#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:05:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178801 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/55/4105598.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4105598
loop_
_publ_author_name
'Volker Lorenz'
'Benjamin M. Schmiege'
'Cristian G. Hrib'
'Joseph W. Ziller'
'Anja Edelmann'
'Steffen Blaurock'
'William J. Evans'
'Frank T. Edelmann'
_publ_section_title
;
 Unprecedented Bending and Rearrangement of f-Element Sandwich Complexes
 Induced by Superbulky Cyclooctatetraenide Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1257
_journal_page_last               1259
_journal_paper_doi               10.1021/ja109604t
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C88 H72 Ce Si4'
_chemical_formula_weight         1381.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3200(10)
_cell_length_b                   17.329(2)
_cell_length_c                   16.4549(10)
_cell_measurement_reflns_used    457
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.35
_cell_volume                     3515.9(7)
_computing_cell_refinement       'Stoe CELL'
_computing_data_collection       'Stoe EXPOSE'
_computing_data_reduction        'Stoe INTEGRATE'
_computing_molecular_graphics    'Bruker SHELXTL PLUS'
_computing_publication_material  'Bruker SHELXTL PLUS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS 1'
_diffrn_measurement_method       Phi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33993
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.698
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.698
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0282P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                4653
_reflns_number_total             8531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109604t_si_005.cif
_cod_data_source_block           ip1_346a
_cod_original_cell_volume        3515.8(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4105598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ce1 Ce 0.5000 0.0000 0.0000 0.03517(6) Uani 1 2 d S
Si1 Si 0.45806(6) -0.03204(4) -0.26977(4) 0.03786(17) Uani 1 1 d .
Si2 Si 0.80933(6) 0.11296(4) 0.11634(4) 0.03904(17) Uani 1 1 d .
C1 C 0.42012(18) 0.01290(16) -0.18014(14) 0.0357(6) Uani 1 1 d .
C2 C 0.4722(2) 0.08357(16) -0.14656(16) 0.0411(6) Uani 1 1 d .
H2 H 0.528(2) 0.0974(15) -0.1695(16) 0.044(7) Uiso 1 1 d .
C3 C 0.4705(2) 0.13768(17) -0.08307(17) 0.0437(7) Uani 1 1 d .
H3 H 0.524(2) 0.1780(15) -0.0731(16) 0.040(7) Uiso 1 1 d .
C4 C 0.4157(2) 0.14297(18) -0.02625(18) 0.0454(7) Uani 1 1 d .
H4 H 0.438(2) 0.1800(16) 0.0097(18) 0.046(8) Uiso 1 1 d .
C5 C 0.3386(2) 0.09835(16) -0.00914(17) 0.0416(6) Uani 1 1 d .
H5 H 0.3186(18) 0.1173(14) 0.0361(16) 0.033(7) Uiso 1 1 d .
C6 C 0.2871(2) 0.02766(16) -0.03907(17) 0.0397(6) Uani 1 1 d .
H6 H 0.2425(19) 0.0117(16) -0.0088(15) 0.045(7) Uiso 1 1 d .
C7 C 0.71131(19) 0.02992(15) 0.10056(15) 0.0370(6) Uani 1 1 d .
C8 C 0.6536(2) 0.03298(16) 0.15744(15) 0.0366(6) Uani 1 1 d .
H8 H 0.6661(18) 0.0844(14) 0.1870(15) 0.031(6) Uiso 1 1 d .
C9 C 0.5689(2) -0.10569(19) -0.22581(16) 0.0479(7) Uani 1 1 d .
C10 C 0.6766(3) -0.0911(4) -0.2087(2) 0.0905(15) Uani 1 1 d .
H10 H 0.695(2) -0.0436(16) -0.2145(19) 0.041(10) Uiso 1 1 d .
C11 C 0.7561(4) -0.1499(5) -0.1782(3) 0.141(3) Uani 1 1 d .
H11 H 0.8290 -0.1396 -0.1686 0.170 Uiso 1 1 calc R
C12 C 0.7251(6) -0.2210(5) -0.1633(3) 0.148(4) Uani 1 1 d .
H12 H 0.7774 -0.2602 -0.1426 0.178 Uiso 1 1 calc R
C13 C 0.6247(5) -0.2364(3) -0.1771(2) 0.1066(19) Uani 1 1 d .
H13 H 0.6057 -0.2864 -0.1657 0.128 Uiso 1 1 calc R
C14 C 0.5463(3) -0.1814(2) -0.2076(2) 0.0654(10) Uani 1 1 d .
H14 H 0.475(3) -0.1924(19) -0.218(2) 0.068(11) Uiso 1 1 d .
C15 C 0.3333(2) -0.08178(16) -0.34989(15) 0.0382(6) Uani 1 1 d .
C16 C 0.2325(2) -0.0472(2) -0.3729(2) 0.0536(8) Uani 1 1 d .
H16 H 0.2262(18) -0.0109(18) -0.3466(15) 0.037(7) Uiso 1 1 d .
C17 C 0.1399(3) -0.0793(2) -0.4345(2) 0.0636(9) Uani 1 1 d .
H17 H 0.079(2) -0.0575(17) -0.4432(17) 0.046(8) Uiso 1 1 d .
