#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/06/4320650.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_4320650
loop_
_publ_author_name
'William J. Evans'
'Benjamin L. Davis'
'Joseph W. Ziller'
_publ_section_title
;
 Synthesis and Structure of Tris(alkyl- and
 silyl-tetramethylcyclopentadienyl) Complexes of Lanthanum
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6341
_journal_page_last               6348
_journal_paper_doi               10.1021/ic010554i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C43 H71 La Si3'
_chemical_formula_weight         811.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                91.8110(10)
_cell_angle_beta                 98.3940(10)
_cell_angle_gamma                96.1360(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2192(7)
_cell_length_b                   10.2734(7)
_cell_length_c                   20.4975(14)
_cell_measurement_temperature    158(2)
_cell_volume                     2114.3(3)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22521
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.01
_diffrn_standards_decay_%        '< 1.0'
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.7666
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cut_multi-faceted-polyhedra
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.333
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0226
_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)+(0.0325P)²+1.3283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                9502
_reflns_number_total             9905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010554i_4.cif
_cod_data_source_block           bld12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap/geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4320650
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
La1 La 0.336542(9) 0.272902(9) 0.203781(4) 0.01433(4) Uani 1 1 d . . .
Si1 Si 0.61687(5) 0.55256(6) 0.33873(3) 0.02513(11) Uani 1 1 d . . .
Si2 Si 0.62321(5) 0.36038(5) 0.09795(2) 0.01874(10) Uani 1 1 d . . .
Si3 Si 0.03330(5) -0.02312(5) 0.22941(3) 0.02293(11) Uani 1 1 d . . .
C1 C 0.33443(19) 0.53514(18) 0.27525(9) 0.0219(4) Uani 1 1 d . . .
C2 C 0.21323(18) 0.46012(18) 0.28206(9) 0.0219(4) Uani 1 1 d . . .
C3 C 0.24303(18) 0.35783(18) 0.32564(9) 0.0211(3) Uani 1 1 d . . .
C4 C 0.38265(18) 0.36666(18) 0.34316(9) 0.0205(3) Uani 1 1 d . . .
C5 C 0.44286(18) 0.47430(18) 0.30999(9) 0.0204(3) Uani 1 1 d . . .
C6 C 0.3401(3) 0.6753(2) 0.25605(12) 0.0317(4) Uani 1 1 d . . .
C7 C 0.0761(2) 0.5010(3) 0.26294(13) 0.0326(5) Uani 1 1 d . . .
C8 C 0.1392(2) 0.2800(2) 0.35811(12) 0.0301(4) Uani 1 1 d . . .
C9 C 0.4550(2) 0.3000(2) 0.39982(10) 0.0266(4) Uani 1 1 d . . .
C10 C 0.7385(2) 0.4311(3) 0.36331(11) 0.0331(5) Uani 1 1 d . . .
C11 C 0.6948(2) 0.6569(2) 0.27804(13) 0.0350(5) Uani 1 1 d . . .
C12 C 0.6117(3) 0.6641(3) 0.41245(14) 0.0455(6) Uani 1 1 d . . .
C13 C 0.33726(17) 0.25608(18) 0.05656(8) 0.0182(3) Uani 1 1 d . . .
C14 C 0.21196(17) 0.29524(18) 0.06403(9) 0.0197(3) Uani 1 1 d . . .
C15 C 0.23225(18) 0.42474(19) 0.09360(9) 0.0208(3) Uani 1 1 d . . .
C16 C 0.37033(17) 0.46426(18) 0.10548(9) 0.0189(3) Uani 1 1 d . . .
C17 C 0.43835(17) 0.35777(17) 0.08504(8) 0.0169(3) Uani 1 1 d . . .
C18 C 0.3578(2) 0.1474(2) 0.00918(10) 0.0255(4) Uani 1 1 d . . .
C19 C 0.0779(2) 0.2314(2) 0.03070(11) 0.0296(4) Uani 1 1 d . . .
C20 C 0.1221(2) 0.5106(2) 0.09537(12) 0.0319(5) Uani 1 1 d . . .
C21 C 0.4344(2) 0.6028(2) 0.12018(11) 0.0258(4) Uani 1 1 d . . .
