0.2411(18) 0.3299(8) 0.046(5) Uani 0.623(17) 1 d PDU A 2
H1L3 H 0.9005 -0.1650 0.3523 0.056 Uiso 0.623(17) 1 calc PR A 2
H1L4 H 0.9947 -0.2694 0.3108 0.056 Uiso 0.623(17) 1 calc PR A 2
C2L' C 0.8678(8) -0.3298(12) 0.3811(6) 0.053(3) Uani 0.623(17) 1 d PDU A 2
H2L3 H 0.9117 -0.4109 0.3694 0.064 Uiso 0.623(17) 1 calc PR A 2
H2L4 H 0.8795 -0.3133 0.4285 0.064 Uiso 0.623(17) 1 calc PR A 2
C3L' C 0.7352(8) -0.3112(10) 0.3729(4) 0.051(3) Uani 0.623(17) 1 d PDU A 2
H3L3 H 0.7037 -0.3828 0.3867 0.062 Uiso 0.623(17) 1 calc PR A 2
H3L4 H 0.6865 -0.2447 0.4007 0.062 Uiso 0.623(17) 1 calc PR A 2
C4L' C 0.7324(12) -0.2843(13) 0.2974(6) 0.048(3) Uani 0.623(17) 1 d PDU A 2
H4L3 H 0.7426 -0.3575 0.2717 0.058 Uiso 0.623(17) 1 calc PR A 2
H4L4 H 0.6543 -0.2317 0.2890 0.058 Uiso 0.623(17) 1 calc PR A 2
O2 O 0.7246(3) -0.1006(3) 0.14790(17) 0.0431(8) Uani 1 1 d . A .
C5L C 0.6045(4) -0.0279(4) 0.1584(3) 0.0480(12) Uani 1 1 d . . .
H5LA H 0.6072 0.0521 0.1719 0.058 Uiso 1 1 calc R A .
H5LB H 0.5525 -0.0623 0.1947 0.058 Uiso 1 1 calc R . .
C6L C 0.5575(5) -0.0245(5) 0.0903(3) 0.0568(14) Uani 1 1 d . A .
H6LA H 0.4676 -0.0096 0.0960 0.068 Uiso 1 1 calc R . .
H6LB H 0.5846 0.0369 0.0593 0.068 Uiso 1 1 calc R . .
C7L C 0.6122(5) -0.1443(5) 0.0634(3) 0.0575(14) Uani 1 1 d . . .
H7LA H 0.6274 -0.1424 0.0125 0.069 Uiso 1 1 calc R A .
H7LB H 0.5583 -0.1996 0.0783 0.069 Uiso 1 1 calc R . .
C8L C 0.7288(5) -0.1790(5) 0.0940(3) 0.0627(16) Uani 1 1 d . A .
H8LA H 0.7391 -0.2608 0.1124 0.075 Uiso 1 1 calc R . .
H8LB H 0.7983 -0.1746 0.0585 0.075 Uiso 1 1 calc R . .
O3 O 1.0102(11) -0.112(2) 0.1659(8) 0.036(3) Uani 0.594(17) 1 d PDU A 1
C9L C 1.0453(11) -0.0850(16) 0.0956(7) 0.051(4) Uani 0.594(17) 1 d PDU A 1
H9L1 H 1.0014 -0.0053 0.0831 0.061 Uiso 0.594(17) 1 calc PR A 1
H9L2 H 1.0263 -0.1424 0.0655 0.061 Uiso 0.594(17) 1 calc PR A 1
C10L C 1.1798(8) -0.0911(11) 0.0876(4) 0.048(3) Uani 0.594(17) 1 d PDU A 1
H10D H 1.2022 -0.0305 0.0542 0.057 Uiso 0.594(17) 1 calc PR A 1
H10E H 1.2258 -0.1695 0.0720 0.057 Uiso 0.594(17) 1 calc PR A 1
C11L C 1.2040(10) -0.0681(12) 0.1590(6) 0.046(3) Uani 0.594(17) 1 d PDU A 1
H11D H 1.2889 -0.1039 0.1664 0.055 Uiso 0.594(17) 1 calc PR A 1
H11E H 1.1877 0.0172 0.1676 0.055 Uiso 0.594(17) 1 calc PR A 1
C12L C 1.1155(12) -0.1266(14) 0.2041(6) 0.038(3) Uani 0.594(17) 1 d PDU A 1
H12D H 1.1512 -0.2109 0.2116 0.045 Uiso 0.594(17) 1 calc PR A 1
H12E H 1.0920 -0.0883 0.2492 0.045 Uiso 0.594(17) 1 calc PR A 1
O3' O 0.9957(17) -0.096(3) 0.1608(12) 0.039(5) Uani 0.406(17) 1 d PDU A 2
C9' C 1.0201(17) -0.064(2) 0.0898(11) 0.052(6) Uani 0.406(17) 1 d PDU A 2
H9'1 H 0.9509 -0.0062 0.0744 0.062 Uiso 0.406(17) 1 calc PR A 2
H9'2 H 1.0376 -0.1343 0.0604 0.062 Uiso 0.406(17) 1 calc PR A 2
C10' C 1.1305(14) -0.0122(17) 0.0881(8) 0.065(5) Uani 0.406(17) 1 d PDU A 2
H10H H 1.1760 -0.0151 0.0413 0.078 Uiso 0.406(17) 1 calc PR A 2
H10K H 1.1073 0.0705 0.1030 0.078 Uiso 0.406(17) 1 calc PR A 2
C11' C 1.2047(16) -0.088(2) 0.1378(11) 0.066(7) Uani 0.406(17) 1 d PDU A 2
H11L H 1.2460 -0.0409 0.1634 0.079 Uiso 0.406(17) 1 calc PR A 2
H11M H 1.2667 -0.1509 0.1134 0.079 Uiso 0.406(17) 1 calc PR A 2
C12' C 1.1142(19) -0.140(2) 0.1856(9) 0.039(5) Uani 0.406(17) 1 d PDU A 2
H12N H 1.1362 -0.2268 0.1848 0.047 Uiso 0.406(17) 1 calc PR A 2
H12O H 1.1118 -0.1147 0.2334 0.047 Uiso 0.406(17) 1 calc PR A 2
O4 O 0.7959(2) 0.0383(3) 0.26319(15) 0.0348(6) Uani 1 1 d . A .
C13L C 0.8613(4) 0.1283(4) 0.2709(2) 0.0407(10) Uani 1 1 d . . .
H13D H 0.8232 0.2032 0.2491 0.049 Uiso 1 1 calc R A .
H13E H 0.9470 0.1047 0.2500 0.049 Uiso 1 1 calc R . .
C14L C 0.8536(5) 0.1404(6) 0.3473(3) 0.0597(15) Uani 1 1 d . A .
H14D H 0.9246 0.0889 0.3654 0.072 Uiso 1 1 calc R . .
H14E H 0.8504 0.2227 0.3590 0.072 Uiso 1 1 calc R . .
C15L C 0.7384(5) 0.1035(5) 0.3761(2) 0.0524(13) Uani 1 1 d . . .
H15A H 0.6779 0.1708 0.3972 0.063 Uiso 1 1 calc R A .
H15B H 0.7543 0.0403 0.4115 0.063 Uiso 1 1 calc R . .
C16L C 0.6937(4) 0.0599(5) 0.3157(2) 0.0440(12) Uani 1 1 d . A .
H16A H 0.6644 -0.0133 0.3283 0.053 Uiso 1 1 calc R . .
H16B H 0.6262 0.1197 0.2997 0.053 Uiso 1 1 calc R . .
C1 C 0.7949(3) 0.4715(3) 0.7989(2) 0.0254(8) Uani 1 1 d . . .
C2 C 0.7005(3) 0.4306(3) 0.84235(19) 0.0251(8) Uani 1 1 d . . .
H2 H 0.6972 0.4508 0.8890 0.030 Uiso 1 1 calc R . .
C3 C 0.6117(3) 0.3681(3) 0.8332(2) 0.0269(8) Uani 1 1 d . . .
H3 H 0.5628 0.3569 0.8752 0.032 Uiso 1 1 calc R . .
C4 C 0.5771(4) 0.3178(4) 0.7775(2) 0.0291(9) Uani 1 1 d . . .
H4 H 0.5103 0.2813 0.7908 0.035 Uiso 1 1 calc R . .
C5 C 0.6175(4) 0.3086(4) 0.7067(2) 0.0301(9) Uani 1 1 d . . .
H5 H 0.5717 0.2666 0.6840 0.036 Uiso 1 1 calc R . .
C6 C 0.7089(4) 0.3461(4) 0.6608(2) 0.0283(8) Uani 1 1 d . . .
C7 C 0.7982(3) 0.4107(4) 0.6713(2) 0.0278(8) Uani 1 1 d . . .
H7 H 0.8466 0.4233 0.6294 0.033 Uiso 1 1 calc R . .
C8 C 0.8334(3) 0.4606(4) 0.7273(2) 0.0261(8) Uani 1 1 d . . .
H8 H 0.9006 0.4964 0.7134 0.031 Uiso 1 1 calc R . .
C9 C 1.0046(4) 0.6062(5) 0.7896(2) 0.0477(12) Uani 1 1 d . . .
H9A H 1.0509 0.6434 0.8174 0.072 Uiso 1 1 calc R . .
H9B H 0.9643 0.6648 0.7578 0.072 Uiso 1 1 calc R . .
H9C H 1.0600 0.5426 0.7632 0.072 Uiso 1 1 calc R . .
C10 C 0.9660(4) 0.4315(5) 0.9067(2) 0.0435(11) Uani 1 1 d . . .
H10A H 1.0158 0.4672 0.9330 0.065 Uiso 1 1 calc R . .
H10B H 1.0182 0.3670 0.8797 0.065 Uiso 1 1 calc R . .
H10C H 0.9052 0.4011 0.9384 0.065 Uiso 1 1 calc R . .
C11 C 0.7946(4) 0.6685(4) 0.9004(2) 0.0428(11) Uani 1 1 d . . .
H11A H 0.8479 0.7033 0.9247 0.064 Uiso 1 1 calc R . .
H11B H 0.7357 0.6390 0.9341 0.064 Uiso 1 1 calc R . .
H11C H 0.7512 0.7283 0.8705 0.064 Uiso 1 1 calc R . .
C12 C 0.5764(4) 0.2634(5) 0.5510(2) 0.0471(12) Uani 1 1 d . . .
H12A H 0.5575 0.2013 0.5834 0.071 Uiso 1 1 calc R . .
H12B H 0.5868 0.2354 0.5038 0.071 Uiso 1 1 calc R . .
H12C H 0.5096 0.3328 0.5563 0.071 Uiso 1 1 calc R . .
C13 C 0.7466(6) 0.4236(4) 0.5063(2) 0.0517(14) Uani 1 1 d . . .
H13A H 0.8214 0.4474 0.5137 0.078 Uiso 1 1 calc R . .
H13B H 0.6778 0.4910 0.5131 0.078 Uiso 1 1 calc R . .
H13C H 0.7545 0.3955 0.4593 0.078 Uiso 1 1 calc R . .
C14 C 0.8499(4) 0.1746(4) 0.5517(2) 0.0419(11) Uani 1 1 d . . .
H14A H 0.8382 0.1102 0.5842 0.063 Uiso 1 1 calc R . .
H14B H 0.9260 0.1976 0.5573 0.063 Uiso 1 1 calc R . .
H14C H 0.8537 0.1486 0.5046 0.063 Uiso 1 1 calc R . .
C15 C 0.4102(3) 0.6591(3) 0.8095(2) 0.0253(8) Uani 1 1 d . . .
C16 C 0.3612(3) 0.6025(4) 0.7610(2) 0.0281(8) Uani 1 1 d . . .
H16 H 0.2967 0.5678 0.7821 0.034 Uiso 1 1 calc R . .
C17 C 0.3841(3) 0.5850(4) 0.6896(2) 0.0308(9) Uani 1 1 d . . .
H17 H 0.3296 0.5437 0.6741 0.037 Uiso 1 1 calc R . .
C18 C 0.4683(4) 0.6137(4) 0.6353(2) 0.0287(8) Uani 1 1 d . . .
H18 H 0.4608 0.5825 0.5927 0.034 Uiso 1 1 calc R . .
C19 C 0.5608(4) 0.6780(4) 0.6298(2) 0.0288(9) Uani 1 1 d . . .
H19 H 0.5994 0.6804 0.5838 0.035 Uiso 1 1 calc R . .
C20 C 0.6114(3) 0.7398(3) 0.6745(2) 0.0258(8) Uani 1 1 d . . .
C21 C 0.5851(3) 0.7571(3) 0.7466(2) 0.0253(8) Uani 1 1 d . . .
H21 H 0.6352 0.8032 0.7622 0.030 Uiso 1 1 calc R . .
C22 C 0.5040(3) 0.7239(3) 0.8013(2) 0.0254(8) Uani 1 1 d . . .
H22 H 0.5152 0.7526 0.8439 0.031 Uiso 1 1 calc R . .
C23 C 0.2830(4) 0.5076(4) 0.9177(2) 0.0414(11) Uani 1 1 d . . .
H23A H 0.2435 0.5063 0.9653 0.062 Uiso 1 1 calc R . .
H23B H 0.3535 0.4418 0.9114 0.062 Uiso 1 1 calc R . .
H23C H 0.2252 0.5003 0.8861 0.062 Uiso 1 1 calc R . .
C24 C 0.1965(4) 0.7716(5) 0.9138(2) 0.0433(11) Uani 1 1 d . . .
H24A H 0.1569 0.7662 0.9611 0.065 Uiso 1 1 calc R . .
H24B H 0.1397 0.7654 0.8814 0.065 Uiso 1 1 calc R . .
H24C H 0.2209 0.8474 0.9065 0.065 Uiso 1 1 calc R . .
C25 C 0.4349(4) 0.6642(5) 0.9648(2) 0.0420(11) Uani 1 1 d . . .
H25A H 0.3914 0.6588 1.0111 0.063 Uiso 1 1 calc R . .
H25B H 0.4583 0.7405 0.9584 0.063 Uiso 1 1 calc R . .
H25C H 0.5079 0.6010 0.9593 0.063 Uiso 1 1 calc R . .
C27 C 0.8683(5) 0.7026(5) 0.5897(3) 0.0520(13) Uani 1 1 d . . .
H27A H 0.9285 0.7443 0.5658 0.078 Uiso 1 1 calc R . .
H27B H 0.8434 0.6547 0.5569 0.078 Uiso 1 1 calc R . .
H27C H 0.9042 0.6517 0.6263 0.078 Uiso 1 1 calc R . .
C26 C 0.6696(6) 0.9054(5) 0.5566(3) 0.0623(16) Uani 1 1 d . . .
H26A H 0.7322 0.9437 0.5322 0.094 Uiso 1 1 calc R . .
H26B H 0.5996 0.9654 0.5752 0.094 Uiso 1 1 calc R . .
H26C H 0.6438 0.8566 0.5246 0.094 Uiso 1 1 calc R . .
C28 C 0.7860(5) 0.9063(5) 0.6861(3) 0.0491(12) Uani 1 1 d . . .
H28A H 0.8483 0.9431 0.6600 0.074 Uiso 1 1 calc R . .
H28B H 0.8206 0.8582 0.7240 0.074 Uiso 1 1 calc R . .
H28C H 0.7172 0.9675 0.7048 0.074 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho C7 2.593(4) . ?
Ho C22 2.599(4) . ?
Ho C8 2.605(4) . ?
Ho C18 2.621(4) . ?
Ho C21 2.625(4) . ?
Ho C16 2.626(4) . ?
Ho C15 2.630(4) . ?
Ho C19 2.630(4) . ?
Ho C3 2.633(4) . ?
Ho C4 2.634(4) . ?
Ho C17 2.635(4) . ?
Ho C5 2.636(4) . ?
Si1 C11 1.862(5) . ?
Si1 C1 1.867(4) . ?
Si1 C10 1.869(5) . ?
Si1 C9 1.872(5) . ?
Si2 C13 1.867(5) . ?
Si2 C12 1.869(5) . ?
Si2 C14 1.870(5) . ?
Si2 C6 1.873(4) . ?
Si3 C25 1.866(5) . ?
Si3 C15 1.867(4) . ?
Si3 C24 1.869(5) . ?
Si3 C23 1.873(5) . ?
Si4 C26 1.860(5) . ?
Si4 C28 1.864(5) . ?
Si4 C27 1.867(5) . ?
Si4 C20 1.875(4) . ?
Li O3' 1.877(18) . ?
Li O1 1.89(2) . ?
Li O4 1.903(8) . ?
Li O2 1.932(8) . ?
Li O1' 1.946(14) . ?
Li O3 1.957(13) . ?
O1 C4L 1.426(15) . ?
O1 C1L 1.437(14) . ?
C1L C2L 1.497(13) . ?
C2L C3L 1.501(13) . ?
C3L C4L 1.507(13) . ?
O1' C4L' 1.426(11) . ?
O1' C1L' 1.436(10) . ?
C1L' C2L' 1.506(10) . ?
C2L' C3L' 1.504(10) . ?
C3L' C4L' 1.501(10) . ?
O2 C8L 1.420(6) . ?
O2 C5L 1.434(5) . ?
C5L C6L 1.497(7) . ?
C6L C7L 1.492(8) . ?
C7L C8L 1.494(7) . ?
O3 C9L 1.422(10) . ?
O3 C12L 1.468(11) . ?
C9L C10L 1.501(11) . ?
C10L C11L 1.510(11) . ?
C11L C12L 1.502(10) . ?
O3' C9' 1.428(14) . ?
O3' C12' 1.469(15) . ?
C9' C10' 1.505(13) . ?
C10' C11' 1.500(14) . ?
C11' C12' 1.502(13) . ?
O4 C16L 1.433(5) . ?
O4 C13L 1.435(5) . ?
C13L C14L 1.499(7) . ?
C14L C15L 1.497(8) . ?
C15L C16L 1.501(7) . ?
C1 C8 1.417(5) . ?
C1 C2 1.430(5) . ?
C2 C3 1.401(5) . ?
C3 C4 1.404(6) . ?
C4 C5 1.405(6) . ?
C5 C6 1.410(6) . ?
C6 C7 1.428(6) . ?
C7 C8 1.410(5) . ?
C15 C16 1.419(5) . ?
C15 C22 1.423(5) . ?
C16 C17 1.406(6) . ?
C17 C18 1.412(6) . ?
C18 C19 1.407(5) . ?
C19 C20 1.412(6) . ?
C20 C21 1.421(5) . ?
C21 C22 1.413(5) . ?

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
C7 Ho C22 143.65(13) . . ?
C7 Ho C8 31.47(12) . . ?
C22 Ho C8 116.15(13) . . ?
C7 Ho C18 103.64(13) . . ?
C22 Ho C18 89.02(13) . . ?
C8 Ho C18 127.98(12) . . ?
C7 Ho C21 116.70(13) . . ?
C22 Ho C21 31.37(12) . . ?
C8 Ho C21 98.23(13) . . ?
C18 Ho C21 80.17(13) . . ?
C7 Ho C16 155.02(13) . . ?
C22 Ho C16 59.43(13) . . ?
C8 Ho C16 172.12(12) . . ?
C18 Ho C16 59.66(13) . . ?
C21 Ho C16 80.66(13) . . ?
C7 Ho C15 173.56(12) . . ?
C22 Ho C15 31.58(12) . . ?
C8 Ho C15 142.09(12) . . ?
C18 Ho C15 81.76(12) . . ?
C21 Ho C15 60.31(12) . . ?
C16 Ho C15 31.32(12) . . ?
C7 Ho C19 92.76(13) . . ?
C22 Ho C19 80.67(13) . . ?
C8 Ho C19 105.28(13) . . ?
C18 Ho C19 31.09(12) . . ?
C21 Ho C19 58.84(12) . . ?
C16 Ho C19 80.90(13) . . ?
C15 Ho C19 90.18(13) . . ?
C7 Ho C3 88.61(13) . . ?
C22 Ho C3 103.23(13) . . ?
C8 Ho C3 80.22(12) . . ?
C18 Ho C3 140.34(12) . . ?
C21 Ho C3 127.83(12) . . ?
C16 Ho C3 94.25(13) . . ?
C15 Ho C3 89.35(12) . . ?
C19 Ho C3 171.24(12) . . ?
C7 Ho C4 80.41(13) . . ?
C22 Ho C4 125.89(13) . . ?
C8 Ho C4 88.69(13) . . ?
C18 Ho C4 113.34(13) . . ?
C21 Ho C4 156.14(13) . . ?
C16 Ho C4 89.37(13) . . ?
C15 Ho C4 100.82(13) . . ?
C19 Ho C4 141.00(13) . . ?
C3 Ho C4 30.93(12) . . ?
C7 Ho C17 126.68(13) . . ?
C22 Ho C17 80.24(13) . . ?
C8 Ho C17 156.84(13) . . ?
C18 Ho C17 31.17(12) . . ?
C21 Ho C17 88.13(13) . . ?
C16 Ho C17 31.01(12) . . ?
C15 Ho C17 59.67(13) . . ?
C19 Ho C17 59.26(13) . . ?
C3 Ho C17 113.29(12) . . ?
C4 Ho C17 94.42(13) . . ?
C7 Ho C5 59.40(13) . . ?
C22 Ho C5 154.54(13) . . ?
C8 Ho C5 80.85(13) . . ?
C18 Ho C5 94.79(13) . . ?
C21 Ho C5 172.89(12) . . ?
C16 Ho C5 101.21(13) . . ?
C15 Ho C5 124.22(13) . . ?
C19 Ho C5 114.49(13) . . ?
C3 Ho C5 59.08(13) . . ?
C4 Ho C5 30.92(12) . . ?
C17 Ho C5 90.09(14) . . ?
C11 Si1 C1 113.23(19) . . ?
C11 Si1 C10 108.1(2) . . ?
C1 Si1 C10 107.3(2) . . ?
C11 Si1 C9 106.7(2) . . ?
C1 Si1 C9 112.5(2) . . ?
C10 Si1 C9 108.9(2) . . ?
C13 Si2 C12 106.4(2) . . ?
C13 Si2 C14 107.9(2) . . ?
C12 Si2 C14 109.6(2) . . ?
C13 Si2 C6 112.9(2) . . ?
C12 Si2 C6 111.2(2) . . ?
C14 Si2 C6 108.8(2) . . ?
C25 Si3 C15 112.17(19) . . ?
C25 Si3 C24 107.0(2) . . ?
C15 Si3 C24 109.88(19) . . ?
C25 Si3 C23 107.8(2) . . ?
C15 Si3 C23 112.1(2) . . ?
C24 Si3 C23 107.6(2) . . ?
C26 Si4 C28 108.2(3) . . ?
C26 Si4 C27 107.3(3) . . ?
C28 Si4 C27 107.9(3) . . ?
C26 Si4 C20 108.7(2) . . ?
C28 Si4 C20 111.9(2) . . ?
C27 Si4 C20 112.6(2) . . ?
O3' Li O1 115.0(15) . . ?
O3' Li O4 106.6(12) . . ?
O1 Li O4 102.4(13) . . ?
O3' Li O2 110.7(9) . . ?
O1 Li O2 112.0(9) . . ?
O4 Li O2 109.5(4) . . ?
O3' Li O1' 118.3(12) . . ?
O1 Li O1' 5.3(12) . . ?
O4 Li O1' 104.6(9) . . ?
O2 Li O1' 106.7(6) . . ?
O3' Li O3 7.0(13) . . ?
O1 Li O3 108.0(13) . . ?
O4 Li O3 109.0(8) . . ?
O2 Li O3 115.2(6) . . ?
O1' Li O3 111.4(10) . . ?
C4L O1 C1L 109.5(13) . . ?
C4L O1 Li 129.9(17) . . ?
C1L O1 Li 119.2(18) . . ?
O1 C1L C2L 105.4(12) . . ?
C1L C2L C3L 103.9(12) . . ?
C2L C3L C4L 102.3(12) . . ?
O1 C4L C3L 107.3(12) . . ?
C4L' O1' C1L' 109.8(8) . . ?
C4L' O1' Li 129.7(13) . . ?
C1L' O1' Li 116.3(10) . . ?
O1' C1L' C2L' 106.4(8) . . ?
C3L' C2L' C1L' 101.7(9) . . ?
C4L' C3L' C2L' 103.5(7) . . ?
O1' C4L' C3L' 105.5(8) . . ?
C8L O2 C5L 108.2(3) . . ?
C8L O2 Li 129.1(4) . . ?
C5L O2 Li 121.9(4) . . ?
O2 C5L C6L 104.8(4) . . ?
C7L C6L C5L 103.1(4) . . ?
C6L C7L C8L 103.9(4) . . ?
O2 C8L C7L 108.0(4) . . ?
C9L O3 C12L 109.5(8) . . ?
C9L O3 Li 125.7(10) . . ?
C12L O3 Li 123.7(11) . . ?
O3 C9L C10L 106.8(8) . . ?
C9L C10L C11L 103.7(8) . . ?
C12L C11L C10L 102.4(8) . . ?
O3 C12L C11L 104.7(8) . . ?
C9' O3' C12' 106.6(13) . . ?
C9' O3' Li 126.8(14) . . ?
C12' O3' Li 126.1(14) . . ?
O3' C9' C10' 103.0(14) . . ?
C11' C10' C9' 103.9(12) . . ?
C10' C11' C12' 104.6(12) . . ?
O3' C12' C11' 106.4(12) . . ?
C16L O4 C13L 105.0(3) . . ?
C16L O4 Li 124.0(4) . . ?
C13L O4 Li 129.9(3) . . ?
O4 C13L C14L 104.5(4) . . ?
C15L C14L C13L 104.8(4) . . ?
C14L C15L C16L 105.1(4) . . ?
O4 C16L C15L 105.8(4) . . ?
C8 C1 C2 131.6(4) . . ?
C8 C1 Si1 115.5(3) . . ?
C2 C1 Si1 112.8(3) . . ?
C8 C1 Ho 72.6(2) . . ?
C2 C1 Ho 73.9(2) . . ?
Si1 C1 Ho 138.1(2) . . ?
C3 C2 C1 135.8(4) . . ?
C3 C2 Ho 74.3(2) . . ?
C1 C2 Ho 74.8(2) . . ?
C2 C3 C4 135.9(4) . . ?
C2 C3 Ho 74.9(2) . . ?
C4 C3 Ho 74.6(2) . . ?
C3 C4 C5 135.3(4) . . ?
C3 C4 Ho 74.5(2) . . ?
C5 C4 Ho 74.6(2) . . ?
C4 C5 C6 136.0(4) . . ?
C4 C5 Ho 74.5(2) . . ?
C6 C5 Ho 74.8(2) . . ?
C5 C6 C7 131.8(4) . . ?
C5 C6 Si2 115.7(3) . . ?
C7 C6 Si2 112.5(3) . . ?
C5 C6 Ho 74.2(2) . . ?
C7 C6 Ho 72.2(2) . . ?
Si2 C6 Ho 136.0(2) . . ?
C8 C7 C6 136.9(4) . . ?
C8 C7 Ho 74.8(2) . . ?
C6 C7 Ho 76.2(2) . . ?
C7 C8 C1 136.7(4) . . ?
C7 C8 Ho 73.8(2) . . ?
C1 C8 Ho 76.2(2) . . ?
C16 C15 C22 131.4(4) . . ?
C16 C15 Si3 113.5(3) . . ?
C22 C15 Si3 115.1(3) . . ?
C16 C15 Ho 74.2(2) . . ?
C22 C15 Ho 73.0(2) . . ?
Si3 C15 Ho 135.26(19) . . ?
C17 C16 C15 136.0(4) . . ?
C17 C16 Ho 74.8(2) . . ?
C15 C16 Ho 74.5(2) . . ?
C16 C17 C18 135.6(4) . . ?
C16 C17 Ho 74.1(2) . . ?
C18 C17 Ho 73.9(2) . . ?
C19 C18 C17 134.8(4) . . ?
C19 C18 Ho 74.8(2) . . ?
C17 C18 Ho 75.0(2) . . ?
C18 C19 C20 136.8(4) . . ?
C18 C19 Ho 74.1(2) . . ?
C20 C19 Ho 76.4(2) . . ?
C19 C20 C21 131.2(4) . . ?
C19 C20 Si4 112.6(3) . . ?
C21 C20 Si4 116.1(3) . . ?
C19 C20 Ho 72.8(2) . . ?
C21 C20 Ho 72.5(2) . . ?
Si4 C20 Ho 137.13(19) . . ?
C22 C21 C20 136.9(4) . . ?
C22 C21 Ho 73.3(2) . . ?
C20 C21 Ho 76.5(2) . . ?
C21 C22 C15 137.1(4) . . ?
C21 C22 Ho 75.3(2) . . ?
C15 C22 Ho 75.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3' Li O1 C4L -130(4) . . . . ?
O4 Li O1 C4L 115(4) . . . . ?
O2 Li O1 C4L -3(4) . . . . ?
O1' Li O1 C4L 0(20) . . . . ?
O3 Li O1 C4L -130(4) . . . . ?
O3' Li O1 C1L 65(4) . . . . ?
O4 Li O1 C1L -50(3) . . . . ?
O2 Li O1 C1L -167(3) . . . . ?
O1' Li O1 C1L -164(26) . . . . ?
O3 Li O1 C1L 65(3) . . . . ?
C4L O1 C1L C2L -15(4) . . . . ?
Li O1 C1L C2L 152(2) . . . . ?
O1 C1L C2L C3L 31(3) . . . . ?
C1L C2L C3L C4L -33(2) . . . . ?
C1L O1 C4L C3L -6(4) . . . . ?
Li O1 C4L C3L -172(3) . . . . ?
C2L C3L C4L O1 25(3) . . . . ?
O3' Li O1' C4L' -149(2) . . . . ?
O1 Li O1' C4L' 160(26) . . . . ?
O4 Li O1' C4L' 93(2) . . . . ?
O2 Li O1' C4L' -23(2) . . . . ?
O3 Li O1' C4L' -150(2) . . . . ?
O3' Li O1' C1L' 57(3) . . . . ?
O1 Li O1' C1L' 5(22) . . . . ?
O4 Li O1' C1L' -62(2) . . . . ?
O2 Li O1' C1L' -177.5(18) . . . . ?
O3 Li O1' C1L' 56(2) . . . . ?
C4L' O1' C1L' C2L' 11(3) . . . . ?
Li O1' C1L' C2L' 170.2(15) . . . . ?
O1' C1L' C2L' C3L' -29(2) . . . . ?
C1L' C2L' C3L' C4L' 35.8(14) . . . . ?
C1L' O1' C4L' C3L' 12(2) . . . . ?
Li O1' C4L' C3L' -143.5(18) . . . . ?
C2L' C3L' C4L' O1' -30.3(17) . . . . ?
O3' Li O2 C8L 55.3(14) . . . . ?
O1 Li O2 C8L -74.5(15) . . . . ?
O4 Li O2 C8L 172.6(5) . . . . ?
O1' Li O2 C8L -74.8(11) . . . . ?
O3 Li O2 C8L 49.4(10) . . . . ?
O3' Li O2 C5L -135.7(13) . . . . ?
O1 Li O2 C5L 94.5(15) . . . . ?
O4 Li O2 C5L -18.4(6) . . . . ?
O1' Li O2 C5L 94.2(10) . . . . ?
O3 Li O2 C5L -141.6(9) . . . . ?
C8L O2 C5L C6L -26.5(6) . . . . ?
Li O2 C5L C6L 162.5(4) . . . . ?
O2 C5L C6L C7L 34.8(6) . . . . ?
C5L C6L C7L C8L -29.7(6) . . . . ?
C5L O2 C8L C7L 7.4(6) . . . . ?
Li O2 C8L C7L 177.6(4) . . . . ?
C6L C7L C8L O2 14.6(7) . . . . ?
O3' Li O3 C9L -31(13) . . . . ?
O1 Li O3 C9L 146(2) . . . . ?
O4 Li O3 C9L -103(2) . . . . ?
O2 Li O3 C9L 20(2) . . . . ?
O1' Li O3 C9L 142.2(19) . . . . ?
O3' Li O3 C12L 135(16) . . . . ?
O1 Li O3 C12L -47(2) . . . . ?
O4 Li O3 C12L 63.7(19) . . . . ?
O2 Li O3 C12L -172.8(15) . . . . ?
O1' Li O3 C12L -51(2) . . . . ?
C12L O3 C9L C10L 4(2) . . . . ?
Li O3 C9L C10L 172.4(15) . . . . ?
O3 C9L C10L C11L -24.8(18) . . . . ?
C9L C10L C11L C12L 35.1(13) . . . . ?
C9L O3 C12L C11L 18(2) . . . . ?
Li O3 C12L C11L -150.2(15) . . . . ?
C10L C11L C12L O3 -32.9(16) . . . . ?
O1 Li O3' C9' 145(3) . . . . ?
O4 Li O3' C9' -102(3) . . . . ?
O2 Li O3' C9' 17(3) . . . . ?
O1' Li O3' C9' 141(3) . . . . ?
O3 Li O3' C9' 147(17) . . . . ?
O1 Li O3' C12' -26(4) . . . . ?
O4 Li O3' C12' 86(3) . . . . ?
O2 Li O3' C12' -154(3) . . . . ?
O1' Li O3' C12' -31(4) . . . . ?
O3 Li O3' C12' -24(12) . . . . ?
C12' O3' C9' C10' -38(3) . . . . ?
Li O3' C9' C10' 150(3) . . . . ?
O3' C9' C10' C11' 38(3) . . . . ?
C9' C10' C11' C12' -24(2) . . . . ?
C9' O3' C12' C11' 23(3) . . . . ?
Li O3' C12' C11' -165(2) . . . . ?
C10' C11' C12' O3' 2(3) . . . . ?
O3' Li O4 C16L -170.2(8) . . . . ?
O1 Li O4 C16L -49.1(11) . . . . ?
O2 Li O4 C16L 69.9(5) . . . . ?
O1' Li O4 C16L -44.1(8) . . . . ?
O3 Li O4 C16L -163.3(6) . . . . ?
O3' Li O4 C13L -3.9(9) . . . . ?
O1 Li O4 C13L 117.2(10) . . . . ?
O2 Li O4 C13L -123.8(4) . . . . ?
O1' Li O4 C13L 122.2(7) . . . . ?
O3 Li O4 C13L 3.0(8) . . . . ?
C16L O4 C13L C14L 39.1(5) . . . . ?
Li O4 C13L C14L -129.2(5) . . . . ?
O4 C13L C14L C15L -27.3(5) . . . . ?
C13L C14L C15L C16L 6.0(6) . . . . ?
C13L O4 C16L C15L -35.3(5) . . . . ?
Li O4 C16L C15L 133.8(4) . . . . ?
C14L C15L C16L O4 17.5(5) . . . . ?
C11 Si1 C1 C8 127.7(3) . . . . ?
C10 Si1 C1 C8 -113.1(3) . . . . ?
C9 Si1 C1 C8 6.7(4) . . . . ?
C11 Si1 C1 C2 -55.4(3) . . . . ?
C10 Si1 C1 C2 63.7(3) . . . . ?
C9 Si1 C1 C2 -176.5(3) . . . . ?
C11 Si1 C1 Ho 35.6(4) . . . . ?
C10 Si1 C1 Ho 154.8(3) . . . . ?
C9 Si1 C1 Ho -85.4(3) . . . . ?
C7 Ho C1 C8 18.4(2) . . . . ?
C22 Ho C1 C8 -132.2(2) . . . . ?
C18 Ho C1 C8 -29.3(4) . . . . ?
C21 Ho C1 C8 -100.9(2) . . . . ?
C16 Ho C1 C8 -179.8(2) . . . . ?
C15 Ho C1 C8 -159.7(2) . . . . ?
C19 Ho C1 C8 -49.1(3) . . . . ?
C3 Ho C1 C8 126.2(3) . . . . ?
C4 Ho C1 C8 102.4(2) . . . . ?
C17 Ho C1 C8 161.5(8) . . . . ?
C5 Ho C1 C8 72.6(2) . . . . ?
C7 Ho C1 C2 -126.1(3) . . . . ?
C22 Ho C1 C2 83.3(2) . . . . ?
C8 Ho C1 C2 -144.5(4) . . . . ?
C18 Ho C1 C2 -173.9(3) . . . . ?
C21 Ho C1 C2 114.6(2) . . . . ?
C16 Ho C1 C2 35.7(3) . . . . ?
C15 Ho C1 C2 55.8(2) . . . . ?
C19 Ho C1 C2 166.4(2) . . . . ?
C3 Ho C1 C2 -18.3(2) . . . . ?
C4 Ho C1 C2 -42.1(2) . . . . ?
C17 Ho C1 C2 17.0(10) . . . . ?
C5 Ho C1 C2 -71.9(2) . . . . ?
C7 Ho C1 Si1 127.4(3) . . . . ?
C22 Ho C1 Si1 -23.1(3) . . . . ?
C8 Ho C1 Si1 109.1(4) . . . . ?
C18 Ho C1 Si1 79.7(4) . . . . ?
C21 Ho C1 Si1 8.2(3) . . . . ?
C16 Ho C1 Si1 -70.7(4) . . . . ?
C15 Ho C1 Si1 -50.6(3) . . . . ?
C19 Ho C1 Si1 60.0(3) . . . . ?
C3 Ho C1 Si1 -124.8(3) . . . . ?
C4 Ho C1 Si1 -148.6(3) . . . . ?
C17 Ho C1 Si1 -89.4(10) . . . . ?
C5 Ho C1 Si1 -178.4(3) . . . . ?
C8 C1 C2 C3 -0.8(8) . . . . ?
Si1 C1 C2 C3 -177.0(4) . . . . ?
Ho C1 C2 C3 47.0(5) . . . . ?
C8 C1 C2 Ho -47.8(4) . . . . ?
Si1 C1 C2 Ho 136.0(2) . . . . ?
C7 Ho C2 C3 -102.9(2) . . . . ?
C22 Ho C2 C3 113.0(2) . . . . ?
C8 Ho C2 C3 -127.5(3) . . . . ?
C18 Ho C2 C3 17.0(10) . . . . ?
C21 Ho C2 C3 141.8(2) . . . . ?
C16 Ho C2 C3 55.6(3) . . . . ?
C15 Ho C2 C3 81.4(2) . . . . ?
C19 Ho C2 C3 -177.3(3) . . . . ?
C4 Ho C2 C3 -18.6(2) . . . . ?
C17 Ho C2 C3 35.9(3) . . . . ?
C5 Ho C2 C3 -42.6(2) . . . . ?
C7 Ho C2 C1 45.2(2) . . . . ?
C22 Ho C2 C1 -99.0(2) . . . . ?
C8 Ho C2 C1 20.5(2) . . . . ?
C18 Ho C2 C1 165.0(8) . . . . ?
C21 Ho C2 C1 -70.2(2) . . . . ?
C16 Ho C2 C1 -156.4(2) . . . . ?
C15 Ho C2 C1 -130.5(2) . . . . ?
C19 Ho C2 C1 -29.3(4) . . . . ?
C3 Ho C2 C1 148.0(4) . . . . ?
C4 Ho C2 C1 129.4(3) . . . . ?
C17 Ho C2 C1 -176.0(2) . . . . ?
C5 Ho C2 C1 105.5(2) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
Ho C2 C3 C4 47.5(5) . . . . ?
C1 C2 C3 Ho -47.1(5) . . . . ?
C7 Ho C3 C2 74.3(2) . . . . ?
C22 Ho C3 C2 -71.0(2) . . . . ?
C8 Ho C3 C2 43.8(2) . . . . ?
C18 Ho C3 C2 -175.8(2) . . . . ?
C21 Ho C3 C2 -49.1(3) . . . . ?
C16 Ho C3 C2 -130.6(2) . . . . ?
C15 Ho C3 C2 -99.6(2) . . . . ?
C19 Ho C3 C2 173.4(8) . . . . ?
C4 Ho C3 C2 147.8(4) . . . . ?
C17 Ho C3 C2 -155.9(2) . . . . ?
C5 Ho C3 C2 128.9(3) . . . . ?
C7 Ho C3 C4 -73.5(2) . . . . ?
C22 Ho C3 C4 141.2(2) . . . . ?
C8 Ho C3 C4 -104.0(2) . . . . ?
C18 Ho C3 C4 36.4(3) . . . . ?
C21 Ho C3 C4 163.1(2) . . . . ?
C16 Ho C3 C4 81.6(2) . . . . ?
C15 Ho C3 C4 112.6(2) . . . . ?
C19 Ho C3 C4 25.6(10) . . . . ?
C17 Ho C3 C4 56.3(3) . . . . ?
C5 Ho C3 C4 -18.9(2) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
Ho C3 C4 C5 47.8(5) . . . . ?
C2 C3 C4 Ho -47.6(5) . . . . ?
C7 Ho C4 C3 103.5(2) . . . . ?
C22 Ho C4 C3 -48.8(3) . . . . ?
C8 Ho C4 C3 73.0(2) . . . . ?
C18 Ho C4 C3 -155.7(2) . . . . ?
C21 Ho C4 C3 -34.6(4) . . . . ?
C16 Ho C4 C3 -99.4(2) . . . . ?
C15 Ho C4 C3 -70.0(2) . . . . ?
C19 Ho C4 C3 -174.0(2) . . . . ?
C17 Ho C4 C3 -130.0(2) . . . . ?
C5 Ho C4 C3 147.3(4) . . . . ?
C7 Ho C4 C5 -43.7(2) . . . . ?
C22 Ho C4 C5 163.9(2) . . . . ?
C8 Ho C4 C5 -74.3(2) . . . . ?
C18 Ho C4 C5 57.1(3) . . . . ?
C21 Ho C4 C5 178.1(3) . . . . ?
C16 Ho C4 C5 113.4(2) . . . . ?
C15 Ho C4 C5 142.7(2) . . . . ?
C19 Ho C4 C5 38.7(3) . . . . ?
C3 Ho C4 C5 -147.3(4) . . . . ?
C17 Ho C4 C5 82.8(2) . . . . ?
C3 C4 C5 C6 -0.6(9) . . . . ?
Ho C4 C5 C6 47.2(5) . . . . ?
C3 C4 C5 Ho -47.8(5) . . . . ?
C7 Ho C5 C4 127.6(3) . . . . ?
C22 Ho C5 C4 -31.5(4) . . . . ?
C8 Ho C5 C4 102.9(2) . . . . ?
C18 Ho C5 C4 -129.3(2) . . . . ?
C21 Ho C5 C4 -173.9(10) . . . . ?
C16 Ho C5 C4 -69.3(2) . . . . ?
C15 Ho C5 C4 -46.1(3) . . . . ?
C19 Ho C5 C4 -154.4(2) . . . . ?
C3 Ho C5 C4 18.9(2) . . . . ?
C17 Ho C5 C4 -98.5(2) . . . . ?
C7 Ho C5 C6 -20.5(2) . . . . ?
C22 Ho C5 C6 -179.6(3) . . . . ?
C8 Ho C5 C6 -45.2(2) . . . . ?
C18 Ho C5 C6 82.5(2) . . . . ?
C21 Ho C5 C6 38.0(12) . . . . ?
C16 Ho C5 C6 142.5(2) . . . . ?
C15 Ho C5 C6 165.8(2) . . . . ?
C19 Ho C5 C6 57.5(3) . . . . ?
C3 Ho C5 C6 -129.2(3) . . . . ?
C4 Ho C5 C6 -148.1(4) . . . . ?
C17 Ho C5 C6 113.4(2) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
Ho C5 C6 C7 47.2(4) . . . . ?
C4 C5 C6 Si2 179.0(4) . . . . ?
Ho C5 C6 Si2 -133.9(3) . . . . ?
C4 C5 C6 Ho -47.1(5) . . . . ?
C13 Si2 C6 C5 138.6(3) . . . . ?
C12 Si2 C6 C5 19.1(4) . . . . ?
C14 Si2 C6 C5 -101.6(3) . . . . ?
C13 Si2 C6 C7 -42.2(4) . . . . ?
C12 Si2 C6 C7 -161.8(3) . . . . ?
C14 Si2 C6 C7 77.5(3) . . . . ?
C13 Si2 C6 Ho 45.0(4) . . . . ?
C12 Si2 C6 Ho -74.5(3) . . . . ?
C14 Si2 C6 Ho 164.7(3) . . . . ?
C7 Ho C6 C5 145.0(4) . . . . ?
C22 Ho C6 C5 178(14) . . . . ?
C8 Ho C6 C5 126.3(3) . . . . ?
C18 Ho C6 C5 -98.9(2) . . . . ?
C21 Ho C6 C5 -172.7(2) . . . . ?
C16 Ho C6 C5 -46.4(3) . . . . ?
C15 Ho C6 C5 -27.0(4) . . . . ?
C19 Ho C6 C5 -129.5(2) . . . . ?
C3 Ho C6 C5 42.3(2) . . . . ?
C4 Ho C6 C5 18.4(2) . . . . ?
C17 Ho C6 C5 -69.7(2) . . . . ?
C22 Ho C6 C7 33.4(15) . . . . ?
C8 Ho C6 C7 -18.6(2) . . . . ?
C18 Ho C6 C7 116.2(2) . . . . ?
C21 Ho C6 C7 42.3(3) . . . . ?
C16 Ho C6 C7 168.6(2) . . . . ?
C15 Ho C6 C7 -171.9(3) . . . . ?
C19 Ho C6 C7 85.6(2) . . . . ?
C3 Ho C6 C7 -102.6(2) . . . . ?
C4 Ho C6 C7 -126.6(3) . . . . ?
C17 Ho C6 C7 145.4(2) . . . . ?
C5 Ho C6 C7 -145.0(4) . . . . ?
C7 Ho C6 Si2 -104.2(4) . . . . ?
C22 Ho C6 Si2 -70.8(14) . . . . ?
C8 Ho C6 Si2 -122.8(3) . . . . ?
C18 Ho C6 Si2 12.0(3) . . . . ?
C21 Ho C6 Si2 -61.8(4) . . . . ?
C16 Ho C6 Si2 64.4(3) . . . . ?
C15 Ho C6 Si2 83.9(4) . . . . ?
C19 Ho C6 Si2 -18.6(3) . . . . ?
C3 Ho C6 Si2 153.2(3) . . . . ?
C4 Ho C6 Si2 129.3(3) . . . . ?
C17 Ho C6 Si2 41.2(3) . . . . ?
C5 Ho C6 Si2 110.9(4) . . . . ?
C5 C6 C7 C8 0.9(8) . . . . ?
Si2 C6 C7 C8 -178.0(4) . . . . ?
Ho C6 C7 C8 48.8(5) . . . . ?
C5 C6 C7 Ho -47.8(4) . . . . ?
Si2 C6 C7 Ho 133.2(2) . . . . ?
C22 Ho C7 C8 37.3(3) . . . . ?
C18 Ho C7 C8 144.7(2) . . . . ?
C21 Ho C7 C8 59.0(3) . . . . ?
C16 Ho C7 C8 -170.5(3) . . . . ?
C15 Ho C7 C8 -1.8(13) . . . . ?
C19 Ho C7 C8 115.3(2) . . . . ?
C3 Ho C7 C8 -73.4(2) . . . . ?
C4 Ho C7 C8 -103.4(2) . . . . ?
C17 Ho C7 C8 168.2(2) . . . . ?
C5 Ho C7 C8 -127.8(3) . . . . ?
C22 Ho C7 C6 -174.9(2) . . . . ?
C8 Ho C7 C6 147.8(4) . . . . ?
C18 Ho C7 C6 -67.4(2) . . . . ?
C21 Ho C7 C6 -153.1(2) . . . . ?
C16 Ho C7 C6 -22.7(4) . . . . ?
C15 Ho C7 C6 146.0(11) . . . . ?
C19 Ho C7 C6 -96.9(2) . . . . ?
C3 Ho C7 C6 74.4(2) . . . . ?
C4 Ho C7 C6 44.4(2) . . . . ?
C17 Ho C7 C6 -43.9(3) . . . . ?
C5 Ho C7 C6 20.1(2) . . . . ?
C6 C7 C8 C1 -1.4(9) . . . . ?
Ho C7 C8 C1 47.8(5) . . . . ?
C6 C7 C8 Ho -49.2(5) . . . . ?
C2 C1 C8 C7 1.1(8) . . . . ?
Si1 C1 C8 C7 177.3(4) . . . . ?
Ho C1 C8 C7 -47.1(5) . . . . ?
C2 C1 C8 Ho 48.2(4) . . . . ?
Si1 C1 C8 Ho -135.6(2) . . . . ?
C22 Ho C8 C7 -156.4(2) . . . . ?
C18 Ho C8 C7 -45.4(3) . . . . ?
C21 Ho C8 C7 -129.3(2) . . . . ?
C16 Ho C8 C7 149.4(9) . . . . ?
C15 Ho C8 C7 179.7(2) . . . . ?
C19 Ho C8 C7 -69.5(2) . . . . ?
C3 Ho C8 C7 103.5(2) . . . . ?
C4 Ho C8 C7 73.6(2) . . . . ?
C17 Ho C8 C7 -24.6(5) . . . . ?
C5 Ho C8 C7 43.6(2) . . . . ?
C7 Ho C8 C1 -148.4(4) . . . . ?
C22 Ho C8 C1 55.1(3) . . . . ?
C18 Ho C8 C1 166.2(2) . . . . ?
C21 Ho C8 C1 82.3(2) . . . . ?
C16 Ho C8 C1 0.9(11) . . . . ?
C15 Ho C8 C1 31.2(3) . . . . ?
C19 Ho C8 C1 142.1(2) . . . . ?
C3 Ho C8 C1 -44.9(2) . . . . ?
C4 Ho C8 C1 -74.8(2) . . . . ?
C17 Ho C8 C1 -173.0(3) . . . . ?
C5 Ho C8 C1 -104.9(2) . . . . ?
C25 Si3 C15 C16 155.5(3) . . . . ?
C24 Si3 C15 C16 -85.6(3) . . . . ?
C23 Si3 C15 C16 34.0(4) . . . . ?
C25 Si3 C15 C22 -26.2(4) . . . . ?
C24 Si3 C15 C22 92.6(3) . . . . ?
C23 Si3 C15 C22 -147.7(3) . . . . ?
C25 Si3 C15 Ho 64.6(3) . . . . ?
C24 Si3 C15 Ho -176.6(3) . . . . ?
C23 Si3 C15 Ho -56.9(3) . . . . ?
C7 Ho C15 C16 -170.8(11) . . . . ?
C22 Ho C15 C16 143.6(4) . . . . ?
C8 Ho C15 C16 -172.4(2) . . . . ?
C18 Ho C15 C16 41.9(2) . . . . ?
C21 Ho C15 C16 125.3(3) . . . . ?
C19 Ho C15 C16 72.0(2) . . . . ?
C3 Ho C15 C16 -99.3(2) . . . . ?
C4 Ho C15 C16 -70.4(2) . . . . ?
C17 Ho C15 C16 18.4(2) . . . . ?
C5 Ho C15 C16 -48.3(3) . . . . ?
C7 Ho C15 C22 45.6(13) . . . . ?
C8 Ho C15 C22 44.0(3) . . . . ?
C18 Ho C15 C22 -101.7(2) . . . . ?
C21 Ho C15 C22 -18.4(2) . . . . ?
C16 Ho C15 C22 -143.6(4) . . . . ?
C19 Ho C15 C22 -71.7(2) . . . . ?
C3 Ho C15 C22 117.1(2) . . . . ?
C4 Ho C15 C22 146.0(2) . . . . ?
C17 Ho C15 C22 -125.2(3) . . . . ?
C5 Ho C15 C22 168.1(2) . . . . ?
C7 Ho C15 Si3 -63.2(13) . . . . ?
C22 Ho C15 Si3 -108.7(4) . . . . ?
C8 Ho C15 Si3 -64.7(4) . . . . ?
C18 Ho C15 Si3 149.6(3) . . . . ?
C21 Ho C15 Si3 -127.1(3) . . . . ?
C16 Ho C15 Si3 107.6(4) . . . . ?
C19 Ho C15 Si3 179.6(3) . . . . ?
C3 Ho C15 Si3 8.4(3) . . . . ?
C4 Ho C15 Si3 37.2(3) . . . . ?
C17 Ho C15 Si3 126.1(3) . . . . ?
C5 Ho C15 Si3 59.4(3) . . . . ?
C22 C15 C16 C17 1.8(8) . . . . ?
Si3 C15 C16 C17 179.7(4) . . . . ?
Ho C15 C16 C17 -47.3(5) . . . . ?
C22 C15 C16 Ho 49.1(4) . . . . ?
Si3 C15 C16 Ho -133.0(2) . . . . ?
C7 Ho C16 C17 -34.4(4) . . . . ?
C22 Ho C16 C17 126.9(3) . . . . ?
C8 Ho C16 C17 -175.4(9) . . . . ?
C18 Ho C16 C17 18.1(2) . . . . ?
C21 Ho C16 C17 102.1(3) . . . . ?
C15 Ho C16 C17 148.0(4) . . . . ?
C19 Ho C16 C17 42.4(2) . . . . ?
C3 Ho C16 C17 -130.2(3) . . . . ?
C4 Ho C16 C17 -99.7(3) . . . . ?
C5 Ho C16 C17 -70.9(3) . . . . ?
C7 Ho C16 C15 177.6(3) . . . . ?
C22 Ho C16 C15 -21.1(2) . . . . ?
C8 Ho C16 C15 36.6(11) . . . . ?
C18 Ho C16 C15 -130.0(3) . . . . ?
C21 Ho C16 C15 -45.9(2) . . . . ?
C19 Ho C16 C15 -105.6(2) . . . . ?
C3 Ho C16 C15 81.7(2) . . . . ?
C4 Ho C16 C15 112.3(2) . . . . ?
C17 Ho C16 C15 -148.0(4) . . . . ?
C5 Ho C16 C15 141.0(2) . . . . ?
C15 C16 C17 C18 2.0(9) . . . . ?
Ho C16 C17 C18 -45.3(5) . . . . ?
C15 C16 C17 Ho 47.3(5) . . . . ?
C7 Ho C17 C16 162.7(2) . . . . ?
C22 Ho C17 C16 -44.3(2) . . . . ?
C8 Ho C17 C16 178.4(3) . . . . ?
C18 Ho C17 C16 -148.9(4) . . . . ?
C21 Ho C17 C16 -74.9(3) . . . . ?
C15 Ho C17 C16 -18.6(2) . . . . ?
C19 Ho C17 C16 -129.2(3) . . . . ?
C3 Ho C17 C16 56.0(3) . . . . ?
C4 Ho C17 C16 81.4(3) . . . . ?
C5 Ho C17 C16 112.0(3) . . . . ?
C7 Ho C17 C18 -48.5(3) . . . . ?
C22 Ho C17 C18 104.5(3) . . . . ?
C8 Ho C17 C18 -32.8(5) . . . . ?
C21 Ho C17 C18 74.0(2) . . . . ?
C16 Ho C17 C18 148.9(4) . . . . ?
C15 Ho C17 C18 130.3(3) . . . . ?
C19 Ho C17 C18 19.6(2) . . . . ?
C3 Ho C17 C18 -155.2(2) . . . . ?
C4 Ho C17 C18 -129.8(3) . . . . ?
C5 Ho C17 C18 -99.1(3) . . . . ?
C16 C17 C18 C19 -4.1(8) . . . . ?
Ho C17 C18 C19 -49.5(5) . . . . ?
C16 C17 C18 Ho 45.4(5) . . . . ?
C7 Ho C18 C19 -72.1(3) . . . . ?
C22 Ho C18 C19 73.4(2) . . . . ?
C8 Ho C18 C19 -49.7(3) . . . . ?
C21 Ho C18 C19 43.1(2) . . . . ?
C16 Ho C18 C19 128.0(3) . . . . ?
C15 Ho C18 C19 104.3(2) . . . . ?
C3 Ho C18 C19 -176.8(2) . . . . ?
C4 Ho C18 C19 -157.4(2) . . . . ?
C17 Ho C18 C19 146.0(4) . . . . ?
C5 Ho C18 C19 -131.8(2) . . . . ?
C7 Ho C18 C17 141.9(2) . . . . ?
C22 Ho C18 C17 -72.6(3) . . . . ?
C8 Ho C18 C17 164.3(2) . . . . ?
C21 Ho C18 C17 -102.9(3) . . . . ?
C16 Ho C18 C17 -18.0(2) . . . . ?
C15 Ho C18 C17 -41.7(2) . . . . ?
C19 Ho C18 C17 -146.0(4) . . . . ?
C3 Ho C18 C17 37.2(3) . . . . ?
C4 Ho C18 C17 56.6(3) . . . . ?
C5 Ho C18 C17 82.2(3) . . . . ?
C17 C18 C19 C20 1.0(9) . . . . ?
Ho C18 C19 C20 -48.6(5) . . . . ?
C17 C18 C19 Ho 49.6(5) . . . . ?
C7 Ho C19 C18 112.2(2) . . . . ?
C22 Ho C19 C18 -103.8(2) . . . . ?
C8 Ho C19 C18 141.5(2) . . . . ?
C21 Ho C19 C18 -128.1(3) . . . . ?
C16 Ho C19 C18 -43.5(2) . . . . ?
C15 Ho C19 C18 -73.6(2) . . . . ?
C3 Ho C19 C18 13.4(10) . . . . ?
C4 Ho C19 C18 34.0(3) . . . . ?
C17 Ho C19 C18 -19.7(2) . . . . ?
C5 Ho C19 C18 54.7(3) . . . . ?
C7 Ho C19 C20 -99.7(2) . . . . ?
C22 Ho C19 C20 44.3(2) . . . . ?
C8 Ho C19 C20 -70.4(2) . . . . ?
C18 Ho C19 C20 148.1(4) . . . . ?
C21 Ho C19 C20 20.1(2) . . . . ?
C16 Ho C19 C20 104.6(2) . . . . ?
C15 Ho C19 C20 74.6(2) . . . . ?
C3 Ho C19 C20 161.5(8) . . . . ?
C4 Ho C19 C20 -177.8(2) . . . . ?
C17 Ho C19 C20 128.5(3) . . . . ?
C5 Ho C19 C20 -157.1(2) . . . . ?
C18 C19 C20 C21 1.7(8) . . . . ?
Ho C19 C20 C21 -46.2(4) . . . . ?
C18 C19 C20 Si4 -177.5(4) . . . . ?
Ho C19 C20 Si4 134.6(2) . . . . ?
C18 C19 C20 Ho 47.9(5) . . . . ?
C26 Si4 C20 C19 54.1(4) . . . . ?
C28 Si4 C20 C19 173.5(3) . . . . ?
C27 Si4 C20 C19 -64.7(4) . . . . ?
C26 Si4 C20 C21 -125.2(3) . . . . ?
C28 Si4 C20 C21 -5.8(4) . . . . ?
C27 Si4 C20 C21 116.0(3) . . . . ?
C26 Si4 C20 Ho 142.8(3) . . . . ?
C28 Si4 C20 Ho -97.8(3) . . . . ?
C27 Si4 C20 Ho 24.0(4) . . . . ?
C7 Ho C20 C19 83.1(2) . . . . ?
C22 Ho C20 C19 -127.2(3) . . . . ?
C8 Ho C20 C19 114.5(2) . . . . ?
C18 Ho C20 C19 -18.5(2) . . . . ?
C21 Ho C20 C19 -145.3(3) . . . . ?
C16 Ho C20 C19 -72.8(2) . . . . ?
C15 Ho C20 C19 -103.4(2) . . . . ?
C3 Ho C20 C19 -172.8(3) . . . . ?
C4 Ho C20 C19 9.6(10) . . . . ?
C17 Ho C20 C19 -43.0(2) . . . . ?
C5 Ho C20 C19 34.9(3) . . . . ?
C7 Ho C20 C21 -131.6(2) . . . . ?
C22 Ho C20 C21 18.1(2) . . . . ?
C8 Ho C20 C21 -100.2(2) . . . . ?
C18 Ho C20 C21 126.8(3) . . . . ?
C16 Ho C20 C21 72.5(2) . . . . ?
C15 Ho C20 C21 41.9(2) . . . . ?
C19 Ho C20 C21 145.3(3) . . . . ?
C3 Ho C20 C21 -27.5(4) . . . . ?
C4 Ho C20 C21 154.9(8) . . . . ?
C17 Ho C20 C21 102.3(2) . . . . ?
C5 Ho C20 C21 -179.8(2) . . . . ?
C7 Ho C20 Si4 -21.8(3) . . . . ?
C22 Ho C20 Si4 127.9(3) . . . . ?
C8 Ho C20 Si4 9.5(3) . . . . ?
C18 Ho C20 Si4 -123.4(3) . . . . ?
C21 Ho C20 Si4 109.8(4) . . . . ?
C16 Ho C20 Si4 -177.7(3) . . . . ?
C15 Ho C20 Si4 151.7(3) . . . . ?
C19 Ho C20 Si4 -104.9(4) . . . . ?
C3 Ho C20 Si4 82.3(4) . . . . ?
C4 Ho C20 Si4 -95.3(9) . . . . ?
C17 Ho C20 Si4 -147.9(3) . . . . ?
C5 Ho C20 Si4 -70.0(4) . . . . ?
C19 C20 C21 C22 -0.1(8) . . . . ?
Si4 C20 C21 C22 179.0(4) . . . . ?
Ho C20 C21 C22 -46.4(5) . . . . ?
C19 C20 C21 Ho 46.3(4) . . . . ?
Si4 C20 C21 Ho -134.5(2) . . . . ?
C7 Ho C21 C22 -155.1(2) . . . . ?
C8 Ho C21 C22 -128.2(2) . . . . ?
C18 Ho C21 C22 104.5(2) . . . . ?
C16 Ho C21 C22 43.9(2) . . . . ?
C15 Ho C21 C22 18.5(2) . . . . ?
C19 Ho C21 C22 128.9(3) . . . . ?
C3 Ho C21 C22 -44.2(3) . . . . ?
C4 Ho C21 C22 -22.5(4) . . . . ?
C17 Ho C21 C22 74.2(2) . . . . ?
C5 Ho C21 C22 149.7(10) . . . . ?
C7 Ho C21 C20 56.1(2) . . . . ?
C22 Ho C21 C20 -148.9(3) . . . . ?
C8 Ho C21 C20 83.0(2) . . . . ?
C18 Ho C21 C20 -44.3(2) . . . . ?
C16 Ho C21 C20 -104.9(2) . . . . ?
C15 Ho C21 C20 -130.4(2) . . . . ?
C19 Ho C21 C20 -20.0(2) . . . . ?
C3 Ho C21 C20 167.0(2) . . . . ?
C4 Ho C21 C20 -171.4(3) . . . . ?
C17 Ho C21 C20 -74.7(2) . . . . ?
C5 Ho C21 C20 0.9(12) . . . . ?
C20 C21 C22 C15 -1.0(8) . . . . ?
Ho C21 C22 C15 -48.3(5) . . . . ?
C20 C21 C22 Ho 47.4(5) . . . . ?
C16 C15 C22 C21 -1.2(8) . . . . ?
Si3 C15 C22 C21 -179.1(4) . . . . ?
Ho C15 C22 C21 48.3(5) . . . . ?
C16 C15 C22 Ho -49.5(4) . . . . ?
Si3 C15 C22 Ho 132.6(2) . . . . ?
C7 Ho C22 C21 39.5(3) . . . . ?
C8 Ho C22 C21 60.1(2) . . . . ?
C18 Ho C22 C21 -72.5(2) . . . . ?
C16 Ho C22 C21 -127.3(3) . . . . ?
C15 Ho C22 C21 -148.3(3) . . . . ?
C19 Ho C22 C21 -42.4(2) . . . . ?
C3 Ho C22 C21 145.6(2) . . . . ?
C4 Ho C22 C21 169.0(2) . . . . ?
C17 Ho C22 C21 -102.6(2) . . . . ?
C5 Ho C22 C21 -171.7(3) . . . . ?
C7 Ho C22 C15 -172.2(2) . . . . ?
C8 Ho C22 C15 -151.6(2) . . . . ?
C18 Ho C22 C15 75.8(2) . . . . ?
C21 Ho C22 C15 148.3(3) . . . . ?
C16 Ho C22 C15 21.0(2) . . . . ?
C19 Ho C22 C15 105.9(2) . . . . ?
C3 Ho C22 C15 -66.1(2) . . . . ?
C4 Ho C22 C15 -42.7(3) . . . . ?
C17 Ho C22 C15 45.7(2) . . . . ?
C5 Ho C22 C15 -23.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        29.37
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.954
_refine_diff_density_min         -2.229
_refine_diff_density_rms         0.114