C18 C 0.1482(3) -0.1468(2) -0.4743(2) 0.0621(10) Uani 1 1 d .
H18 H 0.097(3) -0.1657(18) -0.507(2) 0.059(10) Uiso 1 1 d .
C19 C 0.2457(3) -0.1816(2) -0.45412(19) 0.0521(8) Uani 1 1 d .
H19 H 0.254(2) -0.2250(18) -0.475(2) 0.059(10) Uiso 1 1 d .
C20 C 0.3374(2) -0.14956(18) -0.39238(17) 0.0426(7) Uani 1 1 d .
H20 H 0.397(2) -0.1691(16) -0.3856(17) 0.044(8) Uiso 1 1 d .
C21 C 0.4954(2) 0.04462(17) -0.33463(16) 0.0433(7) Uani 1 1 d .
C22 C 0.5651(3) 0.0293(2) -0.3780(2) 0.0594(9) Uani 1 1 d .
H22 H 0.603(2) -0.0143(18) -0.364(2) 0.058(11) Uiso 1 1 d .
C23 C 0.5831(3) 0.0825(2) -0.4333(2) 0.0707(10) Uani 1 1 d .
H23 H 0.627(3) 0.0720(19) -0.459(2) 0.076(11) Uiso 1 1 d .
C24 C 0.5303(3) 0.1515(2) -0.4492(2) 0.0648(9) Uani 1 1 d .
H24 H 0.535(2) 0.187(2) -0.488(2) 0.078(11) Uiso 1 1 d .
C25 C 0.4598(3) 0.1686(2) -0.4091(2) 0.0671(10) Uani 1 1 d .
H25 H 0.431(2) 0.2158(19) -0.420(2) 0.061(10) Uiso 1 1 d .
C26 C 0.4433(3) 0.1160(2) -0.3526(2) 0.0576(8) Uani 1 1 d .
H26 H 0.394(2) 0.1320(17) -0.3304(19) 0.062(9) Uiso 1 1 d .
C27 C 0.9367(2) 0.09214(17) 0.21565(17) 0.0435(7) Uani 1 1 d .
C28 C 0.9669(3) 0.0171(2) 0.2438(2) 0.0644(11) Uani 1 1 d .
H28 H 0.930(3) -0.0216(19) 0.216(2) 0.071(12) Uiso 1 1 d .
C29 C 1.0619(3) 0.0018(3) 0.3150(2) 0.0804(10) Uani 1 1 d .
H29 H 1.078(3) -0.043(2) 0.332(2) 0.072(13) Uiso 1 1 d .
C30 C 1.1280(3) 0.0605(3) 0.3587(3) 0.0779(12) Uani 1 1 d .
H30 H 1.185(3) 0.0501(19) 0.401(2) 0.069(10) Uiso 1 1 d .
C31 C 1.1007(3) 0.1355(2) 0.3324(2) 0.0690(10) Uani 1 1 d .
H31 H 1.1459 0.1764 0.3623 0.083 Uiso 1 1 calc R
C32 C 1.0063(2) 0.1497(2) 0.2615(2) 0.0576(8) Uani 1 1 d .
H32 H 0.999(2) 0.1998(18) 0.2460(19) 0.052(9) Uiso 1 1 d .
C33 C 0.7514(2) 0.20690(16) 0.13918(17) 0.0408(6) Uani 1 1 d .
C34 C 0.7593(3) 0.2265(2) 0.2233(2) 0.0491(8) Uani 1 1 d .
H34 H 0.801(2) 0.1932(16) 0.2683(18) 0.041(8) Uiso 1 1 d .
C35 C 0.7150(3) 0.2939(2) 0.2396(3) 0.0595(10) Uani 1 1 d .
H35 H 0.715(3) 0.304(2) 0.287(2) 0.067(12) Uiso 1 1 d .
C36 C 0.6604(3) 0.3427(2) 0.1730(3) 0.0632(9) Uani 1 1 d .
H36 H 0.631(2) 0.3859(18) 0.1822(18) 0.053(9) Uiso 1 1 d .
C37 C 0.6526(3) 0.3256(2) 0.0895(3) 0.0630(10) Uani 1 1 d .
H37 H 0.623(2) 0.3536(18) 0.0491(19) 0.047(10) Uiso 1 1 d .
C38 C 0.6972(2) 0.25938(18) 0.0731(2) 0.0500(7) Uani 1 1 d .
H38 H 0.693(2) 0.2498(16) 0.0188(19) 0.050(9) Uiso 1 1 d .
C39 C 0.8484(2) 0.12249(17) 0.01787(18) 0.0470(7) Uani 1 1 d .
C40 C 0.9538(3) 0.1148(3) 0.0254(2) 0.0748(11) Uani 1 1 d .
H40 H 1.002(2) 0.1019(18) 0.079(2) 0.062(10) Uiso 1 1 d .
C41 C 0.9860(4) 0.1227(3) -0.0448(3) 0.1029(15) Uani 1 1 d .
H41 H 1.0594 0.1174 -0.0366 0.123 Uiso 1 1 calc R
C42 C 0.9112(4) 0.1382(3) -0.1249(3) 0.1050(17) Uani 1 1 d .