C22 C 0.6868(2) 0.2349(2) 0.04607(11) 0.0284(4) Uani 1 1 d . . .
C23 C 0.7161(2) 0.5200(2) 0.08146(12) 0.0297(4) Uani 1 1 d . . .
C24 C 0.6666(2) 0.3270(2) 0.18787(10) 0.0242(4) Uani 1 1 d . . .
C25 C 0.32487(18) 0.02941(17) 0.27973(9) 0.0194(3) Uani 1 1 d . . .
C26 C 0.44575(18) 0.03419(17) 0.25368(9) 0.0202(3) Uani 1 1 d . . .
C27 C 0.41482(18) 0.00820(17) 0.18383(9) 0.0200(3) Uani 1 1 d . . .
C28 C 0.27502(18) -0.00689(17) 0.16719(9) 0.0197(3) Uani 1 1 d . . .
C29 C 0.21592(18) 0.00995(17) 0.22617(9) 0.0192(3) Uani 1 1 d . . .
C30 C 0.3162(2) 0.0093(2) 0.35135(10) 0.0253(4) Uani 1 1 d . . .
C31 C 0.5832(2) 0.0351(2) 0.29257(11) 0.0270(4) Uani 1 1 d . . .
C32 C 0.5147(2) -0.0306(2) 0.14186(11) 0.0267(4) Uani 1 1 d . . .
C33 C 0.1994(2) -0.0615(2) 0.10158(10) 0.0265(4) Uani 1 1 d . . .
C34 C -0.0073(3) -0.0661(3) 0.31314(12) 0.0363(5) Uani 1 1 d . . .
C35 C -0.0521(3) 0.1219(3) 0.20084(17) 0.0446(6) Uani 1 1 d . . .
C36 C -0.0512(3) -0.1662(3) 0.17417(14) 0.0392(5) Uani 1 1 d . . .
C37 C 0.7864(3) 0.1446(3) 0.49920(13) 0.0476(6) Uani 1 1 d . . .
C38 C 0.7124(3) 0.2240(3) 0.52800(13) 0.0510(7) Uani 1 1 d . . .
H38 H 0.6216 0.1945 0.5296 0.061 Uiso 1 1 calc R . .
C39 C 0.7666(3) 0.3525(3) 0.55655(13) 0.0509(7) Uani 1 1 d . . .
H39 H 0.7140 0.4070 0.5774 0.061 Uiso 1 1 calc R . .
C40 C 0.8971(4) 0.3922(4) 0.55217(16) 0.0617(8) Uani 1 1 d . . .
H40 H 0.9363 0.4761 0.5702 0.074 Uiso 1 1 calc R . .
C41 C 0.9734(3) 0.3104(4) 0.52147(17) 0.0632(8) Uani 1 1 d . . .
H41 H 1.0637 0.3394 0.5186 0.076 Uiso 1 1 calc R . .
C42 C 0.9192(3) 0.1900(4) 0.49578(15) 0.0583(8) Uani 1 1 d . . .
H42 H 0.9723 0.1356 0.4751 0.070 Uiso 1 1 calc R . .
C43 C 0.7264(4) 0.0137(3) 0.47273(14) 0.0647(9) Uani 1 1 d . . .
H43A H 0.7927 -0.0311 0.4534 0.097 Uiso 1 1 calc R . .
H43B H 0.6503 0.0222 0.4387 0.097 Uiso 1 1 calc R . .
H43C H 0.6963 -0.0372 0.5085 0.097 Uiso 1 1 calc R . .
H6A H 0.425(3) 0.708(3) 0.2467(14) 0.037(7) Uiso 1 1 d . . .
H6B H 0.319(3) 0.729(3) 0.2933(17) 0.056(9) Uiso 1 1 d . . .
H6C H 0.279(3) 0.691(3) 0.2214(15) 0.046(8) Uiso 1 1 d . . .
H7A H 0.045(3) 0.547(4) 0.2994(18) 0.066(10) Uiso 1 1 d . . .
H7B H 0.071(4) 0.563(4) 0.236(2) 0.077(12) Uiso 1 1 d . . .
H7C H 0.009(4) 0.438(4) 0.248(2) 0.083(13) Uiso 1 1 d . . .