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

data_ip409
_database_code_depnum_ccdc_archive 'CCDC 1052367'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H80 Li O4 Si4 Tm'
_chemical_formula_weight         961.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.358(2)
_cell_length_b                   11.657(2)
_cell_length_c                   19.603(4)
_cell_angle_alpha                87.12(3)
_cell_angle_beta                 82.38(3)
_cell_angle_gamma                77.39(3)
_cell_volume                     2509.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    60835
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      29.61

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    1.899
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.3176
_exptl_absorpt_correction_T_max  0.3338
_exptl_crystal_size_rad          0.4200
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26239
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         28.28
_reflns_number_total             12330
_reflns_number_gt                11776
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0699P)²+0.1078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12330
_refine_ls_number_parameters     579
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.003
_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
Tm Tm 0.597418(8) 0.532383(8) 0.735256(5) 0.01759(5) Uani 1 1 d . . .
Si1 Si 0.88625(7) 0.54783(8) 0.84727(4) 0.02751(16) Uani 1 1 d . . .
Si2 Si 0.71911(8) 0.30516(7) 0.56920(4) 0.02825(16) Uani 1 1 d . . .
Si3 Si 0.33377(7) 0.64967(8) 0.89954(4) 0.02638(15) Uani 1 1 d . . .
Si4 Si 0.72978(9) 0.81259(8) 0.62879(4) 0.03411(19) Uani 1 1 d . . .
Li Li 0.8422(5) -0.1006(5) 0.2103(3) 0.0319(10) Uani 1 1 d . . .
O1 O 0.834(3) -0.216(3) 0.2818(11) 0.039(4) Uani 0.433(15) 1 d PDU A 1
C1L C 0.910(2) -0.223(2) 0.3355(9) 0.035(3) Uani 0.433(15) 1 d PDU A 1
H1L1 H 0.9136 -0.1440 0.3497 0.042 Uiso 0.433(15) 1 calc PR A 1
H1L2 H 0.9936 -0.2672 0.3203 0.042 Uiso 0.433(15) 1 calc PR A 1
C2L C 0.8497(14) -0.2882(13) 0.3936(6) 0.051(3) Uani 0.433(15) 1 d PDU A 1
H2L1 H 0.9096 -0.3308 0.4235 0.062 Uiso 0.433(15) 1 calc PR A 1
H2L2 H 0.7848 -0.2335 0.4220 0.062 Uiso 0.433(15) 1 calc PR A 1
C3L C 0.7975(13) -0.3725(11) 0.3572(5) 0.055(3) Uani 0.433(15) 1 d PDU A 1
H3L1 H 0.7249 -0.3916 0.3853 0.066 Uiso 0.433(15) 1 calc PR A 1
H3L2 H 0.8584 -0.4462 0.3467 0.066 Uiso 0.433(15) 1 calc PR A 1
C4L C 0.7644(18) -0.3058(17) 0.2923(7) 0.057(5) Uani 0.433(15) 1 d PDU A 1
H4L1 H 0.7840 -0.3592 0.2528 0.068 Uiso 0.433(15) 1 calc PR A 1
H4L2 H 0.6763 -0.2700 0.2971 0.068 Uiso 0.433(15) 1 calc PR A 1
O1' O 0.836(2) -0.233(2) 0.2746(8) 0.038(3) Uani 0.567(15) 1 d PDU A 2
C1L' C 0.9098(18) -0.2430(19) 0.3290(9) 0.053(5) Uani 0.567(15) 1 d PDU A 2
H1L3 H 0.8974 -0.1665 0.3516 0.063 Uiso 0.567(15) 1 calc PR A 2
H1L4 H 0.9968 -0.2681 0.3109 0.063 Uiso 0.567(15) 1 calc PR A 2
C2L' C 0.8708(8) -0.3346(10) 0.3798(6) 0.053(3) Uani 0.567(15) 1 d PDU A 2
H2L3 H 0.9122 -0.4154 0.3660 0.064 Uiso 0.567(15) 1 calc PR A 2
H2L4 H 0.8861 -0.3215 0.4271 0.064 Uiso 0.567(15) 1 calc PR A 2
C3L' C 0.7371(7) -0.3112(8) 0.3737(4) 0.049(2) Uani 0.567(15) 1 d PDU A 2
H3L3 H 0.7032 -0.3813 0.3878 0.059 Uiso 0.567(15) 1 calc PR A 2
H3L4 H 0.6918 -0.2442 0.4023 0.059 Uiso 0.567(15) 1 calc PR A 2
C4L' C 0.7319(12) -0.2827(12) 0.2986(6) 0.051(3) Uani 0.567(15) 1 d PDU A 2
H4L3 H 0.7349 -0.3548 0.2732 0.061 Uiso 0.567(15) 1 calc PR A 2
H4L4 H 0.6557 -0.2256 0.2918 0.061 Uiso 0.567(15) 1 calc PR A 2
O2 O 0.7232(2) -0.1009(2) 0.14903(14) 0.0425(6) Uani 1 1 d . A .
C5L C 0.6039(4) -0.0290(4) 0.1604(2) 0.0521(10) Uani 1 1 d . . .
H5LA H 0.6068 0.0509 0.1739 0.063 Uiso 1 1 calc R A .
H5LB H 0.5527 -0.0638 0.1970 0.063 Uiso 1 1 calc R . .
C6L C 0.5546(5) -0.0249(4) 0.0924(3) 0.0627(13) Uani 1 1 d . A .
H6LA H 0.4647 -0.0112 0.0990 0.075 Uiso 1 1 calc R . .
H6LB H 0.5800 0.0375 0.0616 0.075 Uiso 1 1 calc R . .
C7L C 0.6099(5) -0.1436(4) 0.0645(3) 0.0612(12) Uani 1 1 d . . .
H7LA H 0.6256 -0.1402 0.0137 0.073 Uiso 1 1 calc R A .
H7LB H 0.5561 -0.1993 0.0785 0.073 Uiso 1 1 calc R . .
C8L C 0.7265(5) -0.1797(4) 0.0954(3) 0.0645(14) Uani 1 1 d . A .
H8LA H 0.7357 -0.2612 0.1141 0.077 Uiso 1 1 calc R . .
H8LB H 0.7964 -0.1764 0.0599 0.077 Uiso 1 1 calc R . .
O3 O 1.0081(12) -0.108(2) 0.1682(8) 0.037(3) Uani 0.560(15) 1 d PDU A 1
C9L C 1.0429(11) -0.0860(16) 0.0966(7) 0.048(3) Uani 0.560(15) 1 d PDU A 1
H9L1 H 1.0010 -0.0065 0.0824 0.058 Uiso 0.560(15) 1 calc PR A 1
H9L2 H 1.0217 -0.1446 0.0682 0.058 Uiso 0.560(15) 1 calc PR A 1
C10L C 1.1775(7) -0.0959(10) 0.0882(4) 0.056(3) Uani 0.560(15) 1 d PDU A 1
H10D H 1.2019 -0.0374 0.0540 0.067 Uiso 0.560(15) 1 calc PR A 1
H10E H 1.2213 -0.1756 0.0736 0.067 Uiso 0.560(15) 1 calc PR A 1
C11L C 1.2031(11) -0.0712(12) 0.1601(5) 0.050(3) Uani 0.560(15) 1 d PDU A 1
H11D H 1.2880 -0.1068 0.1674 0.060 Uiso 0.560(15) 1 calc PR A 1
H11E H 1.1862 0.0142 0.1684 0.060 Uiso 0.560(15) 1 calc PR A 1
C12L C 1.1138(13) -0.1307(15) 0.2046(6) 0.037(2) Uani 0.560(15) 1 d PDU A 1
H12D H 1.1470 -0.2162 0.2092 0.045 Uiso 0.560(15) 1 calc PR A 1
H12E H 1.0937 -0.0966 0.2511 0.045 Uiso 0.560(15) 1 calc PR A 1
O3' O 0.9985(17) -0.109(3) 0.1598(11) 0.040(4) Uani 0.440(15) 1 d PDU A 2
C9' C 1.0212(15) -0.069(2) 0.0897(10) 0.057(5) Uani 0.440(15) 1 d PDU A 2
H9'1 H 0.9504 -0.0100 0.0766 0.069 Uiso 0.440(15) 1 calc PR A 2
H9'2 H 1.0391 -0.1353 0.0577 0.069 Uiso 0.440(15) 1 calc PR A 2
C10' C 1.1297(11) -0.0151(12) 0.0891(6) 0.064(4) Uani 0.440(15) 1 d PDU A 2
H10H H 1.1048 0.0676 0.1038 0.077 Uiso 0.440(15) 1 calc PR A 2
H10K H 1.1762 -0.0176 0.0425 0.077 Uiso 0.440(15) 1 calc PR A 2
C11' C 1.2036(14) -0.0898(16) 0.1395(9) 0.062(5) Uani 0.440(15) 1 d PDU A 2
H11L H 1.2443 -0.0416 0.1649 0.075 Uiso 0.440(15) 1 calc PR A 2
H11M H 1.2661 -0.1527 0.1155 0.075 Uiso 0.440(15) 1 calc PR A 2
C12' C 1.1128(19) -0.142(2) 0.1878(8) 0.048(5) Uani 0.440(15) 1 d PDU A 2
H12N H 1.1394 -0.2283 0.1908 0.058 Uiso 0.440(15) 1 calc PR A 2
H12O H 1.1046 -0.1099 0.2345 0.058 Uiso 0.440(15) 1 calc PR A 2
O4 O 0.7971(2) 0.0379(2) 0.26402(12) 0.0342(5) Uani 1 1 d . A .
C13L C 0.8623(4) 0.1273(3) 0.27139(19) 0.0411(8) Uani 1 1 d . . .
H13D H 0.8241 0.2020 0.2494 0.049 Uiso 1 1 calc R A .
H13E H 0.9478 0.1035 0.2501 0.049 Uiso 1 1 calc R . .
C14L C 0.8561(5) 0.1408(5) 0.3479(2) 0.0597(12) Uani 1 1 d . A .
H14D H 0.9274 0.0896 0.3659 0.072 Uiso 1 1 calc R . .
H14E H 0.8532 0.2234 0.3590 0.072 Uiso 1 1 calc R . .
C15L C 0.7406(4) 0.1043(4) 0.37761(19) 0.0532(10) Uani 1 1 d . . .
H15A H 0.6805 0.1718 0.3987 0.064 Uiso 1 1 calc R A .
H15B H 0.7568 0.0412 0.4130 0.064 Uiso 1 1 calc R . .
C16L C 0.6943(3) 0.0599(4) 0.3166(2) 0.0445(9) Uani 1 1 d . A .
H16A H 0.6648 -0.0131 0.3294 0.053 Uiso 1 1 calc R . .
H16B H 0.6270 0.1199 0.3006 0.053 Uiso 1 1 calc R . .
C1 C 0.7937(2) 0.4750(2) 0.79876(14) 0.0214(5) Uani 1 1 d . . .
C2 C 0.7004(3) 0.4348(2) 0.84228(14) 0.0227(5) Uani 1 1 d . . .
H2 H 0.6976 0.4554 0.8888 0.027 Uiso 1 1 calc R . .
C3 C 0.6109(3) 0.3722(2) 0.83375(14) 0.0236(5) Uani 1 1 d . . .
H3 H 0.5618 0.3616 0.8758 0.028 Uiso 1 1 calc R . .
C4 C 0.5764(3) 0.3210(3) 0.77771(15) 0.0260(5) Uani 1 1 d . . .
H4 H 0.5094 0.2848 0.7911 0.031 Uiso 1 1 calc R . .
C5 C 0.6174(3) 0.3108(3) 0.70685(15) 0.0264(6) Uani 1 1 d . . .
H5 H 0.5727 0.2673 0.6845 0.032 Uiso 1 1 calc R . .
C6 C 0.7085(3) 0.3491(2) 0.66047(14) 0.0242(5) Uani 1 1 d . . .
C7 C 0.7963(3) 0.4137(3) 0.67095(14) 0.0249(5) Uani 1 1 d . . .
H7 H 0.8449 0.4263 0.6291 0.030 Uiso 1 1 calc R . .
C8 C 0.8310(2) 0.4646(3) 0.72687(14) 0.0229(5) Uani 1 1 d . . .
H8 H 0.8970 0.5017 0.7126 0.027 Uiso 1 1 calc R . .
C9 C 1.0032(4) 0.6092(4) 0.7892(2) 0.0491(10) Uani 1 1 d . . .
H9A H 1.0496 0.6464 0.8170 0.074 Uiso 1 1 calc R . .
H9B H 0.9628 0.6677 0.7575 0.074 Uiso 1 1 calc R . .
H9C H 1.0584 0.5455 0.7629 0.074 Uiso 1 1 calc R . .
C10 C 0.9660(3) 0.4342(4) 0.90575(18) 0.0433(8) Uani 1 1 d . . .
H10A H 1.0158 0.4698 0.9321 0.065 Uiso 1 1 calc R . .
H10B H 1.0184 0.3702 0.8783 0.065 Uiso 1 1 calc R . .
H10C H 0.9058 0.4029 0.9375 0.065 Uiso 1 1 calc R . .
C11 C 0.7922(4) 0.6714(3) 0.9010(2) 0.0433(8) Uani 1 1 d . . .
H11A H 0.8453 0.7064 0.9253 0.065 Uiso 1 1 calc R . .
H11B H 0.7337 0.6412 0.9346 0.065 Uiso 1 1 calc R . .
H11C H 0.7483 0.7313 0.8713 0.065 Uiso 1 1 calc R . .
C12 C 0.5754(4) 0.2662(4) 0.55094(18) 0.0454(8) Uani 1 1 d . . .
H12A H 0.5562 0.2041 0.5832 0.068 Uiso 1 1 calc R . .
H12B H 0.5859 0.2384 0.5037 0.068 Uiso 1 1 calc R . .
H12C H 0.5089 0.3358 0.5563 0.068 Uiso 1 1 calc R . .
C13 C 0.7479(5) 0.4234(4) 0.50590(18) 0.0496(10) Uani 1 1 d . . .
H13A H 0.8228 0.4470 0.5134 0.074 Uiso 1 1 calc R . .
H13B H 0.6795 0.4914 0.5118 0.074 Uiso 1 1 calc R . .
H13C H 0.7565 0.3942 0.4591 0.074 Uiso 1 1 calc R . .
C14 C 0.8488(3) 0.1762(3) 0.55224(18) 0.0385(7) Uani 1 1 d . . .
H14A H 0.8368 0.1120 0.5848 0.058 Uiso 1 1 calc R . .
H14B H 0.9250 0.1990 0.5579 0.058 Uiso 1 1 calc R . .
H14C H 0.8527 0.1500 0.5051 0.058 Uiso 1 1 calc R . .
C15 C 0.4097(2) 0.6590(2) 0.80996(14) 0.0226(5) Uani 1 1 d . . .
C16 C 0.3616(3) 0.6013(3) 0.76121(15) 0.0252(5) Uani 1 1 d . . .
H16 H 0.2969 0.5668 0.7821 0.030 Uiso 1 1 calc R . .
C17 C 0.3856(3) 0.5826(3) 0.68997(15) 0.0271(6) Uani 1 1 d . . .
H17 H 0.3330 0.5390 0.6746 0.033 Uiso 1 1 calc R . .
C18 C 0.4689(3) 0.6129(3) 0.63567(15) 0.0262(5) Uani 1 1 d . . .
H18 H 0.4609 0.5825 0.5929 0.031 Uiso 1 1 calc R . .
C19 C 0.5605(3) 0.6773(3) 0.63015(14) 0.0253(5) Uani 1 1 d . . .
H19 H 0.5990 0.6801 0.5842 0.030 Uiso 1 1 calc R . .
C20 C 0.6111(3) 0.7395(2) 0.67532(15) 0.0240(5) Uani 1 1 d . . .
C21 C 0.5846(3) 0.7561(2) 0.74705(14) 0.0235(5) Uani 1 1 d . . .
H21 H 0.6344 0.8025 0.7626 0.028 Uiso 1 1 calc R . .
C22 C 0.5044(3) 0.7226(2) 0.80204(14) 0.0231(5) Uani 1 1 d . . .
H22 H 0.5170 0.7496 0.8449 0.028 Uiso 1 1 calc R . .
C23 C 0.2837(4) 0.5071(3) 0.91810(19) 0.0435(8) Uani 1 1 d . . .
H23A H 0.2443 0.5058 0.9656 0.065 Uiso 1 1 calc R . .
H23B H 0.3546 0.4416 0.9119 0.065 Uiso 1 1 calc R . .
H23C H 0.2261 0.4992 0.8865 0.065 Uiso 1 1 calc R . .
C24 C 0.1955(3) 0.7716(4) 0.91343(19) 0.0448(8) Uani 1 1 d . . .
H24A H 0.1557 0.7664 0.9607 0.067 Uiso 1 1 calc R . .
H24B H 0.1390 0.7647 0.8810 0.067 Uiso 1 1 calc R . .
H24C H 0.2196 0.8475 0.9059 0.067 Uiso 1 1 calc R . .
C25 C 0.4341(4) 0.6650(4) 0.96514(17) 0.0406(8) Uani 1 1 d . . .
H25A H 0.3903 0.6596 1.0114 0.061 Uiso 1 1 calc R . .
H25B H 0.4571 0.7415 0.9587 0.061 Uiso 1 1 calc R . .
H25C H 0.5074 0.6021 0.9598 0.061 Uiso 1 1 calc R . .
C27 C 0.8667(4) 0.7061(4) 0.5895(2) 0.0517(10) Uani 1 1 d . . .
H27A H 0.9258 0.7493 0.5658 0.078 Uiso 1 1 calc R . .
H27B H 0.8426 0.6581 0.5564 0.078 Uiso 1 1 calc R . .
H27C H 0.9035 0.6550 0.6257 0.078 Uiso 1 1 calc R . .
C26 C 0.6637(5) 0.9076(4) 0.5580(2) 0.0612(12) Uani 1 1 d . . .
H26A H 0.7254 0.9465 0.5332 0.092 Uiso 1 1 calc R . .
H26B H 0.5940 0.9672 0.5775 0.092 Uiso 1 1 calc R . .
H26C H 0.6369 0.8592 0.5262 0.092 Uiso 1 1 calc R . .
C28 C 0.7827(4) 0.9080(4) 0.6871(2) 0.0495(10) Uani 1 1 d . . .
H28A H 0.8450 0.9449 0.6611 0.074 Uiso 1 1 calc R . .
H28B H 0.8172 0.8599 0.7251 0.074 Uiso 1 1 calc R . .
H28C H 0.7137 0.9691 0.7057 0.074 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm C22 2.579(3) . ?
Tm C7 2.580(3) . ?
Tm C8 2.583(3) . ?
Tm C21 2.600(3) . ?
Tm C18 2.607(3) . ?
Tm C17 2.611(3) . ?
Tm C4 2.611(3) . ?
Tm C16 2.612(3) . ?
Tm C3 2.614(3) . ?
Tm C19 2.616(3) . ?
Tm C15 2.623(3) . ?
Tm C5 2.624(3) . ?
Si1 C1 1.862(3) . ?
Si1 C10 1.868(4) . ?
Si1 C9 1.871(4) . ?
Si1 C11 1.874(4) . ?
Si2 C13 1.861(4) . ?
Si2 C6 1.867(3) . ?
Si2 C12 1.869(4) . ?
Si2 C14 1.869(4) . ?
Si3 C15 1.860(3) . ?
Si3 C25 1.866(4) . ?
Si3 C24 1.874(4) . ?
Si3 C23 1.875(4) . ?
Si4 C26 1.864(4) . ?
Si4 C20 1.864(3) . ?
Si4 C27 1.868(5) . ?
Si4 C28 1.873(4) . ?
Li O1 1.899(16) . ?
Li O3' 1.899(18) . ?
Li O4 1.910(6) . ?
Li O2 1.924(6) . ?
Li O3 1.940(13) . ?
Li O1' 1.953(13) . ?
O1 C1L 1.433(12) . ?
O1 C4L 1.439(14) . ?
C1L C2L 1.507(12) . ?
C2L C3L 1.504(11) . ?
C3L C4L 1.505(12) . ?
O1' C1L' 1.428(11) . ?
O1' C4L' 1.438(12) . ?
C1L' C2L' 1.520(11) . ?
C2L' C3L' 1.504(10) . ?
C3L' C4L' 1.498(10) . ?
O2 C8L 1.421(4) . ?
O2 C5L 1.425(5) . ?
C5L C6L 1.506(6) . ?
C6L C7L 1.488(7) . ?
C7L C8L 1.497(6) . ?
O3 C9L 1.433(11) . ?
O3 C12L 1.446(11) . ?
C9L C10L 1.496(11) . ?
C10L C11L 1.528(10) . ?
C11L C12L 1.511(10) . ?
O3' C9' 1.439(13) . ?
O3' C12' 1.443(14) . ?
C9' C10' 1.499(13) . ?
C10' C11' 1.502(12) . ?
C11' C12' 1.511(12) . ?
O4 C13L 1.426(4) . ?
O4 C16L 1.438(4) . ?
C13L C14L 1.506(5) . ?
C14L C15L 1.503(7) . ?
C15L C16L 1.523(6) . ?
C1 C2 1.416(4) . ?
C1 C8 1.420(4) . ?
C2 C3 1.406(4) . ?
C3 C4 1.413(4) . ?
C4 C5 1.408(4) . ?
C5 C6 1.417(4) . ?
C6 C7 1.414(4) . ?
C7 C8 1.411(4) . ?
C15 C22 1.421(4) . ?
C15 C16 1.425(4) . ?
C16 C17 1.405(4) . ?
C17 C18 1.412(4) . ?
C18 C19 1.401(4) . ?
C19 C20 1.421(4) . ?
C20 C21 1.412(4) . ?
C21 C22 1.413(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Tm C7 143.58(9) . . ?
C22 Tm C8 115.74(9) . . ?
C7 Tm C8 31.71(9) . . ?
C22 Tm C21 31.66(9) . . ?
C7 Tm C21 116.42(10) . . ?
C8 Tm C21 97.68(9) . . ?
C22 Tm C18 89.92(9) . . ?
C7 Tm C18 102.84(10) . . ?
C8 Tm C18 127.33(9) . . ?
C21 Tm C18 80.69(9) . . ?
C22 Tm C17 81.24(10) . . ?
C7 Tm C17 125.87(9) . . ?
C8 Tm C17 156.28(9) . . ?
C21 Tm C17 89.00(10) . . ?
C18 Tm C17 31.40(9) . . ?
C22 Tm C4 125.36(9) . . ?
C7 Tm C4 80.91(10) . . ?
C8 Tm C4 89.34(10) . . ?
C21 Tm C4 155.92(9) . . ?
C18 Tm C4 113.10(9) . . ?
C17 Tm C4 93.76(10) . . ?
C22 Tm C16 59.98(9) . . ?
C7 Tm C16 154.52(9) . . ?
C8 Tm C16 172.47(9) . . ?
C21 Tm C16 81.22(10) . . ?
C18 Tm C16 59.97(10) . . ?
C17 Tm C16 31.22(9) . . ?
C4 Tm C16 88.82(10) . . ?
C22 Tm C3 102.19(9) . . ?
C7 Tm C3 89.44(10) . . ?
C8 Tm C3 80.86(9) . . ?
C21 Tm C3 127.12(9) . . ?
C18 Tm C3 140.52(9) . . ?
C17 Tm C3 113.04(10) . . ?
C4 Tm C3 31.39(9) . . ?
C16 Tm C3 93.83(10) . . ?
C22 Tm C19 81.50(9) . . ?
C7 Tm C19 92.01(10) . . ?
C8 Tm C19 104.62(10) . . ?
C21 Tm C19 59.29(9) . . ?
C18 Tm C19 31.11(9) . . ?
C17 Tm C19 59.60(10) . . ?
C4 Tm C19 140.81(9) . . ?
C16 Tm C19 81.29(10) . . ?
C3 Tm C19 171.47(9) . . ?
C22 Tm C15 31.70(8) . . ?
C7 Tm C15 173.83(8) . . ?
C8 Tm C15 142.12(9) . . ?
C21 Tm C15 60.55(9) . . ?
C18 Tm C15 82.23(9) . . ?
C17 Tm C15 60.19(9) . . ?
C4 Tm C15 100.45(10) . . ?
C16 Tm C15 31.58(9) . . ?
C3 Tm C15 88.74(9) . . ?
C19 Tm C15 90.65(9) . . ?
C22 Tm C5 154.44(9) . . ?
C7 Tm C5 59.44(10) . . ?
C8 Tm C5 81.14(10) . . ?
C21 Tm C5 172.86(9) . . ?
C18 Tm C5 94.39(10) . . ?
C17 Tm C5 89.41(10) . . ?
C4 Tm C5 31.19(9) . . ?
C16 Tm C5 100.87(10) . . ?
C3 Tm C5 59.77(9) . . ?
C19 Tm C5 114.09(9) . . ?
C15 Tm C5 124.18(9) . . ?
C1 Si1 C10 107.44(15) . . ?
C1 Si1 C9 112.39(15) . . ?
C10 Si1 C9 108.48(19) . . ?
C1 Si1 C11 112.96(15) . . ?
C10 Si1 C11 108.27(18) . . ?
C9 Si1 C11 107.2(2) . . ?
C13 Si2 C6 113.09(15) . . ?
C13 Si2 C12 106.4(2) . . ?
C6 Si2 C12 111.51(15) . . ?
C13 Si2 C14 107.2(2) . . ?
C6 Si2 C14 108.83(15) . . ?
C12 Si2 C14 109.69(18) . . ?
C15 Si3 C25 112.38(15) . . ?
C15 Si3 C24 109.69(15) . . ?
C25 Si3 C24 107.03(19) . . ?
C15 Si3 C23 112.15(15) . . ?
C25 Si3 C23 107.61(18) . . ?
C24 Si3 C23 107.75(19) . . ?
C26 Si4 C20 108.74(19) . . ?
C26 Si4 C27 107.7(2) . . ?
C20 Si4 C27 113.06(15) . . ?
C26 Si4 C28 108.0(2) . . ?
C20 Si4 C28 111.59(15) . . ?
C27 Si4 C28 107.5(2) . . ?
O1 Li O3' 115.0(13) . . ?
O1 Li O4 99.4(10) . . ?
O3' Li O4 110.1(12) . . ?
O1 Li O2 111.1(6) . . ?
O3' Li O2 110.6(7) . . ?
O4 Li O2 110.0(3) . . ?
O1 Li O3 111.5(12) . . ?
O3' Li O3 6.2(12) . . ?
O4 Li O3 106.4(9) . . ?
O2 Li O3 116.8(6) . . ?
O1 Li O1' 7.2(15) . . ?
O3' Li O1' 112.9(12) . . ?
O4 Li O1' 106.5(8) . . ?
O2 Li O1' 106.6(5) . . ?
O3 Li O1' 110.1(10) . . ?
C1L O1 C4L 109.8(12) . . ?
C1L O1 Li 119.4(12) . . ?
C4L O1 Li 130.7(12) . . ?
O1 C1L C2L 104.4(11) . . ?
C3L C2L C1L 103.4(10) . . ?
C2L C3L C4L 103.2(9) . . ?
O1 C4L C3L 106.9(10) . . ?
C1L' O1' C4L' 108.4(9) . . ?
C1L' O1' Li 115.9(10) . . ?
C4L' O1' Li 127.4(13) . . ?
O1' C1L' C2L' 106.4(9) . . ?
C3L' C2L' C1L' 100.5(9) . . ?
C4L' C3L' C2L' 103.3(7) . . ?
O1' C4L' C3L' 106.6(8) . . ?
C8L O2 C5L 108.4(3) . . ?
C8L O2 Li 129.0(3) . . ?
C5L O2 Li 121.7(3) . . ?
O2 C5L C6L 104.9(4) . . ?
C7L C6L C5L 103.1(4) . . ?
C6L C7L C8L 104.3(3) . . ?
O2 C8L C7L 108.0(4) . . ?
C9L O3 C12L 110.1(8) . . ?
C9L O3 Li 124.6(10) . . ?
C12L O3 Li 125.3(10) . . ?
O3 C9L C10L 106.0(8) . . ?
C9L C10L C11L 103.6(8) . . ?
C12L C11L C10L 100.9(8) . . ?
O3 C12L C11L 103.9(9) . . ?
C9' O3' C12' 108.7(12) . . ?
C9' O3' Li 125.1(14) . . ?
C12' O3' Li 125.7(14) . . ?
O3' C9' C10' 104.0(12) . . ?
C9' C10' C11' 104.1(10) . . ?
C10' C11' C12' 104.9(10) . . ?
O3' C12' C11' 106.6(11) . . ?
C13L O4 C16L 105.2(3) . . ?
C13L O4 Li 130.3(3) . . ?
C16L O4 Li 123.6(3) . . ?
O4 C13L C14L 105.2(3) . . ?
C15L C14L C13L 104.5(3) . . ?
C14L C15L C16L 104.9(3) . . ?
O4 C16L C15L 105.3(3) . . ?
C2 C1 C8 131.6(2) . . ?
C2 C1 Si1 112.4(2) . . ?
C8 C1 Si1 115.93(19) . . ?
C2 C1 Tm 73.85(15) . . ?
C8 C1 Tm 72.03(15) . . ?
Si1 C1 Tm 138.75(14) . . ?
C3 C2 C1 135.9(3) . . ?
C3 C2 Tm 73.97(16) . . ?
C1 C2 Tm 74.94(15) . . ?
C2 C3 C4 135.4(3) . . ?
C2 C3 Tm 74.90(15) . . ?
C4 C3 Tm 74.20(16) . . ?
C5 C4 C3 135.4(3) . . ?
C5 C4 Tm 74.92(16) . . ?
C3 C4 Tm 74.41(15) . . ?
C4 C5 C6 136.1(3) . . ?
C4 C5 Tm 73.89(16) . . ?
C6 C5 Tm 74.86(16) . . ?
C7 C6 C5 131.4(3) . . ?
C7 C6 Si2 113.0(2) . . ?
C5 C6 Si2 115.6(2) . . ?
C7 C6 Tm 72.09(16) . . ?
C5 C6 Tm 73.89(17) . . ?
Si2 C6 Tm 136.63(14) . . ?
C8 C7 C6 137.1(3) . . ?
C8 C7 Tm 74.24(16) . . ?
C6 C7 Tm 76.48(17) . . ?
C7 C8 C1 137.0(3) . . ?
C7 C8 Tm 74.05(17) . . ?
C1 C8 Tm 76.43(16) . . ?
C22 C15 C16 131.4(3) . . ?
C22 C15 Si3 114.9(2) . . ?
C16 C15 Si3 113.7(2) . . ?
C22 C15 Tm 72.41(16) . . ?
C16 C15 Tm 73.75(16) . . ?
Si3 C15 Tm 135.49(14) . . ?
C17 C16 C15 136.1(3) . . ?
C17 C16 Tm 74.37(17) . . ?
C15 C16 Tm 74.67(16) . . ?
C16 C17 C18 135.6(3) . . ?
C16 C17 Tm 74.41(16) . . ?
C18 C17 Tm 74.15(17) . . ?
C19 C18 C17 135.0(3) . . ?
C19 C18 Tm 74.80(16) . . ?
C17 C18 Tm 74.46(16) . . ?
C18 C19 C20 136.7(3) . . ?
C18 C19 Tm 74.09(16) . . ?
C20 C19 Tm 75.98(16) . . ?
C21 C20 C19 131.1(3) . . ?
C21 C20 Si4 116.7(2) . . ?
C19 C20 Si4 112.1(2) . . ?
C21 C20 Tm 72.18(15) . . ?
C19 C20 Tm 72.76(15) . . ?
Si4 C20 Tm 138.12(15) . . ?
C20 C21 C22 137.5(3) . . ?
C20 C21 Tm 76.68(16) . . ?
C22 C21 Tm 73.33(16) . . ?
C21 C22 C15 136.6(3) . . ?
C21 C22 Tm 75.01(16) . . ?
C15 C22 Tm 75.90(16) . . ?