H42 H 0.937(3) 0.142(2) -0.170(3) 0.098(12) Uiso 1 1 d .
C43 C 0.8034(4) 0.1436(3) -0.1370(2) 0.0968(14) Uani 1 1 d .
H43 H 0.7507 0.1525 -0.1934 0.116 Uiso 1 1 calc R
C44 C 0.7731(3) 0.1361(2) -0.0662(2) 0.0712(10) Uani 1 1 d .
H44 H 0.700(3) 0.1395(19) -0.074(2) 0.073(11) Uiso 1 1 d .
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C8 Ce1 C8 180.0 3_655 .
C8 Ce1 C4 85.50(8) 3_655 .
C8 Ce1 C4 94.50(8) . .
C8 Ce1 C4 94.50(8) 3_655 3_655
C8 Ce1 C4 85.50(8) . 3_655
C4 Ce1 C4 180.0 . 3_655
C8 Ce1 C5 102.66(8) 3_655 3_655
C8 Ce1 C5 77.34(8) . 3_655
C4 Ce1 C5 149.96(9) . 3_655
C4 Ce1 C5 30.04(9) 3_655 3_655
C8 Ce1 C5 77.34(8) 3_655 .
C8 Ce1 C5 102.66(8) . .
C4 Ce1 C5 30.04(9) . .
C4 Ce1 C5 149.96(9) 3_655 .
C5 Ce1 C5 180.00(12) 3_655 .
C8 Ce1 C6 122.66(8) 3_655 3_655
C8 Ce1 C6 57.34(8) . 3_655
C4 Ce1 C6 122.60(9) . 3_655
C4 Ce1 C6 57.40(9) 3_655 3_655
C5 Ce1 C6 30.01(8) 3_655 3_655
C5 Ce1 C6 149.99(8) . 3_655
C8 Ce1 C6 57.34(8) 3_655 .
C8 Ce1 C6 122.66(8) . .
C4 Ce1 C6 57.40(9) . .
C4 Ce1 C6 122.60(9) 3_655 .
C5 Ce1 C6 149.99(8) 3_655 .
C5 Ce1 C6 30.01(8) . .
C6 Ce1 C6 180.00(11) 3_655 .
C8 Ce1 C3 77.77(8) 3_655 .
C8 Ce1 C3 102.23(8) . .
C4 Ce1 C3 29.89(9) . .
C4 Ce1 C3 150.11(9) 3_655 .
C5 Ce1 C3 123.01(9) 3_655 .
C5 Ce1 C3 56.99(9) . .
C6 Ce1 C3 102.43(9) 3_655 .
C6 Ce1 C3 77.57(9) . .
C8 Ce1 C3 102.23(8) 3_655 3_655
C8 Ce1 C3 77.77(8) . 3_655
C4 Ce1 C3 150.11(9) . 3_655
C4 Ce1 C3 29.89(9) 3_655 3_655
C5 Ce1 C3 56.99(9) 3_655 3_655
C5 Ce1 C3 123.01(9) . 3_655
C6 Ce1 C3 77.57(9) 3_655 3_655
C6 Ce1 C3 102.43(9) . 3_655
C3 Ce1 C3 180.00(12) . 3_655
C8 Ce1 C2 57.24(8) 3_655 .
C8 Ce1 C2 122.76(8) . .
C4 Ce1 C2 57.13(9) . .
C4 Ce1 C2 122.87(9) 3_655 .
C5 Ce1 C2 102.94(9) 3_655 .
C5 Ce1 C2 77.06(9) . .
C6 Ce1 C2 94.81(8) 3_655 .
C6 Ce1 C2 85.19(8) . .
C3 Ce1 C2 30.17(8) . .
C3 Ce1 C2 149.83(8) 3_655 .
C8 Ce1 C2 122.76(8) 3_655 3_655
C8 Ce1 C2 57.24(8) . 3_655
C4 Ce1 C2 122.87(9) . 3_655
C4 Ce1 C2 57.13(9) 3_655 3_655
C5 Ce1 C2 77.06(9) 3_655 3_655
C5 Ce1 C2 102.94(9) . 3_655
C6 Ce1 C2 85.19(8) 3_655 3_655
C6 Ce1 C2 94.81(8) . 3_655
C3 Ce1 C2 149.83(8) . 3_655
C3 Ce1 C2 30.17(8) 3_655 3_655
C2 Ce1 C2 180.00(12) . 3_655
C9 Si1 C21 111.07(13) . .
C9 Si1 C15 108.29(13) . .
C21 Si1 C15 106.07(11) . .
C9 Si1 C1 112.42(11) . .
C21 Si1 C1 110.85(12) . .
C15 Si1 C1 107.84(11) . .
C39 Si2 C27 108.04(12) . .
C39 Si2 C7 110.40(12) . .
C27 Si2 C7 108.66(12) . .
C39 Si2 C33 111.08(12) . .
C27 Si2 C33 106.93(12) . .
C7 Si2 C33 111.57(11) . .
C2 C1 C8 132.0(2) . 3_655
C2 C1 Si1 115.07(18) . .