H8A H 0.068(3) 0.326(3) 0.3642(15) 0.046(8) Uiso 1 1 d . . .
H8B H 0.173(3) 0.256(3) 0.4030(16) 0.051(8) Uiso 1 1 d . . .
H8C H 0.103(3) 0.201(3) 0.3369(16) 0.053(9) Uiso 1 1 d . . .
H9A H 0.508(2) 0.365(3) 0.4329(13) 0.030(6) Uiso 1 1 d . . .
H9B H 0.397(3) 0.252(3) 0.4246(13) 0.034(7) Uiso 1 1 d . . .
H9C H 0.521(3) 0.242(3) 0.3895(14) 0.039(7) Uiso 1 1 d . . .
H10A H 0.730(3) 0.358(3) 0.3359(14) 0.037(7) Uiso 1 1 d . . .
H10B H 0.735(3) 0.395(3) 0.4055(16) 0.047(8) Uiso 1 1 d . . .
H10C H 0.828(4) 0.471(3) 0.3661(17) 0.062(10) Uiso 1 1 d . . .
H11A H 0.653(3) 0.724(3) 0.2667(17) 0.058(10) Uiso 1 1 d . . .
H11B H 0.786(3) 0.688(3) 0.3035(16) 0.052(9) Uiso 1 1 d . . .
H11C H 0.702(3) 0.609(3) 0.2406(18) 0.062(10) Uiso 1 1 d . . .
H12A H 0.556(3) 0.728(3) 0.4005(17) 0.058(10) Uiso 1 1 d . . .
H12B H 0.582(4) 0.615(4) 0.4478(18) 0.066(10) Uiso 1 1 d . . .
H12C H 0.697(4) 0.694(4) 0.4304(18) 0.070(11) Uiso 1 1 d . . .
H18A H 0.390(3) 0.182(3) -0.0292(15) 0.043(8) Uiso 1 1 d . . .
H18B H 0.279(3) 0.090(3) -0.0062(13) 0.032(6) Uiso 1 1 d . . .
H18C H 0.420(3) 0.088(3) 0.0290(13) 0.034(7) Uiso 1 1 d . . .
H19A H 0.076(3) 0.141(3) 0.0190(14) 0.036(7) Uiso 1 1 d . . .
H19B H 0.053(4) 0.276(4) -0.0062(19) 0.073(11) Uiso 1 1 d . . .
H19C H 0.012(4) 0.219(4) 0.0591(19) 0.074(11) Uiso 1 1 d . . .
H20A H 0.144(3) 0.586(3) 0.1226(14) 0.034(7) Uiso 1 1 d . . .
H20B H 0.045(3) 0.460(3) 0.1115(16) 0.053(9) Uiso 1 1 d . . .
H20C H 0.088(3) 0.543(3) 0.0541(17) 0.055(9) Uiso 1 1 d . . .
H21A H 0.474(2) 0.632(2) 0.0843(13) 0.026(6) Uiso 1 1 d . . .
H21B H 0.502(3) 0.614(3) 0.1586(14) 0.036(7) Uiso 1 1 d . . .
H21C H 0.368(3) 0.659(3) 0.1271(13) 0.031(6) Uiso 1 1 d . . .
H22A H 0.653(3) 0.147(3) 0.0510(14) 0.042(8) Uiso 1 1 d . . .
H22B H 0.672(3) 0.251(3) 0.0014(16) 0.048(8) Uiso 1 1 d . . .
H22C H 0.783(4) 0.243(3) 0.0597(17) 0.063(10) Uiso 1 1 d . . .
H23A H 0.683(3) 0.542(3) 0.0382(16) 0.045(8) Uiso 1 1 d . . .
H23B H 0.710(3) 0.586(3) 0.1115(16) 0.050(9) Uiso 1 1 d . . .
H23C H 0.811(3) 0.505(3) 0.0859(16) 0.057(9) Uiso 1 1 d . . .
H24A H 0.628(3) 0.386(3) 0.2160(14) 0.038(7) Uiso 1 1 d . . .
H24B H 0.635(3) 0.240(3) 0.1982(13) 0.035(7) Uiso 1 1 d . . .