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
O3' Li O1 C1L 58(3) . . . . ?
O4 Li O1 C1L -60(3) . . . . ?
O2 Li O1 C1L -175(2) . . . . ?
O3 Li O1 C1L 52(3) . . . . ?
O1' Li O1 C1L 132(14) . . . . ?
O3' Li O1 C4L -120(3) . . . . ?
O4 Li O1 C4L 122(3) . . . . ?
O2 Li O1 C4L 7(4) . . . . ?
O3 Li O1 C4L -126(3) . . . . ?
O1' Li O1 C4L -46(9) . . . . ?
C4L O1 C1L C2L -22(3) . . . . ?
Li O1 C1L C2L 160(2) . . . . ?
O1 C1L C2L C3L 34(3) . . . . ?
C1L C2L C3L C4L -32.9(18) . . . . ?
C1L O1 C4L C3L 1(3) . . . . ?
Li O1 C4L C3L 179(2) . . . . ?
C2L C3L C4L O1 20(2) . . . . ?
O1 Li O1' C1L' -45(11) . . . . ?
O3' Li O1' C1L' 64(2) . . . . ?
O4 Li O1' C1L' -57(2) . . . . ?
O2 Li O1' C1L' -174.5(18) . . . . ?
O3 Li O1' C1L' 58(2) . . . . ?
O1 Li O1' C4L' 99(13) . . . . ?
O3' Li O1' C4L' -152(2) . . . . ?
O4 Li O1' C4L' 87.3(19) . . . . ?
O2 Li O1' C4L' -30(2) . . . . ?
O3 Li O1' C4L' -157.8(19) . . . . ?
C4L' O1' C1L' C2L' 18(3) . . . . ?
Li O1' C1L' C2L' 168.5(14) . . . . ?
O1' C1L' C2L' C3L' -34(2) . . . . ?
C1L' C2L' C3L' C4L' 37.3(13) . . . . ?
C1L' O1' C4L' C3L' 7(2) . . . . ?
Li O1' C4L' C3L' -139.8(15) . . . . ?
C2L' C3L' C4L' O1' -28.4(16) . . . . ?
O1 Li O2 C8L -78.1(13) . . . . ?
O3' Li O2 C8L 50.9(13) . . . . ?
O4 Li O2 C8L 172.7(4) . . . . ?
O3 Li O2 C8L 51.3(11) . . . . ?
O1' Li O2 C8L -72.2(10) . . . . ?
O1 Li O2 C5L 90.3(13) . . . . ?
O3' Li O2 C5L -140.7(12) . . . . ?
O4 Li O2 C5L -18.9(5) . . . . ?
O3 Li O2 C5L -140.3(10) . . . . ?
O1' Li O2 C5L 96.2(9) . . . . ?
C8L O2 C5L C6L -26.8(5) . . . . ?
Li O2 C5L C6L 162.7(3) . . . . ?
O2 C5L C6L C7L 34.0(5) . . . . ?
C5L C6L C7L C8L -28.1(6) . . . . ?
C5L O2 C8L C7L 8.8(6) . . . . ?
Li O2 C8L C7L 178.4(4) . . . . ?
C6L C7L C8L O2 12.9(6) . . . . ?
O1 Li O3 C9L 144(2) . . . . ?
O3' Li O3 C9L 19(15) . . . . ?
O4 Li O3 C9L -108(2) . . . . ?
O2 Li O3 C9L 15(3) . . . . ?
O1' Li O3 C9L 137(2) . . . . ?
O1 Li O3 C12L -38(3) . . . . ?
O3' Li O3 C12L -164(19) . . . . ?
O4 Li O3 C12L 69(2) . . . . ?
O2 Li O3 C12L -167.7(18) . . . . ?
O1' Li O3 C12L -46(2) . . . . ?
C12L O3 C9L C10L 0(2) . . . . ?
Li O3 C9L C10L 177.5(16) . . . . ?
O3 C9L C10L C11L -23.7(18) . . . . ?
C9L C10L C11L C12L 37.1(13) . . . . ?
C9L O3 C12L C11L 24(2) . . . . ?
Li O3 C12L C11L -153.5(18) . . . . ?
C10L C11L C12L O3 -37.1(17) . . . . ?
O1 Li O3' C9' 153(3) . . . . ?
O4 Li O3' C9' -95(3) . . . . ?
O2 Li O3' C9' 26(3) . . . . ?
O3 Li O3' C9' -150(20) . . . . ?
O1' Li O3' C9' 146(3) . . . . ?
O1 Li O3' C12' -36(3) . . . . ?
O4 Li O3' C12' 76(3) . . . . ?
O2 Li O3' C12' -163(3) . . . . ?
O3 Li O3' C12' 21(15) . . . . ?
O1' Li O3' C12' -43(3) . . . . ?
C12' O3' C9' C10' -31(3) . . . . ?
Li O3' C9' C10' 141(2) . . . . ?
O3' C9' C10' C11' 34(2) . . . . ?
C9' C10' C11' C12' -25(2) . . . . ?
C9' O3' C12' C11' 15(3) . . . . ?
Li O3' C12' C11' -157(2) . . . . ?
C10' C11' C12' O3' 7(3) . . . . ?
O1 Li O4 C13L 119.8(8) . . . . ?
O3' Li O4 C13L -1.4(8) . . . . ?
O2 Li O4 C13L -123.5(4) . . . . ?
O3 Li O4 C13L 3.9(7) . . . . ?
O1' Li O4 C13L 121.3(7) . . . . ?
O1 Li O4 C16L -47.7(9) . . . . ?
O3' Li O4 C16L -168.9(7) . . . . ?
O2 Li O4 C16L 69.0(4) . . . . ?
O3 Li O4 C16L -163.6(6) . . . . ?
O1' Li O4 C16L -46.2(7) . . . . ?
C16L O4 C13L C14L 39.4(4) . . . . ?
Li O4 C13L C14L -129.9(4) . . . . ?
O4 C13L C14L C15L -27.3(5) . . . . ?
C13L C14L C15L C16L 5.6(5) . . . . ?
C13L O4 C16L C15L -35.5(4) . . . . ?
Li O4 C16L C15L 134.7(3) . . . . ?
C14L C15L C16L O4 17.6(5) . . . . ?
C10 Si1 C1 C2 64.3(3) . . . . ?
C9 Si1 C1 C2 -176.4(2) . . . . ?
C11 Si1 C1 C2 -55.0(3) . . . . ?
C10 Si1 C1 C8 -112.9(2) . . . . ?
C9 Si1 C1 C8 6.3(3) . . . . ?
C11 Si1 C1 C8 127.7(2) . . . . ?
C10 Si1 C1 Tm 155.1(2) . . . . ?
C9 Si1 C1 Tm -85.6(3) . . . . ?
C11 Si1 C1 Tm 35.8(3) . . . . ?
C22 Tm C1 C2 82.53(17) . . . . ?
C7 Tm C1 C2 -126.73(19) . . . . ?
C8 Tm C1 C2 -145.1(3) . . . . ?
C21 Tm C1 C2 114.12(17) . . . . ?
C18 Tm C1 C2 -174.22(19) . . . . ?
C17 Tm C1 C2 14.6(6) . . . . ?
C4 Tm C1 C2 -42.45(17) . . . . ?
C16 Tm C1 C2 35.1(2) . . . . ?
C3 Tm C1 C2 -18.31(16) . . . . ?
C19 Tm C1 C2 166.14(16) . . . . ?
C15 Tm C1 C2 55.33(18) . . . . ?
C5 Tm C1 C2 -72.53(17) . . . . ?
C22 Tm C1 C8 -132.33(17) . . . . ?
C7 Tm C1 C8 18.41(16) . . . . ?
C21 Tm C1 C8 -100.74(17) . . . . ?
C18 Tm C1 C8 -29.1(3) . . . . ?
C17 Tm C1 C8 159.7(5) . . . . ?
C4 Tm C1 C8 102.69(17) . . . . ?
C16 Tm C1 C8 -179.78(15) . . . . ?
C3 Tm C1 C8 126.83(19) . . . . ?
C19 Tm C1 C8 -48.7(2) . . . . ?
C15 Tm C1 C8 -159.53(16) . . . . ?
C5 Tm C1 C8 72.61(17) . . . . ?
C22 Tm C1 Si1 -23.2(2) . . . . ?
C7 Tm C1 Si1 127.5(2) . . . . ?
C8 Tm C1 Si1 109.1(3) . . . . ?
C21 Tm C1 Si1 8.4(2) . . . . ?
C18 Tm C1 Si1 80.0(3) . . . . ?
C17 Tm C1 Si1 -91.2(6) . . . . ?
C4 Tm C1 Si1 -148.2(2) . . . . ?
C16 Tm C1 Si1 -70.7(2) . . . . ?
C3 Tm C1 Si1 -124.1(2) . . . . ?
C19 Tm C1 Si1 60.4(2) . . . . ?
C15 Tm C1 Si1 -50.4(2) . . . . ?
C5 Tm C1 Si1 -178.3(2) . . . . ?
C8 C1 C2 C3 -0.2(6) . . . . ?
Si1 C1 C2 C3 -176.9(3) . . . . ?
Tm C1 C2 C3 46.5(3) . . . . ?
C8 C1 C2 Tm -46.6(3) . . . . ?
Si1 C1 C2 Tm 136.66(17) . . . . ?
C22 Tm C2 C3 112.35(17) . . . . ?
C7 Tm C2 C3 -103.41(18) . . . . ?
C8 Tm C2 C3 -128.06(19) . . . . ?
C21 Tm C2 C3 141.39(17) . . . . ?
C18 Tm C2 C3 16.5(6) . . . . ?
C17 Tm C2 C3 35.0(2) . . . . ?
C4 Tm C2 C3 -18.96(16) . . . . ?
C16 Tm C2 C3 54.89(19) . . . . ?
C19 Tm C2 C3 -177.7(2) . . . . ?
C15 Tm C2 C3 80.77(17) . . . . ?
C5 Tm C2 C3 -43.20(17) . . . . ?
C22 Tm C2 C1 -99.30(17) . . . . ?
C7 Tm C2 C1 44.93(17) . . . . ?
C8 Tm C2 C1 20.29(15) . . . . ?
C21 Tm C2 C1 -70.26(17) . . . . ?
C18 Tm C2 C1 164.8(5) . . . . ?
C17 Tm C2 C1 -176.65(15) . . . . ?
C4 Tm C2 C1 129.39(19) . . . . ?
C16 Tm C2 C1 -156.76(16) . . . . ?
C3 Tm C2 C1 148.3(3) . . . . ?
C19 Tm C2 C1 -29.3(3) . . . . ?
C15 Tm C2 C1 -130.88(16) . . . . ?
C5 Tm C2 C1 105.14(17) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
Tm C2 C3 C4 47.6(3) . . . . ?
C1 C2 C3 Tm -46.8(3) . . . . ?
C22 Tm C3 C2 -71.09(18) . . . . ?
C7 Tm C3 C2 74.11(17) . . . . ?
C8 Tm C3 C2 43.44(17) . . . . ?
C21 Tm C3 C2 -49.3(2) . . . . ?
C18 Tm C3 C2 -176.15(15) . . . . ?
C17 Tm C3 C2 -156.65(16) . . . . ?
C4 Tm C3 C2 147.4(3) . . . . ?
C16 Tm C3 C2 -131.19(17) . . . . ?
C19 Tm C3 C2 174.0(5) . . . . ?
C15 Tm C3 C2 -100.00(17) . . . . ?
C5 Tm C3 C2 128.46(19) . . . . ?
C22 Tm C3 C4 141.51(18) . . . . ?
C7 Tm C3 C4 -73.29(19) . . . . ?
C8 Tm C3 C4 -103.96(19) . . . . ?
C21 Tm C3 C4 163.29(17) . . . . ?
C18 Tm C3 C4 36.4(2) . . . . ?
C17 Tm C3 C4 56.0(2) . . . . ?
C16 Tm C3 C4 81.41(19) . . . . ?
C19 Tm C3 C4 26.6(6) . . . . ?
C15 Tm C3 C4 112.60(18) . . . . ?
C5 Tm C3 C4 -18.94(17) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
Tm C3 C4 C5 48.1(4) . . . . ?
C2 C3 C4 Tm -47.8(3) . . . . ?
C22 Tm C4 C5 164.54(17) . . . . ?
C7 Tm C4 C5 -43.13(18) . . . . ?
C8 Tm C4 C5 -73.85(18) . . . . ?
C21 Tm C4 C5 178.60(19) . . . . ?
C18 Tm C4 C5 57.0(2) . . . . ?
C17 Tm C4 C5 82.61(19) . . . . ?
C16 Tm C4 C5 113.46(19) . . . . ?
C3 Tm C4 C5 -147.2(3) . . . . ?
C19 Tm C4 C5 38.8(3) . . . . ?
C15 Tm C4 C5 142.98(18) . . . . ?
C22 Tm C4 C3 -48.2(2) . . . . ?
C7 Tm C4 C3 104.09(18) . . . . ?
C8 Tm C4 C3 73.37(18) . . . . ?
C21 Tm C4 C3 -34.2(3) . . . . ?
C18 Tm C4 C3 -155.75(17) . . . . ?
C17 Tm C4 C3 -130.17(18) . . . . ?
C16 Tm C4 C3 -99.32(18) . . . . ?
C19 Tm C4 C3 -173.96(15) . . . . ?
C15 Tm C4 C3 -69.81(18) . . . . ?
C5 Tm C4 C3 147.2(3) . . . . ?
C3 C4 C5 C6 -1.8(7) . . . . ?
Tm C4 C5 C6 46.2(4) . . . . ?
C3 C4 C5 Tm -48.0(4) . . . . ?
C22 Tm C5 C4 -30.3(3) . . . . ?
C7 Tm C5 C4 128.4(2) . . . . ?
C8 Tm C5 C4 103.58(18) . . . . ?
C21 Tm C5 C4 -175.4(6) . . . . ?
C18 Tm C5 C4 -129.29(18) . . . . ?
C17 Tm C5 C4 -98.27(19) . . . . ?
C16 Tm C5 C4 -69.05(19) . . . . ?
C3 Tm C5 C4 19.05(17) . . . . ?
C19 Tm C5 C4 -154.29(17) . . . . ?
C15 Tm C5 C4 -45.7(2) . . . . ?
C22 Tm C5 C6 -179.07(17) . . . . ?
C7 Tm C5 C6 -20.43(16) . . . . ?
C8 Tm C5 C6 -45.23(17) . . . . ?
C21 Tm C5 C6 35.8(7) . . . . ?
C18 Tm C5 C6 81.90(18) . . . . ?
C17 Tm C5 C6 112.93(18) . . . . ?
C4 Tm C5 C6 -148.8(3) . . . . ?
C16 Tm C5 C6 142.14(17) . . . . ?
C3 Tm C5 C6 -129.8(2) . . . . ?
C19 Tm C5 C6 56.91(19) . . . . ?
C15 Tm C5 C6 165.49(16) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
Tm C5 C6 C7 47.0(3) . . . . ?
C4 C5 C6 Si2 179.6(3) . . . . ?
Tm C5 C6 Si2 -134.48(19) . . . . ?
C4 C5 C6 Tm -45.9(4) . . . . ?
C13 Si2 C6 C7 -41.2(3) . . . . ?
C12 Si2 C6 C7 -161.0(2) . . . . ?
C14 Si2 C6 C7 77.9(3) . . . . ?
C13 Si2 C6 C5 140.1(3) . . . . ?
C12 Si2 C6 C5 20.2(3) . . . . ?
C14 Si2 C6 C5 -100.9(3) . . . . ?
C13 Si2 C6 Tm 46.7(3) . . . . ?
C12 Si2 C6 Tm -73.1(3) . . . . ?
C14 Si2 C6 Tm 165.7(2) . . . . ?
C22 Tm C6 C7 31.1(8) . . . . ?
C8 Tm C6 C7 -18.51(16) . . . . ?
C21 Tm C6 C7 42.1(2) . . . . ?
C18 Tm C6 C7 116.01(17) . . . . ?
C17 Tm C6 C7 145.37(17) . . . . ?
C4 Tm C6 C7 -126.74(19) . . . . ?
C16 Tm C6 C7 168.35(16) . . . . ?
C3 Tm C6 C7 -102.64(17) . . . . ?
C19 Tm C6 C7 85.37(17) . . . . ?
C15 Tm C6 C7 -172.60(17) . . . . ?
C5 Tm C6 C7 -144.8(3) . . . . ?
C22 Tm C6 C5 175.9(7) . . . . ?
C7 Tm C6 C5 144.8(3) . . . . ?
C8 Tm C6 C5 126.29(19) . . . . ?
C21 Tm C6 C5 -173.11(15) . . . . ?
C18 Tm C6 C5 -99.19(18) . . . . ?
C17 Tm C6 C5 -69.83(18) . . . . ?
C4 Tm C6 C5 18.06(16) . . . . ?
C16 Tm C6 C5 -46.8(2) . . . . ?
C3 Tm C6 C5 42.16(17) . . . . ?
C19 Tm C6 C5 -129.83(18) . . . . ?
C15 Tm C6 C5 -27.8(3) . . . . ?
C22 Tm C6 Si2 -73.7(8) . . . . ?
C7 Tm C6 Si2 -104.8(3) . . . . ?
C8 Tm C6 Si2 -123.3(2) . . . . ?
C21 Tm C6 Si2 -62.7(3) . . . . ?
C18 Tm C6 Si2 11.2(2) . . . . ?
C17 Tm C6 Si2 40.6(2) . . . . ?
C4 Tm C6 Si2 128.4(2) . . . . ?
C16 Tm C6 Si2 63.5(2) . . . . ?
C3 Tm C6 Si2 152.5(2) . . . . ?
C19 Tm C6 Si2 -19.5(2) . . . . ?
C15 Tm C6 Si2 82.6(3) . . . . ?
C5 Tm C6 Si2 110.4(3) . . . . ?
C5 C6 C7 C8 0.4(6) . . . . ?
Si2 C6 C7 C8 -178.1(3) . . . . ?
Tm C6 C7 C8 48.0(4) . . . . ?
C5 C6 C7 Tm -47.6(3) . . . . ?
Si2 C6 C7 Tm 133.85(17) . . . . ?
C22 Tm C7 C8 36.7(2) . . . . ?
C21 Tm C7 C8 58.65(19) . . . . ?
C18 Tm C7 C8 144.52(16) . . . . ?
C17 Tm C7 C8 168.24(15) . . . . ?
C4 Tm C7 C8 -103.69(17) . . . . ?
C16 Tm C7 C8 -171.10(18) . . . . ?
C3 Tm C7 C8 -73.35(17) . . . . ?
C19 Tm C7 C8 115.06(17) . . . . ?
C15 Tm C7 C8 -0.5(8) . . . . ?
C5 Tm C7 C8 -127.97(19) . . . . ?
C22 Tm C7 C6 -175.03(14) . . . . ?
C8 Tm C7 C6 148.3(3) . . . . ?
C21 Tm C7 C6 -153.06(15) . . . . ?
C18 Tm C7 C6 -67.19(17) . . . . ?
C17 Tm C7 C6 -43.5(2) . . . . ?
C4 Tm C7 C6 44.60(16) . . . . ?
C16 Tm C7 C6 -22.8(3) . . . . ?
C3 Tm C7 C6 74.94(17) . . . . ?
C19 Tm C7 C6 -96.65(17) . . . . ?
C15 Tm C7 C6 147.8(7) . . . . ?
C5 Tm C7 C6 20.32(15) . . . . ?
C6 C7 C8 C1 -0.3(6) . . . . ?
Tm C7 C8 C1 48.3(4) . . . . ?
C6 C7 C8 Tm -48.7(4) . . . . ?
C2 C1 C8 C7 -0.4(6) . . . . ?
Si1 C1 C8 C7 176.2(3) . . . . ?
Tm C1 C8 C7 -47.6(4) . . . . ?
C2 C1 C8 Tm 47.2(3) . . . . ?
Si1 C1 C8 Tm -136.16(18) . . . . ?
C22 Tm C8 C7 -156.81(16) . . . . ?
C21 Tm C8 C7 -129.49(17) . . . . ?
C18 Tm C8 C7 -45.4(2) . . . . ?
C17 Tm C8 C7 -24.2(3) . . . . ?
C4 Tm C8 C7 73.63(17) . . . . ?
C16 Tm C8 C7 149.5(6) . . . . ?
C3 Tm C8 C7 103.99(17) . . . . ?
C19 Tm C8 C7 -69.32(18) . . . . ?
C15 Tm C8 C7 179.91(14) . . . . ?
C5 Tm C8 C7 43.40(17) . . . . ?
C22 Tm C8 C1 54.76(18) . . . . ?
C7 Tm C8 C1 -148.4(3) . . . . ?
C21 Tm C8 C1 82.08(17) . . . . ?
C18 Tm C8 C1 166.20(15) . . . . ?
C17 Tm C8 C1 -172.67(19) . . . . ?
C4 Tm C8 C1 -74.80(17) . . . . ?
C16 Tm C8 C1 1.0(7) . . . . ?
C3 Tm C8 C1 -44.44(16) . . . . ?
C19 Tm C8 C1 142.25(16) . . . . ?
C15 Tm C8 C1 31.5(2) . . . . ?
C5 Tm C8 C1 -105.03(17) . . . . ?
C25 Si3 C15 C22 -25.2(3) . . . . ?
C24 Si3 C15 C22 93.8(2) . . . . ?
C23 Si3 C15 C22 -146.5(2) . . . . ?
C25 Si3 C15 C16 155.2(2) . . . . ?
C24 Si3 C15 C16 -85.8(3) . . . . ?
C23 Si3 C15 C16 33.8(3) . . . . ?
C25 Si3 C15 Tm 64.6(2) . . . . ?
C24 Si3 C15 Tm -176.4(2) . . . . ?
C23 Si3 C15 Tm -56.8(2) . . . . ?
C7 Tm C15 C22 43.1(8) . . . . ?
C8 Tm C15 C22 42.6(2) . . . . ?
C21 Tm C15 C22 -18.94(16) . . . . ?
C18 Tm C15 C22 -102.59(17) . . . . ?
C17 Tm C15 C22 -126.42(19) . . . . ?
C4 Tm C15 C22 145.22(16) . . . . ?
C16 Tm C15 C22 -144.6(3) . . . . ?
C3 Tm C15 C22 115.95(17) . . . . ?
C19 Tm C15 C22 -72.56(17) . . . . ?
C5 Tm C15 C22 167.37(15) . . . . ?
C22 Tm C15 C16 144.6(3) . . . . ?
C7 Tm C15 C16 -172.3(7) . . . . ?
C8 Tm C15 C16 -172.71(15) . . . . ?
C21 Tm C15 C16 125.71(19) . . . . ?
C18 Tm C15 C16 42.05(17) . . . . ?
C17 Tm C15 C16 18.22(16) . . . . ?
C4 Tm C15 C16 -70.13(17) . . . . ?
C3 Tm C15 C16 -99.40(17) . . . . ?
C19 Tm C15 C16 72.08(17) . . . . ?
C5 Tm C15 C16 -48.0(2) . . . . ?
C22 Tm C15 Si3 -107.9(3) . . . . ?
C7 Tm C15 Si3 -64.8(8) . . . . ?
C8 Tm C15 Si3 -65.2(2) . . . . ?
C21 Tm C15 Si3 -126.8(2) . . . . ?
C18 Tm C15 Si3 149.5(2) . . . . ?
C17 Tm C15 Si3 125.7(2) . . . . ?
C4 Tm C15 Si3 37.4(2) . . . . ?
C16 Tm C15 Si3 107.5(3) . . . . ?
C3 Tm C15 Si3 8.08(19) . . . . ?
C19 Tm C15 Si3 179.6(2) . . . . ?
C5 Tm C15 Si3 59.5(2) . . . . ?
C22 C15 C16 C17 0.8(6) . . . . ?
Si3 C15 C16 C17 -179.7(3) . . . . ?
Tm C15 C16 C17 -46.6(4) . . . . ?
C22 C15 C16 Tm 47.4(3) . . . . ?
Si3 C15 C16 Tm -133.10(17) . . . . ?
C22 Tm C16 C17 127.9(2) . . . . ?
C7 Tm C16 C17 -33.5(3) . . . . ?
C8 Tm C16 C17 -175.1(6) . . . . ?
C21 Tm C16 C17 102.76(18) . . . . ?
C18 Tm C16 C17 18.48(16) . . . . ?
C4 Tm C16 C17 -99.24(18) . . . . ?
C3 Tm C16 C17 -130.25(18) . . . . ?
C19 Tm C16 C17 42.70(18) . . . . ?
C15 Tm C16 C17 148.4(3) . . . . ?
C5 Tm C16 C17 -70.31(18) . . . . ?
C22 Tm C16 C15 -20.56(15) . . . . ?
C7 Tm C16 C15 178.08(17) . . . . ?
C8 Tm C16 C15 36.4(7) . . . . ?
C21 Tm C16 C15 -45.68(16) . . . . ?
C18 Tm C16 C15 -129.95(19) . . . . ?
C17 Tm C16 C15 -148.4(3) . . . . ?
C4 Tm C16 C15 112.32(17) . . . . ?
C3 Tm C16 C15 81.31(17) . . . . ?
C19 Tm C16 C15 -105.73(17) . . . . ?
C5 Tm C16 C15 141.25(16) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
Tm C16 C17 C18 -46.4(4) . . . . ?
C15 C16 C17 Tm 46.7(4) . . . . ?
C22 Tm C17 C16 -43.75(18) . . . . ?
C7 Tm C17 C16 162.97(16) . . . . ?
C8 Tm C17 C16 178.41(19) . . . . ?
C21 Tm C17 C16 -74.58(18) . . . . ?
C18 Tm C17 C16 -148.2(3) . . . . ?
C4 Tm C17 C16 81.47(18) . . . . ?
C3 Tm C17 C16 55.84(19) . . . . ?
C19 Tm C17 C16 -129.0(2) . . . . ?
C15 Tm C17 C16 -18.42(16) . . . . ?
C5 Tm C17 C16 112.38(18) . . . . ?
C22 Tm C17 C18 104.46(18) . . . . ?
C7 Tm C17 C18 -48.8(2) . . . . ?
C8 Tm C17 C18 -33.4(3) . . . . ?
C21 Tm C17 C18 73.62(18) . . . . ?
C4 Tm C17 C18 -130.32(18) . . . . ?
C16 Tm C17 C18 148.2(3) . . . . ?
C3 Tm C17 C18 -155.95(17) . . . . ?
C19 Tm C17 C18 19.22(17) . . . . ?
C15 Tm C17 C18 129.8(2) . . . . ?
C5 Tm C17 C18 -99.42(18) . . . . ?
C16 C17 C18 C19 -2.1(6) . . . . ?
Tm C17 C18 C19 -48.5(4) . . . . ?
C16 C17 C18 Tm 46.5(4) . . . . ?
C22 Tm C18 C19 73.53(18) . . . . ?
C7 Tm C18 C19 -72.06(19) . . . . ?
C8 Tm C18 C19 -49.5(2) . . . . ?
C21 Tm C18 C19 43.10(18) . . . . ?
C17 Tm C18 C19 146.7(3) . . . . ?
C4 Tm C18 C19 -157.53(17) . . . . ?
C16 Tm C18 C19 128.3(2) . . . . ?
C3 Tm C18 C19 -177.19(15) . . . . ?
C15 Tm C18 C19 104.38(18) . . . . ?
C5 Tm C18 C19 -131.70(18) . . . . ?
C22 Tm C18 C17 -73.14(18) . . . . ?
C7 Tm C18 C17 141.27(18) . . . . ?
C8 Tm C18 C17 163.84(16) . . . . ?
C21 Tm C18 C17 -103.57(19) . . . . ?
C4 Tm C18 C17 55.8(2) . . . . ?
C16 Tm C18 C17 -18.39(17) . . . . ?
C3 Tm C18 C17 36.1(2) . . . . ?
C19 Tm C18 C17 -146.7(3) . . . . ?
C15 Tm C18 C17 -42.29(18) . . . . ?
C5 Tm C18 C17 81.64(19) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
Tm C18 C19 C20 -48.0(4) . . . . ?
C17 C18 C19 Tm 48.4(4) . . . . ?
C22 Tm C19 C18 -104.17(18) . . . . ?
C7 Tm C19 C18 111.85(18) . . . . ?
C8 Tm C19 C18 141.33(17) . . . . ?
C21 Tm C19 C18 -128.3(2) . . . . ?
C17 Tm C19 C18 -19.38(17) . . . . ?
C4 Tm C19 C18 33.8(3) . . . . ?
C16 Tm C19 C18 -43.44(18) . . . . ?
C3 Tm C19 C18 12.1(6) . . . . ?
C15 Tm C19 C18 -73.71(18) . . . . ?
C5 Tm C19 C18 54.6(2) . . . . ?
C22 Tm C19 C20 44.14(18) . . . . ?
C7 Tm C19 C20 -99.84(18) . . . . ?
C8 Tm C19 C20 -70.36(19) . . . . ?
C21 Tm C19 C20 19.96(16) . . . . ?
C18 Tm C19 C20 148.3(3) . . . . ?
C17 Tm C19 C20 128.9(2) . . . . ?
C4 Tm C19 C20 -177.88(15) . . . . ?
C16 Tm C19 C20 104.87(18) . . . . ?
C3 Tm C19 C20 160.4(5) . . . . ?
C15 Tm C19 C20 74.60(18) . . . . ?
C5 Tm C19 C20 -157.05(17) . . . . ?
C18 C19 C20 C21 1.6(6) . . . . ?
Tm C19 C20 C21 -45.8(3) . . . . ?
C18 C19 C20 Si4 -176.9(3) . . . . ?
Tm C19 C20 Si4 135.68(17) . . . . ?
C18 C19 C20 Tm 47.4(4) . . . . ?
C26 Si4 C20 C21 -124.3(3) . . . . ?
C27 Si4 C20 C21 116.1(3) . . . . ?
C28 Si4 C20 C21 -5.2(3) . . . . ?
C26 Si4 C20 C19 54.4(3) . . . . ?
C27 Si4 C20 C19 -65.2(3) . . . . ?
C28 Si4 C20 C19 173.5(2) . . . . ?
C26 Si4 C20 Tm 143.0(2) . . . . ?
C27 Si4 C20 Tm 23.4(3) . . . . ?
C28 Si4 C20 Tm -98.0(3) . . . . ?
C22 Tm C20 C21 17.84(16) . . . . ?
C7 Tm C20 C21 -131.97(17) . . . . ?
C8 Tm C20 C21 -100.41(17) . . . . ?
C18 Tm C20 C21 127.1(2) . . . . ?
C17 Tm C20 C21 102.67(18) . . . . ?
C4 Tm C20 C21 155.0(6) . . . . ?
C16 Tm C20 C21 72.60(18) . . . . ?
C3 Tm C20 C21 -27.4(3) . . . . ?
C19 Tm C20 C21 145.4(3) . . . . ?
C15 Tm C20 C21 41.83(17) . . . . ?
C5 Tm C20 C21 -179.51(15) . . . . ?
C22 Tm C20 C19 -127.6(2) . . . . ?
C7 Tm C20 C19 82.61(18) . . . . ?
C8 Tm C20 C19 114.17(18) . . . . ?
C21 Tm C20 C19 -145.4(3) . . . . ?
C18 Tm C20 C19 -18.31(17) . . . . ?
C17 Tm C20 C19 -42.75(18) . . . . ?
C4 Tm C20 C19 9.6(7) . . . . ?
C16 Tm C20 C19 -72.82(18) . . . . ?
C3 Tm C20 C19 -172.81(19) . . . . ?
C15 Tm C20 C19 -103.58(18) . . . . ?
C5 Tm C20 C19 35.1(2) . . . . ?
C22 Tm C20 Si4 128.2(2) . . . . ?
C7 Tm C20 Si4 -21.6(2) . . . . ?
C8 Tm C20 Si4 10.0(2) . . . . ?
C21 Tm C20 Si4 110.4(3) . . . . ?
C18 Tm C20 Si4 -122.5(2) . . . . ?
C17 Tm C20 Si4 -146.9(2) . . . . ?
C4 Tm C20 Si4 -94.6(6) . . . . ?
C16 Tm C20 Si4 -177.0(2) . . . . ?
C3 Tm C20 Si4 83.0(3) . . . . ?
C19 Tm C20 Si4 -104.2(3) . . . . ?
C15 Tm C20 Si4 152.2(2) . . . . ?
C5 Tm C20 Si4 -69.1(3) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
Si4 C20 C21 C22 178.5(3) . . . . ?
Tm C20 C21 C22 -46.0(4) . . . . ?
C19 C20 C21 Tm 46.0(3) . . . . ?
Si4 C20 C21 Tm -135.54(19) . . . . ?
C22 Tm C21 C20 -149.5(3) . . . . ?
C7 Tm C21 C20 55.52(19) . . . . ?
C8 Tm C21 C20 82.45(18) . . . . ?
C18 Tm C21 C20 -44.27(17) . . . . ?
C17 Tm C21 C20 -74.70(18) . . . . ?
C4 Tm C21 C20 -171.70(19) . . . . ?
C16 Tm C21 C20 -105.08(18) . . . . ?
C3 Tm C21 C20 166.77(16) . . . . ?
C19 Tm C21 C20 -20.03(16) . . . . ?
C15 Tm C21 C20 -130.56(19) . . . . ?
C5 Tm C21 C20 2.5(7) . . . . ?
C7 Tm C21 C22 -154.96(16) . . . . ?
C8 Tm C21 C22 -128.03(17) . . . . ?
C18 Tm C21 C22 105.25(18) . . . . ?
C17 Tm C21 C22 74.82(18) . . . . ?
C4 Tm C21 C22 -22.2(3) . . . . ?
C16 Tm C21 C22 44.44(17) . . . . ?
C3 Tm C21 C22 -43.7(2) . . . . ?
C19 Tm C21 C22 129.5(2) . . . . ?
C15 Tm C21 C22 18.95(16) . . . . ?
C5 Tm C21 C22 152.0(6) . . . . ?
C20 C21 C22 C15 -2.5(6) . . . . ?
Tm C21 C22 C15 -49.4(3) . . . . ?
C20 C21 C22 Tm 46.9(4) . . . . ?
C16 C15 C22 C21 1.4(6) . . . . ?
Si3 C15 C22 C21 -178.2(3) . . . . ?
Tm C15 C22 C21 49.2(3) . . . . ?
C16 C15 C22 Tm -47.8(3) . . . . ?
Si3 C15 C22 Tm 132.66(17) . . . . ?
C7 Tm C22 C21 39.7(2) . . . . ?
C8 Tm C22 C21 60.07(19) . . . . ?
C18 Tm C22 C21 -72.20(18) . . . . ?
C17 Tm C22 C21 -102.49(18) . . . . ?
C4 Tm C22 C21 169.11(16) . . . . ?
C16 Tm C22 C21 -126.9(2) . . . . ?
C3 Tm C22 C21 145.69(17) . . . . ?
C19 Tm C22 C21 -42.13(17) . . . . ?
C15 Tm C22 C21 -147.4(3) . . . . ?
C5 Tm C22 C21 -172.23(18) . . . . ?
C7 Tm C22 C15 -172.90(14) . . . . ?
C8 Tm C22 C15 -152.50(15) . . . . ?
C21 Tm C22 C15 147.4(3) . . . . ?
C18 Tm C22 C15 75.24(17) . . . . ?
C17 Tm C22 C15 44.94(16) . . . . ?
C4 Tm C22 C15 -43.5(2) . . . . ?
C16 Tm C22 C15 20.49(15) . . . . ?
C3 Tm C22 C15 -66.88(17) . . . . ?
C19 Tm C22 C15 105.30(17) . . . . ?
C5 Tm C22 C15 -24.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.640
_refine_diff_density_min         -3.426
_refine_diff_density_rms         0.143

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

data_ip437
_database_code_depnum_ccdc_archive 'CCDC 1052368'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H78 La Li O6 Si4'
_chemical_formula_weight         913.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.557(2)
_cell_length_b                   12.262(3)
_cell_length_c                   18.340(4)
_cell_angle_alpha                98.83(3)
_cell_angle_beta                 102.56(3)
_cell_angle_gamma                98.57(3)
_cell_volume                     2461.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    61588
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      29.54

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27308
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         29.23
_reflns_number_total             13124
_reflns_number_gt                11349
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0457P)²+1.9159P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13124
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 0.856632(13) 0.639151(12) 0.741028(8) 0.02184(5) Uani 1 1 d . . .
Si1 Si 0.77773(7) 0.36855(6) 0.55215(4) 0.02847(15) Uani 1 1 d . . .
Si2 Si 0.52632(7) 0.71416(7) 0.78585(4) 0.03142(16) Uani 1 1 d . . .
Si3 Si 0.80616(8) 0.89624(7) 0.61311(4) 0.03263(17) Uani 1 1 d . . .
Si4 Si 1.06887(7) 0.77296(7) 0.96204(4) 0.03178(16) Uani 1 1 d . . .
C1 C 0.7485(2) 0.4357(2) 0.64338(14) 0.0252(5) Uani 1 1 d . . .
C2 C 0.6614(2) 0.5056(2) 0.63328(14) 0.0254(5) Uani 1 1 d . . .
H2 H 0.6290 0.5046 0.5809 0.031 Uiso 1 1 calc R . .
C3 C 0.6096(2) 0.5765(2) 0.68008(14) 0.0260(5) Uani 1 1 d . . .
H3 H 0.5527 0.6112 0.6507 0.031 Uiso 1 1 calc R . .
C4 C 0.6199(2) 0.6097(2) 0.75916(15) 0.0264(5) Uani 1 1 d . . .
C5 C 0.6895(2) 0.5765(2) 0.82296(15) 0.0275(5) Uani 1 1 d . . .
H5 H 0.6778 0.6134 0.8695 0.033 Uiso 1 1 calc R . .
C6 C 0.7707(2) 0.5036(2) 0.83502(15) 0.0286(5) Uani 1 1 d . . .
H6 H 0.7975 0.5008 0.8874 0.034 Uiso 1 1 calc R . .
C7 C 0.8226(3) 0.4332(2) 0.78847(16) 0.0296(5) Uani 1 1 d . . .
H7 H 0.8759 0.3946 0.8171 0.035 Uiso 1 1 calc R . .
C8 C 0.8150(2) 0.4062(2) 0.71009(15) 0.0285(5) Uani 1 1 d . . .
H8 H 0.8668 0.3560 0.6989 0.034 Uiso 1 1 calc R . .
C9 C 1.0431(2) 0.7711(2) 0.85793(14) 0.0260(5) Uani 1 1 d . . .
C10 C 0.9680(2) 0.8463(2) 0.83180(14) 0.0265(5) Uani 1 1 d . . .
H10 H 0.9495 0.8915 0.8730 0.032 Uiso 1 1 calc R . .
C11 C 0.9136(2) 0.8722(2) 0.76150(15) 0.0269(5) Uani 1 1 d . . .
H11 H 0.8693 0.9307 0.7683 0.032 Uiso 1 1 calc R . .
C12 C 0.9072(2) 0.8344(2) 0.68328(15) 0.0271(5) Uani 1 1 d . . .
C13 C 0.9656(2) 0.7550(2) 0.64684(15) 0.0280(5) Uani 1 1 d . . .
H13 H 0.9451 0.7482 0.5931 0.034 Uiso 1 1 calc R . .
C14 C 1.0451(2) 0.6849(2) 0.67051(16) 0.0295(5) Uani 1 1 d . . .
H14 H 1.0676 0.6442 0.6291 0.035 Uiso 1 1 calc R . .
C15 C 1.1006(2) 0.6598(2) 0.74102(16) 0.0289(5) Uani 1 1 d . . .
H15 H 1.1514 0.6065 0.7353 0.035 Uiso 1 1 calc R . .
C16 C 1.0990(2) 0.6942(2) 0.81756(15) 0.0284(5) Uani 1 1 d . . .
H16 H 1.1473 0.6568 0.8506 0.034 Uiso 1 1 calc R . .
C17 C 0.6657(3) 0.2356(3) 0.51034(19) 0.0450(7) Uani 1 1 d . . .
H17A H 0.6689 0.1860 0.5476 0.067 Uiso 1 1 calc R . .
H17B H 0.6849 0.1980 0.4645 0.067 Uiso 1 1 calc R . .
H17C H 0.5845 0.2528 0.4970 0.067 Uiso 1 1 calc R . .
C18 C 0.9326(3) 0.3332(3) 0.5663(2) 0.0465(8) Uani 1 1 d . . .
H18A H 0.9934 0.4024 0.5856 0.070 Uiso 1 1 calc R . .
H18B H 0.9431 0.2957 0.5177 0.070 Uiso 1 1 calc R . .
H18C H 0.9423 0.2831 0.6032 0.070 Uiso 1 1 calc R . .
C19 C 0.7684(3) 0.4655(3) 0.48254(18) 0.0413(7) Uani 1 1 d . . .
H19A H 0.8312 0.5331 0.5032 0.062 Uiso 1 1 calc R . .
H19B H 0.6888 0.4869 0.4735 0.062 Uiso 1 1 calc R . .
H19C H 0.7804 0.4275 0.4345 0.062 Uiso 1 1 calc R . .
C20 C 0.4200(4) 0.7374(4) 0.6999(2) 0.0645(13) Uani 1 1 d . . .
H20A H 0.3733 0.6649 0.6701 0.097 Uiso 1 1 calc R . .
H20B H 0.4659 0.7750 0.6687 0.097 Uiso 1 1 calc R . .
H20C H 0.3650 0.7845 0.7157 0.097 Uiso 1 1 calc R . .
C21 C 0.4322(3) 0.6612(3) 0.8489(2) 0.0470(8) Uani 1 1 d . . .
H21A H 0.4851 0.6506 0.8958 0.070 Uiso 1 1 calc R . .
H21B H 0.3798 0.5894 0.8224 0.070 Uiso 1 1 calc R . .
H21C H 0.3825 0.7160 0.8615 0.070 Uiso 1 1 calc R . .
C22 C 0.6217(3) 0.8503(3) 0.84179(19) 0.0416(7) Uani 1 1 d . . .
H22A H 0.6784 0.8362 0.8859 0.062 Uiso 1 1 calc R . .
H22B H 0.5700 0.8998 0.8592 0.062 Uiso 1 1 calc R . .
H22C H 0.6669 0.8862 0.8096 0.062 Uiso 1 1 calc R . .
C23 C 0.7113(5) 0.9824(4) 0.6592(2) 0.0692(14) Uani 1 1 d . . .
H23A H 0.6613 1.0145 0.6208 0.104 Uiso 1 1 calc R . .
H23B H 0.7638 1.0432 0.6989 0.104 Uiso 1 1 calc R . .
H23C H 0.6592 0.9346 0.6820 0.104 Uiso 1 1 calc R . .
C24 C 0.8962(4) 0.9903(3) 0.5666(2) 0.0531(9) Uani 1 1 d . . .
H24A H 0.8416 1.0214 0.5300 0.080 Uiso 1 1 calc R . .
H24B H 0.9447 0.9472 0.5399 0.080 Uiso 1 1 calc R . .
H24C H 0.9497 1.0517 0.6053 0.080 Uiso 1 1 calc R . .
C25 C 0.7027(4) 0.7849(4) 0.5361(2) 0.0625(11) Uani 1 1 d . . .
H25A H 0.6527 0.8200 0.4997 0.094 Uiso 1 1 calc R . .
H25B H 0.6507 0.7361 0.5584 0.094 Uiso 1 1 calc R . .
H25C H 0.7504 0.7402 0.5099 0.094 Uiso 1 1 calc R . .
C26 C 1.1807(5) 0.8988(4) 1.0177(2) 0.0739(15) Uani 1 1 d . . .
H26A H 1.2569 0.8993 1.0023 0.111 Uiso 1 1 calc R . .
H26B H 1.1946 0.8968 1.0721 0.111 Uiso 1 1 calc R . .
H26C H 1.1498 0.9668 1.0080 0.111 Uiso 1 1 calc R . .
C27 C 1.1234(6) 0.6458(4) 0.9890(2) 0.0748(15) Uani 1 1 d . . .
H27A H 1.1962 0.6378 0.9712 0.112 Uiso 1 1 calc R . .
H27B H 1.0605 0.5791 0.9656 0.112 Uiso 1 1 calc R . .
H27C H 1.1422 0.6535 1.0445 0.112 Uiso 1 1 calc R . .
C28 C 0.9272(4) 0.7795(4) 0.9944(2) 0.0626(11) Uani 1 1 d . . .
H28A H 0.9441 0.7831 1.0495 0.094 Uiso 1 1 calc R . .
H28B H 0.8665 0.7122 0.9685 0.094 Uiso 1 1 calc R . .
H28C H 0.8966 0.8466 0.9821 0.094 Uiso 1 1 calc R . .
C29 C 1.5857(4) 1.1392(5) 0.8027(3) 0.0755(14) Uani 1 1 d . . .
H29A H 1.5692 1.1174 0.8492 0.113 Uiso 1 1 calc R . .
H29B H 1.6686 1.1813 0.8140 0.113 Uiso 1 1 calc R . .
H29C H 1.5759 1.0717 0.7640 0.113 Uiso 1 1 calc R . .
C30 C 1.5194(3) 1.2376(3) 0.7056(2) 0.0494(9) Uani 1 1 d . . .
H30A H 1.4918 1.1712 0.6636 0.059 Uiso 1 1 calc R . .
H30B H 1.6055 1.2675 0.7096 0.059 Uiso 1 1 calc R . .
C31 C 1.4458(3) 1.3250(3) 0.6902(2) 0.0493(9) Uani 1 1 d . . .
H31A H 1.4792 1.3945 0.7291 0.059 Uiso 1 1 calc R . .
H31B H 1.4468 1.3430 0.6395 0.059 Uiso 1 1 calc R . .
C32 C 1.2473(5) 1.3569(4) 0.6726(2) 0.0645(11) Uani 1 1 d . . .
H32A H 1.1650 1.3240 0.6733 0.097 Uiso 1 1 calc R . .
H32B H 1.2484 1.3703 0.6214 0.097 Uiso 1 1 calc R . .
H32C H 1.2742 1.4283 0.7091 0.097 Uiso 1 1 calc R . .
C33 C 1.2284(4) 1.0171(4) 0.6462(2) 0.0571(10) Uani 1 1 d . . .
H33A H 1.2224 1.0810 0.6202 0.086 Uiso 1 1 calc R . .
H33B H 1.1566 0.9582 0.6239 0.086 Uiso 1 1 calc R . .
H33C H 1.3006 0.9874 0.6401 0.086 Uiso 1 1 calc R . .
C34 C 1.2460(4) 0.9637(3) 0.7644(2) 0.0561(10) Uani 1 1 d . . .
H34A H 1.3181 0.9322 0.7584 0.067 Uiso 1 1 calc R . .
H34B H 1.1740 0.9033 0.7433 0.067 Uiso 1 1 calc R . .
C35 C 1.2558(4) 1.0047(3) 0.8458(2) 0.0506(9) Uani 1 1 d . . .
H35A H 1.1806 1.0298 0.8526 0.061 Uiso 1 1 calc R . .
H35B H 1.2686 0.9439 0.8747 0.061 Uiso 1 1 calc R . .
C36 C 1.3837(4) 1.1273(4) 0.9528(2) 0.0548(9) Uani 1 1 d . . .
H36A H 1.4537 1.1890 0.9698 0.082 Uiso 1 1 calc R . .
H36B H 1.4025 1.0628 0.9756 0.082 Uiso 1 1 calc R . .
H36C H 1.3145 1.1519 0.9687 0.082 Uiso 1 1 calc R . .
C37 C 1.0439(3) 1.1974(3) 0.7783(2) 0.0464(8) Uani 1 1 d . . .
H37A H 1.0382 1.1181 0.7564 0.070 Uiso 1 1 calc R . .
H37B H 1.0219 1.2388 0.7373 0.070 Uiso 1 1 calc R . .
H37C H 0.9887 1.2035 0.8118 0.070 Uiso 1 1 calc R . .
C38 C 1.1784(3) 1.3581(3) 0.85440(19) 0.0405(7) Uani 1 1 d . . .
H38A H 1.1150 1.3689 0.8820 0.049 Uiso 1 1 calc R . .
H38B H 1.1716 1.4046 0.8146 0.049 Uiso 1 1 calc R . .
C39 C 1.3010(3) 1.3920(3) 0.90847(18) 0.0401(7) Uani 1 1 d . . .
H39A H 1.3191 1.4741 0.9280 0.048 Uiso 1 1 calc R . .
H39B H 1.3039 1.3533 0.9522 0.048 Uiso 1 1 calc R . .
C40 C 1.5084(3) 1.4002(3) 0.91210(19) 0.0425(7) Uani 1 1 d . . .
H40A H 1.5642 1.3777 0.8819 0.064 Uiso 1 1 calc R . .
H40B H 1.5206 1.3674 0.9581 0.064 Uiso 1 1 calc R . .
H40C H 1.5237 1.4823 0.9266 0.064 Uiso 1 1 calc R . .
O1 O 1.5051(2) 1.2066(2) 0.77565(13) 0.0390(5) Uani 1 1 d . . .
O2 O 1.3256(2) 1.28196(19) 0.69262(12) 0.0412(5) Uani 1 1 d . . .
O3 O 1.2364(2) 1.05283(18) 0.72434(12) 0.0407(5) Uani 1 1 d . . .
O4 O 1.3551(2) 1.0959(2) 0.87243(13) 0.0422(5) Uani 1 1 d . . .
O5 O 1.16435(19) 1.24347(18) 0.82105(12) 0.0376(5) Uani 1 1 d . . .
O6 O 1.38679(19) 1.36099(18) 0.86793(12) 0.0373(5) Uani 1 1 d . . .
Li Li 1.3311(5) 1.2066(4) 0.7895(3) 0.0355(10) Uani 1 1 d . . .


_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
La C2 2.765(3) . ?
La C10 2.770(3) . ?
La C3 2.772(3) . ?
La C8 2.773(3) . ?
La C16 2.776(3) . ?
La C1 2.778(3) . ?
La C11 2.782(3) . ?
La C9 2.783(3) . ?
La C13 2.784(3) . ?
La C5 2.785(3) . ?
La C15 2.793(3) . ?
La C7 2.795(3) . ?
Si1 C17 1.865(3) . ?
Si1 C1 1.870(3) . ?
Si1 C19 1.871(3) . ?
Si1 C18 1.877(3) . ?
Si2 C20 1.864(4) . ?
Si2 C22 1.868(4) . ?
Si2 C4 1.871(3) . ?
Si2 C21 1.873(3) . ?
Si3 C24 1.863(4) . ?
Si3 C25 1.864(4) . ?
Si3 C12 1.872(3) . ?
Si3 C23 1.872(4) . ?
Si4 C26 1.855(4) . ?
Si4 C27 1.863(4) . ?
Si4 C9 1.863(3) . ?
Si4 C28 1.867(4) . ?
C1 C2 1.417(4) . ?
C1 C8 1.424(4) . ?
C2 C3 1.414(4) . ?
C3 C4 1.418(4) . ?
C4 C5 1.420(4) . ?
C5 C6 1.396(4) . ?
C6 C7 1.409(4) . ?
C7 C8 1.405(4) . ?
C9 C10 1.423(4) . ?
C9 C16 1.424(4) . ?
C10 C11 1.411(4) . ?
C11 C12 1.420(4) . ?
C12 C13 1.429(4) . ?
C13 C14 1.396(4) . ?
C14 C15 1.414(4) . ?
C15 C16 1.408(4) . ?
C29 O1 1.397(5) . ?
C30 O1 1.430(4) . ?
C30 C31 1.487(6) . ?
C31 O2 1.423(4) . ?
C32 O2 1.417(5) . ?
C33 O3 1.412(4) . ?
C34 O3 1.412(4) . ?
C34 C35 1.473(6) . ?
C35 O4 1.419(4) . ?
C36 O4 1.416(4) . ?
C37 O5 1.423(4) . ?
C38 O5 1.415(4) . ?
C38 C39 1.500(5) . ?
C39 O6 1.424(4) . ?
C40 O6 1.431(4) . ?
O1 Li 2.082(6) . ?
O2 Li 2.118(6) . ?
O3 Li 2.075(6) . ?
O4 Li 2.191(6) . ?
O5 Li 2.217(6) . ?
O6 Li 2.113(6) . ?