C8 C1 Si1 112.90(19) 3_655 .
C2 C1 Ce1 73.55(14) . .
C8 C1 Ce1 72.26(13) 3_655 .
Si1 C1 Ce1 134.05(11) . .
C3 C2 C1 136.3(3) . .
C3 C2 Ce1 74.44(16) . .
C1 C2 Ce1 76.51(15) . .
C4 C3 C2 134.6(3) . .
C4 C3 Ce1 74.38(17) . .
C2 C3 Ce1 75.40(16) . .
C3 C4 C5 135.4(3) . .
C3 C4 Ce1 75.72(17) . .
C5 C4 Ce1 75.62(17) . .
C4 C5 C6 135.5(3) . .
C4 C5 Ce1 74.34(17) . .
C6 C5 Ce1 75.00(16) . .
C5 C6 C7 136.5(3) . 3_655
C5 C6 Ce1 74.99(15) . .
C7 C6 Ce1 75.46(14) 3_655 .
C8 C7 C6 130.6(2) . 3_655
C8 C7 Si2 113.48(19) . .
C6 C7 Si2 115.73(19) 3_655 .
C8 C7 Ce1 73.42(14) . .
C6 C7 Ce1 74.04(14) 3_655 .
Si2 C7 Ce1 136.81(12) . .
C7 C8 C1 139.0(3) . 3_655
C7 C8 Ce1 76.17(14) . .
C1 C8 Ce1 77.53(13) 3_655 .
C10 C9 C14 114.8(4) . .
C10 C9 Si1 124.1(3) . .
C14 C9 Si1 121.1(2) . .
C9 C10 C11 121.4(5) . .
C12 C11 C10 118.7(5) . .
C13 C12 C11 121.5(6) . .
C12 C13 C14 121.1(6) . .
C13 C14 C9 122.4(5) . .
C20 C15 C16 116.7(3) . .
C20 C15 Si1 123.3(2) . .
C16 C15 Si1 119.8(2) . .
C17 C16 C15 122.0(3) . .
C18 C17 C16 119.0(3) . .
C19 C18 C17 120.5(3) . .
C18 C19 C20 120.1(3) . .
C19 C20 C15 121.6(3) . .
C22 C21 C26 115.8(3) . .
C22 C21 Si1 121.7(3) . .
C26 C21 Si1 121.9(2) . .
C23 C22 C21 121.7(4) . .
C24 C23 C22 120.5(4) . .
C23 C24 C25 119.8(3) . .
C24 C25 C26 119.7(4) . .
C25 C26 C21 122.5(3) . .
C32 C27 C28 116.5(3) . .
C32 C27 Si2 122.2(2) . .
C28 C27 Si2 121.3(2) . .
C29 C28 C27 121.2(4) . .
C30 C29 C28 120.4(5) . .
C29 C30 C31 119.9(4) . .
C30 C31 C32 119.0(3) . .
C31 C32 C27 123.0(4) . .
C34 C33 C38 116.1(3) . .
C34 C33 Si2 121.5(2) . .
C38 C33 Si2 122.3(2) . .
C35 C34 C33 121.6(4) . .
C36 C35 C34 120.5(4) . .
C35 C36 C37 119.2(4) . .
C38 C37 C36 120.5(4) . .
C37 C38 C33 122.0(3) . .
C40 C39 C44 115.9(3) . .
C40 C39 Si2 121.4(2) . .
C44 C39 Si2 122.7(2) . .
C39 C40 C41 123.1(4) . .
C42 C41 C40 119.3(4) . .
C41 C42 C43 120.1(4) . .
C42 C43 C44 119.6(4) . .
C43 C44 C39 121.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 C8 2.686(2) 3_655
Ce1 C8 2.686(2) .
Ce1 C4 2.687(3) .
Ce1 C4 2.687(3) 3_655
Ce1 C5 2.703(3) 3_655
Ce1 C5 2.703(3) .
Ce1 C6 2.703(3) 3_655
Ce1 C6 2.703(3) .
Ce1 C3 2.704(3) .
Ce1 C3 2.704(3) 3_655
Ce1 C2 2.716(3) .
Ce1 C2 2.716(3) 3_655
Si1 C9 1.877(3) .
Si1 C21 1.885(3) .
Si1 C15 1.893(3) .
Si1 C1 1.898(2) .
Si2 C39 1.887(3) .
Si2 C27 1.892(3) .
Si2 C7 1.894(3) .
Si2 C33 1.899(3) .
C1 C2 1.413(4) .
C1 C8 1.419(3) 3_655
C2 C3 1.410(4) .
C3 C4 1.390(4) .
C4 C5 1.397(4) .
C5 C6 1.399(4) .
C6 C7 1.427(3) 3_655
C7 C8 1.419(3) .
C7 C6 1.427(3) 3_655
C8 C1 1.419(3) 3_655
C9 C10 1.377(5) .
C9 C14 1.403(5) .
C10 C11 1.418(8) .
C11 C12 1.352(9) .
C12 C13 1.296(8) .
C13 C14 1.363(5) .
C15 C20 1.378(4) .
C15 C16 1.386(4) .
C16 C17 1.383(4) .