H24C H 0.760(3) 0.338(3) 0.2050(15) 0.051(8) Uiso 1 1 d . . .
H30A H 0.284(3) -0.079(3) 0.3554(13) 0.034(7) Uiso 1 1 d . . .
H30B H 0.406(3) 0.023(3) 0.3778(14) 0.043(8) Uiso 1 1 d . . .
H30C H 0.259(3) 0.065(3) 0.3695(13) 0.036(7) Uiso 1 1 d . . .
H31A H 0.605(3) 0.104(4) 0.3262(18) 0.062(10) Uiso 1 1 d . . .
H31B H 0.596(3) -0.038(3) 0.3144(17) 0.055(9) Uiso 1 1 d . . .
H31C H 0.655(4) 0.038(4) 0.2705(19) 0.076(12) Uiso 1 1 d . . .
H32A H 0.551(3) -0.102(3) 0.1602(15) 0.050(8) Uiso 1 1 d . . .
H32B H 0.473(3) -0.065(3) 0.0987(15) 0.041(7) Uiso 1 1 d . . .
H32C H 0.585(3) 0.035(3) 0.1388(14) 0.042(8) Uiso 1 1 d . . .
H33A H 0.177(2) -0.154(3) 0.1064(12) 0.030(6) Uiso 1 1 d . . .
H33B H 0.120(3) -0.022(3) 0.0887(13) 0.035(7) Uiso 1 1 d . . .
H33C H 0.250(3) -0.055(3) 0.0650(15) 0.044(8) Uiso 1 1 d . . .
H34A H 0.027(3) -0.001(3) 0.3481(17) 0.057(9) Uiso 1 1 d . . .
H34B H -0.106(3) -0.086(3) 0.3118(16) 0.057(9) Uiso 1 1 d . . .
H34C H 0.026(3) -0.148(3) 0.3275(15) 0.051(8) Uiso 1 1 d . . .
H35A H -0.143(4) 0.112(4) 0.205(2) 0.085(13) Uiso 1 1 d . . .
H35B H -0.037(4) 0.137(4) 0.160(2) 0.075(12) Uiso 1 1 d . . .
H35C H -0.019(4) 0.199(5) 0.224(2) 0.088(14) Uiso 1 1 d . . .
H36A H -0.135(4) -0.186(3) 0.1867(17) 0.063(10) Uiso 1 1 d . . .
H36B H -0.006(3) -0.245(4) 0.1819(17) 0.061(10) Uiso 1 1 d . . .
H36C H -0.062(3) -0.147(3) 0.1330(18) 0.053(9) 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'
La La -0.2871 2.4523 '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
_geom_angle_publ_flag
Cnt1 La1 Cnt2 120.3 . . ?
Cnt1 La1 Cnt3 119.5 . . ?
Cnt2 La1 Cnt3 119.7 . . ?
C16 La1 C17 28.77(5) . . ?
C16 La1 C15 28.05(5) . . ?
C17 La1 C15 46.75(5) . . ?
C16 La1 C29 144.56(5) . . ?
C17 La1 C29 126.58(5) . . ?
C15 La1 C29 122.45(5) . . ?
C16 La1 C28 121.37(5) . . ?
C17 La1 C28 98.56(5) . . ?
C15 La1 C28 109.35(5) . . ?
C29 La1 C28 28.53(5) . . ?
C16 La1 C4 117.74(5) . . ?
C17 La1 C4 135.02(5) . . ?
C15 La1 C4 124.69(5) . . ?
C29 La1 C4 95.98(5) . . ?
C28 La1 C4 120.78(5) . . ?
C16 La1 C3 117.96(5) . . ?
C17 La1 C3 145.46(5) . . ?
C15 La1 C3 110.35(5) . . ?
C29 La1 C3 86.53(5) . . ?
C28 La1 C3 115.05(5) . . ?
C4 La1 C3 27.78(5) . . ?
C16 La1 C27 119.58(5) . . ?
C17 La1 C27 91.12(5) . . ?
C15 La1 C27 122.16(5) . . ?
C29 La1 C27 46.64(5) . . ?
C28 La1 C27 27.78(5) . . ?
C4 La1 C27 113.12(5) . . ?