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
C2 La C10 149.90(8) . . ?
C2 La C3 29.60(8) . . ?
C10 La C3 123.88(8) . . ?
C2 La C8 55.78(9) . . ?
C10 La C8 152.36(8) . . ?
C3 La C8 75.66(9) . . ?
C2 La C16 153.01(8) . . ?
C10 La C16 55.63(9) . . ?
C3 La C16 173.25(8) . . ?
C8 La C16 102.49(9) . . ?
C2 La C1 29.63(8) . . ?
C10 La C1 176.89(7) . . ?
C3 La C1 56.73(8) . . ?
C8 La C1 29.73(8) . . ?
C16 La C1 124.20(9) . . ?
C2 La C11 124.50(8) . . ?
C10 La C11 29.44(8) . . ?
C3 La C11 107.16(9) . . ?
C8 La C11 174.04(7) . . ?
C16 La C11 75.31(9) . . ?
C1 La C11 148.05(8) . . ?
C2 La C9 175.55(7) . . ?
C10 La C9 29.69(8) . . ?
C3 La C9 147.01(8) . . ?
C8 La C9 123.60(8) . . ?
C16 La C9 29.70(8) . . ?
C1 La C9 151.25(8) . . ?
C11 La C9 56.67(8) . . ?
C2 La C13 99.56(8) . . ?
C10 La C13 75.41(8) . . ?
C3 La C13 110.73(8) . . ?
C8 La C13 118.67(8) . . ?
C16 La C13 75.91(8) . . ?
C1 La C13 101.49(8) . . ?
C11 La C13 55.53(8) . . ?
C9 La C13 84.58(8) . . ?
C2 La C5 75.18(8) . . ?
C10 La C5 98.72(8) . . ?
C3 La C5 55.38(8) . . ?
C8 La C5 75.72(9) . . ?
C16 La C5 117.93(8) . . ?
C1 La C5 84.08(8) . . ?
C11 La C5 110.23(8) . . ?
C9 La C5 100.37(8) . . ?
C13 La C5 158.92(8) . . ?
C2 La C15 127.62(8) . . ?
C10 La C15 74.47(9) . . ?
C3 La C15 156.20(8) . . ?
C8 La C15 93.62(9) . . ?
C16 La C15 29.28(8) . . ?
C1 La C15 104.09(8) . . ?
C11 La C15 81.79(9) . . ?
C9 La C15 56.19(8) . . ?
C13 La C15 55.62(9) . . ?
C5 La C15 143.16(8) . . ?
C2 La C7 74.48(8) . . ?
C10 La C7 126.74(8) . . ?
C3 La C7 81.96(9) . . ?
C8 La C7 29.23(8) . . ?
C16 La C7 93.30(9) . . ?
C1 La C7 56.04(8) . . ?
C11 La C7 155.20(8) . . ?
C9 La C7 103.16(8) . . ?
C13 La C7 143.69(8) . . ?
C5 La C7 55.45(9) . . ?
C15 La C7 99.12(9) . . ?
C17 Si1 C1 109.80(14) . . ?
C17 Si1 C19 109.68(16) . . ?
C1 Si1 C19 110.87(13) . . ?
C17 Si1 C18 107.85(18) . . ?
C1 Si1 C18 112.10(14) . . ?
C19 Si1 C18 106.43(16) . . ?
C20 Si2 C22 110.6(2) . . ?
C20 Si2 C4 111.02(15) . . ?
C22 Si2 C4 111.88(14) . . ?
C20 Si2 C21 106.9(2) . . ?
C22 Si2 C21 105.72(16) . . ?
C4 Si2 C21 110.43(15) . . ?
C24 Si3 C25 107.2(2) . . ?
C24 Si3 C12 110.87(16) . . ?
C25 Si3 C12 111.46(16) . . ?
C24 Si3 C23 107.1(2) . . ?
C25 Si3 C23 107.9(2) . . ?
C12 Si3 C23 112.12(15) . . ?
C26 Si4 C27 108.3(3) . . ?
C26 Si4 C9 110.97(15) . . ?
C27 Si4 C9 112.46(17) . . ?
C26 Si4 C28 106.5(2) . . ?
C27 Si4 C28 107.1(2) . . ?
C9 Si4 C28 111.30(15) . . ?
C2 C1 C8 131.4(2) . . ?
C2 C1 Si1 113.55(18) . . ?
C8 C1 Si1 115.01(19) . . ?
C2 C1 La 74.65(14) . . ?
C8 C1 La 74.93(15) . . ?
Si1 C1 La 131.04(12) . . ?
C3 C2 C1 137.2(2) . . ?
C3 C2 La 75.50(14) . . ?
C1 C2 La 75.72(14) . . ?
C2 C3 C4 137.0(2) . . ?
C2 C3 La 74.90(14) . . ?
C4 C3 La 76.51(14) . . ?
C3 C4 C5 130.9(2) . . ?
C3 C4 Si2 115.8(2) . . ?
C5 C4 Si2 113.23(19) . . ?
C3 C4 La 74.02(14) . . ?
C5 C4 La 74.52(14) . . ?
Si2 C4 La 131.17(13) . . ?
C6 C5 C4 136.5(2) . . ?
C6 C5 La 76.24(15) . . ?
C4 C5 La 76.05(14) . . ?
C5 C6 C7 135.5(2) . . ?
C5 C6 La 74.83(14) . . ?
C7 C6 La 75.16(15) . . ?
C8 C7 C6 135.7(3) . . ?
C8 C7 La 74.50(16) . . ?
C6 C7 La 75.69(15) . . ?
C7 C8 C1 135.5(3) . . ?
C7 C8 La 76.27(16) . . ?
C1 C8 La 75.34(15) . . ?
C10 C9 C16 130.7(2) . . ?
C10 C9 Si4 113.74(19) . . ?
C16 C9 Si4 115.5(2) . . ?
C10 C9 La 74.67(15) . . ?
C16 C9 La 74.89(15) . . ?
Si4 C9 La 127.81(12) . . ?
C11 C10 C9 137.5(2) . . ?
C11 C10 La 75.75(15) . . ?
C9 C10 La 75.63(15) . . ?
C10 C11 C12 137.2(3) . . ?
C10 C11 La 74.81(15) . . ?
C12 C11 La 75.84(15) . . ?
C11 C12 C13 131.1(3) . . ?
C11 C12 Si3 116.8(2) . . ?
C13 C12 Si3 112.12(19) . . ?
C11 C12 La 74.66(15) . . ?
C13 C12 La 74.66(15) . . ?
Si3 C12 La 129.60(13) . . ?
C14 C13 C12 135.9(2) . . ?
C14 C13 La 75.98(15) . . ?
C12 C13 La 75.67(14) . . ?
C13 C14 C15 135.7(2) . . ?
C13 C14 La 75.05(14) . . ?
C15 C14 La 75.21(14) . . ?
C16 C15 C14 135.7(3) . . ?
C16 C15 La 74.70(15) . . ?
C14 C15 La 75.48(15) . . ?
C15 C16 C9 136.0(3) . . ?
C15 C16 La 76.02(15) . . ?
C9 C16 La 75.42(15) . . ?
O1 C30 C31 107.8(3) . . ?
O2 C31 C30 107.9(3) . . ?
O3 C34 C35 109.9(3) . . ?
O4 C35 C34 107.8(3) . . ?
O5 C38 C39 107.5(3) . . ?
O6 C39 C38 107.7(2) . . ?
C29 O1 C30 113.0(3) . . ?
C29 O1 Li 128.2(3) . . ?
C30 O1 Li 112.3(3) . . ?
C32 O2 C31 111.5(3) . . ?
C32 O2 Li 123.1(3) . . ?
C31 O2 Li 108.9(2) . . ?
C33 O3 C34 111.6(3) . . ?
C33 O3 Li 125.1(3) . . ?
C34 O3 Li 112.7(3) . . ?
C36 O4 C35 111.1(3) . . ?
C36 O4 Li 127.3(3) . . ?
C35 O4 Li 105.6(2) . . ?
C38 O5 C37 112.2(3) . . ?
C38 O5 Li 111.3(2) . . ?
C37 O5 Li 126.0(2) . . ?
C39 O6 C40 112.3(2) . . ?
C39 O6 Li 115.6(2) . . ?
C40 O6 Li 122.9(2) . . ?
O3 Li O1 102.6(2) . . ?
O3 Li O6 164.8(3) . . ?
O1 Li O6 92.0(2) . . ?
O3 Li O2 92.6(2) . . ?
O1 Li O2 78.8(2) . . ?
O6 Li O2 94.3(2) . . ?
O3 Li O4 78.3(2) . . ?
O1 Li O4 91.5(2) . . ?
O6 Li O4 97.4(2) . . ?
O2 Li O4 165.1(3) . . ?
O3 Li O5 90.2(2) . . ?
O1 Li O5 167.2(3) . . ?
O6 Li O5 75.14(19) . . ?
O2 Li O5 101.3(2) . . ?
O4 Li O5 90.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 Si1 C1 C2 -86.0(2) . . . . ?
C19 Si1 C1 C2 35.4(2) . . . . ?
C18 Si1 C1 C2 154.2(2) . . . . ?
C17 Si1 C1 C8 92.8(2) . . . . ?
C19 Si1 C1 C8 -145.9(2) . . . . ?
C18 Si1 C1 C8 -27.1(3) . . . . ?
C17 Si1 C1 La -175.77(17) . . . . ?
C19 Si1 C1 La -54.4(2) . . . . ?
C18 Si1 C1 La 64.4(2) . . . . ?
C10 La C1 C2 -84.1(15) . . . . ?
C3 La C1 C2 18.22(13) . . . . ?
C8 La C1 C2 141.7(2) . . . . ?
C16 La C1 C2 -169.82(13) . . . . ?
C11 La C1 C2 -49.1(2) . . . . ?
C9 La C1 C2 171.05(15) . . . . ?
C13 La C1 C2 -89.16(15) . . . . ?
C5 La C1 C2 70.26(15) . . . . ?
C15 La C1 C2 -146.27(14) . . . . ?
C7 La C1 C2 122.12(17) . . . . ?
C2 La C1 C8 -141.7(2) . . . . ?
C10 La C1 C8 134.3(14) . . . . ?
C3 La C1 C8 -123.46(17) . . . . ?
C16 La C1 C8 48.49(17) . . . . ?
C11 La C1 C8 169.20(15) . . . . ?
C9 La C1 C8 29.4(2) . . . . ?
C13 La C1 C8 129.15(15) . . . . ?
C5 La C1 C8 -71.43(15) . . . . ?
C15 La C1 C8 72.04(16) . . . . ?
C7 La C1 C8 -19.56(14) . . . . ?
C2 La C1 Si1 108.1(2) . . . . ?
C10 La C1 Si1 24.0(16) . . . . ?
C3 La C1 Si1 126.29(19) . . . . ?
C8 La C1 Si1 -110.2(2) . . . . ?
C16 La C1 Si1 -61.75(19) . . . . ?
C11 La C1 Si1 59.0(2) . . . . ?
C9 La C1 Si1 -80.9(2) . . . . ?
C13 La C1 Si1 18.91(18) . . . . ?
C5 La C1 Si1 178.33(17) . . . . ?
C15 La C1 Si1 -38.20(18) . . . . ?
C7 La C1 Si1 -129.8(2) . . . . ?
C8 C1 C2 C3 4.0(5) . . . . ?
Si1 C1 C2 C3 -177.6(3) . . . . ?
La C1 C2 C3 -49.0(3) . . . . ?
C8 C1 C2 La 53.0(3) . . . . ?
Si1 C1 C2 La -128.54(15) . . . . ?
C10 La C2 C3 -38.1(2) . . . . ?
C8 La C2 C3 126.21(17) . . . . ?
C16 La C2 C3 166.83(17) . . . . ?
C1 La C2 C3 148.0(2) . . . . ?
C11 La C2 C3 -61.00(17) . . . . ?
C9 La C2 C3 42.8(11) . . . . ?
C13 La C2 C3 -115.50(15) . . . . ?
C5 La C2 C3 43.60(15) . . . . ?
C15 La C2 C3 -169.12(14) . . . . ?
C7 La C2 C3 101.24(16) . . . . ?
C10 La C2 C1 173.82(15) . . . . ?
C3 La C2 C1 -148.0(2) . . . . ?
C8 La C2 C1 -21.83(13) . . . . ?
C16 La C2 C1 18.8(2) . . . . ?
C11 La C2 C1 150.96(13) . . . . ?
C9 La C2 C1 -105.3(10) . . . . ?
C13 La C2 C1 96.46(15) . . . . ?
C5 La C2 C1 -104.44(15) . . . . ?
C15 La C2 C1 42.84(17) . . . . ?
C7 La C2 C1 -46.81(14) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
La C2 C3 C4 -49.9(3) . . . . ?
C1 C2 C3 La 49.1(3) . . . . ?
C10 La C3 C2 158.10(14) . . . . ?
C8 La C3 C2 -43.52(15) . . . . ?
C16 La C3 C2 -118.4(7) . . . . ?
C1 La C3 C2 -18.24(14) . . . . ?
C11 La C3 C2 131.03(15) . . . . ?
C9 La C3 C2 -174.45(15) . . . . ?
C13 La C3 C2 72.12(16) . . . . ?
C5 La C3 C2 -125.88(18) . . . . ?
C15 La C3 C2 21.7(3) . . . . ?
C7 La C3 C2 -72.64(16) . . . . ?
C2 La C3 C4 147.5(2) . . . . ?
C10 La C3 C4 -54.37(18) . . . . ?
C8 La C3 C4 104.01(17) . . . . ?
C16 La C3 C4 29.2(8) . . . . ?
C1 La C3 C4 129.29(18) . . . . ?
C11 La C3 C4 -81.44(17) . . . . ?
C9 La C3 C4 -26.9(2) . . . . ?
C13 La C3 C4 -140.35(16) . . . . ?
C5 La C3 C4 21.65(15) . . . . ?
C15 La C3 C4 169.28(19) . . . . ?
C7 La C3 C4 74.89(17) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
La C3 C4 C5 -52.0(3) . . . . ?
C2 C3 C4 Si2 177.9(3) . . . . ?
La C3 C4 Si2 128.47(16) . . . . ?
C2 C3 C4 La 49.5(3) . . . . ?
C20 Si2 C4 C3 8.4(3) . . . . ?
C22 Si2 C4 C3 -115.8(2) . . . . ?
C21 Si2 C4 C3 126.8(2) . . . . ?
C20 Si2 C4 C5 -171.2(2) . . . . ?
C22 Si2 C4 C5 64.6(2) . . . . ?
C21 Si2 C4 C5 -52.8(2) . . . . ?
C20 Si2 C4 La 99.4(2) . . . . ?
C22 Si2 C4 La -24.8(2) . . . . ?
C21 Si2 C4 La -142.23(17) . . . . ?
C2 La C4 C3 -18.54(15) . . . . ?
C10 La C4 C3 135.86(16) . . . . ?
C8 La C4 C3 -70.87(17) . . . . ?
C16 La C4 C3 -174.34(16) . . . . ?
C1 La C4 C3 -41.52(16) . . . . ?
C11 La C4 C3 105.89(16) . . . . ?
C9 La C4 C3 163.56(15) . . . . ?
C13 La C4 C3 52.81(19) . . . . ?
C5 La C4 C3 -141.8(2) . . . . ?
C15 La C4 C3 -144.4(6) . . . . ?
C7 La C4 C3 -99.26(17) . . . . ?
C2 La C4 C5 123.31(18) . . . . ?
C10 La C4 C5 -82.29(17) . . . . ?
C3 La C4 C5 141.8(2) . . . . ?
C8 La C4 C5 70.98(16) . . . . ?
C16 La C4 C5 -32.5(2) . . . . ?
C1 La C4 C5 100.33(16) . . . . ?
C11 La C4 C5 -112.26(16) . . . . ?
C9 La C4 C5 -54.59(18) . . . . ?
C13 La C4 C5 -165.34(15) . . . . ?
C15 La C4 C5 -2.6(7) . . . . ?
C7 La C4 C5 42.58(16) . . . . ?
C2 La C4 Si2 -129.15(19) . . . . ?
C10 La C4 Si2 25.25(18) . . . . ?
C3 La C4 Si2 -110.6(2) . . . . ?
C8 La C4 Si2 178.52(17) . . . . ?
C16 La C4 Si2 75.1(2) . . . . ?
C1 La C4 Si2 -152.13(18) . . . . ?
C11 La C4 Si2 -4.72(17) . . . . ?
C9 La C4 Si2 52.95(19) . . . . ?
C13 La C4 Si2 -57.8(2) . . . . ?
C5 La C4 Si2 107.5(2) . . . . ?
C15 La C4 Si2 105.0(6) . . . . ?
C7 La C4 Si2 150.12(18) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
Si2 C4 C5 C6 179.6(3) . . . . ?
La C4 C5 C6 -51.8(3) . . . . ?
C3 C4 C5 La 51.8(3) . . . . ?
Si2 C4 C5 La -128.64(16) . . . . ?
C2 La C5 C6 100.04(17) . . . . ?
C10 La C5 C6 -110.09(16) . . . . ?
C3 La C5 C6 124.50(19) . . . . ?
C8 La C5 C6 42.25(16) . . . . ?
C16 La C5 C6 -54.51(18) . . . . ?
C1 La C5 C6 71.27(16) . . . . ?
C11 La C5 C6 -138.16(16) . . . . ?
C9 La C5 C6 -80.02(17) . . . . ?
C13 La C5 C6 178.0(2) . . . . ?
C15 La C5 C6 -34.4(2) . . . . ?
C7 La C5 C6 18.89(15) . . . . ?
C2 La C5 C4 -46.12(16) . . . . ?
C10 La C5 C4 103.74(16) . . . . ?
C3 La C5 C4 -21.67(15) . . . . ?
C8 La C5 C4 -103.92(17) . . . . ?
C16 La C5 C4 159.33(15) . . . . ?
C1 La C5 C4 -74.90(16) . . . . ?
C11 La C5 C4 75.67(17) . . . . ?
C9 La C5 C4 133.81(16) . . . . ?
C13 La C5 C4 31.8(3) . . . . ?
C15 La C5 C4 179.45(15) . . . . ?
C7 La C5 C4 -127.28(19) . . . . ?
C4 C5 C6 C7 2.7(6) . . . . ?
La C5 C6 C7 -49.1(3) . . . . ?
C4 C5 C6 La 51.7(3) . . . . ?
C2 La C6 C5 -74.09(16) . . . . ?
C10 La C6 C5 76.44(17) . . . . ?
C3 La C6 C5 -44.81(16) . . . . ?
C8 La C6 C5 -127.97(19) . . . . ?
C16 La C6 C5 133.20(16) . . . . ?
C1 La C6 C5 -103.70(17) . . . . ?
C11 La C6 C5 54.62(19) . . . . ?
C9 La C6 C5 103.71(16) . . . . ?
C13 La C6 C5 -174.7(5) . . . . ?
C15 La C6 C5 157.57(15) . . . . ?
C7 La C6 C5 -146.8(3) . . . . ?
C2 La C6 C7 72.71(16) . . . . ?
C10 La C6 C7 -136.75(16) . . . . ?
C3 La C6 C7 102.00(17) . . . . ?
C8 La C6 C7 18.84(15) . . . . ?
C16 La C6 C7 -79.99(17) . . . . ?
C1 La C6 C7 43.11(16) . . . . ?
C11 La C6 C7 -158.58(15) . . . . ?
C9 La C6 C7 -109.49(17) . . . . ?
C13 La C6 C7 -27.9(7) . . . . ?
C5 La C6 C7 146.8(3) . . . . ?
C15 La C6 C7 -55.63(18) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
La C6 C7 C8 -49.0(3) . . . . ?
C5 C6 C7 La 49.0(3) . . . . ?
C2 La C7 C8 45.64(16) . . . . ?
C10 La C7 C8 -158.40(15) . . . . ?
C3 La C7 C8 74.93(17) . . . . ?
C16 La C7 C8 -109.90(17) . . . . ?
C1 La C7 C8 19.89(15) . . . . ?
C11 La C7 C8 -171.19(18) . . . . ?
C9 La C7 C8 -138.25(16) . . . . ?
C13 La C7 C8 -39.4(2) . . . . ?
C5 La C7 C8 128.11(19) . . . . ?
C15 La C7 C8 -81.02(17) . . . . ?
C2 La C7 C6 -101.23(17) . . . . ?
C10 La C7 C6 54.73(19) . . . . ?
C3 La C7 C6 -71.93(16) . . . . ?
C8 La C7 C6 -146.9(3) . . . . ?
C16 La C7 C6 103.23(17) . . . . ?
C1 La C7 C6 -126.98(19) . . . . ?
C11 La C7 C6 41.9(3) . . . . ?
C9 La C7 C6 74.88(17) . . . . ?
C13 La C7 C6 173.76(15) . . . . ?
C5 La C7 C6 -18.76(15) . . . . ?
C15 La C7 C6 132.11(16) . . . . ?
C6 C7 C8 C1 -2.4(6) . . . . ?
La C7 C8 C1 -51.7(3) . . . . ?
C6 C7 C8 La 49.3(3) . . . . ?
C2 C1 C8 C7 -0.9(5) . . . . ?
Si1 C1 C8 C7 -179.3(3) . . . . ?
La C1 C8 C7 52.0(3) . . . . ?
C2 C1 C8 La -52.9(3) . . . . ?
Si1 C1 C8 La 128.66(16) . . . . ?
C2 La C8 C7 -123.57(19) . . . . ?
C10 La C8 C7 39.5(3) . . . . ?
C3 La C8 C7 -99.28(17) . . . . ?
C16 La C8 C7 74.04(17) . . . . ?
C1 La C8 C7 -145.3(2) . . . . ?
C11 La C8 C7 141.7(7) . . . . ?
C9 La C8 C7 51.12(19) . . . . ?
C13 La C8 C7 154.65(16) . . . . ?
C5 La C8 C7 -41.97(16) . . . . ?
C15 La C8 C7 102.26(17) . . . . ?
C2 La C8 C1 21.76(14) . . . . ?
C10 La C8 C1 -175.19(16) . . . . ?
C3 La C8 C1 46.05(15) . . . . ?
C16 La C8 C1 -140.62(15) . . . . ?
C11 La C8 C1 -72.9(8) . . . . ?
C9 La C8 C1 -163.55(14) . . . . ?
C13 La C8 C1 -60.01(17) . . . . ?
C5 La C8 C1 103.36(16) . . . . ?
C15 La C8 C1 -112.41(15) . . . . ?
C7 La C8 C1 145.3(2) . . . . ?
C26 Si4 C9 C10 -76.9(3) . . . . ?
C27 Si4 C9 C10 161.6(3) . . . . ?
C28 Si4 C9 C10 41.5(3) . . . . ?
C26 Si4 C9 C16 104.2(3) . . . . ?
C27 Si4 C9 C16 -17.3(3) . . . . ?
C28 Si4 C9 C16 -137.4(2) . . . . ?
C26 Si4 C9 La -165.5(2) . . . . ?
C27 Si4 C9 La 73.0(3) . . . . ?
C28 Si4 C9 La -47.1(2) . . . . ?
C2 La C9 C10 -88.6(10) . . . . ?
C3 La C9 C10 -50.6(2) . . . . ?
C8 La C9 C10 -169.10(14) . . . . ?
C16 La C9 C10 140.8(2) . . . . ?
C1 La C9 C10 173.92(15) . . . . ?
C11 La C9 C10 18.03(14) . . . . ?
C13 La C9 C10 69.86(15) . . . . ?
C5 La C9 C10 -89.45(15) . . . . ?
C15 La C9 C10 121.61(17) . . . . ?
C7 La C9 C10 -146.13(15) . . . . ?
C2 La C9 C16 130.6(10) . . . . ?
C10 La C9 C16 -140.8(2) . . . . ?
C3 La C9 C16 168.64(15) . . . . ?
C8 La C9 C16 50.14(18) . . . . ?
C1 La C9 C16 33.2(2) . . . . ?
C11 La C9 C16 -122.72(17) . . . . ?
C13 La C9 C16 -70.89(16) . . . . ?
C5 La C9 C16 129.80(16) . . . . ?
C15 La C9 C16 -19.14(15) . . . . ?
C7 La C9 C16 73.12(16) . . . . ?
C2 La C9 Si4 19.8(11) . . . . ?
C10 La C9 Si4 108.4(2) . . . . ?
C3 La C9 Si4 57.8(2) . . . . ?
C8 La C9 Si4 -60.69(19) . . . . ?
C16 La C9 Si4 -110.8(2) . . . . ?
C1 La C9 Si4 -77.7(2) . . . . ?
C11 La C9 Si4 126.44(19) . . . . ?
C13 La C9 Si4 178.27(17) . . . . ?
C5 La C9 Si4 18.96(17) . . . . ?
C15 La C9 Si4 -129.98(19) . . . . ?
C7 La C9 Si4 -37.72(17) . . . . ?
C16 C9 C10 C11 4.7(5) . . . . ?
Si4 C9 C10 C11 -174.0(3) . . . . ?
La C9 C10 C11 -49.0(3) . . . . ?
C16 C9 C10 La 53.7(3) . . . . ?
Si4 C9 C10 La -125.02(15) . . . . ?
C2 La C10 C11 -40.6(2) . . . . ?
C3 La C10 C11 -62.19(17) . . . . ?
C8 La C10 C11 168.10(16) . . . . ?
C16 La C10 C11 125.94(18) . . . . ?
C1 La C10 C11 38.1(15) . . . . ?
C9 La C10 C11 148.3(2) . . . . ?
C13 La C10 C11 43.23(15) . . . . ?
C5 La C10 C11 -116.08(16) . . . . ?
C15 La C10 C11 101.00(16) . . . . ?
C7 La C10 C11 -169.11(14) . . . . ?
C2 La C10 C9 171.11(15) . . . . ?
C3 La C10 C9 149.55(14) . . . . ?
C8 La C10 C9 19.8(2) . . . . ?
C16 La C10 C9 -22.32(14) . . . . ?
C1 La C10 C9 -110.2(15) . . . . ?
C11 La C10 C9 -148.3(2) . . . . ?
C13 La C10 C9 -105.03(16) . . . . ?
C5 La C10 C9 95.66(15) . . . . ?
C15 La C10 C9 -47.25(15) . . . . ?
C7 La C10 C9 42.63(18) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
La C10 C11 C12 -48.2(3) . . . . ?
C9 C10 C11 La 49.0(3) . . . . ?
C2 La C11 C10 156.65(14) . . . . ?
C3 La C11 C10 129.77(15) . . . . ?
C8 La C11 C10 -112.7(8) . . . . ?
C16 La C11 C10 -43.70(15) . . . . ?
C1 La C11 C10 -176.37(15) . . . . ?
C9 La C11 C10 -18.17(14) . . . . ?
C13 La C11 C10 -126.49(18) . . . . ?
C5 La C11 C10 71.10(17) . . . . ?
C15 La C11 C10 -72.86(16) . . . . ?
C7 La C11 C10 21.1(3) . . . . ?
C2 La C11 C12 -54.86(18) . . . . ?
C10 La C11 C12 148.5(2) . . . . ?
C3 La C11 C12 -81.74(17) . . . . ?
C8 La C11 C12 35.8(9) . . . . ?
C16 La C11 C12 104.79(17) . . . . ?
C1 La C11 C12 -27.9(2) . . . . ?
C9 La C11 C12 130.32(18) . . . . ?
C13 La C11 C12 22.00(15) . . . . ?
C5 La C11 C12 -140.41(15) . . . . ?
C15 La C11 C12 75.63(16) . . . . ?
C7 La C11 C12 169.64(18) . . . . ?
C10 C11 C12 C13 -5.0(5) . . . . ?
La C11 C12 C13 -52.9(3) . . . . ?
C10 C11 C12 Si3 174.9(3) . . . . ?
La C11 C12 Si3 127.01(17) . . . . ?
C10 C11 C12 La 47.9(3) . . . . ?
C24 Si3 C12 C11 110.6(2) . . . . ?
C25 Si3 C12 C11 -130.1(3) . . . . ?
C23 Si3 C12 C11 -9.0(3) . . . . ?
C24 Si3 C12 C13 -69.4(2) . . . . ?
C25 Si3 C12 C13 49.9(3) . . . . ?
C23 Si3 C12 C13 170.9(3) . . . . ?
C24 Si3 C12 La -157.48(18) . . . . ?
C25 Si3 C12 La -38.1(2) . . . . ?
C23 Si3 C12 La 82.9(3) . . . . ?
C2 La C12 C11 135.75(16) . . . . ?
C10 La C12 C11 -17.94(15) . . . . ?
C3 La C12 C11 105.65(16) . . . . ?
C8 La C12 C11 -173.85(15) . . . . ?
C16 La C12 C11 -70.03(17) . . . . ?
C1 La C12 C11 163.30(15) . . . . ?
C9 La C12 C11 -40.69(16) . . . . ?
C13 La C12 C11 -141.4(2) . . . . ?
C5 La C12 C11 52.48(19) . . . . ?
C15 La C12 C11 -98.51(17) . . . . ?
C7 La C12 C11 -139.3(7) . . . . ?
C2 La C12 C13 -82.86(16) . . . . ?
C10 La C12 C13 123.45(18) . . . . ?
C3 La C12 C13 -112.96(16) . . . . ?
C8 La C12 C13 -32.5(2) . . . . ?
C16 La C12 C13 71.36(16) . . . . ?
C1 La C12 C13 -55.31(18) . . . . ?
C11 La C12 C13 141.4(2) . . . . ?
C9 La C12 C13 100.70(16) . . . . ?
C5 La C12 C13 -166.13(15) . . . . ?
C15 La C12 C13 42.88(16) . . . . ?
C7 La C12 C13 2.1(8) . . . . ?
C2 La C12 Si3 23.39(17) . . . . ?
C10 La C12 Si3 -130.30(19) . . . . ?
C3 La C12 Si3 -6.71(17) . . . . ?
C8 La C12 Si3 73.8(2) . . . . ?
C16 La C12 Si3 177.61(17) . . . . ?
C1 La C12 Si3 50.94(19) . . . . ?
C11 La C12 Si3 -112.4(2) . . . . ?
C9 La C12 Si3 -153.04(17) . . . . ?
C13 La C12 Si3 106.3(2) . . . . ?
C5 La C12 Si3 -59.88(19) . . . . ?
C15 La C12 Si3 149.13(17) . . . . ?
C7 La C12 Si3 108.3(7) . . . . ?
C11 C12 C13 C14 1.5(5) . . . . ?
Si3 C12 C13 C14 -178.4(3) . . . . ?
La C12 C13 C14 -51.4(3) . . . . ?
C11 C12 C13 La 52.9(3) . . . . ?
Si3 C12 C13 La -127.01(15) . . . . ?
C2 La C13 C14 -110.44(16) . . . . ?
C10 La C13 C14 99.93(17) . . . . ?
C3 La C13 C14 -138.91(16) . . . . ?
C8 La C13 C14 -54.35(18) . . . . ?
C16 La C13 C14 42.36(16) . . . . ?
C1 La C13 C14 -80.35(17) . . . . ?
C11 La C13 C14 124.04(19) . . . . ?
C9 La C13 C14 71.21(17) . . . . ?
C5 La C13 C14 176.1(2) . . . . ?
C15 La C13 C14 18.97(15) . . . . ?
C7 La C13 C14 -33.7(2) . . . . ?
C2 La C13 C12 103.65(16) . . . . ?
C10 La C13 C12 -45.98(16) . . . . ?
C3 La C13 C12 75.18(17) . . . . ?
C8 La C13 C12 159.73(15) . . . . ?
C16 La C13 C12 -103.56(17) . . . . ?
C1 La C13 C12 133.74(16) . . . . ?
C11 La C13 C12 -21.88(15) . . . . ?
C9 La C13 C12 -74.70(16) . . . . ?
C5 La C13 C12 30.2(3) . . . . ?
C15 La C13 C12 -126.94(18) . . . . ?
C7 La C13 C12 -179.59(15) . . . . ?
C12 C13 C14 C15 2.0(6) . . . . ?
La C13 C14 C15 -49.3(3) . . . . ?
C12 C13 C14 La 51.3(3) . . . . ?
C2 La C14 C13 76.56(17) . . . . ?
C10 La C14 C13 -74.30(16) . . . . ?
C3 La C14 C13 54.08(19) . . . . ?
C8 La C14 C13 133.63(16) . . . . ?
C16 La C14 C13 -127.93(19) . . . . ?
C1 La C14 C13 103.96(16) . . . . ?
C11 La C14 C13 -45.23(16) . . . . ?
C9 La C14 C13 -103.99(17) . . . . ?
C5 La C14 C13 -169.9(5) . . . . ?
C15 La C14 C13 -146.8(3) . . . . ?
C7 La C14 C13 158.21(15) . . . . ?
C2 La C14 C15 -136.68(16) . . . . ?
C10 La C14 C15 72.46(17) . . . . ?
C3 La C14 C15 -159.16(15) . . . . ?
C8 La C14 C15 -79.61(17) . . . . ?
C16 La C14 C15 18.83(15) . . . . ?
C1 La C14 C15 -109.28(17) . . . . ?
C11 La C14 C15 101.53(17) . . . . ?
C9 La C14 C15 42.77(16) . . . . ?
C13 La C14 C15 146.8(3) . . . . ?
C5 La C14 C15 -23.1(7) . . . . ?
C7 La C14 C15 -55.03(18) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
La C14 C15 C16 -49.0(3) . . . . ?
C13 C14 C15 La 49.3(3) . . . . ?
C2 La C15 C16 -157.77(15) . . . . ?
C10 La C15 C16 45.36(16) . . . . ?
C3 La C15 C16 -171.13(19) . . . . ?
C8 La C15 C16 -109.28(17) . . . . ?
C1 La C15 C16 -137.49(16) . . . . ?
C11 La C15 C16 74.54(17) . . . . ?
C9 La C15 C16 19.40(15) . . . . ?
C13 La C15 C16 128.09(19) . . . . ?
C5 La C15 C16 -38.4(2) . . . . ?
C7 La C15 C16 -80.38(17) . . . . ?
C2 La C15 C14 55.38(19) . . . . ?
C10 La C15 C14 -101.49(17) . . . . ?
C3 La C15 C14 42.0(3) . . . . ?
C8 La C15 C14 103.87(17) . . . . ?
C16 La C15 C14 -146.9(3) . . . . ?
C1 La C15 C14 75.66(17) . . . . ?
C11 La C15 C14 -72.31(17) . . . . ?
C9 La C15 C14 -127.45(19) . . . . ?
C13 La C15 C14 -18.76(15) . . . . ?
C5 La C15 C14 174.73(15) . . . . ?
C7 La C15 C14 132.77(16) . . . . ?
C14 C15 C16 C9 -1.6(6) . . . . ?
La C15 C16 C9 -50.9(3) . . . . ?
C14 C15 C16 La 49.3(3) . . . . ?
C10 C9 C16 C15 -2.5(5) . . . . ?
Si4 C9 C16 C15 176.1(3) . . . . ?
La C9 C16 C15 51.1(3) . . . . ?
C10 C9 C16 La -53.6(3) . . . . ?
Si4 C9 C16 La 125.08(16) . . . . ?
C2 La C16 C15 41.3(3) . . . . ?
C10 La C16 C15 -123.83(19) . . . . ?
C3 La C16 C15 148.1(7) . . . . ?
C8 La C16 C15 74.77(17) . . . . ?
C1 La C16 C15 52.41(19) . . . . ?
C11 La C16 C15 -99.54(17) . . . . ?
C9 La C16 C15 -146.1(3) . . . . ?
C13 La C16 C15 -42.05(16) . . . . ?
C5 La C16 C15 155.06(16) . . . . ?
C7 La C16 C15 102.82(17) . . . . ?
C2 La C16 C9 -172.55(16) . . . . ?
C10 La C16 C9 22.31(14) . . . . ?
C3 La C16 C9 -65.8(8) . . . . ?
C8 La C16 C9 -139.09(15) . . . . ?
C1 La C16 C9 -161.45(14) . . . . ?
C11 La C16 C9 46.61(15) . . . . ?
C13 La C16 C9 104.10(16) . . . . ?
C5 La C16 C9 -58.79(17) . . . . ?
C15 La C16 C9 146.1(3) . . . . ?
C7 La C16 C9 -111.04(16) . . . . ?
O1 C30 C31 O2 -54.1(4) . . . . ?
O3 C34 C35 O4 -55.6(4) . . . . ?
O5 C38 C39 O6 52.3(3) . . . . ?
C31 C30 O1 C29 -169.8(4) . . . . ?
C31 C30 O1 Li 36.2(4) . . . . ?
C30 C31 O2 C32 -175.4(3) . . . . ?
C30 C31 O2 Li 45.5(3) . . . . ?
C35 C34 O3 C33 179.2(3) . . . . ?
C35 C34 O3 Li 32.6(4) . . . . ?
C34 C35 O4 C36 -169.8(3) . . . . ?
C34 C35 O4 Li 48.8(4) . . . . ?
C39 C38 O5 C37 170.2(3) . . . . ?
C39 C38 O5 Li -42.7(3) . . . . ?
C38 C39 O6 C40 173.8(3) . . . . ?
C38 C39 O6 Li -38.2(4) . . . . ?
C33 O3 Li O1 -56.9(4) . . . . ?
C34 O3 Li O1 84.5(3) . . . . ?
C33 O3 Li O6 139.3(11) . . . . ?
C34 O3 Li O6 -79.3(12) . . . . ?
C33 O3 Li O2 22.2(4) . . . . ?
C34 O3 Li O2 163.6(3) . . . . ?
C33 O3 Li O4 -145.8(3) . . . . ?
C34 O3 Li O4 -4.4(3) . . . . ?
C33 O3 Li O5 123.5(3) . . . . ?
C34 O3 Li O5 -95.1(3) . . . . ?
C29 O1 Li O3 -68.4(4) . . . . ?
C30 O1 Li O3 80.8(3) . . . . ?
C29 O1 Li O6 107.4(4) . . . . ?
C30 O1 Li O6 -103.4(3) . . . . ?
C29 O1 Li O2 -158.6(4) . . . . ?
C30 O1 Li O2 -9.4(3) . . . . ?
C29 O1 Li O4 9.9(4) . . . . ?
C30 O1 Li O4 159.2(2) . . . . ?
C29 O1 Li O5 110.0(13) . . . . ?
C30 O1 Li O5 -100.8(13) . . . . ?
C39 O6 Li O3 -4.3(13) . . . . ?
C40 O6 Li O3 139.9(11) . . . . ?
C39 O6 Li O1 -168.5(2) . . . . ?
C40 O6 Li O1 -24.3(3) . . . . ?
C39 O6 Li O2 112.7(3) . . . . ?
C40 O6 Li O2 -103.2(3) . . . . ?
C39 O6 Li O4 -76.6(3) . . . . ?
C40 O6 Li O4 67.6(3) . . . . ?
C39 O6 Li O5 12.1(3) . . . . ?
C40 O6 Li O5 156.3(2) . . . . ?
C32 O2 Li O3 104.0(3) . . . . ?
C31 O2 Li O3 -122.7(3) . . . . ?
C32 O2 Li O1 -153.7(3) . . . . ?
C31 O2 Li O1 -20.3(3) . . . . ?
C32 O2 Li O6 -62.4(4) . . . . ?
C31 O2 Li O6 70.9(3) . . . . ?
C32 O2 Li O4 156.0(10) . . . . ?
C31 O2 Li O4 -70.7(11) . . . . ?
C32 O2 Li O5 13.3(4) . . . . ?
C31 O2 Li O5 146.6(2) . . . . ?
C36 O4 Li O3 -157.9(3) . . . . ?
C35 O4 Li O3 -24.7(3) . . . . ?
C36 O4 Li O1 99.6(3) . . . . ?
C35 O4 Li O1 -127.3(3) . . . . ?
C36 O4 Li O6 7.3(4) . . . . ?
C35 O4 Li O6 140.4(3) . . . . ?
C36 O4 Li O2 148.6(10) . . . . ?
C35 O4 Li O2 -78.3(11) . . . . ?
C36 O4 Li O5 -67.8(3) . . . . ?
C35 O4 Li O5 65.3(3) . . . . ?
C38 O5 Li O3 -166.3(2) . . . . ?
C37 O5 Li O3 -24.8(4) . . . . ?
C38 O5 Li O1 15.2(14) . . . . ?
C37 O5 Li O1 156.8(12) . . . . ?
C38 O5 Li O6 17.9(3) . . . . ?
C37 O5 Li O6 159.5(3) . . . . ?
C38 O5 Li O2 -73.6(3) . . . . ?
C37 O5 Li O2 68.0(3) . . . . ?
C38 O5 Li O4 115.4(2) . . . . ?
C37 O5 Li O4 -103.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        29.23
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.871
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.088

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

data_ip417
_database_code_depnum_ccdc_archive 'CCDC 1052369'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H78 Li O6 Pr Si4'
_chemical_formula_weight         915.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.532(2)
_cell_length_b                   12.286(3)
_cell_length_c                   18.388(4)
_cell_angle_alpha                98.82(3)
_cell_angle_beta                 102.49(3)
_cell_angle_gamma                99.04(3)
_cell_volume                     2464.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    68174
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      29.58

_exptl_crystal_description       yellow
_exptl_crystal_colour            prism
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26670
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         29.16
_reflns_number_total             13005
_reflns_number_gt                12075
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0306P)²+1.0261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13005
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr Pr 0.858191(8) 0.638124(7) 0.741346(5) 0.02010(3) Uani 1 1 d . . .
Si1 Si 0.78036(5) 0.36916(4) 0.55353(3) 0.02736(10) Uani 1 1 d . . .
Si2 Si 0.52916(5) 0.71425(4) 0.78538(3) 0.02717(10) Uani 1 1 d . . .
Si3 Si 0.80562(5) 0.89110(4) 0.61281(3) 0.03007(11) Uani 1 1 d . . .
Si4 Si 1.06803(5) 0.77079(5) 0.96142(3) 0.03205(11) Uani 1 1 d . . .
C1 C 0.75255(16) 0.43778(14) 0.64437(10) 0.0241(3) Uani 1 1 d . . .
C2 C 0.66576(15) 0.50806(14) 0.63407(10) 0.0237(3) Uani 1 1 d . . .
H2 H 0.6341 0.5072 0.5818 0.028 Uiso 1 1 calc R . .
C3 C 0.61391(15) 0.57857(14) 0.68015(10) 0.0227(3) Uani 1 1 d . . .
H3 H 0.5570 0.6127 0.6506 0.027 Uiso 1 1 calc R . .
C4 C 0.62405(15) 0.61223(14) 0.75900(10) 0.0223(3) Uani 1 1 d . . .
C5 C 0.69349(16) 0.57992(15) 0.82305(10) 0.0249(3) Uani 1 1 d . . .
H5 H 0.6817 0.6172 0.8694 0.030 Uiso 1 1 calc R . .
C6 C 0.77521(16) 0.50684(14) 0.83538(10) 0.0256(3) Uani 1 1 d . . .
H6 H 0.8018 0.5043 0.8876 0.031 Uiso 1 1 calc R . .
C7 C 0.82695(17) 0.43687(15) 0.78932(11) 0.0273(4) Uani 1 1 d . . .
H7 H 0.8805 0.3989 0.8180 0.033 Uiso 1 1 calc R . .
C8 C 0.81884(16) 0.40916(14) 0.71084(11) 0.0261(3) Uani 1 1 d . . .
H8 H 0.8704 0.3591 0.6997 0.031 Uiso 1 1 calc R . .
C9 C 1.04118(16) 0.76716(15) 0.85718(10) 0.0261(3) Uani 1 1 d . . .
C10 C 0.96637(16) 0.84200(14) 0.83100(10) 0.0255(3) Uani 1 1 d . . .
H10 H 0.9481 0.8874 0.8721 0.031 Uiso 1 1 calc R . .
C11 C 0.91173(16) 0.86739(14) 0.76071(10) 0.0247(3) Uani 1 1 d . . .
H11 H 0.8672 0.9254 0.7673 0.030 Uiso 1 1 calc R . .
C12 C 0.90578(16) 0.82903(14) 0.68265(10) 0.0245(3) Uani 1 1 d . . .
C13 C 0.96343(17) 0.75021(15) 0.64705(10) 0.0268(3) Uani 1 1 d . . .
H13 H 0.9428 0.7428 0.5934 0.032 Uiso 1 1 calc R . .
C14 C 1.04349(17) 0.68006(16) 0.67099(11) 0.0292(4) Uani 1 1 d . . .
H14 H 1.0658 0.6390 0.6298 0.035 Uiso 1 1 calc R . .
C15 C 1.09862(16) 0.65593(16) 0.74126(12) 0.0300(4) Uani 1 1 d . . .
H15 H 1.1495 0.6030 0.7359 0.036 Uiso 1 1 calc R . .
C16 C 1.09687(16) 0.69100(16) 0.81765(11) 0.0285(4) Uani 1 1 d . . .
H16 H 1.1452 0.6543 0.8508 0.034 Uiso 1 1 calc R . .
C17 C 0.6662(2) 0.23616(19) 0.51321(14) 0.0469(6) Uani 1 1 d . . .
H17A H 0.6699 0.1872 0.5507 0.070 Uiso 1 1 calc R . .
H17B H 0.6837 0.1979 0.4672 0.070 Uiso 1 1 calc R . .
H17C H 0.5850 0.2535 0.5006 0.070 Uiso 1 1 calc R . .
C18 C 0.9342(2) 0.3328(2) 0.56729(14) 0.0475(6) Uani 1 1 d . . .
H18A H 0.9962 0.4016 0.5867 0.071 Uiso 1 1 calc R . .
H18B H 0.9440 0.2953 0.5186 0.071 Uiso 1 1 calc R . .
H18C H 0.9429 0.2825 0.6038 0.071 Uiso 1 1 calc R . .
C19 C 0.7711(2) 0.46403(19) 0.48311(13) 0.0424(5) Uani 1 1 d . . .
H19A H 0.8338 0.5322 0.5033 0.064 Uiso 1 1 calc R . .
H19B H 0.6911 0.4844 0.4735 0.064 Uiso 1 1 calc R . .
H19C H 0.7835 0.4253 0.4355 0.064 Uiso 1 1 calc R . .
C20 C 0.4224(3) 0.7362(3) 0.69978(14) 0.0603(8) Uani 1 1 d . . .
H20A H 0.3758 0.6634 0.6701 0.090 Uiso 1 1 calc R . .
H20B H 0.4683 0.7743 0.6687 0.090 Uiso 1 1 calc R . .
H20C H 0.3670 0.7826 0.7155 0.090 Uiso 1 1 calc R . .
C21 C 0.4342(2) 0.6596(2) 0.84781(15) 0.0452(5) Uani 1 1 d . . .
H21A H 0.4871 0.6490 0.8946 0.068 Uiso 1 1 calc R . .
H21B H 0.3818 0.5876 0.8210 0.068 Uiso 1 1 calc R . .
H21C H 0.3841 0.7137 0.8605 0.068 Uiso 1 1 calc R . .
C22 C 0.6230(2) 0.85134(17) 0.84163(13) 0.0397(5) Uani 1 1 d . . .
H22A H 0.6799 0.8381 0.8858 0.060 Uiso 1 1 calc R . .
H22B H 0.5701 0.8995 0.8587 0.060 Uiso 1 1 calc R . .
H22C H 0.6683 0.8883 0.8098 0.060 Uiso 1 1 calc R . .
C23 C 0.7128(3) 0.9786(3) 0.65821(16) 0.0629(8) Uani 1 1 d . . .
H23A H 0.6632 1.0104 0.6197 0.094 Uiso 1 1 calc R . .
H23B H 0.7664 1.0396 0.6974 0.094 Uiso 1 1 calc R . .
H23C H 0.6600 0.9318 0.6814 0.094 Uiso 1 1 calc R . .
C24 C 0.8981(3) 0.9850(2) 0.56707(15) 0.0524(6) Uani 1 1 d . . .
H24A H 0.8444 1.0165 0.5305 0.079 Uiso 1 1 calc R . .
H24B H 0.9465 0.9417 0.5407 0.079 Uiso 1 1 calc R . .
H24C H 0.9521 1.0462 0.6060 0.079 Uiso 1 1 calc R . .
C25 C 0.7011(3) 0.7806(2) 0.53593(16) 0.0585(7) Uani 1 1 d . . .
H25A H 0.6515 0.8160 0.4998 0.088 Uiso 1 1 calc R . .
H25B H 0.6484 0.7317 0.5579 0.088 Uiso 1 1 calc R . .
H25C H 0.7484 0.7359 0.5095 0.088 Uiso 1 1 calc R . .
C26 C 1.1831(3) 0.8957(3) 1.01664(15) 0.0741(11) Uani 1 1 d . . .
H26A H 1.2589 0.8953 1.0008 0.111 Uiso 1 1 calc R . .
H26B H 1.1975 0.8937 1.0709 0.111 Uiso 1 1 calc R . .
H26C H 1.1536 0.9642 1.0074 0.111 Uiso 1 1 calc R . .
C27 C 1.1208(4) 0.6435(3) 0.98857(17) 0.0712(9) Uani 1 1 d . . .
H27A H 1.1938 0.6351 0.9708 0.107 Uiso 1 1 calc R . .
H27B H 1.0570 0.5770 0.9652 0.107 Uiso 1 1 calc R . .
H27C H 1.1395 0.6515 1.0439 0.107 Uiso 1 1 calc R . .
C28 C 0.9271(3) 0.7796(3) 0.99471(15) 0.0630(8) Uani 1 1 d . . .
H28A H 0.9446 0.7832 1.0497 0.095 Uiso 1 1 calc R . .
H28B H 0.8646 0.7130 0.9690 0.095 Uiso 1 1 calc R . .
H28C H 0.8981 0.8472 0.9828 0.095 Uiso 1 1 calc R . .
C29 C 1.5879(3) 1.1390(3) 0.8019(2) 0.0748(10) Uani 1 1 d . . .
H29A H 1.5713 1.1173 0.8483 0.112 Uiso 1 1 calc R . .
H29B H 1.6713 1.1811 0.8130 0.112 Uiso 1 1 calc R . .
H29C H 1.5773 1.0715 0.7632 0.112 Uiso 1 1 calc R . .
C30 C 1.5228(2) 1.2384(2) 0.70623(14) 0.0473(6) Uani 1 1 d . . .
H30A H 1.4954 1.1723 0.6641 0.057 Uiso 1 1 calc R . .
H30B H 1.6094 1.2687 0.7109 0.057 Uiso 1 1 calc R . .
C31 C 1.4496(2) 1.3255(2) 0.69090(14) 0.0477(6) Uani 1 1 d . . .
H31A H 1.4829 1.3948 0.7300 0.057 Uiso 1 1 calc R . .
H31B H 1.4515 1.3440 0.6406 0.057 Uiso 1 1 calc R . .
C32 C 1.2495(3) 1.3545(3) 0.67085(17) 0.0660(8) Uani 1 1 d . . .
H32A H 1.1668 1.3213 0.6716 0.099 Uiso 1 1 calc R . .
H32B H 1.2510 1.3663 0.6195 0.099 Uiso 1 1 calc R . .
H32C H 1.2761 1.4268 0.7065 0.099 Uiso 1 1 calc R . .
C33 C 1.2316(3) 1.0160(2) 0.64552(15) 0.0576(7) Uani 1 1 d . . .
H33A H 1.2256 1.0796 0.6196 0.086 Uiso 1 1 calc R . .
H33B H 1.1602 0.9561 0.6227 0.086 Uiso 1 1 calc R . .
H33C H 1.3048 0.9877 0.6403 0.086 Uiso 1 1 calc R . .
C34 C 1.2467(3) 0.96148(18) 0.76291(16) 0.0549(7) Uani 1 1 d . . .
H34A H 1.3196 0.9310 0.7575 0.066 Uiso 1 1 calc R . .
H34B H 1.1747 0.9004 0.7413 0.066 Uiso 1 1 calc R . .
C35 C 1.2550(2) 1.00314(19) 0.84446(16) 0.0503(6) Uani 1 1 d . . .
H35A H 1.1799 1.0289 0.8505 0.060 Uiso 1 1 calc R . .
H35B H 1.2661 0.9424 0.8735 0.060 Uiso 1 1 calc R . .
C36 C 1.3850(3) 1.1253(2) 0.95140(15) 0.0546(6) Uani 1 1 d . . .
H36A H 1.4554 1.1874 0.9683 0.082 Uiso 1 1 calc R . .
H36B H 1.4039 1.0610 0.9740 0.082 Uiso 1 1 calc R . .
H36C H 1.3157 1.1494 0.9673 0.082 Uiso 1 1 calc R . .
C37 C 1.0439(2) 1.1942(2) 0.77700(14) 0.0446(5) Uani 1 1 d . . .
H37A H 1.0381 1.1150 0.7551 0.067 Uiso 1 1 calc R . .
H37B H 1.0220 1.2354 0.7361 0.067 Uiso 1 1 calc R . .
H37C H 0.9885 1.1999 0.8104 0.067 Uiso 1 1 calc R . .
C38 C 1.1801(2) 1.35610(17) 0.85335(13) 0.0377(4) Uani 1 1 d . . .
H38A H 1.1167 1.3668 0.8810 0.045 Uiso 1 1 calc R . .
H38B H 1.1737 1.4026 0.8137 0.045 Uiso 1 1 calc R . .
C39 C 1.3029(2) 1.38990(18) 0.90719(12) 0.0376(4) Uani 1 1 d . . .
H39A H 1.3215 1.4720 0.9268 0.045 Uiso 1 1 calc R . .
H39B H 1.3053 1.3513 0.9508 0.045 Uiso 1 1 calc R . .
C40 C 1.5104(2) 1.39890(19) 0.91163(13) 0.0401(5) Uani 1 1 d . . .
H40A H 1.5666 1.3767 0.8818 0.060 Uiso 1 1 calc R . .
H40B H 1.5220 1.3662 0.9574 0.060 Uiso 1 1 calc R . .
H40C H 1.5260 1.4810 0.9262 0.060 Uiso 1 1 calc R . .
O1 O 1.50677(14) 1.20708(13) 0.77489(9) 0.0378(3) Uani 1 1 d . . .
O2 O 1.32822(14) 1.28114(12) 0.69244(8) 0.0380(3) Uani 1 1 d . . .
O3 O 1.23755(15) 1.05129(12) 0.72335(9) 0.0390(3) Uani 1 1 d . . .
O4 O 1.35618(14) 1.09392(12) 0.87137(9) 0.0394(3) Uani 1 1 d . . .
O5 O 1.16474(13) 1.24108(12) 0.81974(8) 0.0350(3) Uani 1 1 d . . .
O6 O 1.38913(13) 1.35945(12) 0.86738(8) 0.0344(3) Uani 1 1 d . . .
Li Li 1.3323(3) 1.2044(3) 0.78834(19) 0.0295(6) Uani 1 1 d . . .


_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
Pr C2 2.719(2) . ?
Pr C10 2.722(2) . ?
Pr C8 2.7274(18) . ?
Pr C16 2.730(2) . ?
Pr C3 2.7323(19) . ?
Pr C9 2.734(2) . ?
Pr C13 2.7373(19) . ?
Pr C11 2.7374(18) . ?
Pr C1 2.738(2) . ?
Pr C5 2.7410(19) . ?
Pr C15 2.7470(19) . ?
Pr C7 2.7474(18) . ?
Si1 C17 1.867(2) . ?
Si1 C19 1.868(2) . ?
Si1 C1 1.8678(19) . ?
Si1 C18 1.870(2) . ?
Si2 C20 1.860(2) . ?
Si2 C4 1.8650(18) . ?
Si2 C22 1.867(2) . ?
Si2 C21 1.875(2) . ?
Si3 C25 1.858(3) . ?
Si3 C23 1.863(3) . ?
Si3 C24 1.864(2) . ?
Si3 C12 1.8708(19) . ?
Si4 C26 1.857(3) . ?
Si4 C27 1.863(3) . ?
Si4 C9 1.8666(19) . ?
Si4 C28 1.869(3) . ?
C1 C8 1.419(2) . ?
C1 C2 1.422(2) . ?
C2 C3 1.408(2) . ?
C3 C4 1.419(2) . ?
C4 C5 1.422(2) . ?
C5 C6 1.408(2) . ?
C6 C7 1.403(3) . ?
C7 C8 1.410(3) . ?
C9 C16 1.414(3) . ?
C9 C10 1.424(3) . ?
C10 C11 1.414(2) . ?
C11 C12 1.424(2) . ?
C12 C13 1.416(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.408(3) . ?
C15 C16 1.410(3) . ?
C29 O1 1.412(3) . ?
C30 O1 1.415(3) . ?
C30 C31 1.486(4) . ?
C31 O2 1.428(3) . ?
C32 O2 1.417(3) . ?
C33 O3 1.414(3) . ?
C34 O3 1.417(3) . ?
C34 C35 1.486(4) . ?
C35 O4 1.422(3) . ?
C36 O4 1.414(3) . ?
C37 O5 1.423(3) . ?
C38 O5 1.420(2) . ?
C38 C39 1.497(3) . ?
C39 O6 1.418(3) . ?
C40 O6 1.423(3) . ?
O1 Li 2.075(4) . ?
O2 Li 2.119(4) . ?
O3 Li 2.064(4) . ?
O4 Li 2.196(4) . ?
O5 Li 2.224(4) . ?
O6 Li 2.125(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pr C10 149.10(6) . . ?
C2 Pr C8 56.78(6) . . ?
C10 Pr C8 152.20(5) . . ?
C2 Pr C16 152.88(6) . . ?
C10 Pr C16 56.52(6) . . ?
C8 Pr C16 101.37(6) . . ?
C2 Pr C3 29.94(5) . . ?
C10 Pr C3 122.76(6) . . ?
C8 Pr C3 77.05(6) . . ?
C16 Pr C3 173.33(5) . . ?
C2 Pr C9 175.58(5) . . ?
C10 Pr C9 30.25(6) . . ?
C8 Pr C9 122.87(6) . . ?
C16 Pr C9 29.99(6) . . ?
C3 Pr C9 146.57(6) . . ?
C2 Pr C13 97.81(6) . . ?
C10 Pr C13 76.73(6) . . ?
C8 Pr C13 117.70(6) . . ?
C16 Pr C13 77.46(6) . . ?
C3 Pr C13 109.07(6) . . ?
C9 Pr C13 86.20(6) . . ?
C2 Pr C11 123.08(6) . . ?
C10 Pr C11 30.01(5) . . ?
C8 Pr C11 173.95(5) . . ?
C16 Pr C11 76.80(6) . . ?
C3 Pr C11 105.43(6) . . ?
C9 Pr C11 57.81(6) . . ?
C13 Pr C11 56.35(6) . . ?
C2 Pr C1 30.21(5) . . ?
C10 Pr C1 176.77(5) . . ?
C8 Pr C1 30.10(5) . . ?
C16 Pr C1 123.51(6) . . ?
C3 Pr C1 57.65(6) . . ?
C9 Pr C1 150.91(6) . . ?
C13 Pr C1 100.07(6) . . ?
C11 Pr C1 147.30(5) . . ?
C2 Pr C5 76.58(6) . . ?
C10 Pr C5 97.09(6) . . ?
C8 Pr C5 77.30(6) . . ?
C16 Pr C5 116.98(6) . . ?
C3 Pr C5 56.38(5) . . ?
C9 Pr C5 99.01(6) . . ?
C13 Pr C5 158.10(6) . . ?
C11 Pr C5 108.71(6) . . ?
C1 Pr C5 85.73(6) . . ?
C2 Pr C15 126.84(6) . . ?
C10 Pr C15 75.86(7) . . ?
C8 Pr C15 92.12(6) . . ?
C16 Pr C15 29.83(6) . . ?
C3 Pr C15 155.71(6) . . ?
C9 Pr C15 57.06(6) . . ?
C13 Pr C15 56.72(6) . . ?
C11 Pr C15 83.47(6) . . ?
C1 Pr C15 102.84(6) . . ?
C5 Pr C15 142.83(6) . . ?
C2 Pr C7 76.09(6) . . ?
C10 Pr C7 125.90(6) . . ?
C8 Pr C7 29.84(6) . . ?
C16 Pr C7 91.73(6) . . ?
C3 Pr C7 83.74(6) . . ?
C9 Pr C7 101.80(6) . . ?
C13 Pr C7 143.34(6) . . ?
C11 Pr C7 154.89(6) . . ?
C1 Pr C7 57.06(6) . . ?
C5 Pr C7 56.60(6) . . ?
C15 Pr C7 97.70(6) . . ?
C17 Si1 C19 109.58(12) . . ?
C17 Si1 C1 109.49(11) . . ?
C19 Si1 C1 111.09(9) . . ?
C17 Si1 C18 107.70(13) . . ?
C19 Si1 C18 106.65(12) . . ?
C1 Si1 C18 112.23(10) . . ?
C20 Si2 C4 111.10(10) . . ?
C20 Si2 C22 110.53(13) . . ?
C4 Si2 C22 112.13(10) . . ?
C20 Si2 C21 106.67(14) . . ?
C4 Si2 C21 110.58(10) . . ?
C22 Si2 C21 105.55(11) . . ?
C25 Si3 C23 108.13(16) . . ?
C25 Si3 C24 107.37(14) . . ?
C23 Si3 C24 106.50(14) . . ?
C25 Si3 C12 111.61(10) . . ?
C23 Si3 C12 112.48(10) . . ?
C24 Si3 C12 110.49(11) . . ?
C26 Si4 C27 107.80(17) . . ?
C26 Si4 C9 111.42(11) . . ?
C27 Si4 C9 112.27(12) . . ?
C26 Si4 C28 106.39(17) . . ?
C27 Si4 C28 107.19(17) . . ?
C9 Si4 C28 111.49(11) . . ?
C8 C1 C2 131.42(17) . . ?
C8 C1 Si1 115.04(13) . . ?
C2 C1 Si1 113.53(13) . . ?
C8 C1 Pr 74.55(10) . . ?
C2 C1 Pr 74.18(10) . . ?
Si1 C1 Pr 132.41(8) . . ?
C3 C2 C1 137.44(16) . . ?
C3 C2 Pr 75.54(10) . . ?
C1 C2 Pr 75.61(10) . . ?
C2 C3 C4 136.91(16) . . ?
C2 C3 Pr 74.52(10) . . ?
C4 C3 Pr 76.26(10) . . ?
C3 C4 C5 131.05(16) . . ?
C3 C4 Si2 116.07(13) . . ?
C5 C4 Si2 112.87(13) . . ?
C3 C4 Pr 73.81(10) . . ?
C5 C4 Pr 74.15(10) . . ?
Si2 C4 Pr 132.95(8) . . ?
C6 C5 C4 136.27(17) . . ?
C6 C5 Pr 75.73(10) . . ?
C4 C5 Pr 75.91(10) . . ?
C7 C6 C5 135.56(17) . . ?
C7 C6 Pr 74.91(10) . . ?
C5 C6 Pr 74.59(10) . . ?
C6 C7 C8 135.58(16) . . ?
C6 C7 Pr 75.55(10) . . ?
C8 C7 Pr 74.29(10) . . ?
C7 C8 C1 135.63(17) . . ?
C7 C8 Pr 75.86(10) . . ?
C1 C8 Pr 75.35(10) . . ?
C16 C9 C10 130.96(17) . . ?
C16 C9 Si4 115.42(14) . . ?
C10 C9 Si4 113.61(14) . . ?
C16 C9 Pr 74.87(10) . . ?
C10 C9 Pr 74.44(10) . . ?
Si4 C9 Pr 129.08(9) . . ?
C11 C10 C9 137.53(18) . . ?
C11 C10 Pr 75.59(10) . . ?
C9 C10 Pr 75.31(10) . . ?
C10 C11 C12 136.87(17) . . ?
C10 C11 Pr 74.41(10) . . ?
C12 C11 Pr 75.71(10) . . ?
C13 C12 C11 131.11(17) . . ?
C13 C12 Si3 112.51(13) . . ?
C11 C12 Si3 116.38(13) . . ?
C13 C12 Pr 74.33(10) . . ?
C11 C12 Pr 74.25(10) . . ?
Si3 C12 Pr 130.83(9) . . ?
C14 C13 C12 136.18(18) . . ?
C14 C13 Pr 75.62(11) . . ?
C12 C13 Pr 75.80(10) . . ?
C13 C14 C15 135.47(18) . . ?
C13 C14 Pr 74.66(10) . . ?
C15 C14 Pr 75.06(11) . . ?
C14 C15 C16 135.72(18) . . ?
C14 C15 Pr 75.25(11) . . ?
C16 C15 Pr 74.42(11) . . ?
C15 C16 C9 135.93(17) . . ?
C15 C16 Pr 75.74(11) . . ?
C9 C16 Pr 75.13(10) . . ?
O1 C30 C31 107.6(2) . . ?
O2 C31 C30 107.70(18) . . ?
O3 C34 C35 109.18(19) . . ?
O4 C35 C34 107.3(2) . . ?
O5 C38 C39 107.58(17) . . ?
O6 C39 C38 108.15(17) . . ?
C29 O1 C30 112.5(2) . . ?
C29 O1 Li 127.7(2) . . ?
C30 O1 Li 113.14(17) . . ?
C32 O2 C31 111.4(2) . . ?
C32 O2 Li 124.16(19) . . ?
C31 O2 Li 108.87(16) . . ?
C33 O3 C34 111.2(2) . . ?
C33 O3 Li 124.63(18) . . ?
C34 O3 Li 112.94(17) . . ?
C36 O4 C35 111.27(19) . . ?
C36 O4 Li 127.45(17) . . ?
C35 O4 Li 105.02(16) . . ?
C38 O5 C37 112.68(17) . . ?
C38 O5 Li 111.09(15) . . ?
C37 O5 Li 125.84(16) . . ?
C39 O6 C40 112.33(16) . . ?
C39 O6 Li 115.46(15) . . ?
C40 O6 Li 123.13(16) . . ?
O3 Li O1 103.06(16) . . ?
O3 Li O2 93.03(14) . . ?
O1 Li O2 78.40(13) . . ?
O3 Li O6 164.85(19) . . ?
O1 Li O6 91.51(14) . . ?
O2 Li O6 93.96(14) . . ?
O3 Li O4 78.54(12) . . ?
O1 Li O4 91.89(15) . . ?
O2 Li O4 165.48(19) . . ?
O6 Li O4 97.09(14) . . ?
O3 Li O5 90.42(14) . . ?
O1 Li O5 166.52(17) . . ?
O2 Li O5 101.08(15) . . ?
O6 Li O5 75.05(12) . . ?
O4 Li O5 90.88(14) . . ?