C17 C18 1.364(5) .
C18 C19 1.355(5) .
C19 C20 1.377(4) .
C21 C22 1.393(4) .
C21 C26 1.394(4) .
C22 C23 1.380(5) .
C23 C24 1.360(5) .
C24 C25 1.367(5) .
C25 C26 1.378(4) .
C27 C32 1.377(4) .
C27 C28 1.387(4) .
C28 C29 1.386(5) .
C29 C30 1.359(6) .
C30 C31 1.374(5) .
C31 C32 1.376(4) .
C33 C34 1.390(4) .
C33 C38 1.392(4) .
C34 C35 1.380(5) .
C35 C36 1.358(5) .
C36 C37 1.370(5) .
C37 C38 1.365(5) .
C39 C40 1.368(4) .
C39 C44 1.387(4) .
C40 C41 1.382(5) .
C41 C42 1.345(6) .
C42 C43 1.376(6) .
C43 C44 1.376(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_4
C9 Si1 C1 C2 95.4(2) . .
C21 Si1 C1 C2 -29.6(2) . .
C15 Si1 C1 C2 -145.31(18) . .
C9 Si1 C1 C8 -82.7(2) . 3_655
C21 Si1 C1 C8 152.36(18) . 3_655
C15 Si1 C1 C8 36.7(2) . 3_655
C9 Si1 C1 Ce1 4.4(2) . .
C21 Si1 C1 Ce1 -120.60(17) . .
C15 Si1 C1 Ce1 123.69(16) . .
C8 Ce1 C1 C2 145.8(2) 3_655 .
C8 Ce1 C1 C2 -34.2(2) . .
C4 Ce1 C1 C2 43.10(16) . .
C4 Ce1 C1 C2 -136.90(16) 3_655 .
C5 Ce1 C1 C2 -107.45(16) 3_655 .
C5 Ce1 C1 C2 72.55(16) . .
C6 Ce1 C1 C2 -78.00(16) 3_655 .
C6 Ce1 C1 C2 102.00(16) . .
C3 Ce1 C1 C2 18.98(15) . .
C3 Ce1 C1 C2 -161.02(15) 3_655 .
C2 Ce1 C1 C2 180.0 3_655 .
C8 Ce1 C1 C8 180.0 . 3_655
C4 Ce1 C1 C8 -102.69(16) . 3_655
C4 Ce1 C1 C8 77.31(16) 3_655 3_655
C5 Ce1 C1 C8 106.76(16) 3_655 3_655
C5 Ce1 C1 C8 -73.24(16) . 3_655
C6 Ce1 C1 C8 136.21(16) 3_655 3_655
C6 Ce1 C1 C8 -43.79(16) . 3_655
C3 Ce1 C1 C8 -126.81(18) . 3_655
C3 Ce1 C1 C8 53.19(18) 3_655 3_655
C2 Ce1 C1 C8 -145.8(2) . 3_655
C2 Ce1 C1 C8 34.2(2) 3_655 3_655
C8 Ce1 C1 Si1 -105.0(2) 3_655 .
C8 Ce1 C1 Si1 75.0(2) . .
C4 Ce1 C1 Si1 152.31(18) . .
C4 Ce1 C1 Si1 -27.69(18) 3_655 .
C5 Ce1 C1 Si1 1.76(18) 3_655 .
C5 Ce1 C1 Si1 -178.24(18) . .
C6 Ce1 C1 Si1 31.21(18) 3_655 .
C6 Ce1 C1 Si1 -148.79(18) . .
C3 Ce1 C1 Si1 128.19(19) . .
C3 Ce1 C1 Si1 -51.81(19) 3_655 .
C2 Ce1 C1 Si1 109.2(2) . .
C2 Ce1 C1 Si1 -70.8(2) 3_655 .
C8 C1 C2 C3 -3.4(5) 3_655 .
Si1 C1 C2 C3 179.1(3) . .
Ce1 C1 C2 C3 -49.5(3) . .
C8 C1 C2 Ce1 46.1(3) 3_655 .
Si1 C1 C2 Ce1 -131.47(14) . .
C8 Ce1 C2 C3 127.30(19) 3_655 .
C8 Ce1 C2 C3 -52.70(19) . .
C4 Ce1 C2 C3 19.55(16) . .
C4 Ce1 C2 C3 -160.45(16) 3_655 .
C5 Ce1 C2 C3 -135.83(16) 3_655 .
C5 Ce1 C2 C3 44.17(16) . .
C6 Ce1 C2 C3 -106.56(17) 3_655 .
C6 Ce1 C2 C3 73.44(17) . .
C3 Ce1 C2 C3 180.0 3_655 .
C2 Ce1 C2 C3 56(82) 3_655 .
C8 Ce1 C2 C1 -19.66(14) 3_655 .
C8 Ce1 C2 C1 160.34(14) . .
C4 Ce1 C2 C1 -127.40(18) . .
C4 Ce1 C2 C1 52.60(18) 3_655 .
C5 Ce1 C2 C1 77.21(16) 3_655 .
C5 Ce1 C2 C1 -102.79(16) . .
C6 Ce1 C2 C1 106.48(15) 3_655 .