C3 La1 C27 122.30(5) . . ?
C16 La1 C26 140.50(5) . . ?
C17 La1 C26 112.43(5) . . ?
C15 La1 C26 150.20(5) . . ?
C29 La1 C26 46.46(5) . . ?
C28 La1 C26 45.92(5) . . ?
C4 La1 C26 85.05(5) . . ?
C3 La1 C26 97.31(5) . . ?
C27 La1 C26 28.06(5) . . ?
C16 La1 C5 90.28(5) . . ?
C17 La1 C5 107.20(5) . . ?
C15 La1 C5 103.75(5) . . ?
C29 La1 C5 124.25(5) . . ?
C28 La1 C5 146.62(5) . . ?
C4 La1 C5 28.36(5) . . ?
C3 La1 C5 46.39(5) . . ?
C27 La1 C5 128.98(5) . . ?
C26 La1 C5 103.32(5) . . ?
C16 La1 C2 90.81(5) . . ?
C17 La1 C2 119.38(5) . . ?
C15 La1 C2 83.09(5) . . ?
C29 La1 C2 107.01(5) . . ?
C28 La1 C2 133.79(5) . . ?
C4 La1 C2 45.85(5) . . ?
C3 La1 C2 28.02(5) . . ?
C27 La1 C2 149.50(5) . . ?
C26 La1 C2 125.29(5) . . ?
C5 La1 C2 46.16(5) . . ?
C16 La1 C14 45.91(5) . . ?
C17 La1 C14 46.08(5) . . ?
C15 La1 C14 27.90(5) . . ?
C29 La1 C14 99.09(5) . . ?
C28 La1 C14 81.73(5) . . ?
C4 La1 C14 150.57(5) . . ?
C3 La1 C14 128.52(5) . . ?
C27 La1 C14 95.51(5) . . ?
C26 La1 C14 123.35(5) . . ?
C5 La1 C14 131.56(5) . . ?
C2 La1 C14 105.23(5) . . ?
C16 La1 C25 165.13(5) . . ?
C17 La1 C25 136.68(5) . . ?
C15 La1 C25 150.56(5) . . ?
C29 La1 C25 28.11(5) . . ?
C28 La1 C25 45.72(5) . . ?
C4 La1 C25 75.23(5) . . ?
C3 La1 C25 76.91(5) . . ?
C27 La1 C25 45.62(5) . . ?
C26 La1 C25 27.50(5) . . ?
C5 La1 C25 101.34(5) . . ?
C2 La1 C25 103.92(5) . . ?
C14 La1 C25 125.77(5) . . ?
C16 La1 C13 45.83(5) . . ?
C17 La1 C13 27.92(5) . . ?
C15 La1 C13 45.48(5) . . ?
C29 La1 C13 101.41(5) . . ?
C28 La1 C13 75.63(5) . . ?
C4 La1 C13 162.48(5) . . ?
C3 La1 C13 154.92(5) . . ?
C27 La1 C13 78.21(5) . . ?
C26 La1 C13 105.42(5) . . ?
C5 La1 C13 134.13(5) . . ?
C2 La1 C13 128.56(5) . . ?
C14 La1 C13 27.16(5) . . ?
C25 La1 C13 120.30(5) . . ?
C16 La1 C1 75.16(5) . . ?
C17 La1 C1 100.47(5) . . ?
C15 La1 C1 79.80(5) . . ?
C29 La1 C1 131.56(5) . . ?
C28 La1 C1 159.95(5) . . ?
C4 La1 C1 45.38(5) . . ?
C3 La1 C1 45.30(5) . . ?
C27 La1 C1 156.50(5) . . ?
C26 La1 C1 129.33(5) . . ?
C5 La1 C1 27.79(5) . . ?
C2 La1 C1 27.28(5) . . ?
C14 La1 C1 107.28(5) . . ?
C25 La1 C1 119.18(5) . . ?
C13 La1 C1 120.46(5) . . ?
C5 Si1 C11 115.94(10) . . ?
C5 Si1 C12 107.47(11) . . ?
C11 Si1 C12 106.08(13) . . ?
C5 Si1 C10 113.48(10) . . ?