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
C17 Si1 C1 C8 92.63(16) . . . . ?
C19 Si1 C1 C8 -146.21(15) . . . . ?
C18 Si1 C1 C8 -26.91(17) . . . . ?
C17 Si1 C1 C2 -86.03(15) . . . . ?
C19 Si1 C1 C2 35.13(16) . . . . ?
C18 Si1 C1 C2 154.43(14) . . . . ?
C17 Si1 C1 Pr -175.74(12) . . . . ?
C19 Si1 C1 Pr -54.58(15) . . . . ?
C18 Si1 C1 Pr 64.72(15) . . . . ?
C2 Pr C1 C8 -142.34(16) . . . . ?
C10 Pr C1 C8 137.4(9) . . . . ?
C16 Pr C1 C8 47.87(13) . . . . ?
C3 Pr C1 C8 -124.30(12) . . . . ?
C9 Pr C1 C8 29.01(17) . . . . ?
C13 Pr C1 C8 129.42(11) . . . . ?
C11 Pr C1 C8 169.49(11) . . . . ?
C5 Pr C1 C8 -71.88(11) . . . . ?
C15 Pr C1 C8 71.49(12) . . . . ?
C7 Pr C1 C8 -19.43(10) . . . . ?
C10 Pr C1 C2 -80.3(9) . . . . ?
C8 Pr C1 C2 142.34(16) . . . . ?
C16 Pr C1 C2 -169.79(10) . . . . ?
C3 Pr C1 C2 18.04(9) . . . . ?
C9 Pr C1 C2 171.35(11) . . . . ?
C13 Pr C1 C2 -88.24(11) . . . . ?
C11 Pr C1 C2 -48.16(15) . . . . ?
C5 Pr C1 C2 70.46(11) . . . . ?
C15 Pr C1 C2 -146.16(10) . . . . ?
C7 Pr C1 C2 122.92(12) . . . . ?
C2 Pr C1 Si1 107.65(16) . . . . ?
C10 Pr C1 Si1 27.3(10) . . . . ?
C8 Pr C1 Si1 -110.01(16) . . . . ?
C16 Pr C1 Si1 -62.14(13) . . . . ?
C3 Pr C1 Si1 125.69(13) . . . . ?
C9 Pr C1 Si1 -81.00(16) . . . . ?
C13 Pr C1 Si1 19.40(12) . . . . ?
C11 Pr C1 Si1 59.48(16) . . . . ?
C5 Pr C1 Si1 178.11(12) . . . . ?
C15 Pr C1 Si1 -38.52(12) . . . . ?
C7 Pr C1 Si1 -129.44(13) . . . . ?
C8 C1 C2 C3 3.1(3) . . . . ?
Si1 C1 C2 C3 -178.53(18) . . . . ?
Pr C1 C2 C3 -48.7(2) . . . . ?
C8 C1 C2 Pr 51.74(18) . . . . ?
Si1 C1 C2 Pr -129.87(10) . . . . ?
C10 Pr C2 C3 -37.83(16) . . . . ?
C8 Pr C2 C3 126.89(12) . . . . ?
C16 Pr C2 C3 167.29(11) . . . . ?
C9 Pr C2 C3 40.0(7) . . . . ?
C13 Pr C2 C3 -115.01(10) . . . . ?
C11 Pr C2 C3 -60.34(12) . . . . ?
C1 Pr C2 C3 148.38(16) . . . . ?
C5 Pr C2 C3 43.44(10) . . . . ?
C15 Pr C2 C3 -168.91(10) . . . . ?
C7 Pr C2 C3 101.84(11) . . . . ?
C10 Pr C2 C1 173.79(10) . . . . ?
C8 Pr C2 C1 -21.48(10) . . . . ?
C16 Pr C2 C1 18.92(18) . . . . ?
C3 Pr C2 C1 -148.38(16) . . . . ?
C9 Pr C2 C1 -108.4(7) . . . . ?
C13 Pr C2 C1 96.61(11) . . . . ?
C11 Pr C2 C1 151.29(10) . . . . ?
C5 Pr C2 C1 -104.94(11) . . . . ?
C15 Pr C2 C1 42.72(13) . . . . ?
C7 Pr C2 C1 -46.53(10) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
Pr C2 C3 C4 -48.9(2) . . . . ?
C1 C2 C3 Pr 48.7(2) . . . . ?
C10 Pr C3 C2 158.00(9) . . . . ?
C8 Pr C3 C2 -43.36(10) . . . . ?
C16 Pr C3 C2 -120.4(4) . . . . ?
C9 Pr C3 C2 -174.85(10) . . . . ?
C13 Pr C3 C2 71.80(11) . . . . ?
C11 Pr C3 C2 130.95(10) . . . . ?
C1 Pr C3 C2 -18.20(9) . . . . ?
C5 Pr C3 C2 -126.57(12) . . . . ?
C15 Pr C3 C2 21.98(18) . . . . ?
C7 Pr C3 C2 -72.88(10) . . . . ?
C2 Pr C3 C4 147.98(15) . . . . ?
C10 Pr C3 C4 -54.03(11) . . . . ?
C8 Pr C3 C4 104.62(10) . . . . ?
C16 Pr C3 C4 27.6(5) . . . . ?
C9 Pr C3 C4 -26.87(15) . . . . ?
C13 Pr C3 C4 -140.22(9) . . . . ?
C11 Pr C3 C4 -81.08(10) . . . . ?
C1 Pr C3 C4 129.78(11) . . . . ?
C5 Pr C3 C4 21.40(9) . . . . ?
C15 Pr C3 C4 169.96(12) . . . . ?
C7 Pr C3 C4 75.09(10) . . . . ?
C2 C3 C4 C5 -2.5(3) . . . . ?
Pr C3 C4 C5 -50.97(18) . . . . ?
C2 C3 C4 Si2 178.80(17) . . . . ?
Pr C3 C4 Si2 130.37(10) . . . . ?
C2 C3 C4 Pr 48.4(2) . . . . ?
C20 Si2 C4 C3 7.95(19) . . . . ?
C22 Si2 C4 C3 -116.29(14) . . . . ?
C21 Si2 C4 C3 126.20(15) . . . . ?
C20 Si2 C4 C5 -170.96(16) . . . . ?
C22 Si2 C4 C5 64.80(15) . . . . ?
C21 Si2 C4 C5 -52.70(16) . . . . ?
C20 Si2 C4 Pr 99.75(16) . . . . ?
C22 Si2 C4 Pr -24.49(15) . . . . ?
C21 Si2 C4 Pr -142.00(12) . . . . ?
C2 Pr C4 C3 -18.33(9) . . . . ?
C10 Pr C4 C3 135.73(10) . . . . ?
C8 Pr C4 C3 -70.98(10) . . . . ?
C16 Pr C4 C3 -174.74(10) . . . . ?
C9 Pr C4 C3 163.53(9) . . . . ?
C13 Pr C4 C3 52.35(12) . . . . ?
C11 Pr C4 C3 105.40(10) . . . . ?
C1 Pr C4 C3 -41.44(10) . . . . ?
C5 Pr C4 C3 -142.49(15) . . . . ?
C15 Pr C4 C3 -145.3(4) . . . . ?
C7 Pr C4 C3 -99.88(10) . . . . ?
C2 Pr C4 C5 124.16(11) . . . . ?
C10 Pr C4 C5 -81.79(11) . . . . ?
C8 Pr C4 C5 71.50(11) . . . . ?
C16 Pr C4 C5 -32.25(14) . . . . ?
C3 Pr C4 C5 142.49(15) . . . . ?
C9 Pr C4 C5 -53.99(11) . . . . ?
C13 Pr C4 C5 -165.16(10) . . . . ?
C11 Pr C4 C5 -112.11(11) . . . . ?
C1 Pr C4 C5 101.04(11) . . . . ?
C15 Pr C4 C5 -2.9(5) . . . . ?
C7 Pr C4 C5 42.61(10) . . . . ?
C2 Pr C4 Si2 -129.12(13) . . . . ?
C10 Pr C4 Si2 24.93(12) . . . . ?
C8 Pr C4 Si2 178.22(12) . . . . ?
C16 Pr C4 Si2 74.47(15) . . . . ?
C3 Pr C4 Si2 -110.80(16) . . . . ?
C9 Pr C4 Si2 52.73(13) . . . . ?
C13 Pr C4 Si2 -58.45(14) . . . . ?
C11 Pr C4 Si2 -5.39(12) . . . . ?
C1 Pr C4 Si2 -152.24(12) . . . . ?
C5 Pr C4 Si2 106.72(16) . . . . ?
C15 Pr C4 Si2 103.9(4) . . . . ?
C7 Pr C4 Si2 149.33(12) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
Si2 C4 C5 C6 178.58(18) . . . . ?
Pr C4 C5 C6 -51.0(2) . . . . ?
C3 C4 C5 Pr 50.85(18) . . . . ?
Si2 C4 C5 Pr -130.46(10) . . . . ?
C2 Pr C5 C6 100.64(11) . . . . ?
C10 Pr C5 C6 -110.13(11) . . . . ?
C8 Pr C5 C6 42.21(11) . . . . ?
C16 Pr C5 C6 -54.22(12) . . . . ?
C3 Pr C5 C6 124.97(12) . . . . ?
C9 Pr C5 C6 -79.64(11) . . . . ?
C13 Pr C5 C6 177.98(13) . . . . ?
C11 Pr C5 C6 -138.59(10) . . . . ?
C1 Pr C5 C6 71.46(11) . . . . ?
C15 Pr C5 C6 -34.23(15) . . . . ?
C7 Pr C5 C6 18.61(10) . . . . ?
C2 Pr C5 C4 -45.73(10) . . . . ?
C10 Pr C5 C4 103.51(11) . . . . ?
C8 Pr C5 C4 -104.15(11) . . . . ?
C16 Pr C5 C4 159.41(10) . . . . ?
C3 Pr C5 C4 -21.40(9) . . . . ?
C9 Pr C5 C4 134.00(10) . . . . ?
C13 Pr C5 C4 31.6(2) . . . . ?
C11 Pr C5 C4 75.05(11) . . . . ?
C1 Pr C5 C4 -74.90(11) . . . . ?
C15 Pr C5 C4 179.40(9) . . . . ?
C7 Pr C5 C4 -127.75(12) . . . . ?
C4 C5 C6 C7 2.8(4) . . . . ?
Pr C5 C6 C7 -48.2(2) . . . . ?
C4 C5 C6 Pr 51.0(2) . . . . ?
C2 Pr C6 C7 73.11(11) . . . . ?
C10 Pr C6 C7 -136.91(11) . . . . ?
C8 Pr C6 C7 18.92(10) . . . . ?
C16 Pr C6 C7 -79.58(11) . . . . ?
C3 Pr C6 C7 102.56(11) . . . . ?
C9 Pr C6 C7 -109.28(11) . . . . ?
C13 Pr C6 C7 -27.2(4) . . . . ?
C11 Pr C6 C7 -158.90(10) . . . . ?
C1 Pr C6 C7 43.12(11) . . . . ?
C5 Pr C6 C7 147.29(17) . . . . ?
C15 Pr C6 C7 -55.01(12) . . . . ?
C2 Pr C6 C5 -74.18(11) . . . . ?
C10 Pr C6 C5 75.80(11) . . . . ?
C8 Pr C6 C5 -128.37(12) . . . . ?
C16 Pr C6 C5 133.13(11) . . . . ?
C3 Pr C6 C5 -44.74(11) . . . . ?
C9 Pr C6 C5 103.43(11) . . . . ?
C13 Pr C6 C5 -174.5(3) . . . . ?
C11 Pr C6 C5 53.81(13) . . . . ?
C1 Pr C6 C5 -104.17(11) . . . . ?
C15 Pr C6 C5 157.69(10) . . . . ?
C7 Pr C6 C5 -147.29(17) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
Pr C6 C7 C8 -48.5(2) . . . . ?
C5 C6 C7 Pr 48.1(2) . . . . ?
C2 Pr C7 C6 -101.62(11) . . . . ?
C10 Pr C7 C6 54.16(13) . . . . ?
C8 Pr C7 C6 -147.00(17) . . . . ?
C16 Pr C7 C6 102.89(11) . . . . ?
C3 Pr C7 C6 -72.19(11) . . . . ?
C9 Pr C7 C6 74.40(11) . . . . ?
C13 Pr C7 C6 174.03(10) . . . . ?
C11 Pr C7 C6 41.20(18) . . . . ?
C1 Pr C7 C6 -127.41(12) . . . . ?
C5 Pr C7 C6 -18.69(10) . . . . ?
C15 Pr C7 C6 132.24(11) . . . . ?
C2 Pr C7 C8 45.38(11) . . . . ?
C10 Pr C7 C8 -158.84(10) . . . . ?
C16 Pr C7 C8 -110.11(11) . . . . ?
C3 Pr C7 C8 74.81(11) . . . . ?
C9 Pr C7 C8 -138.60(11) . . . . ?
C13 Pr C7 C8 -38.97(15) . . . . ?
C11 Pr C7 C8 -171.80(12) . . . . ?
C1 Pr C7 C8 19.59(10) . . . . ?
C5 Pr C7 C8 128.31(12) . . . . ?
C15 Pr C7 C8 -80.76(12) . . . . ?
C6 C7 C8 C1 -2.0(4) . . . . ?
Pr C7 C8 C1 -50.9(2) . . . . ?
C6 C7 C8 Pr 48.9(2) . . . . ?
C2 C1 C8 C7 -0.5(3) . . . . ?
Si1 C1 C8 C7 -178.91(18) . . . . ?
Pr C1 C8 C7 51.1(2) . . . . ?
C2 C1 C8 Pr -51.61(18) . . . . ?
Si1 C1 C8 Pr 130.03(11) . . . . ?
C2 Pr C8 C7 -124.32(12) . . . . ?
C10 Pr C8 C7 38.82(18) . . . . ?
C16 Pr C8 C7 73.22(12) . . . . ?
C3 Pr C8 C7 -100.15(11) . . . . ?
C9 Pr C8 C7 50.42(13) . . . . ?
C13 Pr C8 C7 154.90(10) . . . . ?
C11 Pr C8 C7 145.0(5) . . . . ?
C1 Pr C8 C7 -145.88(17) . . . . ?
C5 Pr C8 C7 -42.18(11) . . . . ?
C15 Pr C8 C7 101.82(11) . . . . ?
C2 Pr C8 C1 21.56(10) . . . . ?
C10 Pr C8 C1 -175.30(11) . . . . ?
C16 Pr C8 C1 -140.90(11) . . . . ?
C3 Pr C8 C1 45.73(11) . . . . ?
C9 Pr C8 C1 -163.70(10) . . . . ?
C13 Pr C8 C1 -59.22(12) . . . . ?
C11 Pr C8 C1 -69.1(5) . . . . ?
C5 Pr C8 C1 103.70(11) . . . . ?
C15 Pr C8 C1 -112.30(11) . . . . ?
C7 Pr C8 C1 145.88(17) . . . . ?
C26 Si4 C9 C16 102.7(2) . . . . ?
C27 Si4 C9 C16 -18.3(2) . . . . ?
C28 Si4 C9 C16 -138.57(17) . . . . ?
C26 Si4 C9 C10 -77.74(19) . . . . ?
C27 Si4 C9 C10 161.24(18) . . . . ?
C28 Si4 C9 C10 40.95(18) . . . . ?
C26 Si4 C9 Pr -166.47(16) . . . . ?
C27 Si4 C9 Pr 72.51(18) . . . . ?
C28 Si4 C9 Pr -47.78(17) . . . . ?
C2 Pr C9 C16 133.5(7) . . . . ?
C10 Pr C9 C16 -141.28(17) . . . . ?
C8 Pr C9 C16 49.46(13) . . . . ?
C3 Pr C9 C16 169.09(10) . . . . ?
C13 Pr C9 C16 -71.32(11) . . . . ?
C11 Pr C9 C16 -123.41(12) . . . . ?
C1 Pr C9 C16 32.63(17) . . . . ?
C5 Pr C9 C16 130.10(11) . . . . ?
C15 Pr C9 C16 -19.07(10) . . . . ?
C7 Pr C9 C16 72.53(11) . . . . ?
C2 Pr C9 C10 -85.2(7) . . . . ?
C8 Pr C9 C10 -169.26(10) . . . . ?
C16 Pr C9 C10 141.28(17) . . . . ?
C3 Pr C9 C10 -49.63(15) . . . . ?
C13 Pr C9 C10 69.96(11) . . . . ?
C11 Pr C9 C10 17.87(10) . . . . ?
C1 Pr C9 C10 173.90(11) . . . . ?
C5 Pr C9 C10 -88.63(11) . . . . ?
C15 Pr C9 C10 122.21(12) . . . . ?
C7 Pr C9 C10 -146.20(11) . . . . ?
C2 Pr C9 Si4 22.8(7) . . . . ?
C10 Pr C9 Si4 108.03(17) . . . . ?
C8 Pr C9 Si4 -61.23(14) . . . . ?
C16 Pr C9 Si4 -110.69(16) . . . . ?
C3 Pr C9 Si4 58.40(16) . . . . ?
C13 Pr C9 Si4 177.99(12) . . . . ?
C11 Pr C9 Si4 125.90(14) . . . . ?
C1 Pr C9 Si4 -78.07(17) . . . . ?
C5 Pr C9 Si4 19.40(12) . . . . ?
C15 Pr C9 Si4 -129.76(14) . . . . ?
C7 Pr C9 Si4 -38.17(13) . . . . ?
C16 C9 C10 C11 5.0(4) . . . . ?
Si4 C9 C10 C11 -174.46(18) . . . . ?
Pr C9 C10 C11 -48.1(2) . . . . ?
C16 C9 C10 Pr 53.10(18) . . . . ?
Si4 C9 C10 Pr -126.33(11) . . . . ?
C2 Pr C10 C11 -39.88(16) . . . . ?
C8 Pr C10 C11 168.32(11) . . . . ?
C16 Pr C10 C11 126.70(13) . . . . ?
C3 Pr C10 C11 -61.22(12) . . . . ?
C9 Pr C10 C11 148.72(17) . . . . ?
C13 Pr C10 C11 43.11(11) . . . . ?
C1 Pr C10 C11 35.1(10) . . . . ?
C5 Pr C10 C11 -115.53(11) . . . . ?
C15 Pr C10 C11 101.65(12) . . . . ?
C7 Pr C10 C11 -169.03(10) . . . . ?
C2 Pr C10 C9 171.40(10) . . . . ?
C8 Pr C10 C9 19.60(18) . . . . ?
C16 Pr C10 C9 -22.02(10) . . . . ?
C3 Pr C10 C9 150.06(10) . . . . ?
C13 Pr C10 C9 -105.61(11) . . . . ?
C11 Pr C10 C9 -148.72(17) . . . . ?
C1 Pr C10 C9 -113.6(9) . . . . ?
C5 Pr C10 C9 95.75(11) . . . . ?
C15 Pr C10 C9 -47.08(11) . . . . ?
C7 Pr C10 C9 42.25(13) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
Pr C10 C11 C12 -47.7(2) . . . . ?
C9 C10 C11 Pr 48.1(2) . . . . ?
C2 Pr C11 C10 156.86(10) . . . . ?
C8 Pr C11 C10 -116.4(5) . . . . ?
C16 Pr C11 C10 -43.38(11) . . . . ?
C3 Pr C11 C10 130.12(11) . . . . ?
C9 Pr C11 C10 -18.00(10) . . . . ?
C13 Pr C11 C10 -126.96(13) . . . . ?
C1 Pr C11 C10 -176.56(10) . . . . ?
C5 Pr C11 C10 70.98(12) . . . . ?
C15 Pr C11 C10 -72.92(11) . . . . ?
C7 Pr C11 C10 21.30(19) . . . . ?
C2 Pr C11 C12 -54.60(12) . . . . ?
C10 Pr C11 C12 148.55(17) . . . . ?
C8 Pr C11 C12 32.1(5) . . . . ?
C16 Pr C11 C12 105.16(11) . . . . ?
C3 Pr C11 C12 -81.33(11) . . . . ?
C9 Pr C11 C12 130.54(12) . . . . ?
C13 Pr C11 C12 21.58(10) . . . . ?
C1 Pr C11 C12 -28.02(16) . . . . ?
C5 Pr C11 C12 -140.47(10) . . . . ?
C15 Pr C11 C12 75.62(11) . . . . ?
C7 Pr C11 C12 169.85(12) . . . . ?
C10 C11 C12 C13 -4.5(4) . . . . ?
Pr C11 C12 C13 -51.80(18) . . . . ?
C10 C11 C12 Si3 175.53(18) . . . . ?
Pr C11 C12 Si3 128.21(11) . . . . ?
C10 C11 C12 Pr 47.3(2) . . . . ?
C25 Si3 C12 C13 49.92(18) . . . . ?
C23 Si3 C12 C13 171.67(17) . . . . ?
C24 Si3 C12 C13 -69.47(17) . . . . ?
C25 Si3 C12 C11 -130.08(17) . . . . ?
C23 Si3 C12 C11 -8.34(19) . . . . ?
C24 Si3 C12 C11 110.52(16) . . . . ?
C25 Si3 C12 Pr -38.47(17) . . . . ?
C23 Si3 C12 Pr 83.28(17) . . . . ?
C24 Si3 C12 Pr -157.86(13) . . . . ?
C2 Pr C12 C13 -82.51(11) . . . . ?
C10 Pr C12 C13 124.05(12) . . . . ?
C8 Pr C12 C13 -32.37(15) . . . . ?
C16 Pr C12 C13 71.67(11) . . . . ?
C3 Pr C12 C13 -112.74(11) . . . . ?
C9 Pr C12 C13 101.17(11) . . . . ?
C11 Pr C12 C13 142.05(17) . . . . ?
C1 Pr C12 C13 -54.87(12) . . . . ?
C5 Pr C12 C13 -166.00(10) . . . . ?
C15 Pr C12 C13 42.81(11) . . . . ?
C7 Pr C12 C13 1.3(5) . . . . ?
C2 Pr C12 C11 135.44(11) . . . . ?
C10 Pr C12 C11 -18.01(10) . . . . ?
C8 Pr C12 C11 -174.43(10) . . . . ?
C16 Pr C12 C11 -70.39(11) . . . . ?
C3 Pr C12 C11 105.20(11) . . . . ?
C9 Pr C12 C11 -40.88(11) . . . . ?
C13 Pr C12 C11 -142.05(17) . . . . ?
C1 Pr C12 C11 163.08(10) . . . . ?
C5 Pr C12 C11 51.94(13) . . . . ?
C15 Pr C12 C11 -99.25(12) . . . . ?
C7 Pr C12 C11 -140.8(4) . . . . ?
C2 Pr C12 Si3 23.95(12) . . . . ?
C10 Pr C12 Si3 -129.50(14) . . . . ?
C8 Pr C12 Si3 74.08(15) . . . . ?
C16 Pr C12 Si3 178.12(12) . . . . ?
C3 Pr C12 Si3 -6.29(12) . . . . ?
C9 Pr C12 Si3 -152.37(12) . . . . ?
C13 Pr C12 Si3 106.45(16) . . . . ?
C11 Pr C12 Si3 -111.49(17) . . . . ?
C1 Pr C12 Si3 51.59(13) . . . . ?
C5 Pr C12 Si3 -59.55(14) . . . . ?
C15 Pr C12 Si3 149.26(12) . . . . ?
C7 Pr C12 Si3 107.7(4) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
Si3 C12 C13 C14 -178.92(18) . . . . ?
Pr C12 C13 C14 -50.7(2) . . . . ?
C11 C12 C13 Pr 51.77(18) . . . . ?
Si3 C12 C13 Pr -128.24(10) . . . . ?
C2 Pr C13 C14 -110.49(11) . . . . ?
C10 Pr C13 C14 100.48(12) . . . . ?
C8 Pr C13 C14 -54.03(13) . . . . ?
C16 Pr C13 C14 42.36(11) . . . . ?
C3 Pr C13 C14 -139.07(11) . . . . ?
C9 Pr C13 C14 71.39(12) . . . . ?
C11 Pr C13 C14 124.72(13) . . . . ?
C1 Pr C13 C14 -79.98(12) . . . . ?
C5 Pr C13 C14 176.19(13) . . . . ?
C15 Pr C13 C14 18.85(11) . . . . ?
C7 Pr C13 C14 -33.33(16) . . . . ?
C2 Pr C13 C12 103.09(11) . . . . ?
C10 Pr C13 C12 -45.94(11) . . . . ?
C8 Pr C13 C12 159.55(10) . . . . ?
C16 Pr C13 C12 -104.06(11) . . . . ?
C3 Pr C13 C12 74.50(11) . . . . ?
C9 Pr C13 C12 -75.04(11) . . . . ?
C11 Pr C13 C12 -21.70(10) . . . . ?
C1 Pr C13 C12 133.60(11) . . . . ?
C5 Pr C13 C12 29.8(2) . . . . ?
C15 Pr C13 C12 -127.58(13) . . . . ?
C7 Pr C13 C12 -179.75(10) . . . . ?
C12 C13 C14 C15 2.0(4) . . . . ?
Pr C13 C14 C15 -48.7(2) . . . . ?
C12 C13 C14 Pr 50.7(2) . . . . ?
C2 Pr C14 C13 75.86(12) . . . . ?
C10 Pr C14 C13 -74.38(11) . . . . ?
C8 Pr C14 C13 133.59(11) . . . . ?
C16 Pr C14 C13 -128.26(13) . . . . ?
C3 Pr C14 C13 53.50(13) . . . . ?
C9 Pr C14 C13 -104.45(12) . . . . ?
C11 Pr C14 C13 -44.90(11) . . . . ?
C1 Pr C14 C13 103.65(11) . . . . ?
C5 Pr C14 C13 -169.7(3) . . . . ?
C15 Pr C14 C13 -146.95(18) . . . . ?
C7 Pr C14 C13 158.46(10) . . . . ?
C2 Pr C14 C15 -137.19(11) . . . . ?
C10 Pr C14 C15 72.57(12) . . . . ?
C8 Pr C14 C15 -79.46(12) . . . . ?
C16 Pr C14 C15 18.69(11) . . . . ?
C3 Pr C14 C15 -159.55(10) . . . . ?
C9 Pr C14 C15 42.50(11) . . . . ?
C13 Pr C14 C15 146.95(18) . . . . ?
C11 Pr C14 C15 102.05(12) . . . . ?
C1 Pr C14 C15 -109.40(12) . . . . ?
C5 Pr C14 C15 -22.8(4) . . . . ?
C7 Pr C14 C15 -54.59(13) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
Pr C14 C15 C16 -48.1(2) . . . . ?
C13 C14 C15 Pr 48.6(2) . . . . ?
C2 Pr C15 C14 54.36(13) . . . . ?
C10 Pr C15 C14 -102.10(12) . . . . ?
C8 Pr C15 C14 103.28(12) . . . . ?
C16 Pr C15 C14 -147.34(18) . . . . ?
C3 Pr C15 C14 40.86(19) . . . . ?
C9 Pr C15 C14 -128.18(13) . . . . ?
C13 Pr C15 C14 -18.86(10) . . . . ?
C11 Pr C15 C14 -72.56(12) . . . . ?
C1 Pr C15 C14 74.86(12) . . . . ?
C5 Pr C15 C14 174.89(10) . . . . ?
C7 Pr C15 C14 132.72(11) . . . . ?
C2 Pr C15 C16 -158.30(10) . . . . ?
C10 Pr C15 C16 45.24(11) . . . . ?
C8 Pr C15 C16 -109.38(12) . . . . ?
C3 Pr C15 C16 -171.80(12) . . . . ?
C9 Pr C15 C16 19.16(10) . . . . ?
C13 Pr C15 C16 128.48(13) . . . . ?
C11 Pr C15 C16 74.78(11) . . . . ?
C1 Pr C15 C16 -137.80(11) . . . . ?
C5 Pr C15 C16 -37.77(15) . . . . ?
C7 Pr C15 C16 -79.94(12) . . . . ?
C14 C15 C16 C9 -1.6(4) . . . . ?
Pr C15 C16 C9 -50.0(2) . . . . ?
C14 C15 C16 Pr 48.4(2) . . . . ?
C10 C9 C16 C15 -2.8(4) . . . . ?
Si4 C9 C16 C15 176.65(18) . . . . ?
Pr C9 C16 C15 50.2(2) . . . . ?
C10 C9 C16 Pr -52.94(18) . . . . ?
Si4 C9 C16 Pr 126.48(11) . . . . ?
C2 Pr C16 C15 40.48(18) . . . . ?
C10 Pr C16 C15 -124.36(13) . . . . ?
C8 Pr C16 C15 74.06(12) . . . . ?
C3 Pr C16 C15 149.7(4) . . . . ?
C9 Pr C16 C15 -146.56(17) . . . . ?
C13 Pr C16 C15 -42.11(11) . . . . ?
C11 Pr C16 C15 -100.04(12) . . . . ?
C1 Pr C16 C15 51.76(13) . . . . ?
C5 Pr C16 C15 155.47(11) . . . . ?
C7 Pr C16 C15 102.52(12) . . . . ?
C2 Pr C16 C9 -172.96(11) . . . . ?
C10 Pr C16 C9 22.20(10) . . . . ?
C8 Pr C16 C9 -139.38(11) . . . . ?
C3 Pr C16 C9 -63.8(5) . . . . ?
C13 Pr C16 C9 104.46(11) . . . . ?
C11 Pr C16 C9 46.52(11) . . . . ?
C1 Pr C16 C9 -161.68(10) . . . . ?
C5 Pr C16 C9 -57.97(12) . . . . ?
C15 Pr C16 C9 146.56(17) . . . . ?
C7 Pr C16 C9 -110.91(11) . . . . ?
O1 C30 C31 O2 -54.0(2) . . . . ?
O3 C34 C35 O4 -56.7(3) . . . . ?
O5 C38 C39 O6 52.3(2) . . . . ?
C31 C30 O1 C29 -169.8(2) . . . . ?
C31 C30 O1 Li 36.5(2) . . . . ?
C30 C31 O2 C32 -174.1(2) . . . . ?
C30 C31 O2 Li 45.4(2) . . . . ?
C35 C34 O3 C33 179.0(2) . . . . ?
C35 C34 O3 Li 33.2(3) . . . . ?
C34 C35 O4 C36 -169.0(2) . . . . ?
C34 C35 O4 Li 49.8(2) . . . . ?
C39 C38 O5 C37 170.19(18) . . . . ?
C39 C38 O5 Li -42.5(2) . . . . ?
C38 C39 O6 C40 173.77(17) . . . . ?
C38 C39 O6 Li -38.0(2) . . . . ?
C33 O3 Li O1 -55.7(3) . . . . ?
C34 O3 Li O1 84.6(2) . . . . ?
C33 O3 Li O2 23.1(3) . . . . ?
C34 O3 Li O2 163.43(19) . . . . ?
C33 O3 Li O6 140.5(7) . . . . ?
C34 O3 Li O6 -79.2(8) . . . . ?
C33 O3 Li O4 -145.0(2) . . . . ?
C34 O3 Li O4 -4.6(2) . . . . ?
C33 O3 Li O5 124.2(2) . . . . ?
C34 O3 Li O5 -95.4(2) . . . . ?
C29 O1 Li O3 -68.0(3) . . . . ?
C30 O1 Li O3 80.8(2) . . . . ?
C29 O1 Li O2 -158.5(3) . . . . ?
C30 O1 Li O2 -9.68(18) . . . . ?
C29 O1 Li O6 107.8(3) . . . . ?
C30 O1 Li O6 -103.41(18) . . . . ?
C29 O1 Li O4 10.7(3) . . . . ?
C30 O1 Li O4 159.45(16) . . . . ?
C29 O1 Li O5 112.4(8) . . . . ?
C30 O1 Li O5 -98.8(8) . . . . ?
C32 O2 Li O3 102.8(2) . . . . ?
C31 O2 Li O3 -122.96(17) . . . . ?
C32 O2 Li O1 -154.5(2) . . . . ?
C31 O2 Li O1 -20.24(17) . . . . ?
C32 O2 Li O6 -63.8(3) . . . . ?
C31 O2 Li O6 70.49(19) . . . . ?
C32 O2 Li O4 156.7(7) . . . . ?
C31 O2 Li O4 -69.0(7) . . . . ?
C32 O2 Li O5 11.8(3) . . . . ?
C31 O2 Li O5 146.01(16) . . . . ?
C39 O6 Li O3 -5.0(8) . . . . ?
C40 O6 Li O3 139.4(7) . . . . ?
C39 O6 Li O1 -169.20(15) . . . . ?
C40 O6 Li O1 -24.8(2) . . . . ?
C39 O6 Li O2 112.33(17) . . . . ?
C40 O6 Li O2 -103.27(19) . . . . ?
C39 O6 Li O4 -77.11(19) . . . . ?
C40 O6 Li O4 67.3(2) . . . . ?
C39 O6 Li O5 11.91(18) . . . . ?
C40 O6 Li O5 156.30(16) . . . . ?
C36 O4 Li O3 -158.1(2) . . . . ?
C35 O4 Li O3 -25.34(19) . . . . ?
C36 O4 Li O1 99.0(2) . . . . ?
C35 O4 Li O1 -128.29(18) . . . . ?
C36 O4 Li O2 146.5(7) . . . . ?
C35 O4 Li O2 -80.8(7) . . . . ?
C36 O4 Li O6 7.2(3) . . . . ?
C35 O4 Li O6 139.95(18) . . . . ?
C36 O4 Li O5 -67.8(2) . . . . ?
C35 O4 Li O5 64.91(19) . . . . ?
C38 O5 Li O3 -166.45(15) . . . . ?
C37 O5 Li O3 -24.4(2) . . . . ?
C38 O5 Li O1 13.2(8) . . . . ?
C37 O5 Li O1 155.2(7) . . . . ?
C38 O5 Li O2 -73.27(18) . . . . ?
C37 O5 Li O2 68.8(2) . . . . ?
C38 O5 Li O6 17.91(16) . . . . ?
C37 O5 Li O6 159.95(18) . . . . ?
C38 O5 Li O4 115.01(15) . . . . ?
C37 O5 Li O4 -102.95(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        29.16
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.509
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.066

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

data_ip446
_database_code_depnum_ccdc_archive 'CCDC 1052370'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H78 Gd Li O6 Si4'
_chemical_formula_weight         931.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.428(2)
_cell_length_b                   12.216(2)
_cell_length_c                   18.406(4)
_cell_angle_alpha                98.84(3)
_cell_angle_beta                 102.36(3)
_cell_angle_gamma                99.44(3)
_cell_volume                     2428.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    68355
_cell_measurement_theta_min      1.87
_cell_measurement_theta_max      29.71

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             978
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.3176
_exptl_absorpt_correction_T_max  0.3338
_exptl_crystal_size_rad          0.5600
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27371
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         29.22
_reflns_number_total             12909
_reflns_number_gt                11723
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0617P)²+0.0343P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12909
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_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
Gd Gd 0.858911(9) 0.638244(9) 0.741407(5) 0.02061(4) Uani 1 1 d . . .
Si1 Si 0.78334(6) 0.37036(6) 0.55365(4) 0.02718(13) Uani 1 1 d . . .
Si2 Si 0.52920(6) 0.71542(7) 0.78596(4) 0.03047(14) Uani 1 1 d . . .
Si3 Si 0.80242(7) 0.88835(7) 0.61206(4) 0.03169(14) Uani 1 1 d . . .
Si4 Si 1.06564(7) 0.76983(6) 0.96110(4) 0.03070(14) Uani 1 1 d . . .
C1 C 0.7579(2) 0.4416(2) 0.64494(13) 0.0256(4) Uani 1 1 d . . .
C2 C 0.6708(2) 0.5115(2) 0.63454(12) 0.0252(4) Uani 1 1 d . . .
H2 H 0.6388 0.5102 0.5823 0.030 Uiso 1 1 calc R . .
C3 C 0.6184(2) 0.5829(2) 0.68078(13) 0.0262(4) Uani 1 1 d . . .
H3 H 0.5621 0.6179 0.6514 0.031 Uiso 1 1 calc R . .
C4 C 0.6282(2) 0.6158(2) 0.75961(13) 0.0254(4) Uani 1 1 d . . .
C5 C 0.6982(2) 0.5831(2) 0.82350(13) 0.0266(4) Uani 1 1 d . . .
H5 H 0.6854 0.6195 0.8698 0.032 Uiso 1 1 calc R . .
C6 C 0.7808(2) 0.5114(2) 0.83571(13) 0.0281(5) Uani 1 1 d . . .
H6 H 0.8082 0.5096 0.8879 0.034 Uiso 1 1 calc R . .
C7 C 0.8338(2) 0.4407(2) 0.78944(13) 0.0283(4) Uani 1 1 d . . .
H7 H 0.8887 0.4037 0.8182 0.034 Uiso 1 1 calc R . .
C8 C 0.8247(2) 0.4118(2) 0.71097(13) 0.0279(4) Uani 1 1 d . . .
H8 H 0.8751 0.3603 0.6995 0.033 Uiso 1 1 calc R . .
C9 C 1.0373(2) 0.7651(2) 0.85672(12) 0.0255(4) Uani 1 1 d . . .
C10 C 0.9609(2) 0.8390(2) 0.83023(12) 0.0259(4) Uani 1 1 d . . .
H10 H 0.9406 0.8832 0.8711 0.031 Uiso 1 1 calc R . .
C11 C 0.9069(2) 0.8649(2) 0.76008(13) 0.0254(4) Uani 1 1 d . . .
H11 H 0.8631 0.9239 0.7666 0.030 Uiso 1 1 calc R . .
C12 C 0.9009(2) 0.8257(2) 0.68237(13) 0.0256(4) Uani 1 1 d . . .
C13 C 0.9596(2) 0.7454(2) 0.64652(13) 0.0278(4) Uani 1 1 d . . .
H13 H 0.9383 0.7369 0.5929 0.033 Uiso 1 1 calc R . .
C14 C 1.0404(2) 0.6765(2) 0.67083(14) 0.0282(5) Uani 1 1 d . . .
H14 H 1.0635 0.6355 0.6298 0.034 Uiso 1 1 calc R . .
C15 C 1.0960(2) 0.6528(2) 0.74134(14) 0.0289(5) Uani 1 1 d . . .
H15 H 1.1478 0.6002 0.7361 0.035 Uiso 1 1 calc R . .
C16 C 1.0938(2) 0.6877(2) 0.81743(14) 0.0281(5) Uani 1 1 d . . .
H16 H 1.1417 0.6506 0.8507 0.034 Uiso 1 1 calc R . .
C17 C 0.6663(3) 0.2372(3) 0.51407(17) 0.0433(6) Uani 1 1 d . . .
H17A H 0.6699 0.1880 0.5515 0.065 Uiso 1 1 calc R . .
H17B H 0.6826 0.1982 0.4678 0.065 Uiso 1 1 calc R . .
H17C H 0.5847 0.2553 0.5021 0.065 Uiso 1 1 calc R . .
C18 C 0.9376(3) 0.3323(3) 0.56667(17) 0.0428(6) Uani 1 1 d . . .
H18A H 1.0013 0.4011 0.5862 0.064 Uiso 1 1 calc R . .
H18B H 0.9468 0.2946 0.5178 0.064 Uiso 1 1 calc R . .
H18C H 0.9455 0.2811 0.6028 0.064 Uiso 1 1 calc R . .
C19 C 0.7738(3) 0.4650(3) 0.48268(15) 0.0396(6) Uani 1 1 d . . .
H19A H 0.8369 0.5342 0.5026 0.059 Uiso 1 1 calc R . .
H19B H 0.6928 0.4846 0.4729 0.059 Uiso 1 1 calc R . .
H19C H 0.7866 0.4257 0.4353 0.059 Uiso 1 1 calc R . .
C20 C 0.4185(3) 0.7323(4) 0.70014(18) 0.0597(11) Uani 1 1 d . . .
H20A H 0.3730 0.6577 0.6714 0.090 Uiso 1 1 calc R . .
H20B H 0.4629 0.7710 0.6682 0.090 Uiso 1 1 calc R . .
H20C H 0.3612 0.7773 0.7156 0.090 Uiso 1 1 calc R . .
C21 C 0.4356(3) 0.6576(3) 0.84874(19) 0.0461(7) Uani 1 1 d . . .
H21A H 0.4902 0.6476 0.8951 0.069 Uiso 1 1 calc R . .
H21B H 0.3836 0.5844 0.8220 0.069 Uiso 1 1 calc R . .
H21C H 0.3842 0.7105 0.8620 0.069 Uiso 1 1 calc R . .
C22 C 0.6197(3) 0.8550(3) 0.84197(16) 0.0398(6) Uani 1 1 d . . .
H22A H 0.6773 0.8436 0.8865 0.060 Uiso 1 1 calc R . .
H22B H 0.5643 0.9014 0.8584 0.060 Uiso 1 1 calc R . .
H22C H 0.6651 0.8936 0.8105 0.060 Uiso 1 1 calc R . .
C23 C 0.7050(4) 0.9727(4) 0.6560(2) 0.0684(13) Uani 1 1 d . . .
H23A H 0.6556 1.0042 0.6172 0.103 Uiso 1 1 calc R . .
H23B H 0.7571 1.0344 0.6960 0.103 Uiso 1 1 calc R . .
H23C H 0.6509 0.9238 0.6779 0.103 Uiso 1 1 calc R . .
C24 C 0.8986(3) 0.9853(3) 0.56873(18) 0.0516(8) Uani 1 1 d . . .
H24A H 0.8455 1.0173 0.5320 0.077 Uiso 1 1 calc R . .
H24B H 0.9487 0.9429 0.5429 0.077 Uiso 1 1 calc R . .
H24C H 0.9519 1.0466 0.6086 0.077 Uiso 1 1 calc R . .
C25 C 0.7003(3) 0.7777(3) 0.5326(2) 0.0568(9) Uani 1 1 d . . .
H25A H 0.6509 0.8138 0.4967 0.085 Uiso 1 1 calc R . .
H25B H 0.6461 0.7261 0.5527 0.085 Uiso 1 1 calc R . .
H25C H 0.7500 0.7351 0.5065 0.085 Uiso 1 1 calc R . .
C26 C 1.1843(4) 0.8968(4) 1.01461(18) 0.0668(12) Uani 1 1 d . . .
H26A H 1.2601 0.8953 0.9980 0.100 Uiso 1 1 calc R . .
H26B H 1.1999 0.8964 1.0690 0.100 Uiso 1 1 calc R . .
H26C H 1.1551 0.9655 1.0049 0.100 Uiso 1 1 calc R . .
C27 C 1.1205(4) 0.6429(3) 0.9888(2) 0.0603(10) Uani 1 1 d . . .
H27A H 1.1939 0.6351 0.9707 0.090 Uiso 1 1 calc R . .
H27B H 1.0563 0.5752 0.9660 0.090 Uiso 1 1 calc R . .
H27C H 1.1400 0.6518 1.0441 0.090 Uiso 1 1 calc R . .
C28 C 0.9251(3) 0.7798(4) 0.99569(17) 0.0577(10) Uani 1 1 d . . .
H28A H 0.9437 0.7834 1.0506 0.087 Uiso 1 1 calc R . .
H28B H 0.8609 0.7131 0.9703 0.087 Uiso 1 1 calc R . .
H28C H 0.8968 0.8483 0.9843 0.087 Uiso 1 1 calc R . .
C29 C 1.5940(4) 1.1428(5) 0.8034(3) 0.0731(13) Uani 1 1 d . . .
H29A H 1.5773 1.1211 0.8499 0.110 Uiso 1 1 calc R . .
H29B H 1.6780 1.1863 0.8145 0.110 Uiso 1 1 calc R . .
H29C H 1.5842 1.0745 0.7651 0.110 Uiso 1 1 calc R . .
C30 C 1.5284(3) 1.2412(3) 0.70713(17) 0.0463(7) Uani 1 1 d . . .
H30A H 1.5014 1.1746 0.6650 0.056 Uiso 1 1 calc R . .
H30B H 1.6158 1.2730 0.7120 0.056 Uiso 1 1 calc R . .
C31 C 1.4533(3) 1.3281(3) 0.69176(17) 0.0477(7) Uani 1 1 d . . .
H31A H 1.4865 1.3981 0.7308 0.057 Uiso 1 1 calc R . .
H31B H 1.4552 1.3469 0.6415 0.057 Uiso 1 1 calc R . .
C32 C 1.2516(4) 1.3563(4) 0.6730(2) 0.0618(10) Uani 1 1 d . . .
H32A H 1.1682 1.3221 0.6740 0.093 Uiso 1 1 calc R . .
H32B H 1.2525 1.3693 0.6219 0.093 Uiso 1 1 calc R . .
H32C H 1.2789 1.4286 0.7093 0.093 Uiso 1 1 calc R . .
C33 C 1.2331(4) 1.0152(3) 0.64394(19) 0.0564(9) Uani 1 1 d . . .
H33A H 1.2271 1.0798 0.6187 0.085 Uiso 1 1 calc R . .
H33B H 1.1611 0.9545 0.6206 0.085 Uiso 1 1 calc R . .
H33C H 1.3072 0.9876 0.6386 0.085 Uiso 1 1 calc R . .
C34 C 1.2469(4) 0.9595(3) 0.7611(2) 0.0576(9) Uani 1 1 d . . .
H34A H 1.3199 0.9285 0.7552 0.069 Uiso 1 1 calc R . .
H34B H 1.1736 0.8982 0.7396 0.069 Uiso 1 1 calc R . .
C35 C 1.2562(3) 1.0007(3) 0.8427(2) 0.0505(8) Uani 1 1 d . . .
H35A H 1.1799 1.0248 0.8493 0.061 Uiso 1 1 calc R . .
H35B H 1.2687 0.9395 0.8714 0.061 Uiso 1 1 calc R . .
C36 C 1.3864(4) 1.1251(3) 0.94956(19) 0.0523(8) Uani 1 1 d . . .
H36A H 1.4576 1.1878 0.9666 0.079 Uiso 1 1 calc R . .
H36B H 1.4053 1.0603 0.9720 0.079 Uiso 1 1 calc R . .
H36C H 1.3165 1.1489 0.9656 0.079 Uiso 1 1 calc R . .
C37 C 1.0431(3) 1.1922(3) 0.77711(18) 0.0469(7) Uani 1 1 d . . .
H37A H 1.0372 1.1125 0.7551 0.070 Uiso 1 1 calc R . .
H37B H 1.0212 1.2337 0.7364 0.070 Uiso 1 1 calc R . .
H37C H 0.9868 1.1974 0.8103 0.070 Uiso 1 1 calc R . .
C38 C 1.1806(3) 1.3553(3) 0.85361(17) 0.0388(6) Uani 1 1 d . . .
H38A H 1.1163 1.3658 0.8810 0.047 Uiso 1 1 calc R . .
H38B H 1.1746 1.4021 0.8141 0.047 Uiso 1 1 calc R . .
C39 C 1.3048(3) 1.3902(3) 0.90787(16) 0.0396(6) Uani 1 1 d . . .
H39A H 1.3234 1.4728 0.9277 0.048 Uiso 1 1 calc R . .
H39B H 1.3070 1.3509 0.9512 0.048 Uiso 1 1 calc R . .
C40 C 1.5145(3) 1.4011(3) 0.91255(17) 0.0417(6) Uani 1 1 d . . .
H40A H 1.5717 1.3792 0.8830 0.063 Uiso 1 1 calc R . .
H40B H 1.5257 1.3683 0.9583 0.063 Uiso 1 1 calc R . .
H40C H 1.5302 1.4838 0.9271 0.063 Uiso 1 1 calc R . .
O1 O 1.51203(18) 1.20909(19) 0.77601(11) 0.0385(4) Uani 1 1 d . . .
O2 O 1.33101(19) 1.28256(19) 0.69321(11) 0.0406(4) Uani 1 1 d . . .
O3 O 1.2385(2) 1.04936(18) 0.72193(12) 0.0412(5) Uani 1 1 d . . .
O4 O 1.3574(2) 1.09380(19) 0.86997(12) 0.0428(5) Uani 1 1 d . . .
O5 O 1.16511(17) 1.23987(17) 0.82008(11) 0.0376(4) Uani 1 1 d . . .
O6 O 1.39222(18) 1.36059(18) 0.86796(11) 0.0372(4) Uani 1 1 d . . .
Li Li 1.3353(4) 1.2042(4) 0.7880(3) 0.0336(9) Uani 1 1 d . . .


_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
Gd C2 2.655(3) . ?
Gd C10 2.657(3) . ?
Gd C3 2.664(2) . ?
Gd C16 2.670(3) . ?
Gd C1 2.675(3) . ?
Gd C13 2.675(2) . ?
Gd C9 2.676(3) . ?
Gd C8 2.682(3) . ?
Gd C5 2.684(2) . ?
Gd C11 2.686(2) . ?
Gd C15 2.686(2) . ?
Gd C14 2.688(2) . ?
Si1 C17 1.863(3) . ?
Si1 C19 1.871(3) . ?
Si1 C18 1.872(3) . ?
Si1 C1 1.873(2) . ?
Si2 C22 1.862(3) . ?
Si2 C20 1.863(3) . ?
Si2 C4 1.871(2) . ?
Si2 C21 1.873(3) . ?
Si3 C23 1.860(3) . ?
Si3 C25 1.864(4) . ?
Si3 C24 1.867(3) . ?
Si3 C12 1.869(2) . ?
Si4 C27 1.865(3) . ?
Si4 C28 1.865(3) . ?
Si4 C26 1.866(4) . ?
Si4 C9 1.869(2) . ?
C1 C2 1.416(3) . ?
C1 C8 1.422(3) . ?
C2 C3 1.415(3) . ?
C3 C4 1.420(3) . ?
C4 C5 1.425(3) . ?
C5 C6 1.396(3) . ?
C6 C7 1.416(3) . ?
C7 C8 1.410(3) . ?
C9 C16 1.423(3) . ?
C9 C10 1.423(3) . ?
C10 C11 1.413(3) . ?
C11 C12 1.420(3) . ?
C12 C13 1.432(3) . ?
C13 C14 1.399(3) . ?
C14 C15 1.412(4) . ?
C15 C16 1.407(3) . ?
C29 O1 1.400(4) . ?
C30 O1 1.424(4) . ?
C30 C31 1.493(5) . ?
C31 O2 1.425(4) . ?
C32 O2 1.414(4) . ?
C33 O3 1.417(4) . ?
C34 O3 1.408(4) . ?
C34 C35 1.485(5) . ?
C35 O4 1.425(4) . ?
C36 O4 1.407(4) . ?
C37 O5 1.425(4) . ?
C38 O5 1.416(3) . ?
C38 C39 1.503(4) . ?
C39 O6 1.421(3) . ?
C40 O6 1.424(4) . ?
O1 Li 2.070(5) . ?
O2 Li 2.110(5) . ?
O3 Li 2.076(5) . ?
O4 Li 2.176(5) . ?
O5 Li 2.239(5) . ?
O6 Li 2.135(5) . ?