C6 Ce1 C2 C1 -73.52(15) . .
C3 Ce1 C2 C1 -147.0(2) . .
C3 Ce1 C2 C1 33.0(2) 3_655 .
C2 Ce1 C2 C1 -91(82) 3_655 .
C1 C2 C3 C4 0.4(6) . .
Ce1 C2 C3 C4 -49.7(3) . .
C1 C2 C3 Ce1 50.1(3) . .
C8 Ce1 C3 C4 102.47(17) 3_655 .
C8 Ce1 C3 C4 -77.53(17) . .
C4 Ce1 C3 C4 180.0 3_655 .
C5 Ce1 C3 C4 -160.25(16) 3_655 .
C5 Ce1 C3 C4 19.75(16) . .
C6 Ce1 C3 C4 -136.36(16) 3_655 .
C6 Ce1 C3 C4 43.64(16) . .
C3 Ce1 C3 C4 3(75) 3_655 .
C2 Ce1 C3 C4 145.7(3) . .
C2 Ce1 C3 C4 -34.3(3) 3_655 .
C8 Ce1 C3 C2 -43.19(16) 3_655 .
C8 Ce1 C3 C2 136.81(16) . .
C4 Ce1 C3 C2 -145.7(3) . .
C4 Ce1 C3 C2 34.3(3) 3_655 .
C5 Ce1 C3 C2 54.08(18) 3_655 .
C5 Ce1 C3 C2 -125.92(18) . .
C6 Ce1 C3 C2 77.98(17) 3_655 .
C6 Ce1 C3 C2 -102.02(17) . .
C3 Ce1 C3 C2 -143(75) 3_655 .
C2 Ce1 C3 C2 180.0 3_655 .
C2 C3 C4 C5 -1.4(6) . .
Ce1 C3 C4 C5 -51.4(3) . .
C2 C3 C4 Ce1 50.0(3) . .
C8 Ce1 C4 C3 -73.18(16) 3_655 .
C8 Ce1 C4 C3 106.82(16) . .
C4 Ce1 C4 C3 -165(42) 3_655 .
C5 Ce1 C4 C3 34.5(3) 3_655 .
C5 Ce1 C4 C3 -145.5(3) . .
C6 Ce1 C4 C3 53.14(19) 3_655 .
C6 Ce1 C4 C3 -126.86(19) . .
C3 Ce1 C4 C3 180.0 3_655 .
C2 Ce1 C4 C3 -19.72(15) . .
C2 Ce1 C4 C3 160.28(15) 3_655 .
C8 Ce1 C4 C5 72.35(16) 3_655 .
C8 Ce1 C4 C5 -107.65(16) . .
C4 Ce1 C4 C5 -19(42) 3_655 .
C5 Ce1 C4 C5 180.0 3_655 .
C6 Ce1 C4 C5 -161.34(15) 3_655 .
C6 Ce1 C4 C5 18.66(15) . .
C3 Ce1 C4 C5 145.5(3) . .
C3 Ce1 C4 C5 -34.5(3) 3_655 .
C2 Ce1 C4 C5 125.80(19) . .
C2 Ce1 C4 C5 -54.20(19) 3_655 .
C3 C4 C5 C6 3.4(6) . .
Ce1 C4 C5 C6 -48.0(3) . .
C3 C4 C5 Ce1 51.4(3) . .
C8 Ce1 C5 C4 -103.18(17) 3_655 .
C8 Ce1 C5 C4 76.82(17) . .
C4 Ce1 C5 C4 180.0 3_655 .
C5 Ce1 C5 C4 151(100) 3_655 .
C6 Ce1 C5 C4 32.6(3) 3_655 .
C6 Ce1 C5 C4 -147.4(3) . .
C3 Ce1 C5 C4 -19.66(15) . .
C3 Ce1 C5 C4 160.34(15) 3_655 .
C2 Ce1 C5 C4 -44.34(16) . .
C2 Ce1 C5 C4 135.66(16) 3_655 .
C8 Ce1 C5 C6 44.20(16) 3_655 .
C8 Ce1 C5 C6 -135.80(16) . .
C4 Ce1 C5 C6 147.4(3) . .
C4 Ce1 C5 C6 -32.6(3) 3_655 .
C5 Ce1 C5 C6 -61(100) 3_655 .
C6 Ce1 C5 C6 180.0 3_655 .
C3 Ce1 C5 C6 127.72(18) . .
C3 Ce1 C5 C6 -52.28(18) 3_655 .
C2 Ce1 C5 C6 103.04(16) . .
C2 Ce1 C5 C6 -76.96(16) 3_655 .
C4 C5 C6 C7 -0.9(6) . 3_655
Ce1 C5 C6 C7 -48.7(3) . 3_655
C4 C5 C6 Ce1 47.8(3) . .
C8 Ce1 C6 C5 -126.10(19) 3_655 .
C8 Ce1 C6 C5 53.90(19) . .
C4 Ce1 C6 C5 -18.68(15) . .
C4 Ce1 C6 C5 161.32(15) 3_655 .
C5 Ce1 C6 C5 180.0 3_655 .
C6 Ce1 C6 C5 97(35) 3_655 .