C11 Si1 C10 104.93(12) . . ?
C12 Si1 C10 108.52(14) . . ?
C17 Si2 C23 114.66(9) . . ?
C17 Si2 C22 114.51(9) . . ?
C23 Si2 C22 104.88(11) . . ?
C17 Si2 C24 104.16(8) . . ?
C23 Si2 C24 108.89(10) . . ?
C22 Si2 C24 109.68(10) . . ?
C29 Si3 C35 109.82(11) . . ?
C29 Si3 C36 113.51(10) . . ?
C35 Si3 C36 105.93(15) . . ?
C29 Si3 C34 113.92(10) . . ?
C35 Si3 C34 109.60(14) . . ?
C36 Si3 C34 103.61(11) . . ?
C2 C1 C5 108.82(17) . . ?
C2 C1 C6 122.11(18) . . ?
C5 C1 C6 125.82(18) . . ?
C2 C1 La1 73.72(10) . . ?
C5 C1 La1 73.32(10) . . ?
C6 C1 La1 135.43(13) . . ?
C1 C2 C3 108.01(16) . . ?
C1 C2 C7 125.71(19) . . ?
C3 C2 C7 124.31(18) . . ?
C1 C2 La1 79.00(10) . . ?
C3 C2 La1 75.17(10) . . ?
C7 C2 La1 124.83(14) . . ?
C4 C3 C2 108.03(16) . . ?
C4 C3 C8 127.40(18) . . ?
C2 C3 C8 122.99(18) . . ?
C4 C3 La1 76.09(10) . . ?
C2 C3 La1 76.80(10) . . ?
C8 C3 La1 124.71(13) . . ?
C3 C4 C5 108.82(16) . . ?
C3 C4 C9 125.32(17) . . ?
C5 C4 C9 124.10(17) . . ?
C3 C4 La1 76.13(10) . . ?
C5 C4 La1 76.45(10) . . ?
C9 C4 La1 125.96(12) . . ?
C1 C5 C4 106.07(16) . . ?
C1 C5 Si1 127.02(14) . . ?
C4 C5 Si1 122.11(14) . . ?
C1 C5 La1 78.90(10) . . ?
C4 C5 La1 75.19(10) . . ?
Si1 C5 La1 131.03(8) . . ?
C14 C13 C17 108.49(16) . . ?
C14 C13 C18 124.26(16) . . ?
C17 C13 C18 124.86(16) . . ?
C14 C13 La1 75.15(10) . . ?
C17 C13 La1 71.68(9) . . ?
C18 C13 La1 133.12(12) . . ?
C13 C14 C15 108.27(16) . . ?
C13 C14 C19 126.58(18) . . ?
C15 C14 C19 123.19(17) . . ?
C13 C14 La1 77.69(10) . . ?
C15 C14 La1 73.59(10) . . ?
C19 C14 La1 127.43(13) . . ?
C16 C15 C14 107.98(15) . . ?
C16 C15 C20 127.10(19) . . ?
C14 C15 C20 123.41(17) . . ?
C16 C15 La1 74.66(10) . . ?
C14 C15 La1 78.51(10) . . ?
C20 C15 La1 124.24(13) . . ?
C15 C16 C17 108.52(16) . . ?
C15 C16 C21 125.54(17) . . ?
C17 C16 C21 124.25(16) . . ?
C15 C16 La1 77.28(10) . . ?
C17 C16 La1 76.23(10) . . ?
C21 C16 La1 124.74(12) . . ?
C13 C17 C16 106.56(15) . . ?
C13 C17 Si2 129.74(13) . . ?
C16 C17 Si2 123.67(13) . . ?
C13 C17 La1 80.40(10) . . ?
C16 C17 La1 74.99(10) . . ?
Si2 C17 La1 109.29(7) . . ?
C26 C25 C29 108.89(16) . . ?
C26 C25 C30 122.91(17) . . ?
C29 C25 C30 126.05(17) . . ?
C26 C25 La1 74.82(10) . . ?
C29 C25 La1 73.51(10) . . ?
C30 C25 La1 131.19(12) . . ?
C25 C26 C27 108.14(16) . . ?
C25 C26 C31 126.43(18) . . ?