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
C2 Gd C10 148.01(7) . . ?
C2 Gd C3 30.86(7) . . ?
C10 Gd C3 120.75(8) . . ?
C2 Gd C16 152.26(7) . . ?
C10 Gd C16 58.23(8) . . ?
C3 Gd C16 173.14(7) . . ?
C2 Gd C1 30.82(7) . . ?
C10 Gd C1 176.62(6) . . ?
C3 Gd C1 59.21(8) . . ?
C16 Gd C1 122.27(8) . . ?
C2 Gd C13 95.25(8) . . ?
C10 Gd C13 79.08(8) . . ?
C3 Gd C13 107.05(8) . . ?
C16 Gd C13 79.64(8) . . ?
C1 Gd C13 97.65(8) . . ?
C2 Gd C9 175.51(6) . . ?
C10 Gd C9 30.96(7) . . ?
C3 Gd C9 145.43(7) . . ?
C16 Gd C9 30.87(7) . . ?
C1 Gd C9 150.66(7) . . ?
C13 Gd C9 88.68(8) . . ?
C2 Gd C8 58.15(8) . . ?
C10 Gd C8 151.91(7) . . ?
C3 Gd C8 79.31(8) . . ?
C16 Gd C8 99.35(8) . . ?
C1 Gd C8 30.78(7) . . ?
C13 Gd C8 115.83(8) . . ?
C9 Gd C8 121.88(8) . . ?
C2 Gd C5 78.73(7) . . ?
C10 Gd C5 94.74(8) . . ?
C3 Gd C5 57.90(7) . . ?
C16 Gd C5 115.25(7) . . ?
C1 Gd C5 87.98(8) . . ?
C13 Gd C5 157.96(8) . . ?
C9 Gd C5 96.82(7) . . ?
C8 Gd C5 79.18(8) . . ?
C2 Gd C11 121.42(8) . . ?
C10 Gd C11 30.66(7) . . ?
C3 Gd C11 103.00(8) . . ?
C16 Gd C11 79.04(8) . . ?
C1 Gd C11 146.31(7) . . ?
C13 Gd C11 57.97(7) . . ?
C9 Gd C11 59.12(8) . . ?
C8 Gd C11 173.73(7) . . ?
C5 Gd C11 107.01(8) . . ?
C2 Gd C15 125.61(7) . . ?
C10 Gd C15 78.07(8) . . ?
C3 Gd C15 155.38(7) . . ?
C16 Gd C15 30.45(7) . . ?
C1 Gd C15 101.01(8) . . ?
C13 Gd C15 58.10(8) . . ?
C9 Gd C15 58.47(8) . . ?
C8 Gd C15 89.77(8) . . ?
C5 Gd C15 141.75(8) . . ?
C11 Gd C15 85.84(8) . . ?
C2 Gd C14 104.83(7) . . ?
C10 Gd C14 86.10(8) . . ?
C3 Gd C14 128.39(7) . . ?
C16 Gd C14 58.36(8) . . ?
C1 Gd C14 91.50(8) . . ?
C13 Gd C14 30.23(7) . . ?
C9 Gd C14 79.66(8) . . ?
C8 Gd C14 96.19(8) . . ?
C5 Gd C14 171.68(7) . . ?
C11 Gd C14 77.78(8) . . ?
C15 Gd C14 30.47(8) . . ?
C17 Si1 C19 109.21(15) . . ?
C17 Si1 C18 107.64(15) . . ?
C19 Si1 C18 106.99(15) . . ?
C17 Si1 C1 109.83(13) . . ?
C19 Si1 C1 110.95(12) . . ?
C18 Si1 C1 112.10(12) . . ?
C22 Si2 C20 111.22(18) . . ?
C22 Si2 C4 112.60(12) . . ?
C20 Si2 C4 110.79(12) . . ?
C22 Si2 C21 105.14(14) . . ?
C20 Si2 C21 106.40(18) . . ?
C4 Si2 C21 110.36(13) . . ?
C23 Si3 C25 108.0(2) . . ?
C23 Si3 C24 107.1(2) . . ?
C25 Si3 C24 106.73(18) . . ?
C23 Si3 C12 112.35(13) . . ?
C25 Si3 C12 111.87(14) . . ?
C24 Si3 C12 110.56(14) . . ?
C27 Si4 C28 107.8(2) . . ?
C27 Si4 C26 107.3(2) . . ?
C28 Si4 C26 106.6(2) . . ?
C27 Si4 C9 112.39(14) . . ?
C28 Si4 C9 111.77(13) . . ?
C26 Si4 C9 110.71(14) . . ?
C2 C1 C8 132.1(2) . . ?
C2 C1 Si1 113.20(16) . . ?
C8 C1 Si1 114.66(17) . . ?
C2 C1 Gd 73.79(14) . . ?
C8 C1 Gd 74.86(14) . . ?
Si1 C1 Gd 134.72(11) . . ?
C3 C2 C1 137.4(2) . . ?
C3 C2 Gd 74.94(14) . . ?
C1 C2 Gd 75.39(14) . . ?
C2 C3 C4 136.6(2) . . ?
C2 C3 Gd 74.20(13) . . ?
C4 C3 Gd 76.19(13) . . ?
C3 C4 C5 131.1(2) . . ?
C3 C4 Si2 115.83(17) . . ?
C5 C4 Si2 113.05(16) . . ?
C3 C4 Gd 73.14(13) . . ?
C5 C4 Gd 73.91(13) . . ?
Si2 C4 Gd 135.35(12) . . ?
C6 C5 C4 136.5(2) . . ?
C6 C5 Gd 75.26(13) . . ?
C4 C5 Gd 75.43(13) . . ?
C5 C6 C7 135.7(2) . . ?
C5 C6 Gd 74.63(13) . . ?
C7 C6 Gd 74.60(13) . . ?
C8 C7 C6 135.4(2) . . ?
C8 C7 Gd 74.52(14) . . ?
C6 C7 Gd 74.89(14) . . ?
C7 C8 C1 135.1(2) . . ?
C7 C8 Gd 75.04(14) . . ?
C1 C8 Gd 74.36(14) . . ?
C16 C9 C10 131.2(2) . . ?
C16 C9 Si4 114.93(17) . . ?
C10 C9 Si4 113.87(17) . . ?
C16 C9 Gd 74.34(14) . . ?
C10 C9 Gd 73.78(13) . . ?
Si4 C9 Gd 130.75(12) . . ?
C11 C10 C9 137.7(2) . . ?
C11 C10 Gd 75.78(14) . . ?
C9 C10 Gd 75.26(14) . . ?
C10 C11 C12 136.7(2) . . ?
C10 C11 Gd 73.55(14) . . ?
C12 C11 Gd 75.21(14) . . ?
C11 C12 C13 131.2(2) . . ?
C11 C12 Si3 116.68(17) . . ?
C13 C12 Si3 112.09(16) . . ?
C11 C12 Gd 74.21(13) . . ?
C13 C12 Gd 73.66(14) . . ?
Si3 C12 Gd 132.96(12) . . ?
C14 C13 C12 135.9(2) . . ?
C14 C13 Gd 75.40(13) . . ?
C12 C13 Gd 75.43(13) . . ?
C13 C14 C15 135.7(2) . . ?
C13 C14 Gd 74.37(13) . . ?
C15 C14 Gd 74.69(13) . . ?
C16 C15 C14 135.9(2) . . ?
C16 C15 Gd 74.13(13) . . ?
C14 C15 Gd 74.84(13) . . ?
C15 C16 C9 135.5(2) . . ?
C15 C16 Gd 75.42(14) . . ?
C9 C16 Gd 74.79(13) . . ?
O1 C30 C31 107.5(2) . . ?
O2 C31 C30 108.0(3) . . ?
O3 C34 C35 109.6(3) . . ?
O4 C35 C34 107.8(3) . . ?
O5 C38 C39 107.7(2) . . ?
O6 C39 C38 107.9(2) . . ?
C29 O1 C30 112.8(3) . . ?
C29 O1 Li 128.0(3) . . ?
C30 O1 Li 112.6(2) . . ?
C32 O2 C31 111.6(3) . . ?
C32 O2 Li 123.7(2) . . ?
C31 O2 Li 108.8(2) . . ?
C34 O3 C33 111.9(3) . . ?
C34 O3 Li 112.6(2) . . ?
C33 O3 Li 124.3(2) . . ?
C36 O4 C35 111.5(3) . . ?
C36 O4 Li 127.5(2) . . ?
C35 O4 Li 105.7(2) . . ?
C38 O5 C37 112.6(2) . . ?
C38 O5 Li 111.0(2) . . ?
C37 O5 Li 125.6(2) . . ?
C39 O6 C40 112.1(2) . . ?
C39 O6 Li 115.6(2) . . ?
C40 O6 Li 123.2(2) . . ?
O1 Li O3 103.8(2) . . ?
O1 Li O2 79.11(18) . . ?
O3 Li O2 93.0(2) . . ?
O1 Li O6 91.2(2) . . ?
O3 Li O6 164.5(3) . . ?
O2 Li O6 93.9(2) . . ?
O1 Li O4 92.0(2) . . ?
O3 Li O4 78.76(19) . . ?
O2 Li O4 166.2(3) . . ?
O6 Li O4 96.8(2) . . ?
O1 Li O5 165.9(3) . . ?
O3 Li O5 90.33(19) . . ?
O2 Li O5 101.0(2) . . ?
O6 Li O5 74.73(17) . . ?
O4 Li O5 90.19(18) . . ?

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
C17 Si1 C1 C2 -85.1(2) . . . . ?
C19 Si1 C1 C2 35.7(2) . . . . ?
C18 Si1 C1 C2 155.26(19) . . . . ?
C17 Si1 C1 C8 92.2(2) . . . . ?
C19 Si1 C1 C8 -147.0(2) . . . . ?
C18 Si1 C1 C8 -27.5(2) . . . . ?
C17 Si1 C1 Gd -174.96(16) . . . . ?
C19 Si1 C1 Gd -54.1(2) . . . . ?
C18 Si1 C1 Gd 65.4(2) . . . . ?
C10 Gd C1 C2 -72.4(11) . . . . ?
C3 Gd C1 C2 17.91(12) . . . . ?
C16 Gd C1 C2 -169.96(12) . . . . ?
C13 Gd C1 C2 -87.42(14) . . . . ?
C9 Gd C1 C2 171.54(13) . . . . ?
C8 Gd C1 C2 143.3(2) . . . . ?
C5 Gd C1 C2 71.19(13) . . . . ?
C11 Gd C1 C2 -47.15(19) . . . . ?
C15 Gd C1 C2 -146.29(13) . . . . ?
C14 Gd C1 C2 -117.13(14) . . . . ?
C2 Gd C1 C8 -143.3(2) . . . . ?
C10 Gd C1 C8 144.3(11) . . . . ?
C3 Gd C1 C8 -125.36(15) . . . . ?
C16 Gd C1 C8 46.77(16) . . . . ?
C13 Gd C1 C8 129.31(14) . . . . ?
C9 Gd C1 C8 28.3(2) . . . . ?
C5 Gd C1 C8 -72.08(14) . . . . ?
C11 Gd C1 C8 169.58(13) . . . . ?
C15 Gd C1 C8 70.44(14) . . . . ?
C14 Gd C1 C8 99.60(14) . . . . ?
C2 Gd C1 Si1 106.8(2) . . . . ?
C10 Gd C1 Si1 34.4(12) . . . . ?
C3 Gd C1 Si1 124.74(18) . . . . ?
C16 Gd C1 Si1 -63.13(18) . . . . ?
C13 Gd C1 Si1 19.42(17) . . . . ?
C9 Gd C1 Si1 -81.6(2) . . . . ?
C8 Gd C1 Si1 -109.9(2) . . . . ?
C5 Gd C1 Si1 178.02(16) . . . . ?
C11 Gd C1 Si1 59.7(2) . . . . ?
C15 Gd C1 Si1 -39.45(17) . . . . ?
C14 Gd C1 Si1 -10.29(16) . . . . ?
C8 C1 C2 C3 3.8(5) . . . . ?
Si1 C1 C2 C3 -179.5(3) . . . . ?
Gd C1 C2 C3 -47.2(3) . . . . ?
C8 C1 C2 Gd 51.0(3) . . . . ?
Si1 C1 C2 Gd -132.28(14) . . . . ?
C10 Gd C2 C3 -37.1(2) . . . . ?
C16 Gd C2 C3 167.47(15) . . . . ?
C1 Gd C2 C3 149.0(2) . . . . ?
C13 Gd C2 C3 -114.85(14) . . . . ?
C9 Gd C2 C3 36.2(9) . . . . ?
C8 Gd C2 C3 127.89(16) . . . . ?
C5 Gd C2 C3 43.71(14) . . . . ?
C11 Gd C2 C3 -59.46(15) . . . . ?
C15 Gd C2 C3 -168.91(13) . . . . ?
C14 Gd C2 C3 -144.01(14) . . . . ?
C10 Gd C2 C1 173.91(12) . . . . ?
C3 Gd C2 C1 -149.0(2) . . . . ?
C16 Gd C2 C1 18.5(2) . . . . ?
C13 Gd C2 C1 96.14(14) . . . . ?
C9 Gd C2 C1 -112.9(9) . . . . ?
C8 Gd C2 C1 -21.12(12) . . . . ?
C5 Gd C2 C1 -105.30(14) . . . . ?
C11 Gd C2 C1 151.54(12) . . . . ?
C15 Gd C2 C1 42.08(16) . . . . ?
C14 Gd C2 C1 66.98(14) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
Gd C2 C3 C4 -48.6(3) . . . . ?
C1 C2 C3 Gd 47.3(3) . . . . ?
C10 Gd C3 C2 158.18(13) . . . . ?
C16 Gd C3 C2 -122.4(6) . . . . ?
C1 Gd C3 C2 -17.88(13) . . . . ?
C13 Gd C3 C2 70.93(15) . . . . ?
C9 Gd C3 C2 -175.33(12) . . . . ?
C8 Gd C3 C2 -43.01(14) . . . . ?
C5 Gd C3 C2 -126.87(16) . . . . ?
C11 Gd C3 C2 131.04(14) . . . . ?
C15 Gd C3 C2 22.0(3) . . . . ?
C14 Gd C3 C2 46.44(17) . . . . ?
C2 Gd C3 C4 147.9(2) . . . . ?
C10 Gd C3 C4 -53.88(16) . . . . ?
C16 Gd C3 C4 25.6(7) . . . . ?
C1 Gd C3 C4 130.06(16) . . . . ?
C13 Gd C3 C4 -141.13(14) . . . . ?
C9 Gd C3 C4 -27.4(2) . . . . ?
C8 Gd C3 C4 104.93(15) . . . . ?
C5 Gd C3 C4 21.07(14) . . . . ?
C11 Gd C3 C4 -81.02(15) . . . . ?
C15 Gd C3 C4 169.98(17) . . . . ?
C14 Gd C3 C4 -165.62(13) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
Gd C3 C4 C5 -49.6(3) . . . . ?
C2 C3 C4 Si2 -179.2(3) . . . . ?
Gd C3 C4 Si2 132.78(15) . . . . ?
C2 C3 C4 Gd 48.0(3) . . . . ?
C22 Si2 C4 C3 -116.0(2) . . . . ?
C20 Si2 C4 C3 9.2(3) . . . . ?
C21 Si2 C4 C3 126.8(2) . . . . ?
C22 Si2 C4 C5 65.9(2) . . . . ?
C20 Si2 C4 C5 -168.8(2) . . . . ?
C21 Si2 C4 C5 -51.2(2) . . . . ?
C22 Si2 C4 Gd -24.2(2) . . . . ?
C20 Si2 C4 Gd 101.0(2) . . . . ?
C21 Si2 C4 Gd -141.37(17) . . . . ?
C2 Gd C4 C3 -18.54(14) . . . . ?
C10 Gd C4 C3 135.10(15) . . . . ?
C16 Gd C4 C3 -175.08(14) . . . . ?
C1 Gd C4 C3 -41.75(14) . . . . ?
C13 Gd C4 C3 50.72(17) . . . . ?
C9 Gd C4 C3 162.99(14) . . . . ?
C8 Gd C4 C3 -71.79(15) . . . . ?
C5 Gd C4 C3 -143.3(2) . . . . ?
C11 Gd C4 C3 104.31(15) . . . . ?
C15 Gd C4 C3 -146.8(5) . . . . ?
C14 Gd C4 C3 30.1(3) . . . . ?
C2 Gd C4 C5 124.78(17) . . . . ?
C10 Gd C4 C5 -81.58(15) . . . . ?
C3 Gd C4 C5 143.3(2) . . . . ?
C16 Gd C4 C5 -31.8(2) . . . . ?
C1 Gd C4 C5 101.57(15) . . . . ?
C13 Gd C4 C5 -165.95(14) . . . . ?
C9 Gd C4 C5 -53.69(16) . . . . ?
C8 Gd C4 C5 71.53(15) . . . . ?
C11 Gd C4 C5 -112.36(15) . . . . ?
C15 Gd C4 C5 -3.5(6) . . . . ?
C14 Gd C4 C5 173.38(17) . . . . ?
C2 Gd C4 Si2 -128.48(18) . . . . ?
C10 Gd C4 Si2 25.16(16) . . . . ?
C3 Gd C4 Si2 -109.9(2) . . . . ?
C16 Gd C4 Si2 75.0(2) . . . . ?
C1 Gd C4 Si2 -151.69(16) . . . . ?
C13 Gd C4 Si2 -59.22(19) . . . . ?
C9 Gd C4 Si2 53.05(18) . . . . ?
C8 Gd C4 Si2 178.27(16) . . . . ?
C5 Gd C4 Si2 106.7(2) . . . . ?
C11 Gd C4 Si2 -5.63(16) . . . . ?
C15 Gd C4 Si2 103.3(5) . . . . ?
C14 Gd C4 Si2 -79.9(2) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
Si2 C4 C5 C6 178.0(3) . . . . ?
Gd C4 C5 C6 -49.0(3) . . . . ?
C3 C4 C5 Gd 49.3(3) . . . . ?
Si2 C4 C5 Gd -132.99(15) . . . . ?
C2 Gd C5 C6 101.67(15) . . . . ?
C10 Gd C5 C6 -109.98(15) . . . . ?
C3 Gd C5 C6 126.40(17) . . . . ?
C16 Gd C5 C6 -53.00(16) . . . . ?
C1 Gd C5 C6 72.03(15) . . . . ?
C13 Gd C5 C6 177.56(17) . . . . ?
C9 Gd C5 C6 -78.93(15) . . . . ?
C8 Gd C5 C6 42.32(14) . . . . ?
C11 Gd C5 C6 -138.67(14) . . . . ?
C15 Gd C5 C6 -33.3(2) . . . . ?
C14 Gd C5 C6 -14.5(6) . . . . ?
C2 Gd C5 C4 -45.81(15) . . . . ?
C10 Gd C5 C4 102.54(15) . . . . ?
C3 Gd C5 C4 -21.07(13) . . . . ?
C16 Gd C5 C4 159.52(14) . . . . ?
C1 Gd C5 C4 -75.44(15) . . . . ?
C13 Gd C5 C4 30.1(3) . . . . ?
C9 Gd C5 C4 133.60(15) . . . . ?
C8 Gd C5 C4 -105.16(15) . . . . ?
C11 Gd C5 C4 73.85(15) . . . . ?
C15 Gd C5 C4 179.26(13) . . . . ?
C14 Gd C5 C4 -162.0(4) . . . . ?
C4 C5 C6 C7 1.7(5) . . . . ?
Gd C5 C6 C7 -47.4(3) . . . . ?
C4 C5 C6 Gd 49.1(3) . . . . ?
C2 Gd C6 C5 -74.32(15) . . . . ?
C10 Gd C6 C5 74.88(15) . . . . ?
C3 Gd C6 C5 -44.19(14) . . . . ?
C16 Gd C6 C5 133.47(15) . . . . ?
C1 Gd C6 C5 -104.68(15) . . . . ?
C13 Gd C6 C5 -173.5(5) . . . . ?
C9 Gd C6 C5 102.98(15) . . . . ?
C8 Gd C6 C5 -128.93(16) . . . . ?
C11 Gd C6 C5 53.08(17) . . . . ?
C15 Gd C6 C5 158.03(14) . . . . ?
C14 Gd C6 C5 176.64(13) . . . . ?
C2 Gd C6 C7 73.47(15) . . . . ?
C10 Gd C6 C7 -137.34(14) . . . . ?
C3 Gd C6 C7 103.60(15) . . . . ?
C16 Gd C6 C7 -78.74(15) . . . . ?
C1 Gd C6 C7 43.11(14) . . . . ?
C13 Gd C6 C7 -25.7(6) . . . . ?
C9 Gd C6 C7 -109.24(15) . . . . ?
C8 Gd C6 C7 18.85(13) . . . . ?
C5 Gd C6 C7 147.8(2) . . . . ?
C11 Gd C6 C7 -159.13(13) . . . . ?
C15 Gd C6 C7 -54.18(16) . . . . ?
C14 Gd C6 C7 -35.6(2) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
Gd C6 C7 C8 -48.1(3) . . . . ?
C5 C6 C7 Gd 47.4(3) . . . . ?
C2 Gd C7 C8 44.83(14) . . . . ?
C10 Gd C7 C8 -159.62(13) . . . . ?
C3 Gd C7 C8 74.88(15) . . . . ?
C16 Gd C7 C8 -110.34(15) . . . . ?
C1 Gd C7 C8 19.20(13) . . . . ?
C13 Gd C7 C8 -38.6(2) . . . . ?
C9 Gd C7 C8 -139.36(14) . . . . ?
C5 Gd C7 C8 128.79(17) . . . . ?
C11 Gd C7 C8 -171.91(15) . . . . ?
C15 Gd C7 C8 -80.49(15) . . . . ?
C14 Gd C7 C8 -56.21(16) . . . . ?
C2 Gd C7 C6 -102.34(15) . . . . ?
C10 Gd C7 C6 53.21(17) . . . . ?
C3 Gd C7 C6 -72.29(15) . . . . ?
C16 Gd C7 C6 102.49(15) . . . . ?
C1 Gd C7 C6 -127.97(16) . . . . ?
C13 Gd C7 C6 174.27(13) . . . . ?
C9 Gd C7 C6 73.47(15) . . . . ?
C8 Gd C7 C6 -147.2(2) . . . . ?
C5 Gd C7 C6 -18.38(13) . . . . ?
C11 Gd C7 C6 40.9(2) . . . . ?
C15 Gd C7 C6 132.34(14) . . . . ?
C14 Gd C7 C6 156.62(14) . . . . ?
C6 C7 C8 C1 -0.2(5) . . . . ?
Gd C7 C8 C1 -48.4(3) . . . . ?
C6 C7 C8 Gd 48.2(3) . . . . ?
C2 C1 C8 C7 -2.1(5) . . . . ?
Si1 C1 C8 C7 -178.7(3) . . . . ?
Gd C1 C8 C7 48.6(3) . . . . ?
C2 C1 C8 Gd -50.7(3) . . . . ?
Si1 C1 C8 Gd 132.68(15) . . . . ?
C2 Gd C8 C7 -125.66(16) . . . . ?
C10 Gd C8 C7 37.4(2) . . . . ?
C3 Gd C8 C7 -101.33(15) . . . . ?
C16 Gd C8 C7 71.83(15) . . . . ?
C1 Gd C8 C7 -146.8(2) . . . . ?
C13 Gd C8 C7 154.78(14) . . . . ?
C9 Gd C8 C7 49.06(17) . . . . ?
C5 Gd C8 C7 -42.29(14) . . . . ?
C11 Gd C8 C7 146.4(6) . . . . ?
C15 Gd C8 C7 100.86(15) . . . . ?
C14 Gd C8 C7 130.71(15) . . . . ?
C2 Gd C8 C1 21.14(12) . . . . ?
C10 Gd C8 C1 -175.81(13) . . . . ?
C3 Gd C8 C1 45.47(13) . . . . ?
C16 Gd C8 C1 -141.37(13) . . . . ?
C13 Gd C8 C1 -58.42(15) . . . . ?
C9 Gd C8 C1 -164.14(12) . . . . ?
C5 Gd C8 C1 104.51(14) . . . . ?
C11 Gd C8 C1 -66.8(7) . . . . ?
C15 Gd C8 C1 -112.33(14) . . . . ?
C14 Gd C8 C1 -82.49(14) . . . . ?
C27 Si4 C9 C16 -17.9(3) . . . . ?
C28 Si4 C9 C16 -139.2(2) . . . . ?
C26 Si4 C9 C16 102.1(3) . . . . ?
C27 Si4 C9 C10 161.3(2) . . . . ?
C28 Si4 C9 C10 40.0(3) . . . . ?
C26 Si4 C9 C10 -78.7(2) . . . . ?
C27 Si4 C9 Gd 72.5(2) . . . . ?
C28 Si4 C9 Gd -48.8(2) . . . . ?
C26 Si4 C9 Gd -167.5(2) . . . . ?
C2 Gd C9 C16 137.1(8) . . . . ?
C10 Gd C9 C16 -142.6(2) . . . . ?
C3 Gd C9 C16 169.28(14) . . . . ?
C1 Gd C9 C16 31.5(2) . . . . ?
C13 Gd C9 C16 -71.81(14) . . . . ?
C8 Gd C9 C16 48.11(16) . . . . ?
C5 Gd C9 C16 129.59(14) . . . . ?
C11 Gd C9 C16 -124.64(16) . . . . ?
C15 Gd C9 C16 -19.11(13) . . . . ?
C14 Gd C9 C16 -42.78(14) . . . . ?
C2 Gd C9 C10 -80.4(9) . . . . ?
C3 Gd C9 C10 -48.16(19) . . . . ?
C16 Gd C9 C10 142.6(2) . . . . ?
C1 Gd C9 C10 174.09(13) . . . . ?
C13 Gd C9 C10 70.74(14) . . . . ?
C8 Gd C9 C10 -169.33(12) . . . . ?
C5 Gd C9 C10 -87.85(14) . . . . ?
C11 Gd C9 C10 17.92(12) . . . . ?
C15 Gd C9 C10 123.45(15) . . . . ?
C14 Gd C9 C10 99.78(14) . . . . ?
C2 Gd C9 Si4 27.4(10) . . . . ?
C10 Gd C9 Si4 107.8(2) . . . . ?
C3 Gd C9 Si4 59.6(2) . . . . ?
C16 Gd C9 Si4 -109.6(2) . . . . ?
C1 Gd C9 Si4 -78.1(2) . . . . ?
C13 Gd C9 Si4 178.54(15) . . . . ?
C8 Gd C9 Si4 -61.53(17) . . . . ?
C5 Gd C9 Si4 19.95(16) . . . . ?
C11 Gd C9 Si4 125.72(17) . . . . ?
C15 Gd C9 Si4 -128.75(18) . . . . ?
C14 Gd C9 Si4 -152.42(16) . . . . ?
C16 C9 C10 C11 2.9(5) . . . . ?
Si4 C9 C10 C11 -176.1(3) . . . . ?
Gd C9 C10 C11 -48.2(3) . . . . ?
C16 C9 C10 Gd 51.1(3) . . . . ?
Si4 C9 C10 Gd -127.93(15) . . . . ?
C2 Gd C10 C11 -39.6(2) . . . . ?
C3 Gd C10 C11 -60.65(15) . . . . ?
C16 Gd C10 C11 127.29(15) . . . . ?
C1 Gd C10 C11 27.7(11) . . . . ?
C13 Gd C10 C11 42.80(13) . . . . ?
C9 Gd C10 C11 148.8(2) . . . . ?
C8 Gd C10 C11 168.32(14) . . . . ?
C5 Gd C10 C11 -115.82(14) . . . . ?
C15 Gd C10 C11 102.19(14) . . . . ?
C14 Gd C10 C11 72.48(14) . . . . ?
C2 Gd C10 C9 171.63(12) . . . . ?
C3 Gd C10 C9 150.53(12) . . . . ?
C16 Gd C10 C9 -21.53(12) . . . . ?
C1 Gd C10 C9 -121.2(11) . . . . ?
C13 Gd C10 C9 -106.01(14) . . . . ?
C8 Gd C10 C9 19.5(2) . . . . ?
C5 Gd C10 C9 95.36(13) . . . . ?
C11 Gd C10 C9 -148.8(2) . . . . ?
C15 Gd C10 C9 -46.63(13) . . . . ?
C14 Gd C10 C9 -76.34(14) . . . . ?
C9 C10 C11 C12 2.6(5) . . . . ?
Gd C10 C11 C12 -45.5(3) . . . . ?
C9 C10 C11 Gd 48.1(3) . . . . ?
C2 Gd C11 C10 156.72(12) . . . . ?
C3 Gd C11 C10 129.76(13) . . . . ?
C16 Gd C11 C10 -43.55(13) . . . . ?
C1 Gd C11 C10 -177.17(12) . . . . ?
C13 Gd C11 C10 -128.10(16) . . . . ?
C9 Gd C11 C10 -18.08(12) . . . . ?
C8 Gd C11 C10 -119.2(6) . . . . ?
C5 Gd C11 C10 69.73(14) . . . . ?
C15 Gd C11 C10 -73.51(14) . . . . ?
C14 Gd C11 C10 -103.23(14) . . . . ?
C2 Gd C11 C12 -53.70(15) . . . . ?
C10 Gd C11 C12 149.6(2) . . . . ?
C3 Gd C11 C12 -80.66(14) . . . . ?
C16 Gd C11 C12 106.03(14) . . . . ?
C1 Gd C11 C12 -27.6(2) . . . . ?
C13 Gd C11 C12 21.48(13) . . . . ?
C9 Gd C11 C12 131.50(16) . . . . ?
C8 Gd C11 C12 30.4(7) . . . . ?
C5 Gd C11 C12 -140.69(13) . . . . ?
C15 Gd C11 C12 76.07(14) . . . . ?
C14 Gd C11 C12 46.35(14) . . . . ?
C10 C11 C12 C13 -5.4(5) . . . . ?
Gd C11 C12 C13 -50.5(3) . . . . ?
C10 C11 C12 Si3 175.6(2) . . . . ?
Gd C11 C12 Si3 130.58(16) . . . . ?
C10 C11 C12 Gd 45.0(3) . . . . ?
C23 Si3 C12 C11 -11.0(3) . . . . ?
C25 Si3 C12 C11 -132.6(2) . . . . ?
C24 Si3 C12 C11 108.6(2) . . . . ?
C23 Si3 C12 C13 169.9(2) . . . . ?
C25 Si3 C12 C13 48.2(2) . . . . ?
C24 Si3 C12 C13 -70.6(2) . . . . ?
C23 Si3 C12 Gd 82.0(2) . . . . ?
C25 Si3 C12 Gd -39.7(2) . . . . ?
C24 Si3 C12 Gd -158.47(17) . . . . ?
C2 Gd C12 C11 135.51(14) . . . . ?
C10 Gd C12 C11 -17.55(13) . . . . ?
C3 Gd C12 C11 104.61(14) . . . . ?
C16 Gd C12 C11 -70.71(14) . . . . ?
C1 Gd C12 C11 163.12(13) . . . . ?
C13 Gd C12 C11 -142.8(2) . . . . ?
C9 Gd C12 C11 -40.57(14) . . . . ?
C8 Gd C12 C11 -174.62(13) . . . . ?
C5 Gd C12 C11 51.15(17) . . . . ?
C15 Gd C12 C11 -99.95(15) . . . . ?
C14 Gd C12 C11 -123.78(16) . . . . ?
C2 Gd C12 C13 -81.67(15) . . . . ?
C10 Gd C12 C13 125.26(16) . . . . ?
C3 Gd C12 C13 -112.58(14) . . . . ?
C16 Gd C12 C13 72.11(15) . . . . ?
C1 Gd C12 C13 -54.06(16) . . . . ?
C9 Gd C12 C13 102.25(15) . . . . ?
C8 Gd C12 C13 -31.8(2) . . . . ?
C5 Gd C12 C13 -166.04(13) . . . . ?
C11 Gd C12 C13 142.8(2) . . . . ?
C15 Gd C12 C13 42.87(14) . . . . ?
C14 Gd C12 C13 19.04(13) . . . . ?
C2 Gd C12 Si3 23.54(16) . . . . ?
C10 Gd C12 Si3 -129.53(17) . . . . ?
C3 Gd C12 Si3 -7.37(15) . . . . ?
C16 Gd C12 Si3 177.32(15) . . . . ?
C1 Gd C12 Si3 51.15(17) . . . . ?
C13 Gd C12 Si3 105.2(2) . . . . ?
C9 Gd C12 Si3 -152.54(15) . . . . ?
C8 Gd C12 Si3 73.41(19) . . . . ?
C5 Gd C12 Si3 -60.83(18) . . . . ?
C11 Gd C12 Si3 -112.0(2) . . . . ?
C15 Gd C12 Si3 148.08(16) . . . . ?
C14 Gd C12 Si3 124.25(17) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
Si3 C12 C13 C14 179.6(3) . . . . ?
Gd C12 C13 C14 -50.0(3) . . . . ?
C11 C12 C13 Gd 50.6(3) . . . . ?
Si3 C12 C13 Gd -130.35(15) . . . . ?
C2 Gd C13 C14 -110.67(15) . . . . ?
C10 Gd C13 C14 101.15(15) . . . . ?
C3 Gd C13 C14 -139.80(14) . . . . ?
C16 Gd C13 C14 41.80(15) . . . . ?
C1 Gd C13 C14 -79.74(15) . . . . ?
C9 Gd C13 C14 71.51(15) . . . . ?
C8 Gd C13 C14 -53.65(16) . . . . ?
C5 Gd C13 C14 176.56(17) . . . . ?
C11 Gd C13 C14 125.28(17) . . . . ?
C15 Gd C13 C14 18.50(14) . . . . ?
C2 Gd C13 C12 102.79(15) . . . . ?
C10 Gd C13 C12 -45.39(14) . . . . ?
C3 Gd C13 C12 73.66(15) . . . . ?
C16 Gd C13 C12 -104.74(15) . . . . ?
C1 Gd C13 C12 133.72(14) . . . . ?
C9 Gd C13 C12 -75.04(15) . . . . ?
C8 Gd C13 C12 159.81(13) . . . . ?
C5 Gd C13 C12 30.0(3) . . . . ?
C11 Gd C13 C12 -21.27(13) . . . . ?
C15 Gd C13 C12 -128.04(17) . . . . ?
C14 Gd C13 C12 -146.5(2) . . . . ?
C12 C13 C14 C15 2.8(5) . . . . ?
Gd C13 C14 C15 -47.2(3) . . . . ?
C12 C13 C14 Gd 50.0(3) . . . . ?
C2 Gd C14 C13 74.54(15) . . . . ?
C10 Gd C14 C13 -74.93(15) . . . . ?
C3 Gd C14 C13 51.93(18) . . . . ?
C16 Gd C14 C13 -129.63(17) . . . . ?
C1 Gd C14 C13 102.69(15) . . . . ?
C9 Gd C14 C13 -105.47(15) . . . . ?
C8 Gd C14 C13 133.18(15) . . . . ?
C5 Gd C14 C13 -171.1(4) . . . . ?
C11 Gd C14 C13 -45.09(15) . . . . ?
C15 Gd C14 C13 -147.9(2) . . . . ?
C2 Gd C14 C15 -137.55(15) . . . . ?
C10 Gd C14 C15 72.98(15) . . . . ?
C3 Gd C14 C15 -160.16(14) . . . . ?
C16 Gd C14 C15 18.28(14) . . . . ?
C1 Gd C14 C15 -109.41(15) . . . . ?
C13 Gd C14 C15 147.9(2) . . . . ?
C9 Gd C14 C15 42.44(15) . . . . ?
C8 Gd C14 C15 -78.91(16) . . . . ?
C5 Gd C14 C15 -23.1(6) . . . . ?
C11 Gd C14 C15 102.82(16) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
Gd C14 C15 C16 -46.7(3) . . . . ?
C13 C14 C15 Gd 47.1(3) . . . . ?
C2 Gd C15 C16 -158.41(14) . . . . ?
C10 Gd C15 C16 45.38(15) . . . . ?
C3 Gd C15 C16 -172.11(17) . . . . ?
C1 Gd C15 C16 -137.94(15) . . . . ?
C13 Gd C15 C16 129.84(17) . . . . ?
C9 Gd C15 C16 19.36(14) . . . . ?
C8 Gd C15 C16 -109.11(16) . . . . ?
C5 Gd C15 C16 -37.1(2) . . . . ?
C11 Gd C15 C16 75.37(15) . . . . ?
C14 Gd C15 C16 148.2(2) . . . . ?
C2 Gd C15 C14 53.38(18) . . . . ?
C10 Gd C15 C14 -102.83(16) . . . . ?
C3 Gd C15 C14 39.7(3) . . . . ?
C16 Gd C15 C14 -148.2(2) . . . . ?
C1 Gd C15 C14 73.85(16) . . . . ?
C13 Gd C15 C14 -18.37(14) . . . . ?
C9 Gd C15 C14 -128.85(17) . . . . ?
C8 Gd C15 C14 102.68(15) . . . . ?
C5 Gd C15 C14 174.73(13) . . . . ?
C11 Gd C15 C14 -72.84(15) . . . . ?
C14 C15 C16 C9 -2.4(5) . . . . ?
Gd C15 C16 C9 -49.3(3) . . . . ?
C14 C15 C16 Gd 46.9(3) . . . . ?
C10 C9 C16 C15 -1.4(5) . . . . ?
Si4 C9 C16 C15 177.6(3) . . . . ?
Gd C9 C16 C15 49.5(3) . . . . ?
C10 C9 C16 Gd -50.9(3) . . . . ?
Si4 C9 C16 Gd 128.12(15) . . . . ?
C2 Gd C16 C15 40.0(2) . . . . ?
C10 Gd C16 C15 -125.00(17) . . . . ?
C3 Gd C16 C15 151.4(6) . . . . ?
C1 Gd C16 C15 51.05(17) . . . . ?
C13 Gd C16 C15 -41.50(15) . . . . ?
C9 Gd C16 C15 -146.6(2) . . . . ?
C8 Gd C16 C15 73.25(16) . . . . ?
C5 Gd C16 C15 155.63(14) . . . . ?
C11 Gd C16 C15 -100.59(15) . . . . ?
C14 Gd C16 C15 -18.29(14) . . . . ?
C2 Gd C16 C9 -173.42(14) . . . . ?
C10 Gd C16 C9 21.58(13) . . . . ?
C3 Gd C16 C9 -62.0(7) . . . . ?
C1 Gd C16 C9 -162.36(13) . . . . ?
C13 Gd C16 C9 105.08(15) . . . . ?
C8 Gd C16 C9 -140.16(14) . . . . ?
C5 Gd C16 C9 -57.78(16) . . . . ?
C11 Gd C16 C9 45.99(14) . . . . ?
C15 Gd C16 C9 146.6(2) . . . . ?
C14 Gd C16 C9 128.30(17) . . . . ?
O1 C30 C31 O2 -53.8(3) . . . . ?
O3 C34 C35 O4 -55.3(4) . . . . ?
O5 C38 C39 O6 52.7(3) . . . . ?
C31 C30 O1 C29 -169.5(3) . . . . ?
C31 C30 O1 Li 36.6(3) . . . . ?
C30 C31 O2 C32 -175.2(3) . . . . ?
C30 C31 O2 Li 44.8(3) . . . . ?
C35 C34 O3 C33 178.3(3) . . . . ?
C35 C34 O3 Li 32.7(4) . . . . ?
C34 C35 O4 C36 -169.4(3) . . . . ?
C34 C35 O4 Li 48.4(3) . . . . ?
C39 C38 O5 C37 170.2(2) . . . . ?
C39 C38 O5 Li -43.1(3) . . . . ?
C38 C39 O6 C40 173.8(2) . . . . ?
C38 C39 O6 Li -38.0(3) . . . . ?
C29 O1 Li O3 -68.6(4) . . . . ?
C30 O1 Li O3 80.4(3) . . . . ?
C29 O1 Li O2 -159.1(3) . . . . ?
C30 O1 Li O2 -10.1(3) . . . . ?
C29 O1 Li O6 107.2(4) . . . . ?
C30 O1 Li O6 -103.8(2) . . . . ?
C29 O1 Li O4 10.3(4) . . . . ?
C30 O1 Li O4 159.3(2) . . . . ?
C29 O1 Li O5 109.2(10) . . . . ?
C30 O1 Li O5 -101.8(10) . . . . ?
C34 O3 Li O1 84.5(3) . . . . ?
C33 O3 Li O1 -56.1(4) . . . . ?
C34 O3 Li O2 164.1(2) . . . . ?
C33 O3 Li O2 23.5(3) . . . . ?
C34 O3 Li O6 -79.6(10) . . . . ?
C33 O3 Li O6 139.8(9) . . . . ?
C34 O3 Li O4 -4.8(3) . . . . ?
C33 O3 Li O4 -145.4(3) . . . . ?
C34 O3 Li O5 -94.9(3) . . . . ?
C33 O3 Li O5 124.5(3) . . . . ?
C32 O2 Li O1 -153.7(3) . . . . ?
C31 O2 Li O1 -19.7(2) . . . . ?
C32 O2 Li O3 102.9(3) . . . . ?
C31 O2 Li O3 -123.1(2) . . . . ?
C32 O2 Li O6 -63.2(3) . . . . ?
C31 O2 Li O6 70.8(3) . . . . ?
C32 O2 Li O4 155.7(10) . . . . ?
C31 O2 Li O4 -70.3(11) . . . . ?
C32 O2 Li O5 12.0(4) . . . . ?
C31 O2 Li O5 146.0(2) . . . . ?
C39 O6 Li O1 -168.7(2) . . . . ?
C40 O6 Li O1 -24.4(3) . . . . ?
C39 O6 Li O3 -4.1(11) . . . . ?
C40 O6 Li O3 140.2(9) . . . . ?
C39 O6 Li O2 112.1(2) . . . . ?
C40 O6 Li O2 -103.6(3) . . . . ?
C39 O6 Li O4 -76.5(3) . . . . ?
C40 O6 Li O4 67.8(3) . . . . ?
C39 O6 Li O5 11.8(2) . . . . ?
C40 O6 Li O5 156.1(2) . . . . ?
C36 O4 Li O1 97.9(3) . . . . ?
C35 O4 Li O1 -128.1(2) . . . . ?
C36 O4 Li O3 -158.5(3) . . . . ?
C35 O4 Li O3 -24.4(2) . . . . ?
C36 O4 Li O2 147.3(10) . . . . ?
C35 O4 Li O2 -78.6(11) . . . . ?
C36 O4 Li O6 6.4(3) . . . . ?
C35 O4 Li O6 140.5(2) . . . . ?
C36 O4 Li O5 -68.2(3) . . . . ?
C35 O4 Li O5 65.9(2) . . . . ?
C38 O5 Li O1 16.2(11) . . . . ?
C37 O5 Li O1 157.7(10) . . . . ?
C38 O5 Li O3 -165.9(2) . . . . ?
C37 O5 Li O3 -24.4(3) . . . . ?
C38 O5 Li O2 -72.7(2) . . . . ?
C37 O5 Li O2 68.8(3) . . . . ?
C38 O5 Li O6 18.3(2) . . . . ?
C37 O5 Li O6 159.8(2) . . . . ?
C38 O5 Li O4 115.3(2) . . . . ?
C37 O5 Li O4 -103.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        29.22
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.845
_refine_diff_density_min         -2.317
_refine_diff_density_rms         0.104

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

data_ip411
_database_code_depnum_ccdc_archive 'CCDC 1052371'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H78 Li O6 Si4 Y'
_chemical_formula_weight         863.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.445(2)
_cell_length_b                   12.219(2)
_cell_length_c                   18.477(4)
_cell_angle_alpha                99.13(3)
_cell_angle_beta                 102.20(3)
_cell_angle_gamma                99.68(3)
_cell_volume                     2438.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    38308
_cell_measurement_theta_min      1.93
_cell_measurement_theta_max      29.55

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.3643
_exptl_absorpt_correction_T_max  0.3784
_exptl_crystal_size_rad          0.5200
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27154
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         29.31
_reflns_number_total             13062
_reflns_number_gt                9966
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL v4.5'
_computing_publication_material  'Bruker SHELXTL v4.5'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0518P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13062
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.003
_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
Y Y 0.860645(19) 0.635951(17) 0.741857(12) 0.02145(6) Uani 1 1 d . . .
Si1 Si 0.78494(6) 0.36872(5) 0.55420(4) 0.02915(14) Uani 1 1 d . . .
Si2 Si 0.53308(6) 0.71495(6) 0.78677(4) 0.03253(15) Uani 1 1 d . . .
Si3 Si 0.80331(7) 0.88380(6) 0.61297(4) 0.03472(15) Uani 1 1 d . . .
Si4 Si 1.06611(7) 0.76767(6) 0.96049(4) 0.03457(16) Uani 1 1 d . . .
C1 C 0.7610(2) 0.44092(18) 0.64512(13) 0.0261(4) Uani 1 1 d . . .
C2 C 0.6751(2) 0.51211(19) 0.63570(13) 0.0269(4) Uani 1 1 d . . .
H2 H 0.6438 0.5116 0.5837 0.032 Uiso 1 1 calc R . .
C3 C 0.6235(2) 0.58325(18) 0.68177(13) 0.0258(4) Uani 1 1 d . . .
H3 H 0.5681 0.6187 0.6526 0.031 Uiso 1 1 calc R . .
C4 C 0.6324(2) 0.61608(19) 0.76054(13) 0.0262(4) Uani 1 1 d . . .
C5 C 0.7016(2) 0.58369(19) 0.82356(13) 0.0274(5) Uani 1 1 d . . .
H5 H 0.6887 0.6201 0.8697 0.033 Uiso 1 1 calc R . .
C6 C 0.7842(2) 0.51207(19) 0.83569(14) 0.0292(5) Uani 1 1 d . . .
H6 H 0.8113 0.5103 0.8877 0.035 Uiso 1 1 calc R . .
C7 C 0.8369(2) 0.44189(19) 0.78935(14) 0.0304(5) Uani 1 1 d . . .
H7 H 0.8921 0.4053 0.8177 0.037 Uiso 1 1 calc R . .
C8 C 0.8274(2) 0.41307(18) 0.71122(14) 0.0281(5) Uani 1 1 d . . .
H8 H 0.8783 0.3621 0.6999 0.034 Uiso 1 1 calc R . .
C9 C 1.0362(2) 0.76114(18) 0.85654(13) 0.0274(5) Uani 1 1 d . . .
C10 C 0.9595(2) 0.83501(18) 0.83010(13) 0.0275(5) Uani 1 1 d . . .
H10 H 0.9397 0.8800 0.8708 0.033 Uiso 1 1 calc R . .
C11 C 0.9054(2) 0.85906(18) 0.76022(13) 0.0263(4) Uani 1 1 d . . .
H11 H 0.8599 0.9166 0.7667 0.032 Uiso 1 1 calc R . .
C12 C 0.9003(2) 0.82076(19) 0.68255(13) 0.0281(5) Uani 1 1 d . . .
C13 C 0.9584(2) 0.74085(19) 0.64696(14) 0.0292(5) Uani 1 1 d . . .
H13 H 0.9380 0.7325 0.5935 0.035 Uiso 1 1 calc R . .
C14 C 1.0384(2) 0.67140(19) 0.67128(14) 0.0303(5) Uani 1 1 d . . .
H14 H 1.0603 0.6292 0.6303 0.036 Uiso 1 1 calc R . .
C15 C 1.0940(2) 0.6487(2) 0.74097(15) 0.0322(5) Uani 1 1 d . . .
H15 H 1.1452 0.5958 0.7356 0.039 Uiso 1 1 calc R . .
C16 C 1.0925(2) 0.6848(2) 0.81661(14) 0.0308(5) Uani 1 1 d . . .
H16 H 1.1418 0.6490 0.8496 0.037 Uiso 1 1 calc R . .
C17 C 0.6659(3) 0.2355(2) 0.51524(18) 0.0490(7) Uani 1 1 d . . .
H17A H 0.6695 0.1866 0.5525 0.073 Uiso 1 1 calc R . .
H17B H 0.6810 0.1959 0.4688 0.073 Uiso 1 1 calc R . .
H17C H 0.5849 0.2542 0.5040 0.073 Uiso 1 1 calc R . .
C18 C 0.9374(3) 0.3290(3) 0.56591(19) 0.0480(7) Uani 1 1 d . . .
H18A H 1.0021 0.3974 0.5855 0.072 Uiso 1 1 calc R . .
H18B H 0.9456 0.2912 0.5169 0.072 Uiso 1 1 calc R . .
H18C H 0.9447 0.2775 0.6015 0.072 Uiso 1 1 calc R . .
C19 C 0.7755(3) 0.4616(2) 0.48289(16) 0.0442(6) Uani 1 1 d . . .
H19A H 0.8385 0.5312 0.5025 0.066 Uiso 1 1 calc R . .
H19B H 0.6946 0.4808 0.4729 0.066 Uiso 1 1 calc R . .
H19C H 0.7884 0.4214 0.4359 0.066 Uiso 1 1 calc R . .
C20 C 0.4224(3) 0.7309(4) 0.7015(2) 0.0678(11) Uani 1 1 d . . .
H20A H 0.3770 0.6559 0.6729 0.102 Uiso 1 1 calc R . .
H20B H 0.4668 0.7696 0.6697 0.102 Uiso 1 1 calc R . .
H20C H 0.3653 0.7757 0.7171 0.102 Uiso 1 1 calc R . .
C21 C 0.4390(3) 0.6559(3) 0.8486(2) 0.0512(8) Uani 1 1 d . . .
H21A H 0.4931 0.6459 0.8947 0.077 Uiso 1 1 calc R . .
H21B H 0.3873 0.5824 0.8214 0.077 Uiso 1 1 calc R . .
H21C H 0.3873 0.7083 0.8619 0.077 Uiso 1 1 calc R . .
C22 C 0.6228(3) 0.8553(2) 0.84336(17) 0.0444(7) Uani 1 1 d . . .
H22A H 0.6802 0.8442 0.8877 0.067 Uiso 1 1 calc R . .
H22B H 0.5670 0.9011 0.8598 0.067 Uiso 1 1 calc R . .
H22C H 0.6683 0.8945 0.8123 0.067 Uiso 1 1 calc R . .
C23 C 0.7095(4) 0.9715(4) 0.6571(2) 0.0736(12) Uani 1 1 d . . .
H23A H 0.6604 1.0027 0.6185 0.110 Uiso 1 1 calc R . .
H23B H 0.7633 1.0336 0.6963 0.110 Uiso 1 1 calc R . .
H23C H 0.6552 0.9244 0.6799 0.110 Uiso 1 1 calc R . .
C24 C 0.9015(3) 0.9787(3) 0.5692(2) 0.0598(9) Uani 1 1 d . . .
H24A H 0.8495 1.0109 0.5325 0.090 Uiso 1 1 calc R . .
H24B H 0.9504 0.9348 0.5435 0.090 Uiso 1 1 calc R . .
H24C H 0.9559 1.0400 0.6087 0.090 Uiso 1 1 calc R . .
C25 C 0.6988(3) 0.7734(3) 0.5339(2) 0.0611(9) Uani 1 1 d . . .
H25A H 0.6501 0.8099 0.4985 0.092 Uiso 1 1 calc R . .
H25B H 0.6442 0.7225 0.5543 0.092 Uiso 1 1 calc R . .
H25C H 0.7471 0.7297 0.5075 0.092 Uiso 1 1 calc R . .
C26 C 1.1851(4) 0.8943(3) 1.01300(19) 0.0774(13) Uani 1 1 d . . .
H26A H 1.2604 0.8922 0.9961 0.116 Uiso 1 1 calc R . .
H26B H 1.2011 0.8946 1.0673 0.116 Uiso 1 1 calc R . .
H26C H 1.1564 0.9631 1.0033 0.116 Uiso 1 1 calc R . .
C27 C 1.1197(4) 0.6407(3) 0.9876(2) 0.0666(10) Uani 1 1 d . . .
H27A H 1.1931 0.6327 0.9696 0.100 Uiso 1 1 calc R . .
H27B H 1.0553 0.5729 0.9648 0.100 Uiso 1 1 calc R . .
H27C H 1.1390 0.6497 1.0428 0.100 Uiso 1 1 calc R . .
C28 C 0.9270(3) 0.7789(4) 0.99640(18) 0.0639(10) Uani 1 1 d . . .
H28A H 0.9465 0.7824 1.0511 0.096 Uiso 1 1 calc R . .
H28B H 0.8620 0.7124 0.9713 0.096 Uiso 1 1 calc R . .
H28C H 0.8996 0.8477 0.9857 0.096 Uiso 1 1 calc R . .
C29 C 1.5944(4) 1.1428(4) 0.8019(3) 0.0831(13) Uani 1 1 d . . .
H29A H 1.5776 1.1213 0.8482 0.125 Uiso 1 1 calc R . .
H29B H 1.6781 1.1873 0.8131 0.125 Uiso 1 1 calc R . .
H29C H 1.5854 1.0743 0.7638 0.125 Uiso 1 1 calc R . .
C30 C 1.5303(3) 1.2423(3) 0.70673(19) 0.0526(8) Uani 1 1 d . . .
H30A H 1.5046 1.1765 0.6639 0.063 Uiso 1 1 calc R . .
H30B H 1.6178 1.2752 0.7126 0.063 Uiso 1 1 calc R . .
C31 C 1.4556(3) 1.3284(3) 0.69217(18) 0.0544(8) Uani 1 1 d . . .
H31A H 1.4880 1.3980 0.7319 0.065 Uiso 1 1 calc R . .
H31B H 1.4584 1.3484 0.6426 0.065 Uiso 1 1 calc R . .
C32 C 1.2540(4) 1.3546(3) 0.6722(2) 0.0710(11) Uani 1 1 d . . .
H32A H 1.1708 1.3199 0.6733 0.106 Uiso 1 1 calc R . .
H32B H 1.2548 1.3671 0.6212 0.106 Uiso 1 1 calc R . .
H32C H 1.2810 1.4274 0.7082 0.106 Uiso 1 1 calc R . .
C33 C 1.2363(4) 1.0139(3) 0.6425(2) 0.0682(11) Uani 1 1 d . . .
H33A H 1.2303 1.0785 0.6175 0.102 Uiso 1 1 calc R . .
H33B H 1.1652 0.9523 0.6185 0.102 Uiso 1 1 calc R . .
H33C H 1.3112 0.9876 0.6378 0.102 Uiso 1 1 calc R . .
C34 C 1.2458(4) 0.9579(2) 0.7588(2) 0.0684(11) Uani 1 1 d . . .
H34A H 1.3183 0.9263 0.7531 0.082 Uiso 1 1 calc R . .
H34B H 1.1721 0.8969 0.7368 0.082 Uiso 1 1 calc R . .
C35 C 1.2542(3) 0.9978(3) 0.8390(2) 0.0590(9) Uani 1 1 d . . .
H35A H 1.1783 1.0223 0.8456 0.071 Uiso 1 1 calc R . .
H35B H 1.2655 0.9361 0.8670 0.071 Uiso 1 1 calc R . .
C36 C 1.3853(4) 1.1212(3) 0.9468(2) 0.0661(10) Uani 1 1 d . . .
H36A H 1.4566 1.1841 0.9641 0.099 Uiso 1 1 calc R . .
H36B H 1.4038 1.0561 0.9684 0.099 Uiso 1 1 calc R . .
H36C H 1.3156 1.1447 0.9630 0.099 Uiso 1 1 calc R . .
C37 C 1.0444(3) 1.1904(3) 0.77615(19) 0.0527(8) Uani 1 1 d . . .
H37A H 1.0381 1.1106 0.7540 0.079 Uiso 1 1 calc R . .
H37B H 1.0227 1.2318 0.7357 0.079 Uiso 1 1 calc R . .
H37C H 0.9884 1.1957 0.8094 0.079 Uiso 1 1 calc R . .
C38 C 1.1825(3) 1.3535(2) 0.85291(18) 0.0436(6) Uani 1 1 d . . .
H38A H 1.1181 1.3636 0.8802 0.052 Uiso 1 1 calc R . .
H38B H 1.1770 1.4006 0.8139 0.052 Uiso 1 1 calc R . .
C39 C 1.3062(3) 1.3883(2) 0.90708(17) 0.0434(6) Uani 1 1 d . . .
H39A H 1.3251 1.4710 0.9273 0.052 Uiso 1 1 calc R . .
H39B H 1.3078 1.3488 0.9500 0.052 Uiso 1 1 calc R . .
C40 C 1.5162(3) 1.3996(3) 0.91198(18) 0.0475(7) Uani 1 1 d . . .
H40A H 1.5733 1.3776 0.8824 0.071 Uiso 1 1 calc R . .
H40B H 1.5271 1.3667 0.9574 0.071 Uiso 1 1 calc R . .
H40C H 1.5323 1.4824 0.9267 0.071 Uiso 1 1 calc R . .
O1 O 1.51234(17) 1.20754(16) 0.77447(12) 0.0424(4) Uani 1 1 d . . .
O2 O 1.33380(19) 1.28178(17) 0.69245(11) 0.0459(5) Uani 1 1 d . . .
O3 O 1.23941(19) 1.04759(16) 0.71987(12) 0.0461(5) Uani 1 1 d . . .
O4 O 1.35622(19) 1.09056(17) 0.86690(12) 0.0481(5) Uani 1 1 d . . .
O5 O 1.16664(17) 1.23830(16) 0.81882(12) 0.0422(4) Uani 1 1 d . . .
O6 O 1.39405(17) 1.35890(16) 0.86745(11) 0.0409(4) Uani 1 1 d . . .
Li Li 1.3361(4) 1.2024(4) 0.7868(3) 0.0363(9) Uani 1 1 d . . .