C3 Ce1 C6 C5 -42.78(16) . .
C3 Ce1 C6 C5 137.22(16) 3_655 .
C2 Ce1 C6 C5 -72.33(16) . .
C2 Ce1 C6 C5 107.67(16) 3_655 .
C8 Ce1 C6 C7 21.56(14) 3_655 3_655
C8 Ce1 C6 C7 -158.44(14) . 3_655
C4 Ce1 C6 C7 128.98(18) . 3_655
C4 Ce1 C6 C7 -51.02(18) 3_655 3_655
C5 Ce1 C6 C7 -32.3(2) 3_655 3_655
C5 Ce1 C6 C7 147.7(2) . 3_655
C6 Ce1 C6 C7 -116(35) 3_655 3_655
C3 Ce1 C6 C7 104.88(16) . 3_655
C3 Ce1 C6 C7 -75.12(16) 3_655 3_655
C2 Ce1 C6 C7 75.33(15) . 3_655
C2 Ce1 C6 C7 -104.67(15) 3_655 3_655
C39 Si2 C7 C8 -162.15(18) . .
C27 Si2 C7 C8 79.5(2) . .
C33 Si2 C7 C8 -38.1(2) . .
C39 Si2 C7 C6 22.2(2) . 3_655
C27 Si2 C7 C6 -96.1(2) . 3_655
C33 Si2 C7 C6 146.22(18) . 3_655
C39 Si2 C7 Ce1 -71.7(2) . .
C27 Si2 C7 Ce1 170.00(16) . .
C33 Si2 C7 Ce1 52.4(2) . .
C8 Ce1 C7 C8 180.0 3_655 .
C4 Ce1 C7 C8 79.56(17) . .
C4 Ce1 C7 C8 -100.44(17) 3_655 .
C5 Ce1 C7 C8 -123.92(18) 3_655 .
C5 Ce1 C7 C8 56.08(18) . .
C6 Ce1 C7 C8 -142.3(2) 3_655 .
C6 Ce1 C7 C8 37.7(2) . .
C3 Ce1 C7 C8 108.65(16) . .
C3 Ce1 C7 C8 -71.35(16) 3_655 .
C2 Ce1 C7 C8 137.95(16) . .
C2 Ce1 C7 C8 -42.05(16) 3_655 .
C8 Ce1 C7 C6 -37.7(2) 3_655 3_655
C8 Ce1 C7 C6 142.3(2) . 3_655
C4 Ce1 C7 C6 -138.11(16) . 3_655
C4 Ce1 C7 C6 41.89(16) 3_655 3_655
C5 Ce1 C7 C6 18.41(15) 3_655 3_655
C5 Ce1 C7 C6 -161.59(15) . 3_655
C6 Ce1 C7 C6 180.0 . 3_655
C3 Ce1 C7 C6 -109.02(16) . 3_655
C3 Ce1 C7 C6 70.98(16) 3_655 3_655
C2 Ce1 C7 C6 -79.72(16) . 3_655
C2 Ce1 C7 C6 100.28(16) 3_655 3_655
C8 Ce1 C7 Si2 73.1(2) 3_655 .
C8 Ce1 C7 Si2 -106.9(2) . .
C4 Ce1 C7 Si2 -27.31(19) . .
C4 Ce1 C7 Si2 152.69(19) 3_655 .
C5 Ce1 C7 Si2 129.2(2) 3_655 .
C5 Ce1 C7 Si2 -50.8(2) . .
C6 Ce1 C7 Si2 110.8(2) 3_655 .
C6 Ce1 C7 Si2 -69.2(2) . .
C3 Ce1 C7 Si2 1.78(18) . .
C3 Ce1 C7 Si2 -178.22(18) 3_655 .
C2 Ce1 C7 Si2 31.08(19) . .
C2 Ce1 C7 Si2 -148.92(19) 3_655 .
C6 C7 C8 C1 0.9(5) 3_655 3_655
Si2 C7 C8 C1 -174.0(3) . 3_655
Ce1 C7 C8 C1 51.6(3) . 3_655
C6 C7 C8 Ce1 -50.7(3) 3_655 .
Si2 C7 C8 Ce1 134.43(14) . .
C8 Ce1 C8 C7 158(3) 3_655 .
C4 Ce1 C8 C7 -104.65(16) . .
C4 Ce1 C8 C7 75.35(16) 3_655 .
C5 Ce1 C8 C7 46.08(16) 3_655 .
C5 Ce1 C8 C7 -133.92(16) . .
C6 Ce1 C8 C7 21.62(15) 3_655 .
C6 Ce1 C8 C7 -158.38(15) . .
C3 Ce1 C8 C7 -75.43(16) . .
C3 Ce1 C8 C7 104.57(16) 3_655 .
C2 Ce1 C8 C7 -51.29(18) . .
C2 Ce1 C8 C7 128.71(18) 3_655 .