C27 C26 C31 124.08(17) . . ?
C25 C26 La1 77.68(10) . . ?
C27 C26 La1 75.81(10) . . ?
C31 C26 La1 123.35(13) . . ?
C28 C27 C26 107.63(16) . . ?
C28 C27 C32 127.25(17) . . ?
C26 C27 C32 123.24(17) . . ?
C28 C27 La1 75.22(10) . . ?
C26 C27 La1 76.12(10) . . ?
C32 C27 La1 126.96(12) . . ?
C27 C28 C29 109.24(16) . . ?
C27 C28 C33 124.99(17) . . ?
C29 C28 C33 124.47(17) . . ?
C27 C28 La1 77.00(10) . . ?
C29 C28 La1 75.73(10) . . ?
C33 C28 La1 124.30(13) . . ?
C25 C29 C28 105.92(15) . . ?
C25 C29 Si3 128.98(14) . . ?
C28 C29 Si3 123.99(13) . . ?
C25 C29 La1 78.38(10) . . ?
C28 C29 La1 75.74(10) . . ?
Si3 C29 La1 120.90(8) . . ?
C38 C37 C42 118.5(3) . . ?
C38 C37 C43 119.5(3) . . ?
C42 C37 C43 122.0(3) . . ?
C37 C38 C39 122.2(3) . . ?
C40 C39 C38 117.1(3) . . ?
C39 C40 C41 120.7(3) . . ?
C42 C41 C40 120.5(3) . . ?
C41 C42 C37 121.1(3) . . ?
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
La1 C16 2.8900(18) . ?
La1 C17 2.9061(17) . ?
La1 C15 2.9232(18) . ?
La1 C29 2.9256(17) . ?
La1 C28 2.9257(18) . ?
La1 C4 2.9407(18) . ?
La1 C3 2.9412(18) . ?
La1 C27 2.9483(18) . ?
La1 C26 2.9523(18) . ?
La1 C5 2.9571(18) . ?
La1 C2 2.9622(18) . ?
La1 C14 2.9863(17) . ?
La1 C25 2.9885(18) . ?
La1 C13 3.0184(17) . ?
La1 C1 3.0293(18) . ?
La1 Cnt1 2.706 . ?
La1 Cnt2 2.685 . ?
La1 Cnt3 2.687 . ?
Si1 C5 1.8747(19) . ?
Si1 C11 1.877(2) . ?
Si1 C12 1.878(2) . ?
Si1 C10 1.883(3) . ?
Si2 C17 1.8661(18) . ?
Si2 C23 1.870(2) . ?
Si2 C22 1.873(2) . ?
Si2 C24 1.883(2) . ?
Si3 C29 1.8721(19) . ?
Si3 C35 1.873(3) . ?
Si3 C36 1.878(2) . ?
Si3 C34 1.879(2) . ?
C1 C2 1.414(3) . ?
C1 C5 1.439(3) . ?
C1 C6 1.502(3) . ?
C2 C3 1.430(3) . ?
C2 C7 1.507(3) . ?
C3 C4 1.412(3) . ?
C3 C8 1.505(3) . ?
C4 C5 1.445(3) . ?
C4 C9 1.507(3) . ?
C13 C14 1.410(2) . ?
C13 C17 1.433(2) . ?
C13 C18 1.508(3) . ?
C14 C15 1.426(3) . ?
C14 C19 1.510(3) . ?
C15 C16 1.409(2) . ?
C15 C20 1.506(3) . ?
C16 C17 1.440(2) . ?
C16 C21 1.504(3) . ?
C25 C26 1.412(3) . ?
C25 C29 1.437(3) . ?
C25 C30 1.503(3) . ?
C26 C27 1.431(3) . ?
C26 C31 1.509(3) . ?
C27 C28 1.410(3) . ?
C27 C32 1.504(3) . ?
C28 C29 1.442(2) . ?
C28 C33 1.509(3) . ?
C37 C38 1.348(4) . ?
C37 C42 1.399(4) . ?
C37 C43 1.469(4) . ?
C38 C39 1.447(5) . ?
C39 C40 1.369(5) . ?
C40 C41 1.400(5) . ?
C41 C42 1.357(5) . ?