_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
Y C2 2.620(3) . ?
Y C10 2.625(2) . ?
Y C3 2.632(2) . ?
Y C8 2.637(2) . ?
Y C16 2.639(3) . ?
Y C11 2.641(2) . ?
Y C9 2.647(3) . ?
Y C7 2.648(2) . ?
Y C14 2.651(2) . ?
Y C13 2.651(2) . ?
Y C15 2.652(2) . ?
Y C1 2.655(2) . ?
Si1 C1 1.866(2) . ?
Si1 C18 1.867(3) . ?
Si1 C19 1.868(3) . ?
Si1 C17 1.869(3) . ?
Si2 C20 1.860(4) . ?
Si2 C22 1.864(3) . ?
Si2 C4 1.870(2) . ?
Si2 C21 1.872(3) . ?
Si3 C23 1.856(3) . ?
Si3 C12 1.865(3) . ?
Si3 C25 1.865(3) . ?
Si3 C24 1.871(3) . ?
Si4 C26 1.857(3) . ?
Si4 C27 1.863(3) . ?
Si4 C9 1.865(2) . ?
Si4 C28 1.866(4) . ?
C1 C8 1.418(3) . ?
C1 C2 1.420(3) . ?
C2 C3 1.407(3) . ?
C3 C4 1.424(3) . ?
C4 C5 1.415(3) . ?
C5 C6 1.400(3) . ?
C6 C7 1.411(3) . ?
C7 C8 1.407(3) . ?
C9 C16 1.420(3) . ?
C9 C10 1.432(3) . ?
C10 C11 1.407(3) . ?
C11 C12 1.423(3) . ?
C12 C13 1.424(3) . ?
C13 C14 1.403(3) . ?
C14 C15 1.402(4) . ?
C15 C16 1.402(4) . ?
C29 O1 1.393(4) . ?
C30 O1 1.428(4) . ?
C30 C31 1.485(5) . ?
C31 O2 1.416(4) . ?
C32 O2 1.415(4) . ?
C33 O3 1.415(4) . ?
C34 O3 1.406(4) . ?
C34 C35 1.463(5) . ?
C35 O4 1.425(4) . ?
C36 O4 1.416(4) . ?
C37 O5 1.426(4) . ?
C38 O5 1.412(3) . ?
C38 C39 1.501(4) . ?
C39 O6 1.423(3) . ?
C40 O6 1.425(4) . ?
O1 Li 2.068(5) . ?
O2 Li 2.122(5) . ?
O3 Li 2.076(5) . ?
O4 Li 2.172(5) . ?
O5 Li 2.235(5) . ?
O6 Li 2.138(5) . ?

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
C2 Y C10 147.12(8) . . ?
C2 Y C3 31.08(7) . . ?
C10 Y C3 119.66(8) . . ?
C2 Y C8 58.83(8) . . ?
C10 Y C8 152.05(8) . . ?
C3 Y C8 80.21(8) . . ?
C2 Y C16 152.31(8) . . ?
C10 Y C16 58.94(8) . . ?
C3 Y C16 173.50(7) . . ?
C8 Y C16 98.97(8) . . ?
C2 Y C11 120.21(8) . . ?
C10 Y C11 31.00(7) . . ?
C3 Y C11 101.57(8) . . ?
C8 Y C11 173.80(7) . . ?
C16 Y C11 79.93(8) . . ?
C2 Y C9 175.40(7) . . ?
C10 Y C9 31.52(7) . . ?
C3 Y C9 144.96(7) . . ?
C8 Y C9 121.52(8) . . ?
C16 Y C9 31.15(8) . . ?
C11 Y C9 60.01(8) . . ?
C2 Y C7 79.35(8) . . ?
C10 Y C7 124.37(8) . . ?
C3 Y C7 87.61(8) . . ?
C8 Y C7 30.88(7) . . ?
C16 Y C7 88.48(8) . . ?
C11 Y C7 154.38(8) . . ?
C9 Y C7 99.11(8) . . ?
C2 Y C14 103.86(8) . . ?
C10 Y C14 87.40(8) . . ?
C3 Y C14 127.64(8) . . ?
C8 Y C14 95.27(8) . . ?
C16 Y C14 58.80(8) . . ?
C11 Y C14 78.91(8) . . ?
C9 Y C14 80.72(8) . . ?
C7 Y C14 114.36(8) . . ?
C2 Y C13 93.96(8) . . ?
C10 Y C13 80.05(7) . . ?
C3 Y C13 105.86(8) . . ?
C8 Y C13 115.22(7) . . ?
C16 Y C13 80.37(8) . . ?
C11 Y C13 58.59(7) . . ?
C9 Y C13 89.91(8) . . ?
C7 Y C13 141.89(8) . . ?
C14 Y C13 30.68(8) . . ?
C2 Y C15 125.09(8) . . ?
C10 Y C15 79.23(8) . . ?
C3 Y C15 155.01(8) . . ?
C8 Y C15 88.96(8) . . ?
C16 Y C15 30.72(8) . . ?
C11 Y C15 87.06(8) . . ?
C9 Y C15 59.21(8) . . ?
C7 Y C15 94.58(8) . . ?
C14 Y C15 30.67(8) . . ?
C13 Y C15 58.72(8) . . ?
C2 Y C1 31.22(7) . . ?
C10 Y C1 176.35(7) . . ?
C3 Y C1 59.85(8) . . ?
C8 Y C1 31.09(7) . . ?
C16 Y C1 122.01(8) . . ?
C11 Y C1 145.58(7) . . ?
C9 Y C1 150.59(8) . . ?
C7 Y C1 59.22(8) . . ?
C14 Y C1 90.32(7) . . ?
C13 Y C1 96.55(7) . . ?
C15 Y C1 100.19(8) . . ?
C1 Si1 C18 112.48(13) . . ?
C1 Si1 C19 111.38(12) . . ?
C18 Si1 C19 106.92(15) . . ?
C1 Si1 C17 109.59(13) . . ?
C18 Si1 C17 107.47(15) . . ?
C19 Si1 C17 108.84(15) . . ?
C20 Si2 C22 111.36(18) . . ?
C20 Si2 C4 110.97(13) . . ?
C22 Si2 C4 112.70(12) . . ?
C20 Si2 C21 106.06(18) . . ?
C22 Si2 C21 105.22(14) . . ?
C4 Si2 C21 110.17(13) . . ?
C23 Si3 C12 112.51(13) . . ?
C23 Si3 C25 108.2(2) . . ?
C12 Si3 C25 112.04(14) . . ?
C23 Si3 C24 106.84(19) . . ?
C12 Si3 C24 110.25(14) . . ?
C25 Si3 C24 106.68(17) . . ?
C26 Si4 C27 107.5(2) . . ?
C26 Si4 C9 110.97(13) . . ?
C27 Si4 C9 112.19(15) . . ?
C26 Si4 C28 106.4(2) . . ?
C27 Si4 C28 107.57(19) . . ?
C9 Si4 C28 111.98(14) . . ?
C8 C1 C2 130.9(2) . . ?
C8 C1 Si1 115.41(17) . . ?
C2 C1 Si1 113.61(17) . . ?
C8 C1 Y 73.76(13) . . ?
C2 C1 Y 73.03(12) . . ?
Si1 C1 Y 135.73(11) . . ?
C3 C2 C1 137.8(2) . . ?
C3 C2 Y 74.93(13) . . ?
C1 C2 Y 75.75(13) . . ?
C2 C3 C4 136.8(2) . . ?
C2 C3 Y 73.99(13) . . ?
C4 C3 Y 76.43(13) . . ?
C5 C4 C3 130.9(2) . . ?
C5 C4 Si2 113.27(16) . . ?
C3 C4 Si2 115.81(18) . . ?
C5 C4 Y 73.76(13) . . ?
C3 C4 Y 72.50(13) . . ?
Si2 C4 Y 136.37(11) . . ?
C6 C5 C4 136.7(2) . . ?
C6 C5 Y 74.88(13) . . ?
C4 C5 Y 75.53(13) . . ?
C5 C6 C7 135.4(2) . . ?
C5 C6 Y 74.63(13) . . ?
C7 C6 Y 74.00(13) . . ?
C8 C7 C6 135.3(2) . . ?
C8 C7 Y 74.13(13) . . ?
C6 C7 Y 75.18(13) . . ?
C7 C8 C1 136.1(2) . . ?
C7 C8 Y 74.99(13) . . ?
C1 C8 Y 75.15(13) . . ?
C16 C9 C10 130.5(2) . . ?
C16 C9 Si4 115.53(18) . . ?
C10 C9 Si4 113.95(17) . . ?
C16 C9 Y 74.11(13) . . ?
C10 C9 Y 73.40(13) . . ?
Si4 C9 Y 132.00(11) . . ?
C11 C10 C9 137.3(2) . . ?
C11 C10 Y 75.11(13) . . ?
C9 C10 Y 75.09(13) . . ?
C10 C11 C12 137.4(2) . . ?
C10 C11 Y 73.90(13) . . ?
C12 C11 Y 75.82(13) . . ?
C11 C12 C13 130.9(2) . . ?
C11 C12 Si3 116.85(17) . . ?
C13 C12 Si3 112.25(17) . . ?
C11 C12 Y 73.14(13) . . ?
C13 C12 Y 73.57(13) . . ?
Si3 C12 Y 134.05(11) . . ?
C14 C13 C12 135.8(2) . . ?
C14 C13 Y 74.65(13) . . ?
C12 C13 Y 75.42(13) . . ?
C15 C14 C13 135.9(2) . . ?
C15 C14 Y 74.71(13) . . ?
C13 C14 Y 74.67(13) . . ?
C16 C15 C14 135.7(2) . . ?
C16 C15 Y 74.12(14) . . ?
C14 C15 Y 74.62(13) . . ?
C15 C16 C9 136.3(2) . . ?
C15 C16 Y 75.16(14) . . ?
C9 C16 Y 74.74(14) . . ?
O1 C30 C31 107.7(2) . . ?
O2 C31 C30 108.1(2) . . ?
O3 C34 C35 110.4(3) . . ?
O4 C35 C34 107.6(3) . . ?
O5 C38 C39 107.7(2) . . ?
O6 C39 C38 108.1(2) . . ?
C29 O1 C30 113.2(3) . . ?
C29 O1 Li 128.2(3) . . ?
C30 O1 Li 112.9(2) . . ?
C32 O2 C31 111.7(3) . . ?
C32 O2 Li 123.5(2) . . ?
C31 O2 Li 108.9(2) . . ?
C34 O3 C33 112.3(3) . . ?
C34 O3 Li 112.4(2) . . ?
C33 O3 Li 124.0(2) . . ?
C36 O4 C35 111.5(3) . . ?
C36 O4 Li 127.4(2) . . ?
C35 O4 Li 105.7(2) . . ?
C38 O5 C37 112.6(2) . . ?
C38 O5 Li 111.24(19) . . ?
C37 O5 Li 125.8(2) . . ?
C39 O6 C40 112.4(2) . . ?
C39 O6 Li 115.3(2) . . ?
C40 O6 Li 123.4(2) . . ?
O1 Li O3 103.5(2) . . ?
O1 Li O2 78.60(17) . . ?
O3 Li O2 93.0(2) . . ?
O1 Li O6 91.12(18) . . ?
O3 Li O6 164.9(2) . . ?
O2 Li O6 93.91(18) . . ?
O1 Li O4 92.3(2) . . ?
O3 Li O4 78.44(17) . . ?
O2 Li O4 165.8(3) . . ?
O6 Li O4 97.2(2) . . ?
O1 Li O5 165.9(2) . . ?
O3 Li O5 90.66(18) . . ?
O2 Li O5 101.2(2) . . ?
O6 Li O5 74.77(16) . . ?
O4 Li O5 90.32(18) . . ?

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
C18 Si1 C1 C8 -26.8(2) . . . . ?
C19 Si1 C1 C8 -146.83(18) . . . . ?
C17 Si1 C1 C8 92.7(2) . . . . ?
C18 Si1 C1 C2 155.25(18) . . . . ?
C19 Si1 C1 C2 35.2(2) . . . . ?
C17 Si1 C1 C2 -85.3(2) . . . . ?
C18 Si1 C1 Y 65.7(2) . . . . ?
C19 Si1 C1 Y -54.3(2) . . . . ?
C17 Si1 C1 Y -174.81(17) . . . . ?
C2 Y C1 C8 -143.4(2) . . . . ?
C10 Y C1 C8 151.0(11) . . . . ?
C3 Y C1 C8 -125.62(15) . . . . ?
C16 Y C1 C8 47.11(15) . . . . ?
C11 Y C1 C8 170.31(13) . . . . ?
C9 Y C1 C8 28.3(2) . . . . ?
C7 Y C1 C8 -18.77(13) . . . . ?
C14 Y C1 C8 99.71(14) . . . . ?
C13 Y C1 C8 129.82(13) . . . . ?
C15 Y C1 C8 70.51(14) . . . . ?
C10 Y C1 C2 -65.7(12) . . . . ?
C3 Y C1 C2 17.74(12) . . . . ?
C8 Y C1 C2 143.4(2) . . . . ?
C16 Y C1 C2 -169.54(12) . . . . ?
C11 Y C1 C2 -46.34(19) . . . . ?
C9 Y C1 C2 171.63(14) . . . . ?
C7 Y C1 C2 124.58(15) . . . . ?
C14 Y C1 C2 -116.94(14) . . . . ?
C13 Y C1 C2 -86.83(14) . . . . ?
C15 Y C1 C2 -146.14(13) . . . . ?
C2 Y C1 Si1 106.7(2) . . . . ?
C10 Y C1 Si1 41.0(13) . . . . ?
C3 Y C1 Si1 124.41(19) . . . . ?
C8 Y C1 Si1 -110.0(2) . . . . ?
C16 Y C1 Si1 -62.86(19) . . . . ?
C11 Y C1 Si1 60.3(2) . . . . ?
C9 Y C1 Si1 -81.7(2) . . . . ?
C7 Y C1 Si1 -128.74(19) . . . . ?
C14 Y C1 Si1 -10.26(17) . . . . ?
C13 Y C1 Si1 19.85(18) . . . . ?
C15 Y C1 Si1 -39.46(18) . . . . ?
C8 C1 C2 C3 2.2(4) . . . . ?
Si1 C1 C2 C3 179.7(2) . . . . ?
Y C1 C2 C3 -47.2(3) . . . . ?
C8 C1 C2 Y 49.3(2) . . . . ?
Si1 C1 C2 Y -133.13(13) . . . . ?
C10 Y C2 C3 -36.8(2) . . . . ?
C8 Y C2 C3 128.21(15) . . . . ?
C16 Y C2 C3 168.68(15) . . . . ?
C11 Y C2 C3 -58.92(15) . . . . ?
C9 Y C2 C3 32.5(10) . . . . ?
C7 Y C2 C3 103.29(14) . . . . ?
C14 Y C2 C3 -144.01(13) . . . . ?
C13 Y C2 C3 -114.57(13) . . . . ?
C15 Y C2 C3 -168.59(13) . . . . ?
C1 Y C2 C3 149.3(2) . . . . ?
C10 Y C2 C1 173.87(13) . . . . ?
C3 Y C2 C1 -149.3(2) . . . . ?
C8 Y C2 C1 -21.11(12) . . . . ?
C16 Y C2 C1 19.4(2) . . . . ?
C11 Y C2 C1 151.76(12) . . . . ?
C9 Y C2 C1 -116.8(9) . . . . ?
C7 Y C2 C1 -46.03(13) . . . . ?
C14 Y C2 C1 66.67(14) . . . . ?
C13 Y C2 C1 96.11(13) . . . . ?
C15 Y C2 C1 42.09(16) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
Y C2 C3 C4 -48.5(3) . . . . ?
C1 C2 C3 Y 47.4(3) . . . . ?
C10 Y C3 C2 158.02(13) . . . . ?
C8 Y C3 C2 -43.02(13) . . . . ?
C16 Y C3 C2 -126.3(6) . . . . ?
C11 Y C3 C2 130.93(13) . . . . ?
C9 Y C3 C2 -175.70(13) . . . . ?
C7 Y C3 C2 -73.19(14) . . . . ?
C14 Y C3 C2 46.10(16) . . . . ?
C13 Y C3 C2 70.59(14) . . . . ?
C15 Y C3 C2 22.5(2) . . . . ?
C1 Y C3 C2 -17.81(12) . . . . ?
C2 Y C3 C4 148.2(2) . . . . ?
C10 Y C3 C4 -53.83(15) . . . . ?
C8 Y C3 C4 105.13(14) . . . . ?
C16 Y C3 C4 21.9(7) . . . . ?
C11 Y C3 C4 -80.91(14) . . . . ?
C9 Y C3 C4 -27.5(2) . . . . ?
C7 Y C3 C4 74.96(14) . . . . ?
C14 Y C3 C4 -165.74(12) . . . . ?
C13 Y C3 C4 -141.26(13) . . . . ?
C15 Y C3 C4 170.69(16) . . . . ?
C1 Y C3 C4 130.34(15) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
Y C3 C4 C5 -48.6(2) . . . . ?
C2 C3 C4 Si2 -178.5(2) . . . . ?
Y C3 C4 Si2 133.67(14) . . . . ?
C2 C3 C4 Y 47.8(3) . . . . ?
C20 Si2 C4 C5 -168.5(2) . . . . ?
C22 Si2 C4 C5 65.8(2) . . . . ?
C21 Si2 C4 C5 -51.3(2) . . . . ?
C20 Si2 C4 C3 9.6(2) . . . . ?
C22 Si2 C4 C3 -116.07(19) . . . . ?
C21 Si2 C4 C3 126.75(19) . . . . ?
C20 Si2 C4 Y 100.9(2) . . . . ?
C22 Si2 C4 Y -24.7(2) . . . . ?
C21 Si2 C4 Y -141.92(17) . . . . ?
C2 Y C4 C5 125.34(15) . . . . ?
C10 Y C4 C5 -81.51(14) . . . . ?
C3 Y C4 C5 143.8(2) . . . . ?
C8 Y C4 C5 71.71(14) . . . . ?
C16 Y C4 C5 -32.23(19) . . . . ?
C11 Y C4 C5 -112.52(14) . . . . ?
C9 Y C4 C5 -53.42(15) . . . . ?
C7 Y C4 C5 42.02(13) . . . . ?
C14 Y C4 C5 173.44(17) . . . . ?
C13 Y C4 C5 -166.04(12) . . . . ?
C15 Y C4 C5 -4.5(6) . . . . ?
C1 Y C4 C5 102.02(14) . . . . ?
C2 Y C4 C3 -18.43(12) . . . . ?
C10 Y C4 C3 134.72(13) . . . . ?
C8 Y C4 C3 -72.05(14) . . . . ?
C16 Y C4 C3 -176.00(13) . . . . ?
C11 Y C4 C3 103.71(14) . . . . ?
C9 Y C4 C3 162.82(13) . . . . ?
C7 Y C4 C3 -101.74(14) . . . . ?
C14 Y C4 C3 29.7(2) . . . . ?
C13 Y C4 C3 50.20(16) . . . . ?
C15 Y C4 C3 -148.3(5) . . . . ?
C1 Y C4 C3 -41.74(13) . . . . ?
C2 Y C4 Si2 -127.75(19) . . . . ?
C10 Y C4 Si2 25.40(18) . . . . ?
C3 Y C4 Si2 -109.3(2) . . . . ?
C8 Y C4 Si2 178.62(17) . . . . ?
C16 Y C4 Si2 74.7(2) . . . . ?
C11 Y C4 Si2 -5.61(17) . . . . ?
C9 Y C4 Si2 53.49(19) . . . . ?
C7 Y C4 Si2 148.93(18) . . . . ?
C14 Y C4 Si2 -79.6(2) . . . . ?
C13 Y C4 Si2 -59.13(19) . . . . ?
C15 Y C4 Si2 102.4(6) . . . . ?
C1 Y C4 Si2 -151.06(18) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
Si2 C4 C5 C6 177.7(2) . . . . ?
Y C4 C5 C6 -48.2(3) . . . . ?
C3 C4 C5 Y 48.2(2) . . . . ?
Si2 C4 C5 Y -134.06(13) . . . . ?
C2 Y C5 C6 102.38(14) . . . . ?
C10 Y C5 C6 -110.04(14) . . . . ?
C3 Y C5 C6 127.03(16) . . . . ?
C8 Y C5 C6 42.52(14) . . . . ?
C16 Y C5 C6 -52.83(15) . . . . ?
C11 Y C5 C6 -138.97(14) . . . . ?
C9 Y C5 C6 -78.50(14) . . . . ?
C7 Y C5 C6 18.56(13) . . . . ?
C14 Y C5 C6 -13.3(6) . . . . ?
C13 Y C5 C6 177.33(17) . . . . ?
C15 Y C5 C6 -32.95(19) . . . . ?
C1 Y C5 C6 72.46(14) . . . . ?
C2 Y C5 C4 -45.64(13) . . . . ?
C10 Y C5 C4 101.95(14) . . . . ?
C3 Y C5 C4 -20.98(12) . . . . ?
C8 Y C5 C4 -105.49(14) . . . . ?
C16 Y C5 C4 159.16(13) . . . . ?
C11 Y C5 C4 73.02(14) . . . . ?
C9 Y C5 C4 133.49(13) . . . . ?
C7 Y C5 C4 -129.45(15) . . . . ?
C14 Y C5 C4 -161.3(5) . . . . ?
C13 Y C5 C4 29.3(3) . . . . ?
C15 Y C5 C4 179.04(13) . . . . ?
C1 Y C5 C4 -75.55(14) . . . . ?
C4 C5 C6 C7 1.8(5) . . . . ?
Y C5 C6 C7 -46.6(3) . . . . ?
C4 C5 C6 Y 48.4(3) . . . . ?
C2 Y C6 C5 -74.09(14) . . . . ?
C10 Y C6 C5 74.33(15) . . . . ?
C3 Y C6 C5 -43.85(14) . . . . ?
C8 Y C6 C5 -128.98(16) . . . . ?
C16 Y C6 C5 133.58(14) . . . . ?
C11 Y C6 C5 52.40(17) . . . . ?
C9 Y C6 C5 102.91(14) . . . . ?
C7 Y C6 C5 -147.9(2) . . . . ?
C14 Y C6 C5 177.02(13) . . . . ?
C13 Y C6 C5 -172.5(5) . . . . ?
C15 Y C6 C5 158.33(13) . . . . ?
C1 Y C6 C5 -104.78(14) . . . . ?
C2 Y C6 C7 73.85(15) . . . . ?
C10 Y C6 C7 -137.73(14) . . . . ?
C3 Y C6 C7 104.09(15) . . . . ?
C8 Y C6 C7 18.96(13) . . . . ?
C16 Y C6 C7 -78.48(15) . . . . ?
C11 Y C6 C7 -159.66(13) . . . . ?
C9 Y C6 C7 -109.14(15) . . . . ?
C14 Y C6 C7 -35.0(2) . . . . ?
C13 Y C6 C7 -24.5(6) . . . . ?
C15 Y C6 C7 -53.73(16) . . . . ?
C1 Y C6 C7 43.17(14) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
Y C6 C7 C8 -47.9(3) . . . . ?
C5 C6 C7 Y 46.8(3) . . . . ?
C2 Y C7 C8 44.63(14) . . . . ?
C10 Y C7 C8 -160.32(13) . . . . ?
C3 Y C7 C8 74.82(15) . . . . ?
C16 Y C7 C8 -110.38(15) . . . . ?
C11 Y C7 C8 -173.01(16) . . . . ?
C9 Y C7 C8 -139.77(14) . . . . ?
C14 Y C7 C8 -55.89(16) . . . . ?
C13 Y C7 C8 -38.1(2) . . . . ?
C15 Y C7 C8 -80.25(15) . . . . ?
C1 Y C7 C8 18.89(13) . . . . ?
C2 Y C7 C6 -102.53(15) . . . . ?
C10 Y C7 C6 52.52(16) . . . . ?
C3 Y C7 C6 -72.34(14) . . . . ?
C8 Y C7 C6 -147.2(2) . . . . ?
C16 Y C7 C6 102.47(15) . . . . ?
C11 Y C7 C6 39.8(2) . . . . ?
C9 Y C7 C6 73.08(15) . . . . ?
C14 Y C7 C6 156.96(14) . . . . ?
C13 Y C7 C6 174.71(14) . . . . ?
C15 Y C7 C6 132.60(15) . . . . ?
C1 Y C7 C6 -128.27(16) . . . . ?
C6 C7 C8 C1 -0.4(5) . . . . ?
Y C7 C8 C1 -48.6(3) . . . . ?
C6 C7 C8 Y 48.2(3) . . . . ?
C2 C1 C8 C7 -0.5(4) . . . . ?
Si1 C1 C8 C7 -178.0(2) . . . . ?
Y C1 C8 C7 48.6(3) . . . . ?
C2 C1 C8 Y -49.1(2) . . . . ?
Si1 C1 C8 Y 133.42(13) . . . . ?
C2 Y C8 C7 -126.21(16) . . . . ?
C10 Y C8 C7 36.4(2) . . . . ?
C3 Y C8 C7 -101.90(15) . . . . ?
C16 Y C8 C7 71.57(15) . . . . ?
C11 Y C8 C7 150.9(7) . . . . ?
C9 Y C8 C7 48.42(16) . . . . ?
C14 Y C8 C7 130.76(15) . . . . ?
C13 Y C8 C7 155.08(14) . . . . ?
C15 Y C8 C7 100.72(15) . . . . ?
C1 Y C8 C7 -147.4(2) . . . . ?
C2 Y C8 C1 21.20(12) . . . . ?
C10 Y C8 C1 -176.22(15) . . . . ?
C3 Y C8 C1 45.51(13) . . . . ?
C16 Y C8 C1 -141.03(13) . . . . ?
C11 Y C8 C1 -61.7(7) . . . . ?
C9 Y C8 C1 -164.17(12) . . . . ?
C7 Y C8 C1 147.4(2) . . . . ?
C14 Y C8 C1 -81.83(14) . . . . ?
C13 Y C8 C1 -57.51(15) . . . . ?
C15 Y C8 C1 -111.87(14) . . . . ?
C26 Si4 C9 C16 101.1(2) . . . . ?
C27 Si4 C9 C16 -19.2(2) . . . . ?
C28 Si4 C9 C16 -140.2(2) . . . . ?
C26 Si4 C9 C10 -78.9(2) . . . . ?
C27 Si4 C9 C10 160.9(2) . . . . ?
C28 Si4 C9 C10 39.8(2) . . . . ?
C26 Si4 C9 Y -167.7(2) . . . . ?
C27 Si4 C9 Y 72.1(2) . . . . ?
C28 Si4 C9 Y -49.0(2) . . . . ?
C2 Y C9 C16 141.5(9) . . . . ?
C10 Y C9 C16 -142.2(2) . . . . ?
C3 Y C9 C16 170.44(14) . . . . ?
C8 Y C9 C16 48.63(16) . . . . ?
C11 Y C9 C16 -124.37(15) . . . . ?
C7 Y C9 C16 71.51(14) . . . . ?
C14 Y C9 C16 -41.89(14) . . . . ?
C13 Y C9 C16 -71.29(14) . . . . ?
C15 Y C9 C16 -18.41(13) . . . . ?
C1 Y C9 C16 32.0(2) . . . . ?
C2 Y C9 C10 -76.3(10) . . . . ?
C3 Y C9 C10 -47.40(19) . . . . ?
C8 Y C9 C10 -169.21(12) . . . . ?
C16 Y C9 C10 142.2(2) . . . . ?
C11 Y C9 C10 17.79(12) . . . . ?
C7 Y C9 C10 -146.33(13) . . . . ?
C14 Y C9 C10 100.27(14) . . . . ?
C13 Y C9 C10 70.87(13) . . . . ?
C15 Y C9 C10 123.75(15) . . . . ?
C1 Y C9 C10 174.12(14) . . . . ?
C2 Y C9 Si4 31.2(10) . . . . ?
C10 Y C9 Si4 107.6(2) . . . . ?
C3 Y C9 Si4 60.2(2) . . . . ?
C8 Y C9 Si4 -61.65(18) . . . . ?
C16 Y C9 Si4 -110.3(2) . . . . ?
C11 Y C9 Si4 125.34(18) . . . . ?
C7 Y C9 Si4 -38.77(17) . . . . ?
C14 Y C9 Si4 -152.17(17) . . . . ?
C13 Y C9 Si4 178.42(16) . . . . ?
C15 Y C9 Si4 -128.70(18) . . . . ?
C1 Y C9 Si4 -78.3(2) . . . . ?
C16 C9 C10 C11 3.8(4) . . . . ?
Si4 C9 C10 C11 -176.3(2) . . . . ?
Y C9 C10 C11 -47.1(3) . . . . ?
C16 C9 C10 Y 50.9(2) . . . . ?
Si4 C9 C10 Y -129.17(13) . . . . ?
C2 Y C10 C11 -39.2(2) . . . . ?
C3 Y C10 C11 -60.02(15) . . . . ?
C8 Y C10 C11 168.99(15) . . . . ?
C16 Y C10 C11 127.33(15) . . . . ?
C9 Y C10 C11 149.1(2) . . . . ?
C7 Y C10 C11 -169.38(12) . . . . ?
C14 Y C10 C11 72.64(14) . . . . ?
C13 Y C10 C11 42.65(13) . . . . ?
C15 Y C10 C11 102.43(14) . . . . ?
C1 Y C10 C11 21.3(12) . . . . ?
C2 Y C10 C9 171.76(13) . . . . ?
C3 Y C10 C9 150.90(13) . . . . ?
C8 Y C10 C9 19.9(2) . . . . ?
C16 Y C10 C9 -21.74(13) . . . . ?
C11 Y C10 C9 -149.1(2) . . . . ?
C7 Y C10 C9 41.55(16) . . . . ?
C14 Y C10 C9 -76.43(14) . . . . ?
C13 Y C10 C9 -106.42(14) . . . . ?
C15 Y C10 C9 -46.64(13) . . . . ?
C1 Y C10 C9 -127.8(12) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
Y C10 C11 C12 -46.3(3) . . . . ?
C9 C10 C11 Y 47.1(3) . . . . ?
C2 Y C11 C10 156.63(13) . . . . ?
C3 Y C11 C10 129.80(14) . . . . ?
C8 Y C11 C10 -124.1(7) . . . . ?
C16 Y C11 C10 -43.77(14) . . . . ?
C9 Y C11 C10 -18.07(13) . . . . ?
C7 Y C11 C10 20.6(2) . . . . ?
C14 Y C11 C10 -103.68(14) . . . . ?
C13 Y C11 C10 -128.56(16) . . . . ?
C15 Y C11 C10 -73.86(14) . . . . ?
C1 Y C11 C10 -177.66(14) . . . . ?
C2 Y C11 C12 -53.71(16) . . . . ?
C10 Y C11 C12 149.7(2) . . . . ?
C3 Y C11 C12 -80.54(15) . . . . ?
C8 Y C11 C12 25.6(8) . . . . ?
C16 Y C11 C12 105.90(15) . . . . ?
C9 Y C11 C12 131.60(16) . . . . ?
C7 Y C11 C12 170.28(16) . . . . ?
C14 Y C11 C12 45.99(14) . . . . ?
C13 Y C11 C12 21.10(13) . . . . ?
C15 Y C11 C12 75.80(15) . . . . ?
C1 Y C11 C12 -28.0(2) . . . . ?
C10 C11 C12 C13 -3.4(5) . . . . ?
Y C11 C12 C13 -49.2(2) . . . . ?
C10 C11 C12 Si3 177.2(2) . . . . ?
Y C11 C12 Si3 131.37(15) . . . . ?
C10 C11 C12 Y 45.8(3) . . . . ?
C23 Si3 C12 C11 -8.9(3) . . . . ?
C25 Si3 C12 C11 -131.1(2) . . . . ?
C24 Si3 C12 C11 110.2(2) . . . . ?
C23 Si3 C12 C13 171.5(2) . . . . ?
C25 Si3 C12 C13 49.3(2) . . . . ?
C24 Si3 C12 C13 -69.3(2) . . . . ?
C23 Si3 C12 Y 83.2(2) . . . . ?
C25 Si3 C12 Y -39.0(2) . . . . ?
C24 Si3 C12 Y -157.65(17) . . . . ?
C2 Y C12 C11 135.05(14) . . . . ?
C10 Y C12 C11 -17.54(13) . . . . ?
C3 Y C12 C11 104.03(14) . . . . ?
C8 Y C12 C11 -175.52(14) . . . . ?
C16 Y C12 C11 -71.26(15) . . . . ?
C9 Y C12 C11 -40.80(14) . . . . ?
C7 Y C12 C11 -143.8(6) . . . . ?
C14 Y C12 C11 -124.50(16) . . . . ?
C13 Y C12 C11 -143.4(2) . . . . ?
C15 Y C12 C11 -100.73(15) . . . . ?
C1 Y C12 C11 162.73(13) . . . . ?
C2 Y C12 C13 -81.56(15) . . . . ?
C10 Y C12 C13 125.85(16) . . . . ?
C3 Y C12 C13 -112.58(15) . . . . ?
C8 Y C12 C13 -32.1(2) . . . . ?
C16 Y C12 C13 72.12(15) . . . . ?
C11 Y C12 C13 143.4(2) . . . . ?
C9 Y C12 C13 102.59(15) . . . . ?
C7 Y C12 C13 -0.4(7) . . . . ?
C14 Y C12 C13 18.89(14) . . . . ?
C15 Y C12 C13 42.66(15) . . . . ?
C1 Y C12 C13 -53.89(16) . . . . ?
C2 Y C12 Si3 23.74(16) . . . . ?
C10 Y C12 Si3 -128.85(18) . . . . ?
C3 Y C12 Si3 -7.28(16) . . . . ?
C8 Y C12 Si3 73.2(2) . . . . ?
C16 Y C12 Si3 177.43(16) . . . . ?
C11 Y C12 Si3 -111.3(2) . . . . ?
C9 Y C12 Si3 -152.10(16) . . . . ?
C7 Y C12 Si3 104.9(6) . . . . ?
C14 Y C12 Si3 124.20(18) . . . . ?
C13 Y C12 Si3 105.3(2) . . . . ?
C15 Y C12 Si3 147.97(17) . . . . ?
C1 Y C12 Si3 51.42(18) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
Si3 C12 C13 C14 179.8(2) . . . . ?
Y C12 C13 C14 -48.7(3) . . . . ?
C11 C12 C13 Y 49.0(2) . . . . ?
Si3 C12 C13 Y -131.50(14) . . . . ?
C2 Y C13 C14 -110.75(14) . . . . ?
C10 Y C13 C14 101.84(15) . . . . ?
C3 Y C13 C14 -139.96(14) . . . . ?
C8 Y C13 C14 -53.49(16) . . . . ?
C16 Y C13 C14 41.95(14) . . . . ?
C11 Y C13 C14 125.97(16) . . . . ?
C9 Y C13 C14 71.75(14) . . . . ?
C7 Y C13 C14 -33.0(2) . . . . ?
C15 Y C13 C14 18.47(13) . . . . ?
C1 Y C13 C14 -79.50(15) . . . . ?
C2 Y C13 C12 102.16(15) . . . . ?
C10 Y C13 C12 -45.25(14) . . . . ?
C3 Y C13 C12 72.95(15) . . . . ?
C8 Y C13 C12 159.42(13) . . . . ?
C16 Y C13 C12 -105.14(15) . . . . ?
C11 Y C13 C12 -21.12(13) . . . . ?
C9 Y C13 C12 -75.34(15) . . . . ?
C7 Y C13 C12 179.92(14) . . . . ?
C14 Y C13 C12 -147.1(2) . . . . ?
C15 Y C13 C12 -128.62(16) . . . . ?
C1 Y C13 C12 133.42(14) . . . . ?
C12 C13 C14 C15 1.5(5) . . . . ?
Y C13 C14 C15 -47.4(3) . . . . ?
C12 C13 C14 Y 49.0(3) . . . . ?
C2 Y C14 C15 -138.13(14) . . . . ?
C10 Y C14 C15 73.14(15) . . . . ?
C3 Y C14 C15 -160.66(13) . . . . ?
C8 Y C14 C15 -78.97(15) . . . . ?
C16 Y C14 C15 18.33(13) . . . . ?
C11 Y C14 C15 103.20(15) . . . . ?
C9 Y C14 C15 42.15(14) . . . . ?
C7 Y C14 C15 -53.71(16) . . . . ?
C13 Y C14 C15 147.9(2) . . . . ?
C1 Y C14 C15 -109.71(15) . . . . ?
C2 Y C14 C13 73.93(15) . . . . ?
C10 Y C14 C13 -74.80(14) . . . . ?
C3 Y C14 C13 51.40(16) . . . . ?
C8 Y C14 C13 133.09(14) . . . . ?
C16 Y C14 C13 -129.61(16) . . . . ?
C11 Y C14 C13 -44.74(14) . . . . ?
C9 Y C14 C13 -105.79(14) . . . . ?
C7 Y C14 C13 158.35(13) . . . . ?
C15 Y C14 C13 -147.9(2) . . . . ?
C1 Y C14 C13 102.35(14) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
Y C14 C15 C16 -46.5(3) . . . . ?
C13 C14 C15 Y 47.4(3) . . . . ?
C2 Y C15 C16 -159.42(13) . . . . ?
C10 Y C15 C16 44.91(14) . . . . ?
C3 Y C15 C16 -173.41(16) . . . . ?
C8 Y C15 C16 -109.61(15) . . . . ?
C11 Y C15 C16 75.15(15) . . . . ?
C9 Y C15 C16 18.66(13) . . . . ?
C7 Y C15 C16 -79.23(15) . . . . ?
C14 Y C15 C16 148.2(2) . . . . ?
C13 Y C15 C16 129.74(16) . . . . ?
C1 Y C15 C16 -138.75(14) . . . . ?
C2 Y C15 C14 52.36(16) . . . . ?
C10 Y C15 C14 -103.30(14) . . . . ?
C3 Y C15 C14 38.4(2) . . . . ?
C8 Y C15 C14 102.17(15) . . . . ?
C16 Y C15 C14 -148.2(2) . . . . ?
C11 Y C15 C14 -73.07(14) . . . . ?
C9 Y C15 C14 -129.56(16) . . . . ?
C7 Y C15 C14 132.56(14) . . . . ?
C13 Y C15 C14 -18.48(13) . . . . ?
C1 Y C15 C14 73.03(15) . . . . ?
C14 C15 C16 C9 -1.2(5) . . . . ?
Y C15 C16 C9 -47.9(3) . . . . ?
C14 C15 C16 Y 46.7(3) . . . . ?
C10 C9 C16 C15 -2.7(5) . . . . ?
Si4 C9 C16 C15 177.4(2) . . . . ?
Y C9 C16 C15 48.0(3) . . . . ?
C10 C9 C16 Y -50.6(2) . . . . ?
Si4 C9 C16 Y 129.42(14) . . . . ?
C2 Y C16 C15 38.2(2) . . . . ?
C10 Y C16 C15 -125.93(17) . . . . ?
C3 Y C16 C15 154.6(6) . . . . ?
C8 Y C16 C15 72.45(15) . . . . ?
C11 Y C16 C15 -101.36(15) . . . . ?
C9 Y C16 C15 -147.9(2) . . . . ?
C7 Y C16 C15 101.60(15) . . . . ?
C14 Y C16 C15 -18.30(14) . . . . ?
C13 Y C16 C15 -41.80(14) . . . . ?
C1 Y C16 C15 49.94(17) . . . . ?
C2 Y C16 C9 -173.84(15) . . . . ?
C10 Y C16 C9 21.98(12) . . . . ?
C3 Y C16 C9 -57.4(7) . . . . ?
C8 Y C16 C9 -139.63(14) . . . . ?
C11 Y C16 C9 46.56(13) . . . . ?
C7 Y C16 C9 -110.49(14) . . . . ?
C14 Y C16 C9 129.61(16) . . . . ?
C13 Y C16 C9 106.11(14) . . . . ?
C15 Y C16 C9 147.9(2) . . . . ?
C1 Y C16 C9 -162.15(12) . . . . ?
O1 C30 C31 O2 -53.5(3) . . . . ?
O3 C34 C35 O4 -55.2(4) . . . . ?
O5 C38 C39 O6 52.5(3) . . . . ?
C31 C30 O1 C29 -168.8(3) . . . . ?
C31 C30 O1 Li 35.4(3) . . . . ?
C30 C31 O2 C32 -174.7(3) . . . . ?
C30 C31 O2 Li 45.5(3) . . . . ?
C35 C34 O3 C33 177.6(3) . . . . ?
C35 C34 O3 Li 32.1(4) . . . . ?
C34 C35 O4 C36 -169.1(3) . . . . ?
C34 C35 O4 Li 48.8(3) . . . . ?
C39 C38 O5 C37 169.7(2) . . . . ?
C39 C38 O5 Li -42.9(3) . . . . ?
C38 C39 O6 C40 173.7(2) . . . . ?
C38 C39 O6 Li -37.8(3) . . . . ?
C29 O1 Li O3 -69.9(4) . . . . ?
C30 O1 Li O3 81.4(3) . . . . ?
C29 O1 Li O2 -160.2(3) . . . . ?
C30 O1 Li O2 -8.9(2) . . . . ?
C29 O1 Li O6 106.0(4) . . . . ?
C30 O1 Li O6 -102.7(2) . . . . ?
C29 O1 Li O4 8.8(4) . . . . ?
C30 O1 Li O4 160.1(2) . . . . ?
C29 O1 Li O5 109.3(11) . . . . ?
C30 O1 Li O5 -99.4(11) . . . . ?
C34 O3 Li O1 85.7(3) . . . . ?
C33 O3 Li O1 -54.9(4) . . . . ?
C34 O3 Li O2 164.7(3) . . . . ?
C33 O3 Li O2 24.0(4) . . . . ?
C34 O3 Li O6 -78.4(11) . . . . ?
C33 O3 Li O6 140.9(10) . . . . ?
C34 O3 Li O4 -3.9(3) . . . . ?
C33 O3 Li O4 -144.6(3) . . . . ?
C34 O3 Li O5 -94.1(3) . . . . ?
C33 O3 Li O5 125.3(3) . . . . ?
C32 O2 Li O1 -154.7(3) . . . . ?
C31 O2 Li O1 -20.6(2) . . . . ?
C32 O2 Li O3 102.2(3) . . . . ?
C31 O2 Li O3 -123.8(2) . . . . ?
C32 O2 Li O6 -64.3(3) . . . . ?
C31 O2 Li O6 69.7(2) . . . . ?
C32 O2 Li O4 154.3(9) . . . . ?
C31 O2 Li O4 -71.6(10) . . . . ?
C32 O2 Li O5 10.9(3) . . . . ?
C31 O2 Li O5 145.0(2) . . . . ?
C39 O6 Li O1 -169.2(2) . . . . ?
C40 O6 Li O1 -24.5(3) . . . . ?
C39 O6 Li O3 -4.6(11) . . . . ?
C40 O6 Li O3 140.1(10) . . . . ?
C39 O6 Li O2 112.2(2) . . . . ?
C40 O6 Li O2 -103.1(3) . . . . ?
C39 O6 Li O4 -76.7(3) . . . . ?
C40 O6 Li O4 68.0(3) . . . . ?
C39 O6 Li O5 11.7(2) . . . . ?
C40 O6 Li O5 156.4(2) . . . . ?
C36 O4 Li O1 97.8(3) . . . . ?
C35 O4 Li O1 -128.2(2) . . . . ?
C36 O4 Li O3 -159.0(3) . . . . ?
C35 O4 Li O3 -24.9(2) . . . . ?
C36 O4 Li O2 147.4(9) . . . . ?
C35 O4 Li O2 -78.5(10) . . . . ?
C36 O4 Li O6 6.3(4) . . . . ?
C35 O4 Li O6 140.4(2) . . . . ?
C36 O4 Li O5 -68.4(3) . . . . ?
C35 O4 Li O5 65.7(2) . . . . ?
C38 O5 Li O1 14.8(11) . . . . ?
C37 O5 Li O1 156.9(10) . . . . ?
C38 O5 Li O3 -165.9(2) . . . . ?
C37 O5 Li O3 -23.8(3) . . . . ?
C38 O5 Li O2 -72.8(2) . . . . ?
C37 O5 Li O2 69.3(3) . . . . ?
C38 O5 Li O6 18.3(2) . . . . ?
C37 O5 Li O6 160.4(2) . . . . ?
C38 O5 Li O4 115.6(2) . . . . ?
C37 O5 Li O4 -102.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        29.31
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.065

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

data_ip453
_database_code_depnum_ccdc_archive 'CCDC 1052372'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H78 Li Lu O6 Si4'
_chemical_formula_weight         949.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.471(2)
_cell_length_b                   12.051(2)
_cell_length_c                   18.459(4)
_cell_angle_alpha                99.79(3)
_cell_angle_beta                 101.72(3)
_cell_angle_gamma                100.05(3)
_cell_volume                     2403.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    77601
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      29.65

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.1454
_exptl_absorpt_correction_T_max  0.1702
_exptl_crystal_size_rad          0.6200
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      143(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  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26344
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         29.33
_reflns_number_total             12697
_reflns_number_gt                11708
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0706P)²+6.8806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0249(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12697
_refine_ls_number_parameters     470
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1473
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu Lu 0.861331(18) 0.632591(18) 0.741597(11) 0.03854(10) Uani 1 1 d . . .
Si1 Si 0.78420(14) 0.36431(14) 0.55153(9) 0.0459(3) Uani 1 1 d . . .
Si2 Si 0.53734(18) 0.7158(2) 0.79025(11) 0.0709(6) Uani 1 1 d . . .
Si3 Si 0.8020(2) 0.88421(19) 0.61569(11) 0.0625(5) Uani 1 1 d . . .
Si4 Si 1.06655(19) 0.76500(16) 0.95964(9) 0.0592(4) Uani 1 1 d . . .
C1 C 0.7629(5) 0.4383(5) 0.6442(3) 0.0426(10) Uani 1 1 d U . .
C2 C 0.6785(5) 0.5113(5) 0.6358(3) 0.0439(11) Uani 1 1 d U . .
H2 H 0.6477 0.5115 0.5841 0.053 Uiso 1 1 calc R . .
C3 C 0.6277(5) 0.5839(5) 0.6838(3) 0.0489(12) Uani 1 1 d U . .
H3 H 0.5732 0.6209 0.6556 0.059 Uiso 1 1 calc R . .
C4 C 0.6365(5) 0.6157(6) 0.7619(3) 0.0532(13) Uani 1 1 d U . .
C5 C 0.7079(5) 0.5822(6) 0.8251(3) 0.0531(13) Uani 1 1 d U . .
H5 H 0.6962 0.6188 0.8721 0.064 Uiso 1 1 calc R . .
C6 C 0.7891(6) 0.5101(5) 0.8348(3) 0.0543(14) Uani 1 1 d U . .
H6 H 0.8167 0.5080 0.8866 0.065 Uiso 1 1 calc R . .
C7 C 0.8414(6) 0.4388(5) 0.7871(3) 0.0516(13) Uani 1 1 d U . .
H7 H 0.8968 0.4021 0.8147 0.062 Uiso 1 1 calc R . .
C8 C 0.8306(5) 0.4096(5) 0.7085(3) 0.0474(11) Uani 1 1 d U . .
H8 H 0.8809 0.3582 0.6957 0.057 Uiso 1 1 calc R . .
C9 C 1.0337(5) 0.7569(5) 0.8553(3) 0.0458(11) Uani 1 1 d U . .
C10 C 0.9572(5) 0.8308(5) 0.8309(3) 0.0480(11) Uani 1 1 d U . .
H10 H 0.9371 0.8751 0.8725 0.058 Uiso 1 1 calc R . .
C11 C 0.9027(5) 0.8563(5) 0.7618(3) 0.0479(11) Uani 1 1 d U . .
H11 H 0.8576 0.9144 0.7696 0.058 Uiso 1 1 calc R . .
C12 C 0.8971(5) 0.8189(5) 0.6837(3) 0.0455(11) Uani 1 1 d U . .
C13 C 0.9524(5) 0.7368(5) 0.6467(3) 0.0460(11) Uani 1 1 d U . .
H13 H 0.9294 0.7275 0.5932 0.055 Uiso 1 1 calc R . .
C14 C 1.0312(5) 0.6669(5) 0.6679(3) 0.0468(11) Uani 1 1 d U . .
H14 H 1.0512 0.6241 0.6257 0.056 Uiso 1 1 calc R . .
C15 C 1.0891(5) 0.6437(5) 0.7373(4) 0.0500(12) Uani 1 1 d U . .
H15 H 1.1395 0.5899 0.7306 0.060 Uiso 1 1 calc R . .
C16 C 1.0899(5) 0.6813(5) 0.8141(3) 0.0497(12) Uani 1 1 d U . .
H16 H 1.1416 0.6471 0.8463 0.060 Uiso 1 1 calc R . .
C17 C 0.6638(7) 0.2294(6) 0.5129(4) 0.0662(17) Uani 1 1 d U . .
H17A H 0.6670 0.1800 0.5500 0.099 Uiso 1 1 calc R . .
H17B H 0.6776 0.1883 0.4659 0.099 Uiso 1 1 calc R . .
H17C H 0.5835 0.2490 0.5025 0.099 Uiso 1 1 calc R . .
C18 C 0.9357(6) 0.3241(6) 0.5607(4) 0.0617(15) Uani 1 1 d U . .
H18A H 1.0007 0.3937 0.5806 0.093 Uiso 1 1 calc R . .
H18B H 0.9427 0.2862 0.5109 0.093 Uiso 1 1 calc R . .
H18C H 0.9432 0.2712 0.5955 0.093 Uiso 1 1 calc R . .
C19 C 0.7735(7) 0.4581(7) 0.4804(4) 0.0608(15) Uani 1 1 d U . .
H19A H 0.8369 0.5290 0.4996 0.091 Uiso 1 1 calc R . .
H19B H 0.6931 0.4777 0.4717 0.091 Uiso 1 1 calc R . .
H19C H 0.7849 0.4168 0.4327 0.091 Uiso 1 1 calc R . .
C20 C 0.4258(10) 0.7281(11) 0.7068(6) 0.110(3) Uani 1 1 d U . .
H20A H 0.3808 0.6509 0.6787 0.165 Uiso 1 1 calc R . .
H20B H 0.4684 0.7671 0.6741 0.165 Uiso 1 1 calc R . .
H20C H 0.3686 0.7729 0.7231 0.165 Uiso 1 1 calc R . .
C21 C 0.4452(8) 0.6528(10) 0.8529(6) 0.096(3) Uani 1 1 d U . .
H21A H 0.5003 0.6434 0.8984 0.143 Uiso 1 1 calc R . .
H21B H 0.3943 0.5775 0.8253 0.143 Uiso 1 1 calc R . .
H21C H 0.3931 0.7047 0.8674 0.143 Uiso 1 1 calc R . .
C22 C 0.6253(8) 0.8570(8) 0.8483(5) 0.083(2) Uani 1 1 d U . .
H22A H 0.6821 0.8454 0.8923 0.124 Uiso 1 1 calc R . .
H22B H 0.5693 0.9025 0.8655 0.124 Uiso 1 1 calc R . .
H22C H 0.6712 0.8981 0.8179 0.124 Uiso 1 1 calc R . .
C23 C 0.7131(12) 0.9762(12) 0.6621(7) 0.115(4) Uani 1 1 d U . .
H23A H 0.6639 1.0078 0.6242 0.173 Uiso 1 1 calc R . .
H23B H 0.7691 1.0395 0.7007 0.173 Uiso 1 1 calc R . .
H23C H 0.6594 0.9299 0.6860 0.173 Uiso 1 1 calc R . .
C24 C 0.9021(9) 0.9771(8) 0.5708(5) 0.083(2) Uani 1 1 d U . .
H24A H 0.8515 1.0098 0.5342 0.125 Uiso 1 1 calc R . .
H24B H 0.9493 0.9305 0.5448 0.125 Uiso 1 1 calc R . .
H24C H 0.9579 1.0397 0.6101 0.125 Uiso 1 1 calc R . .
C25 C 0.6953(9) 0.7738(9) 0.5351(5) 0.094(3) Uani 1 1 d U . .
H25A H 0.6480 0.8125 0.5008 0.141 Uiso 1 1 calc R . .
H25B H 0.6397 0.7220 0.5548 0.141 Uiso 1 1 calc R . .
H25C H 0.7422 0.7290 0.5075 0.141 Uiso 1 1 calc R . .
C26 C 1.1856(10) 0.8935(9) 1.0102(5) 0.099(3) Uani 1 1 d U . .
H26A H 1.2603 0.8900 0.9927 0.148 Uiso 1 1 calc R . .
H26B H 1.2022 0.8959 1.0647 0.148 Uiso 1 1 calc R . .
H26C H 1.1577 0.9629 1.0000 0.148 Uiso 1 1 calc R . .
C27 C 1.1223(10) 0.6353(8) 0.9848(5) 0.089(3) Uani 1 1 d U . .
H27A H 1.1956 0.6290 0.9663 0.133 Uiso 1 1 calc R . .
H27B H 1.0586 0.5656 0.9614 0.133 Uiso 1 1 calc R . .
H27C H 1.1417 0.6438 1.0400 0.133 Uiso 1 1 calc R . .
C28 C 0.9313(10) 0.7773(10) 0.9989(5) 0.091(3) Uani 1 1 d U . .
H28A H 0.9529 0.7806 1.0535 0.137 Uiso 1 1 calc R . .
H28B H 0.8651 0.7100 0.9742 0.137 Uiso 1 1 calc R . .
H28C H 0.9046 0.8476 0.9897 0.137 Uiso 1 1 calc R . .
C29 C 1.5943(12) 1.1489(12) 0.8011(9) 0.123(4) Uani 1 1 d U . .
H29A H 1.5768 1.1277 0.8473 0.185 Uiso 1 1 calc R . .
H29B H 1.6764 1.1978 0.8129 0.185 Uiso 1 1 calc R . .
H29C H 1.5894 1.0789 0.7637 0.185 Uiso 1 1 calc R . .
C30 C 1.5328(9) 1.2445(9) 0.7063(6) 0.088(3) Uani 1 1 d U . .
H30A H 1.5109 1.1780 0.6627 0.105 Uiso 1 1 calc R . .
H30B H 1.6198 1.2813 0.7139 0.105 Uiso 1 1 calc R . .
C31 C 1.4530(9) 1.3313(9) 0.6908(5) 0.091(3) Uani 1 1 d U . .
H31A H 1.4839 1.4032 0.7302 0.110 Uiso 1 1 calc R . .
H31B H 1.4553 1.3505 0.6410 0.110 Uiso 1 1 calc R . .
C32 C 1.2497(10) 1.3521(9) 0.6743(6) 0.095(3) Uani 1 1 d U . .
H32A H 1.1682 1.3133 0.6762 0.143 Uiso 1 1 calc R . .
H32B H 1.2478 1.3664 0.6234 0.143 Uiso 1 1 calc R . .
H32C H 1.2754 1.4256 0.7113 0.143 Uiso 1 1 calc R . .
C33 C 1.2339(11) 1.0063(11) 0.6394(6) 0.105(3) Uani 1 1 d U . .
H33A H 1.2280 1.0714 0.6145 0.158 Uiso 1 1 calc R . .
H33B H 1.1625 0.9434 0.6160 0.158 Uiso 1 1 calc R . .
H33C H 1.3081 0.9793 0.6340 0.158 Uiso 1 1 calc R . .
C34 C 1.2386(11) 0.9548(8) 0.7573(7) 0.100(3) Uani 1 1 d U . .
H34A H 1.1609 0.8969 0.7370 0.120 Uiso 1 1 calc R . .
H34B H 1.3056 0.9158 0.7496 0.120 Uiso 1 1 calc R . .
C35 C 1.2525(10) 0.9940(9) 0.8346(7) 0.099(3) Uani 1 1 d U . .
H35A H 1.2696 0.9321 0.8616 0.119 Uiso 1 1 calc R . .
H35B H 1.1761 1.0141 0.8440 0.119 Uiso 1 1 calc R . .
C36 C 1.3815(11) 1.1210(11) 0.9417(6) 0.111(3) Uani 1 1 d U . .
H36A H 1.4536 1.1846 0.9597 0.167 Uiso 1 1 calc R . .
H36B H 1.3994 1.0534 0.9610 0.167 Uiso 1 1 calc R . .
H36C H 1.3131 1.1444 0.9598 0.167 Uiso 1 1 calc R . .
C37 C 1.0469(8) 1.1890(9) 0.7774(5) 0.086(2) Uani 1 1 d U . .
H37A H 1.0402 1.1078 0.7547 0.129 Uiso 1 1 calc R . .
H37B H 1.0240 1.2306 0.7373 0.129 Uiso 1 1 calc R . .
H37C H 0.9924 1.1944 0.8117 0.129 Uiso 1 1 calc R . .
C38 C 1.1855(8) 1.3539(8) 0.8537(5) 0.078(2) Uani 1 1 d U . .
H38A H 1.1212 1.3637 0.8813 0.094 Uiso 1 1 calc R . .
H38B H 1.1810 1.4026 0.8155 0.094 Uiso 1 1 calc R . .
C39 C 1.3096(8) 1.3887(8) 0.9083(5) 0.076(2) Uani 1 1 d U . .
H39A H 1.3297 1.4728 0.9293 0.091 Uiso 1 1 calc R . .
H39B H 1.3102 1.3482 0.9507 0.091 Uiso 1 1 calc R . .
C40 C 1.5198(8) 1.4017(8) 0.9134(5) 0.081(2) Uani 1 1 d U . .
H40A H 1.5770 1.3796 0.8836 0.122 Uiso 1 1 calc R . .
H40B H 1.5303 1.3687 0.9587 0.122 Uiso 1 1 calc R . .
H40C H 1.5357 1.4859 0.9285 0.122 Uiso 1 1 calc R . .
O1 O 1.5126(5) 1.2067(5) 0.7728(3) 0.0662(12) Uani 1 1 d . . .
O2 O 1.3326(5) 1.2817(6) 0.6914(3) 0.0835(17) Uani 1 1 d . . .
O3 O 1.2385(5) 1.0418(5) 0.7165(3) 0.0774(16) Uani 1 1 d . . .
O4 O 1.3511(6) 1.0936(6) 0.8629(4) 0.096(2) Uani 1 1 d . . .
O5 O 1.1691(5) 1.2387(5) 0.8185(3) 0.0742(14) Uani 1 1 d . . .
O6 O 1.3960(5) 1.3584(5) 0.8680(3) 0.0743(14) Uani 1 1 d . . .
Li Li 1.3373(11) 1.1997(11) 0.7845(8) 0.068(3) Uani 1 1 d . . .