C8 Ce1 C8 C1 10(2) 3_655 3_655
C4 Ce1 C8 C1 107.15(16) . 3_655
C4 Ce1 C8 C1 -72.85(16) 3_655 3_655
C5 Ce1 C8 C1 -102.12(16) 3_655 3_655
C5 Ce1 C8 C1 77.88(16) . 3_655
C6 Ce1 C8 C1 -126.58(18) 3_655 3_655
C6 Ce1 C8 C1 53.42(18) . 3_655
C3 Ce1 C8 C1 136.37(16) . 3_655
C3 Ce1 C8 C1 -43.63(16) 3_655 3_655
C2 Ce1 C8 C1 160.51(15) . 3_655
C2 Ce1 C8 C1 -19.49(15) 3_655 3_655
C21 Si1 C9 C10 26.2(3) . .
C15 Si1 C9 C10 142.3(3) . .
C1 Si1 C9 C10 -98.6(3) . .
C21 Si1 C9 C14 -153.9(2) . .
C15 Si1 C9 C14 -37.8(3) . .
C1 Si1 C9 C14 81.2(3) . .
C14 C9 C10 C11 2.3(5) . .
Si1 C9 C10 C11 -177.9(3) . .
C9 C10 C11 C12 -2.1(8) . .
C10 C11 C12 C13 0.7(9) . .
C11 C12 C13 C14 0.4(8) . .
C12 C13 C14 C9 -0.1(6) . .
C10 C9 C14 C13 -1.2(5) . .
Si1 C9 C14 C13 178.9(2) . .
C9 Si1 C15 C20 -22.7(3) . .
C21 Si1 C15 C20 96.6(2) . .
C1 Si1 C15 C20 -144.6(2) . .
C9 Si1 C15 C16 161.8(2) . .
C21 Si1 C15 C16 -78.9(3) . .
C1 Si1 C15 C16 39.9(3) . .
C20 C15 C16 C17 0.9(5) . .
Si1 C15 C16 C17 176.6(3) . .
C15 C16 C17 C18 -0.5(5) . .
C16 C17 C18 C19 -0.3(6) . .
C17 C18 C19 C20 0.6(5) . .
C18 C19 C20 C15 -0.3(5) . .
C16 C15 C20 C19 -0.5(4) . .
Si1 C15 C20 C19 -176.1(2) . .
C9 Si1 C21 C22 28.1(3) . .
C15 Si1 C21 C22 -89.3(3) . .
C1 Si1 C21 C22 153.9(2) . .
C9 Si1 C21 C26 -161.4(2) . .
C15 Si1 C21 C26 81.2(3) . .
C1 Si1 C21 C26 -35.6(3) . .
C26 C21 C22 C23 1.6(5) . .
Si1 C21 C22 C23 172.6(3) . .
C21 C22 C23 C24 -1.8(6) . .
C22 C23 C24 C25 0.8(6) . .
C23 C24 C25 C26 0.4(6) . .
C24 C25 C26 C21 -0.5(6) . .
C22 C21 C26 C25 -0.4(5) . .
Si1 C21 C26 C25 -171.5(3) . .
C39 Si2 C27 C32 82.5(3) . .
C7 Si2 C27 C32 -157.7(2) . .
C33 Si2 C27 C32 -37.2(3) . .
C39 Si2 C27 C28 -94.8(3) . .
C7 Si2 C27 C28 25.0(3) . .
C33 Si2 C27 C28 145.5(3) . .
C32 C27 C28 C29 0.6(5) . .
Si2 C27 C28 C29 178.1(3) . .
C27 C28 C29 C30 -0.3(6) . .
C28 C29 C30 C31 0.0(6) . .
C29 C30 C31 C32 -0.1(6) . .
C30 C31 C32 C27 0.5(5) . .
C28 C27 C32 C31 -0.8(5) . .
Si2 C27 C32 C31 -178.2(3) . .
C39 Si2 C33 C34 -152.2(2) . .
C27 Si2 C33 C34 -34.6(3) . .
C7 Si2 C33 C34 84.1(2) . .
C39 Si2 C33 C38 28.9(3) . .
C27 Si2 C33 C38 146.5(2) . .
C7 Si2 C33 C38 -94.8(2) . .
C38 C33 C34 C35 0.5(4) . .
Si2 C33 C34 C35 -178.5(2) . .
C33 C34 C35 C36 1.1(5) . .
C34 C35 C36 C37 -2.0(5) . .
C35 C36 C37 C38 1.4(5) . .
C36 C37 C38 C33 0.3(5) . .
C34 C33 C38 C37 -1.2(4) . .
Si2 C33 C38 C37 177.8(2) . .
C27 Si2 C39 C40 -0.3(3) . .
C7 Si2 C39 C40 -118.9(3) . .
C33 Si2 C39 C40 116.7(3) . .
C27 Si2 C39 C44 178.5(3) . .
C7 Si2 C39 C44 59.8(3) . .
C33 Si2 C39 C44 -64.5(3) . .
C44 C39 C40 C41 2.4(6) . .
Si2 C39 C40 C41 -178.8(4) . .
C39 C40 C41 C42 -0.5(8) . .
C40 C41 C42 C43 -2.0(8) . .
C41 C42 C43 C44 2.5(8) . .
C42 C43 C44 C39 -0.5(7) . .
C40 C39 C44 C43 -1.9(6) . .
Si2 C39 C44 C43 179.3(3) . .