_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
Lu C10 2.576(6) . ?
Lu C2 2.577(5) . ?
Lu C8 2.597(6) . ?
Lu C3 2.597(6) . ?
Lu C9 2.602(6) . ?
Lu C11 2.602(6) . ?
Lu C7 2.602(6) . ?
Lu C13 2.603(5) . ?
Lu C16 2.604(6) . ?
Lu C14 2.608(5) . ?
Lu C1 2.609(6) . ?
Lu C15 2.610(5) . ?
Si1 C17 1.866(7) . ?
Si1 C18 1.867(7) . ?
Si1 C19 1.872(7) . ?
Si1 C1 1.873(6) . ?
Si2 C20 1.838(11) . ?
Si2 C22 1.845(10) . ?
Si2 C4 1.878(7) . ?
Si2 C21 1.882(9) . ?
Si3 C23 1.851(11) . ?
Si3 C12 1.862(6) . ?
Si3 C25 1.871(10) . ?
Si3 C24 1.874(9) . ?
Si4 C26 1.840(9) . ?
Si4 C28 1.859(10) . ?
Si4 C9 1.868(5) . ?
Si4 C27 1.882(9) . ?
C1 C8 1.410(7) . ?
C1 C2 1.420(8) . ?
C2 C3 1.419(8) . ?
C3 C4 1.406(8) . ?
C4 C5 1.443(9) . ?
C5 C6 1.386(10) . ?
C6 C7 1.418(10) . ?
C7 C8 1.408(8) . ?
C9 C16 1.412(9) . ?
C9 C10 1.419(8) . ?
C10 C11 1.410(8) . ?
C11 C12 1.419(8) . ?
C12 C13 1.419(8) . ?
C13 C14 1.384(8) . ?
C14 C15 1.414(9) . ?
C15 C16 1.410(9) . ?
C29 O1 1.337(13) . ?
C30 O1 1.427(10) . ?
C30 C31 1.530(15) . ?
C31 O2 1.409(10) . ?
C32 O2 1.405(11) . ?
C33 O3 1.402(11) . ?
C34 C35 1.392(15) . ?
C34 O3 1.391(11) . ?
C35 O4 1.437(11) . ?
C36 O4 1.392(12) . ?
C37 O5 1.421(10) . ?
C38 O5 1.392(10) . ?
C38 C39 1.510(12) . ?
C39 O6 1.414(9) . ?
C40 O6 1.449(10) . ?
O1 Li 2.055(14) . ?
O2 Li 2.118(13) . ?
O3 Li 2.083(14) . ?
O4 Li 2.088(14) . ?
O5 Li 2.245(15) . ?
O6 Li 2.148(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Lu C2 146.23(19) . . ?
C10 Lu C8 151.77(18) . . ?
C2 Lu C8 60.02(18) . . ?
C10 Lu C3 118.0(2) . . ?
C2 Lu C3 31.83(17) . . ?
C8 Lu C3 82.1(2) . . ?
C10 Lu C9 31.81(19) . . ?
C2 Lu C9 175.39(16) . . ?
C8 Lu C9 120.96(18) . . ?
C3 Lu C9 143.95(18) . . ?
C10 Lu C11 31.61(18) . . ?
C2 Lu C11 118.71(19) . . ?
C8 Lu C11 173.60(17) . . ?
C3 Lu C11 99.5(2) . . ?
C9 Lu C11 60.88(19) . . ?
C10 Lu C7 123.48(18) . . ?
C2 Lu C7 81.07(18) . . ?
C8 Lu C7 31.43(18) . . ?
C3 Lu C7 89.7(2) . . ?
C9 Lu C7 97.99(18) . . ?
C11 Lu C7 154.10(18) . . ?
C10 Lu C13 81.55(18) . . ?
C2 Lu C13 91.98(17) . . ?
C8 Lu C13 114.22(18) . . ?
C3 Lu C13 104.10(18) . . ?
C9 Lu C13 91.53(17) . . ?
C11 Lu C13 59.39(18) . . ?
C7 Lu C13 141.5(2) . . ?
C10 Lu C16 59.5(2) . . ?
C2 Lu C16 152.41(19) . . ?
C8 Lu C16 98.18(19) . . ?
C3 Lu C16 173.67(17) . . ?
C9 Lu C16 31.5(2) . . ?
C11 Lu C16 80.93(19) . . ?
C7 Lu C16 87.41(19) . . ?
C13 Lu C16 81.59(18) . . ?
C10 Lu C14 89.28(18) . . ?
C2 Lu C14 101.98(17) . . ?
C8 Lu C14 93.91(18) . . ?
C3 Lu C14 126.19(18) . . ?
C9 Lu C14 82.55(18) . . ?
C11 Lu C14 80.13(18) . . ?
C7 Lu C14 113.8(2) . . ?
C13 Lu C14 30.80(18) . . ?
C16 Lu C14 60.14(19) . . ?
C10 Lu C1 176.48(16) . . ?
C2 Lu C1 31.78(17) . . ?
C8 Lu C1 31.44(16) . . ?
C3 Lu C1 61.06(18) . . ?
C9 Lu C1 150.55(18) . . ?
C11 Lu C1 144.98(17) . . ?
C7 Lu C1 60.03(17) . . ?
C13 Lu C1 95.33(17) . . ?
C16 Lu C1 121.76(19) . . ?
C14 Lu C1 88.82(17) . . ?
C10 Lu C15 80.72(19) . . ?
C2 Lu C15 124.15(18) . . ?
C8 Lu C15 87.50(19) . . ?
C3 Lu C15 154.65(19) . . ?
C9 Lu C15 60.34(19) . . ?
C11 Lu C15 88.55(19) . . ?
C7 Lu C15 93.4(2) . . ?
C13 Lu C15 59.54(19) . . ?
C16 Lu C15 31.4(2) . . ?
C14 Lu C15 31.43(19) . . ?
C1 Lu C15 99.13(18) . . ?
C17 Si1 C18 107.9(4) . . ?
C17 Si1 C19 108.5(4) . . ?
C18 Si1 C19 106.8(3) . . ?
C17 Si1 C1 109.4(3) . . ?
C18 Si1 C1 112.5(3) . . ?
C19 Si1 C1 111.6(3) . . ?
C20 Si2 C22 112.9(6) . . ?
C20 Si2 C4 110.5(4) . . ?
C22 Si2 C4 113.1(3) . . ?
C20 Si2 C21 105.8(5) . . ?
C22 Si2 C21 104.6(4) . . ?
C4 Si2 C21 109.4(4) . . ?
C23 Si3 C12 112.4(4) . . ?
C23 Si3 C25 108.9(6) . . ?
C12 Si3 C25 112.7(4) . . ?
C23 Si3 C24 107.4(5) . . ?
C12 Si3 C24 109.8(4) . . ?
C25 Si3 C24 105.2(4) . . ?
C26 Si4 C28 106.1(5) . . ?
C26 Si4 C9 110.6(3) . . ?
C28 Si4 C9 112.6(4) . . ?
C26 Si4 C27 107.4(5) . . ?
C28 Si4 C27 108.2(5) . . ?
C9 Si4 C27 111.6(4) . . ?
C8 C1 C2 132.2(5) . . ?
C8 C1 Si1 114.8(4) . . ?
C2 C1 Si1 113.0(4) . . ?
C8 C1 Lu 73.8(3) . . ?
C2 C1 Lu 72.9(3) . . ?
Si1 C1 Lu 136.7(2) . . ?
C3 C2 C1 137.3(5) . . ?
C3 C2 Lu 74.9(3) . . ?
C1 C2 Lu 75.4(3) . . ?
C4 C3 C2 136.9(6) . . ?
C4 C3 Lu 76.9(3) . . ?
C2 C3 Lu 73.3(3) . . ?
C3 C4 C5 130.7(6) . . ?
C3 C4 Si2 115.8(5) . . ?
C5 C4 Si2 113.5(4) . . ?
C3 C4 Lu 72.1(3) . . ?
C5 C4 Lu 72.9(3) . . ?
Si2 C4 Lu 137.6(3) . . ?
C6 C5 C4 136.3(5) . . ?
C6 C5 Lu 74.3(3) . . ?
C4 C5 Lu 75.4(3) . . ?
C5 C6 C7 136.2(5) . . ?
C5 C6 Lu 75.0(3) . . ?
C7 C6 Lu 73.7(3) . . ?
C8 C7 C6 135.1(6) . . ?
C8 C7 Lu 74.1(3) . . ?
C6 C7 Lu 74.8(3) . . ?
C7 C8 C1 135.3(6) . . ?
C7 C8 Lu 74.5(3) . . ?
C1 C8 Lu 74.8(3) . . ?
C16 C9 C10 130.6(5) . . ?
C16 C9 Si4 115.8(4) . . ?
C10 C9 Si4 113.6(4) . . ?
C16 C9 Lu 74.4(3) . . ?
C10 C9 Lu 73.1(3) . . ?
Si4 C9 Lu 133.5(3) . . ?
C11 C10 C9 137.4(5) . . ?
C11 C10 Lu 75.2(3) . . ?
C9 C10 Lu 75.1(3) . . ?
C10 C11 C12 137.4(6) . . ?
C10 C11 Lu 73.2(3) . . ?
C12 C11 Lu 76.2(3) . . ?
C11 C12 C13 130.6(5) . . ?
C11 C12 Si3 117.2(4) . . ?
C13 C12 Si3 112.2(4) . . ?
C11 C12 Lu 72.5(3) . . ?
C13 C12 Lu 72.5(3) . . ?
Si3 C12 Lu 135.6(3) . . ?
C14 C13 C12 136.8(5) . . ?
C14 C13 Lu 74.8(3) . . ?
C12 C13 Lu 76.1(3) . . ?
C13 C14 C15 135.4(5) . . ?
C13 C14 Lu 74.4(3) . . ?
C15 C14 Lu 74.4(3) . . ?
C16 C15 C14 135.3(6) . . ?
C16 C15 Lu 74.1(3) . . ?
C14 C15 Lu 74.2(3) . . ?
C15 C16 C9 136.4(6) . . ?
C15 C16 Lu 74.6(3) . . ?
C9 C16 Lu 74.2(3) . . ?
O1 C30 C31 107.9(6) . . ?
O2 C31 C30 108.5(7) . . ?
C35 C34 O3 113.7(8) . . ?
C34 C35 O4 110.1(8) . . ?
O5 C38 C39 107.6(7) . . ?
O6 C39 C38 107.8(7) . . ?
C29 O1 C30 113.6(8) . . ?
C29 O1 Li 129.2(8) . . ?
C30 O1 Li 113.2(6) . . ?
C32 O2 C31 113.4(8) . . ?
C32 O2 Li 121.8(7) . . ?
C31 O2 Li 108.8(6) . . ?
C34 O3 C33 115.0(8) . . ?
C34 O3 Li 110.9(7) . . ?
C33 O3 Li 124.8(7) . . ?
C36 O4 C35 110.9(8) . . ?
C36 O4 Li 130.6(8) . . ?
C35 O4 Li 107.7(7) . . ?
C38 O5 C37 112.9(7) . . ?
C38 O5 Li 112.2(6) . . ?
C37 O5 Li 125.8(6) . . ?
C39 O6 C40 111.7(6) . . ?
C39 O6 Li 116.1(6) . . ?
C40 O6 Li 124.0(6) . . ?
O1 Li O3 104.5(7) . . ?
O1 Li O4 94.1(6) . . ?
O3 Li O4 79.3(5) . . ?
O1 Li O2 79.9(5) . . ?
O3 Li O2 93.1(6) . . ?
O4 Li O2 169.0(8) . . ?
O1 Li O6 90.7(5) . . ?
O3 Li O6 164.1(7) . . ?
O4 Li O6 95.0(6) . . ?
O2 Li O6 94.3(5) . . ?
O1 Li O5 164.4(7) . . ?
O3 Li O5 91.1(5) . . ?
O4 Li O5 88.5(5) . . ?
O2 Li O5 99.8(6) . . ?
O6 Li O5 73.8(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
C17 Si1 C1 C8 93.1(5) . . . . ?
C18 Si1 C1 C8 -26.8(5) . . . . ?
C19 Si1 C1 C8 -146.9(4) . . . . ?
C17 Si1 C1 C2 -85.5(5) . . . . ?
C18 Si1 C1 C2 154.6(4) . . . . ?
C19 Si1 C1 C2 34.6(5) . . . . ?
C17 Si1 C1 Lu -174.6(4) . . . . ?
C18 Si1 C1 Lu 65.5(5) . . . . ?
C19 Si1 C1 Lu -54.5(5) . . . . ?
C10 Lu C1 C8 157(3) . . . . ?
C2 Lu C1 C8 -145.2(5) . . . . ?
C3 Lu C1 C8 -127.2(4) . . . . ?
C9 Lu C1 C8 26.9(5) . . . . ?
C11 Lu C1 C8 170.3(3) . . . . ?
C7 Lu C1 C8 -19.1(3) . . . . ?
C13 Lu C1 C8 129.6(3) . . . . ?
C16 Lu C1 C8 46.2(4) . . . . ?
C14 Lu C1 C8 99.5(3) . . . . ?
C15 Lu C1 C8 69.7(3) . . . . ?
C10 Lu C1 C2 -58(3) . . . . ?
C8 Lu C1 C2 145.2(5) . . . . ?
C3 Lu C1 C2 18.0(3) . . . . ?
C9 Lu C1 C2 172.2(3) . . . . ?
C11 Lu C1 C2 -44.5(4) . . . . ?
C7 Lu C1 C2 126.2(3) . . . . ?
C13 Lu C1 C2 -85.2(3) . . . . ?
C16 Lu C1 C2 -168.5(3) . . . . ?
C14 Lu C1 C2 -115.3(3) . . . . ?
C15 Lu C1 C2 -145.1(3) . . . . ?
C10 Lu C1 Si1 48(3) . . . . ?
C2 Lu C1 Si1 105.6(5) . . . . ?
C8 Lu C1 Si1 -109.1(5) . . . . ?
C3 Lu C1 Si1 123.7(4) . . . . ?
C9 Lu C1 Si1 -82.2(5) . . . . ?
C11 Lu C1 Si1 61.2(5) . . . . ?
C7 Lu C1 Si1 -128.2(5) . . . . ?
C13 Lu C1 Si1 20.5(4) . . . . ?
C16 Lu C1 Si1 -62.9(4) . . . . ?
C14 Lu C1 Si1 -9.7(4) . . . . ?
C15 Lu C1 Si1 -39.5(4) . . . . ?
C8 C1 C2 C3 0.6(11) . . . . ?
Si1 C1 C2 C3 178.9(6) . . . . ?
Lu C1 C2 C3 -47.0(7) . . . . ?
C8 C1 C2 Lu 47.6(6) . . . . ?
Si1 C1 C2 Lu -134.1(3) . . . . ?
C10 Lu C2 C3 -36.3(5) . . . . ?
C8 Lu C2 C3 129.0(4) . . . . ?
C9 Lu C2 C3 25(2) . . . . ?
C11 Lu C2 C3 -58.2(4) . . . . ?
C7 Lu C2 C3 104.0(4) . . . . ?
C13 Lu C2 C3 -114.0(3) . . . . ?
C16 Lu C2 C3 170.5(4) . . . . ?
C14 Lu C2 C3 -143.4(3) . . . . ?
C1 Lu C2 C3 149.1(5) . . . . ?
C15 Lu C2 C3 -167.9(3) . . . . ?
C10 Lu C2 C1 174.6(3) . . . . ?
C8 Lu C2 C1 -20.1(3) . . . . ?
C3 Lu C2 C1 -149.1(5) . . . . ?
C9 Lu C2 C1 -124(2) . . . . ?
C11 Lu C2 C1 152.7(3) . . . . ?
C7 Lu C2 C1 -45.1(3) . . . . ?
C13 Lu C2 C1 96.9(3) . . . . ?
C16 Lu C2 C1 21.4(5) . . . . ?
C14 Lu C2 C1 67.5(3) . . . . ?
C15 Lu C2 C1 43.0(4) . . . . ?
C1 C2 C3 C4 -1.1(12) . . . . ?
Lu C2 C3 C4 -48.3(7) . . . . ?
C1 C2 C3 Lu 47.2(7) . . . . ?
C10 Lu C3 C4 -53.5(4) . . . . ?
C2 Lu C3 C4 148.4(6) . . . . ?
C8 Lu C3 C4 105.6(4) . . . . ?
C9 Lu C3 C4 -28.2(5) . . . . ?
C11 Lu C3 C4 -80.7(4) . . . . ?
C7 Lu C3 C4 75.0(4) . . . . ?
C13 Lu C3 C4 -141.3(4) . . . . ?
C16 Lu C3 C4 12.3(19) . . . . ?
C14 Lu C3 C4 -165.3(4) . . . . ?
C1 Lu C3 C4 130.4(4) . . . . ?
C15 Lu C3 C4 172.4(4) . . . . ?
C10 Lu C3 C2 158.1(3) . . . . ?
C8 Lu C3 C2 -42.8(3) . . . . ?
C9 Lu C3 C2 -176.6(3) . . . . ?
C11 Lu C3 C2 130.9(3) . . . . ?
C7 Lu C3 C2 -73.4(3) . . . . ?
C13 Lu C3 C2 70.3(4) . . . . ?
C16 Lu C3 C2 -136.1(16) . . . . ?
C14 Lu C3 C2 46.3(4) . . . . ?
C1 Lu C3 C2 -18.0(3) . . . . ?
C15 Lu C3 C2 24.0(6) . . . . ?
C2 C3 C4 C5 0.5(12) . . . . ?
Lu C3 C4 C5 -46.7(6) . . . . ?
C2 C3 C4 Si2 -177.9(6) . . . . ?
Lu C3 C4 Si2 134.9(4) . . . . ?
C2 C3 C4 Lu 47.2(7) . . . . ?
C20 Si2 C4 C3 11.4(7) . . . . ?
C22 Si2 C4 C3 -116.4(6) . . . . ?
C21 Si2 C4 C3 127.5(5) . . . . ?
C20 Si2 C4 C5 -167.3(6) . . . . ?
C22 Si2 C4 C5 64.9(6) . . . . ?
C21 Si2 C4 C5 -51.2(6) . . . . ?
C20 Si2 C4 Lu 102.6(6) . . . . ?
C22 Si2 C4 Lu -25.1(6) . . . . ?
C21 Si2 C4 Lu -141.3(5) . . . . ?
C10 Lu C4 C3 134.3(4) . . . . ?
C2 Lu C4 C3 -18.6(4) . . . . ?
C8 Lu C4 C3 -72.6(4) . . . . ?
C9 Lu C4 C3 162.1(4) . . . . ?
C11 Lu C4 C3 102.8(4) . . . . ?
C7 Lu C4 C3 -102.8(4) . . . . ?
C13 Lu C4 C3 49.2(5) . . . . ?
C16 Lu C4 C3 -177.8(3) . . . . ?
C14 Lu C4 C3 29.3(7) . . . . ?
C1 Lu C4 C3 -42.2(4) . . . . ?
C15 Lu C4 C3 -150.9(15) . . . . ?
C10 Lu C4 C5 -81.0(4) . . . . ?
C2 Lu C4 C5 126.2(4) . . . . ?
C8 Lu C4 C5 72.1(4) . . . . ?
C3 Lu C4 C5 144.7(6) . . . . ?
C9 Lu C4 C5 -53.2(4) . . . . ?
C11 Lu C4 C5 -112.4(4) . . . . ?
C7 Lu C4 C5 41.9(4) . . . . ?
C13 Lu C4 C5 -166.1(3) . . . . ?
C16 Lu C4 C5 -33.0(5) . . . . ?
C14 Lu C4 C5 174.0(4) . . . . ?
C1 Lu C4 C5 102.5(4) . . . . ?
C15 Lu C4 C5 -6.1(18) . . . . ?
C10 Lu C4 Si2 25.4(5) . . . . ?
C2 Lu C4 Si2 -127.4(5) . . . . ?
C8 Lu C4 Si2 178.5(4) . . . . ?
C3 Lu C4 Si2 -108.9(6) . . . . ?
C9 Lu C4 Si2 53.2(5) . . . . ?
C11 Lu C4 Si2 -6.0(5) . . . . ?
C7 Lu C4 Si2 148.4(5) . . . . ?
C13 Lu C4 Si2 -59.6(5) . . . . ?
C16 Lu C4 Si2 73.4(6) . . . . ?
C14 Lu C4 Si2 -79.6(6) . . . . ?
C1 Lu C4 Si2 -151.1(5) . . . . ?
C15 Lu C4 Si2 100.3(16) . . . . ?
C3 C4 C5 C6 -1.0(12) . . . . ?
Si2 C4 C5 C6 177.5(6) . . . . ?
Lu C4 C5 C6 -47.4(7) . . . . ?
C3 C4 C5 Lu 46.4(6) . . . . ?
Si2 C4 C5 Lu -135.2(4) . . . . ?
C10 Lu C5 C6 -110.2(4) . . . . ?
C2 Lu C5 C6 103.0(4) . . . . ?
C8 Lu C5 C6 42.2(3) . . . . ?
C3 Lu C5 C6 127.9(4) . . . . ?
C9 Lu C5 C6 -78.4(4) . . . . ?
C11 Lu C5 C6 -139.5(3) . . . . ?
C7 Lu C5 C6 18.2(3) . . . . ?
C13 Lu C5 C6 177.3(4) . . . . ?
C16 Lu C5 C6 -53.1(4) . . . . ?
C14 Lu C5 C6 -12.4(15) . . . . ?
C1 Lu C5 C6 72.5(4) . . . . ?
C15 Lu C5 C6 -33.0(5) . . . . ?
C10 Lu C5 C4 101.6(4) . . . . ?
C2 Lu C5 C4 -45.2(4) . . . . ?
C8 Lu C5 C4 -105.9(4) . . . . ?
C3 Lu C5 C4 -20.2(3) . . . . ?
C9 Lu C5 C4 133.4(4) . . . . ?
C11 Lu C5 C4 72.3(4) . . . . ?
C7 Lu C5 C4 -129.9(4) . . . . ?
C13 Lu C5 C4 29.1(7) . . . . ?
C16 Lu C5 C4 158.8(4) . . . . ?
C14 Lu C5 C4 -160.5(12) . . . . ?
C1 Lu C5 C4 -75.7(4) . . . . ?
C15 Lu C5 C4 178.8(3) . . . . ?
C4 C5 C6 C7 2.0(12) . . . . ?
Lu C5 C6 C7 -45.7(7) . . . . ?
C4 C5 C6 Lu 47.7(7) . . . . ?
C10 Lu C6 C5 73.3(4) . . . . ?
C2 Lu C6 C5 -74.4(4) . . . . ?
C8 Lu C6 C5 -129.9(4) . . . . ?
C3 Lu C6 C5 -43.5(4) . . . . ?
C9 Lu C6 C5 102.2(4) . . . . ?
C11 Lu C6 C5 51.2(4) . . . . ?
C7 Lu C6 C5 -148.9(5) . . . . ?
C13 Lu C6 C5 -171.5(12) . . . . ?
C16 Lu C6 C5 133.1(4) . . . . ?
C14 Lu C6 C5 177.4(3) . . . . ?
C1 Lu C6 C5 -105.4(4) . . . . ?
C15 Lu C6 C5 158.3(3) . . . . ?
C10 Lu C6 C7 -137.8(4) . . . . ?
C2 Lu C6 C7 74.6(4) . . . . ?
C8 Lu C6 C7 19.0(3) . . . . ?
C3 Lu C6 C7 105.4(4) . . . . ?
C9 Lu C6 C7 -108.9(4) . . . . ?
C11 Lu C6 C7 -159.9(3) . . . . ?
C13 Lu C6 C7 -22.5(15) . . . . ?
C16 Lu C6 C7 -78.0(4) . . . . ?
C14 Lu C6 C7 -33.7(5) . . . . ?
C1 Lu C6 C7 43.5(3) . . . . ?
C15 Lu C6 C7 -52.8(4) . . . . ?
C5 C6 C7 C8 -1.4(12) . . . . ?
Lu C6 C7 C8 -47.5(7) . . . . ?
C5 C6 C7 Lu 46.1(7) . . . . ?
C10 Lu C7 C8 -160.6(3) . . . . ?
C2 Lu C7 C8 44.5(3) . . . . ?
C3 Lu C7 C8 75.3(4) . . . . ?
C9 Lu C7 C8 -140.0(4) . . . . ?
C11 Lu C7 C8 -173.3(4) . . . . ?
C13 Lu C7 C8 -37.3(5) . . . . ?
C16 Lu C7 C8 -110.3(4) . . . . ?
C14 Lu C7 C8 -54.7(4) . . . . ?
C1 Lu C7 C8 19.1(3) . . . . ?
C15 Lu C7 C8 -79.5(4) . . . . ?
C10 Lu C7 C6 52.1(4) . . . . ?
C2 Lu C7 C6 -102.7(4) . . . . ?
C8 Lu C7 C6 -147.2(6) . . . . ?
C3 Lu C7 C6 -71.9(4) . . . . ?
C9 Lu C7 C6 72.7(4) . . . . ?
C11 Lu C7 C6 39.5(6) . . . . ?
C13 Lu C7 C6 175.5(3) . . . . ?
C16 Lu C7 C6 102.5(4) . . . . ?
C14 Lu C7 C6 158.1(3) . . . . ?
C1 Lu C7 C6 -128.2(4) . . . . ?
C15 Lu C7 C6 133.3(4) . . . . ?
C6 C7 C8 C1 -0.4(12) . . . . ?
Lu C7 C8 C1 -48.1(6) . . . . ?
C6 C7 C8 Lu 47.7(7) . . . . ?
C2 C1 C8 C7 0.7(11) . . . . ?
Si1 C1 C8 C7 -177.6(5) . . . . ?
Lu C1 C8 C7 48.0(6) . . . . ?
C2 C1 C8 Lu -47.3(6) . . . . ?
Si1 C1 C8 Lu 134.4(3) . . . . ?
C10 Lu C8 C7 35.8(6) . . . . ?
C2 Lu C8 C7 -126.9(4) . . . . ?
C3 Lu C8 C7 -102.4(4) . . . . ?
C9 Lu C8 C7 47.9(4) . . . . ?
C11 Lu C8 C7 152.7(15) . . . . ?
C13 Lu C8 C7 155.6(3) . . . . ?
C16 Lu C8 C7 71.2(4) . . . . ?
C14 Lu C8 C7 131.6(4) . . . . ?
C1 Lu C8 C7 -147.2(5) . . . . ?
C15 Lu C8 C7 100.8(4) . . . . ?
C10 Lu C8 C1 -177.1(3) . . . . ?
C2 Lu C8 C1 20.3(3) . . . . ?
C3 Lu C8 C1 44.7(3) . . . . ?
C9 Lu C8 C1 -165.0(3) . . . . ?
C11 Lu C8 C1 -60.1(17) . . . . ?
C7 Lu C8 C1 147.2(5) . . . . ?
C13 Lu C8 C1 -57.3(4) . . . . ?
C16 Lu C8 C1 -141.7(3) . . . . ?
C14 Lu C8 C1 -81.3(3) . . . . ?
C15 Lu C8 C1 -112.1(3) . . . . ?
C26 Si4 C9 C16 99.6(6) . . . . ?
C28 Si4 C9 C16 -141.9(5) . . . . ?
C27 Si4 C9 C16 -20.0(6) . . . . ?
C26 Si4 C9 C10 -79.2(6) . . . . ?
C28 Si4 C9 C10 39.4(6) . . . . ?
C27 Si4 C9 C10 161.3(5) . . . . ?
C26 Si4 C9 Lu -167.9(5) . . . . ?
C28 Si4 C9 Lu -49.3(6) . . . . ?
C27 Si4 C9 Lu 72.6(5) . . . . ?
C10 Lu C9 C16 -142.3(5) . . . . ?
C2 Lu C9 C16 149(2) . . . . ?
C8 Lu C9 C16 48.5(4) . . . . ?
C3 Lu C9 C16 172.1(3) . . . . ?
C11 Lu C9 C16 -124.4(4) . . . . ?
C7 Lu C9 C16 71.5(3) . . . . ?
C13 Lu C9 C16 -71.1(3) . . . . ?
C14 Lu C9 C16 -41.6(3) . . . . ?
C1 Lu C9 C16 32.5(5) . . . . ?
C15 Lu C9 C16 -17.9(3) . . . . ?
C2 Lu C9 C10 -68(2) . . . . ?
C8 Lu C9 C10 -169.1(3) . . . . ?
C3 Lu C9 C10 -45.6(5) . . . . ?
C11 Lu C9 C10 18.0(3) . . . . ?
C7 Lu C9 C10 -146.1(3) . . . . ?
C13 Lu C9 C10 71.2(3) . . . . ?
C16 Lu C9 C10 142.3(5) . . . . ?
C14 Lu C9 C10 100.8(3) . . . . ?
C1 Lu C9 C10 174.9(3) . . . . ?
C15 Lu C9 C10 124.4(4) . . . . ?
C10 Lu C9 Si4 106.8(6) . . . . ?
C2 Lu C9 Si4 39(2) . . . . ?
C8 Lu C9 Si4 -62.3(5) . . . . ?
C3 Lu C9 Si4 61.2(6) . . . . ?
C11 Lu C9 Si4 124.7(5) . . . . ?
C7 Lu C9 Si4 -39.3(4) . . . . ?
C13 Lu C9 Si4 178.0(4) . . . . ?
C16 Lu C9 Si4 -110.9(6) . . . . ?
C14 Lu C9 Si4 -152.5(4) . . . . ?
C1 Lu C9 Si4 -78.3(5) . . . . ?
C15 Lu C9 Si4 -128.8(5) . . . . ?
C16 C9 C10 C11 3.6(11) . . . . ?
Si4 C9 C10 C11 -177.8(6) . . . . ?
Lu C9 C10 C11 -47.2(7) . . . . ?
C16 C9 C10 Lu 50.8(6) . . . . ?
Si4 C9 C10 Lu -130.7(3) . . . . ?
C2 Lu C10 C11 -38.6(5) . . . . ?
C8 Lu C10 C11 169.1(3) . . . . ?
C3 Lu C10 C11 -59.3(4) . . . . ?
C9 Lu C10 C11 149.1(5) . . . . ?
C7 Lu C10 C11 -169.5(3) . . . . ?
C13 Lu C10 C11 42.2(3) . . . . ?
C16 Lu C10 C11 127.4(4) . . . . ?
C14 Lu C10 C11 72.1(3) . . . . ?
C1 Lu C10 C11 15(3) . . . . ?
C15 Lu C10 C11 102.5(4) . . . . ?
C2 Lu C10 C9 172.3(3) . . . . ?
C8 Lu C10 C9 20.0(5) . . . . ?
C3 Lu C10 C9 151.6(3) . . . . ?
C11 Lu C10 C9 -149.1(5) . . . . ?
C7 Lu C10 C9 41.4(4) . . . . ?
C13 Lu C10 C9 -106.9(3) . . . . ?
C16 Lu C10 C9 -21.7(3) . . . . ?
C14 Lu C10 C9 -77.0(3) . . . . ?
C1 Lu C10 C9 -134(3) . . . . ?
C15 Lu C10 C9 -46.6(3) . . . . ?
C9 C10 C11 C12 1.3(13) . . . . ?
Lu C10 C11 C12 -45.8(7) . . . . ?
C9 C10 C11 Lu 47.1(7) . . . . ?
C2 Lu C11 C10 156.7(3) . . . . ?
C8 Lu C11 C10 -126.5(15) . . . . ?
C3 Lu C11 C10 129.7(3) . . . . ?
C9 Lu C11 C10 -18.1(3) . . . . ?
C7 Lu C11 C10 20.4(6) . . . . ?
C13 Lu C11 C10 -129.5(4) . . . . ?
C16 Lu C11 C10 -43.9(3) . . . . ?
C14 Lu C11 C10 -105.0(4) . . . . ?
C1 Lu C11 C10 -178.4(3) . . . . ?
C15 Lu C11 C10 -74.5(4) . . . . ?
C10 Lu C11 C12 150.0(5) . . . . ?
C2 Lu C11 C12 -53.3(4) . . . . ?
C8 Lu C11 C12 23.5(17) . . . . ?
C3 Lu C11 C12 -80.4(3) . . . . ?
C9 Lu C11 C12 131.9(4) . . . . ?
C7 Lu C11 C12 170.4(4) . . . . ?
C13 Lu C11 C12 20.5(3) . . . . ?
C16 Lu C11 C12 106.0(4) . . . . ?
C14 Lu C11 C12 45.0(3) . . . . ?
C1 Lu C11 C12 -28.5(5) . . . . ?
C15 Lu C11 C12 75.5(4) . . . . ?
C10 C11 C12 C13 -1.7(12) . . . . ?
Lu C11 C12 C13 -46.7(6) . . . . ?
C10 C11 C12 Si3 177.8(6) . . . . ?
Lu C11 C12 Si3 132.8(4) . . . . ?
C10 C11 C12 Lu 45.0(7) . . . . ?
C23 Si3 C12 C11 -7.4(7) . . . . ?
C25 Si3 C12 C11 -130.9(6) . . . . ?
C24 Si3 C12 C11 112.2(5) . . . . ?
C23 Si3 C12 C13 172.3(6) . . . . ?
C25 Si3 C12 C13 48.8(6) . . . . ?
C24 Si3 C12 C13 -68.2(5) . . . . ?
C23 Si3 C12 Lu 85.0(6) . . . . ?
C25 Si3 C12 Lu -38.5(6) . . . . ?
C24 Si3 C12 Lu -155.5(4) . . . . ?
C10 Lu C12 C11 -17.5(3) . . . . ?
C2 Lu C12 C11 134.7(3) . . . . ?
C8 Lu C12 C11 -175.8(3) . . . . ?
C3 Lu C12 C11 103.1(4) . . . . ?
C9 Lu C12 C11 -40.9(3) . . . . ?
C7 Lu C12 C11 -143.8(13) . . . . ?
C13 Lu C12 C11 -144.6(5) . . . . ?
C16 Lu C12 C11 -71.6(4) . . . . ?
C14 Lu C12 C11 -126.0(4) . . . . ?
C1 Lu C12 C11 162.3(3) . . . . ?
C15 Lu C12 C11 -101.8(4) . . . . ?
C10 Lu C12 C13 127.1(4) . . . . ?
C2 Lu C12 C13 -80.7(3) . . . . ?
C8 Lu C12 C13 -31.2(5) . . . . ?
C3 Lu C12 C13 -112.3(3) . . . . ?
C9 Lu C12 C13 103.7(3) . . . . ?
C11 Lu C12 C13 144.6(5) . . . . ?
C7 Lu C12 C13 0.8(15) . . . . ?
C16 Lu C12 C13 72.9(4) . . . . ?
C14 Lu C12 C13 18.6(3) . . . . ?
C1 Lu C12 C13 -53.1(4) . . . . ?
C15 Lu C12 C13 42.8(3) . . . . ?
C10 Lu C12 Si3 -128.8(5) . . . . ?
C2 Lu C12 Si3 23.4(4) . . . . ?
C8 Lu C12 Si3 72.9(5) . . . . ?
C3 Lu C12 Si3 -8.2(4) . . . . ?
C9 Lu C12 Si3 -152.2(4) . . . . ?
C11 Lu C12 Si3 -111.3(6) . . . . ?
C7 Lu C12 Si3 104.9(14) . . . . ?
C13 Lu C12 Si3 104.1(5) . . . . ?
C16 Lu C12 Si3 177.0(4) . . . . ?
C14 Lu C12 Si3 122.7(5) . . . . ?
C1 Lu C12 Si3 51.0(4) . . . . ?
C15 Lu C12 Si3 146.9(4) . . . . ?
C11 C12 C13 C14 -2.3(11) . . . . ?
Si3 C12 C13 C14 178.2(6) . . . . ?
Lu C12 C13 C14 -49.0(7) . . . . ?
C11 C12 C13 Lu 46.7(6) . . . . ?
Si3 C12 C13 Lu -132.9(3) . . . . ?
C10 Lu C13 C14 103.0(4) . . . . ?
C2 Lu C13 C14 -110.3(4) . . . . ?
C8 Lu C13 C14 -52.5(4) . . . . ?
C3 Lu C13 C14 -140.1(3) . . . . ?
C9 Lu C13 C14 72.7(4) . . . . ?
C11 Lu C13 C14 127.1(4) . . . . ?
C7 Lu C13 C14 -32.2(5) . . . . ?
C16 Lu C13 C14 42.7(4) . . . . ?
C1 Lu C13 C14 -78.7(4) . . . . ?
C15 Lu C13 C14 18.8(3) . . . . ?
C10 Lu C13 C12 -44.6(3) . . . . ?
C2 Lu C13 C12 102.1(3) . . . . ?
C8 Lu C13 C12 159.9(3) . . . . ?
C3 Lu C13 C12 72.3(4) . . . . ?
C9 Lu C13 C12 -74.9(3) . . . . ?
C11 Lu C13 C12 -20.5(3) . . . . ?
C7 Lu C13 C12 -179.8(3) . . . . ?
C16 Lu C13 C12 -104.9(4) . . . . ?
C14 Lu C13 C12 -147.6(5) . . . . ?
C1 Lu C13 C12 133.7(3) . . . . ?
C15 Lu C13 C12 -128.8(4) . . . . ?
C12 C13 C14 C15 2.4(12) . . . . ?
Lu C13 C14 C15 -47.0(7) . . . . ?
C12 C13 C14 Lu 49.4(7) . . . . ?
C10 Lu C14 C13 -74.6(4) . . . . ?
C2 Lu C14 C13 73.3(4) . . . . ?
C8 Lu C14 C13 133.5(3) . . . . ?
C3 Lu C14 C13 50.4(4) . . . . ?
C9 Lu C14 C13 -105.8(4) . . . . ?
C11 Lu C14 C13 -44.2(3) . . . . ?
C7 Lu C14 C13 158.7(3) . . . . ?
C16 Lu C14 C13 -129.3(4) . . . . ?
C1 Lu C14 C13 102.5(3) . . . . ?
C15 Lu C14 C13 -147.8(5) . . . . ?
C10 Lu C14 C15 73.2(4) . . . . ?
C2 Lu C14 C15 -138.9(3) . . . . ?
C8 Lu C14 C15 -78.7(4) . . . . ?
C3 Lu C14 C15 -161.8(3) . . . . ?
C9 Lu C14 C15 42.0(3) . . . . ?
C11 Lu C14 C15 103.6(4) . . . . ?
C7 Lu C14 C15 -53.5(4) . . . . ?
C13 Lu C14 C15 147.8(5) . . . . ?
C16 Lu C14 C15 18.5(3) . . . . ?
C1 Lu C14 C15 -109.8(3) . . . . ?
C13 C14 C15 C16 0.8(12) . . . . ?
Lu C14 C15 C16 -46.2(7) . . . . ?
C13 C14 C15 Lu 47.0(7) . . . . ?
C10 Lu C15 C16 44.1(3) . . . . ?
C2 Lu C15 C16 -160.8(3) . . . . ?
C8 Lu C15 C16 -110.2(3) . . . . ?
C3 Lu C15 C16 -175.9(4) . . . . ?
C9 Lu C15 C16 17.9(3) . . . . ?
C11 Lu C15 C16 74.9(3) . . . . ?
C7 Lu C15 C16 -79.3(3) . . . . ?
C13 Lu C15 C16 129.7(4) . . . . ?
C14 Lu C15 C16 148.1(5) . . . . ?
C1 Lu C15 C16 -139.5(3) . . . . ?
C10 Lu C15 C14 -104.1(4) . . . . ?
C2 Lu C15 C14 51.0(4) . . . . ?
C8 Lu C15 C14 101.7(3) . . . . ?
C3 Lu C15 C14 36.0(6) . . . . ?
C9 Lu C15 C14 -130.2(4) . . . . ?
C11 Lu C15 C14 -73.3(3) . . . . ?
C7 Lu C15 C14 132.6(3) . . . . ?
C13 Lu C15 C14 -18.5(3) . . . . ?
C16 Lu C15 C14 -148.1(5) . . . . ?
C1 Lu C15 C14 72.4(3) . . . . ?
C14 C15 C16 C9 0.6(12) . . . . ?
Lu C15 C16 C9 -45.6(7) . . . . ?
C14 C15 C16 Lu 46.2(7) . . . . ?
C10 C9 C16 C15 -4.6(11) . . . . ?
Si4 C9 C16 C15 176.9(6) . . . . ?
Lu C9 C16 C15 45.7(7) . . . . ?
C10 C9 C16 Lu -50.4(6) . . . . ?
Si4 C9 C16 Lu 131.1(3) . . . . ?
C10 Lu C16 C15 -127.2(4) . . . . ?
C2 Lu C16 C15 35.9(5) . . . . ?
C8 Lu C16 C15 71.3(4) . . . . ?
C3 Lu C16 C15 163.7(16) . . . . ?
C9 Lu C16 C15 -149.2(5) . . . . ?
C11 Lu C16 C15 -102.3(3) . . . . ?
C7 Lu C16 C15 100.9(4) . . . . ?
C13 Lu C16 C15 -42.1(3) . . . . ?
C14 Lu C16 C15 -18.5(3) . . . . ?
C1 Lu C16 C15 49.0(4) . . . . ?
C10 Lu C16 C9 21.9(3) . . . . ?
C2 Lu C16 C9 -174.9(3) . . . . ?
C8 Lu C16 C9 -139.5(3) . . . . ?
C3 Lu C16 C9 -47.1(18) . . . . ?
C11 Lu C16 C9 46.9(3) . . . . ?
C7 Lu C16 C9 -109.9(3) . . . . ?
C13 Lu C16 C9 107.0(3) . . . . ?
C14 Lu C16 C9 130.7(4) . . . . ?
C1 Lu C16 C9 -161.9(3) . . . . ?
C15 Lu C16 C9 149.2(5) . . . . ?
O1 C30 C31 O2 -51.2(10) . . . . ?
O3 C34 C35 O4 -47.2(14) . . . . ?
O5 C38 C39 O6 52.0(9) . . . . ?
C31 C30 O1 C29 -167.2(10) . . . . ?
C31 C30 O1 Li 33.1(10) . . . . ?
C30 C31 O2 C32 -177.2(8) . . . . ?
C30 C31 O2 Li 43.8(9) . . . . ?
C35 C34 O3 C33 175.4(10) . . . . ?
C35 C34 O3 Li 27.0(13) . . . . ?
C34 C35 O4 C36 -168.8(10) . . . . ?
C34 C35 O4 Li 42.6(12) . . . . ?
C39 C38 O5 C37 168.0(7) . . . . ?
C39 C38 O5 Li -43.0(8) . . . . ?
C38 C39 O6 C40 172.7(7) . . . . ?
C38 C39 O6 Li -37.4(9) . . . . ?
C29 O1 Li O3 -73.2(12) . . . . ?
C30 O1 Li O3 82.4(7) . . . . ?
C29 O1 Li O4 6.8(12) . . . . ?
C30 O1 Li O4 162.5(6) . . . . ?
C29 O1 Li O2 -163.9(10) . . . . ?
C30 O1 Li O2 -8.2(7) . . . . ?
C29 O1 Li O6 101.9(11) . . . . ?
C30 O1 Li O6 -102.4(7) . . . . ?
C29 O1 Li O5 106(3) . . . . ?
C30 O1 Li O5 -99(3) . . . . ?
C34 O3 Li O1 89.6(8) . . . . ?
C33 O3 Li O1 -55.0(10) . . . . ?
C34 O3 Li O4 -1.9(8) . . . . ?
C33 O3 Li O4 -146.6(9) . . . . ?
C34 O3 Li O2 170.0(7) . . . . ?
C33 O3 Li O2 25.3(10) . . . . ?
C34 O3 Li O6 -72(3) . . . . ?
C33 O3 Li O6 143(2) . . . . ?
C34 O3 Li O5 -90.1(8) . . . . ?
C33 O3 Li O5 125.2(9) . . . . ?
C36 O4 Li O1 94.2(10) . . . . ?
C35 O4 Li O1 -125.6(8) . . . . ?
C36 O4 Li O3 -161.8(9) . . . . ?
C35 O4 Li O3 -21.6(8) . . . . ?
C36 O4 Li O2 151(3) . . . . ?
C35 O4 Li O2 -69(4) . . . . ?
C36 O4 Li O6 3.2(11) . . . . ?
C35 O4 Li O6 143.3(7) . . . . ?
C36 O4 Li O5 -70.4(10) . . . . ?
C35 O4 Li O5 69.8(8) . . . . ?
C32 O2 Li O1 -155.6(7) . . . . ?
C31 O2 Li O1 -20.7(8) . . . . ?
C32 O2 Li O3 100.2(8) . . . . ?
C31 O2 Li O3 -124.9(7) . . . . ?
C32 O2 Li O4 147(3) . . . . ?
C31 O2 Li O4 -79(4) . . . . ?
C32 O2 Li O6 -65.7(8) . . . . ?
C31 O2 Li O6 69.2(8) . . . . ?
C32 O2 Li O5 8.6(9) . . . . ?
C31 O2 Li O5 143.5(7) . . . . ?
C39 O6 Li O1 -169.4(6) . . . . ?
C40 O6 Li O1 -23.6(8) . . . . ?
C39 O6 Li O3 -7(3) . . . . ?
C40 O6 Li O3 139(2) . . . . ?
C39 O6 Li O4 -75.2(7) . . . . ?
C40 O6 Li O4 70.6(8) . . . . ?
C39 O6 Li O2 110.7(7) . . . . ?
C40 O6 Li O2 -103.5(7) . . . . ?
C39 O6 Li O5 11.7(7) . . . . ?
C40 O6 Li O5 157.5(6) . . . . ?
C38 O5 Li O1 15(3) . . . . ?
C37 O5 Li O1 159(2) . . . . ?
C38 O5 Li O3 -166.4(6) . . . . ?
C37 O5 Li O3 -22.2(9) . . . . ?
C38 O5 Li O4 114.3(6) . . . . ?
C37 O5 Li O4 -101.5(8) . . . . ?
C38 O5 Li O2 -73.1(7) . . . . ?
C37 O5 Li O2 71.1(9) . . . . ?
C38 O5 Li O6 18.6(7) . . . . ?
C37 O5 Li O6 162.8(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        29.33
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         2.084
_refine_diff_density_min         -1.879
_refine_diff_density_rms         0.149

