# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_mo_dh20240216_0m
_database_code_depnum_ccdc_archive 'CCDC 2372725'
loop_
_audit_author_name
_audit_author_address
'Jerome Robinson'
;Brown University
United States of America
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        "[Ce(Cp')2(OEt)]2"
_chemical_formula_moiety         'C18 H31 Ce O Si2'
_chemical_formula_sum            'C18 H31 Ce O Si2'
_chemical_formula_weight         459.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.433(2)
_cell_length_b                   11.0399(16)
_cell_length_c                   14.619(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.647(5)
_cell_angle_gamma                90
_cell_volume                     2153.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9376
_cell_measurement_temperature    177
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.684
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0676 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.9288.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            57458
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.684
_diffrn_ambient_temperature      177
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4763
_reflns_number_total             4948
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         4948
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0184
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+0.7069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0466
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O1, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ce1 Ce 0.62391(2) 0.46622(2) 0.45404(2) 0.02138(4) Uani 1 1 d . . . . .
Si1 Si 0.78532(4) 0.13779(4) 0.45515(3) 0.03298(10) Uani 1 1 d . . . . .
Si2 Si 0.85695(3) 0.63364(4) 0.32945(4) 0.03286(10) Uani 1 1 d . . . . .
O1 O 0.54109(8) 0.60414(9) 0.53983(8) 0.0264(2) Uani 1 1 d . . . . .
C1 C 0.81598(11) 0.38681(14) 0.52248(11) 0.0285(3) Uani 1 1 d . . . . .
H1 H 0.867466 0.405411 0.485325 0.034 Uiso 1 1 calc R U . . .
C2 C 0.78596(13) 0.46156(15) 0.59196(13) 0.0350(4) Uani 1 1 d . . . . .
H2 H 0.812826 0.538872 0.609405 0.042 Uiso 1 1 calc R U . . .
C3 C 0.70913(13) 0.40149(18) 0.63096(11) 0.0365(4) Uani 1 1 d . . . . .
H3 H 0.674991 0.430908 0.679849 0.044 Uiso 1 1 calc R U . . .
C4 C 0.69145(13) 0.29080(16) 0.58547(11) 0.0340(3) Uani 1 1 d . . . . .
H4 H 0.643049 0.232472 0.598520 0.041 Uiso 1 1 calc R U . . .
C5 C 0.75783(12) 0.27933(14) 0.51617(11) 0.0280(3) Uani 1 1 d . . . . .
C6 C 0.8503(2) 0.03309(18) 0.54314(18) 0.0561(6) Uani 1 1 d . . . . .
H6A H 0.908351 0.074279 0.576115 0.084 Uiso 1 1 calc R U . . .
H6B H 0.872746 -0.039233 0.512499 0.084 Uiso 1 1 calc R U . . .
H6C H 0.803853 0.009329 0.586933 0.084 Uiso 1 1 calc R U . . .
C7 C 0.86899(18) 0.1674(2) 0.36456(15) 0.0511(5) Uani 1 1 d . . . . .
H7A H 0.834161 0.219109 0.316605 0.077 Uiso 1 1 calc R U . . .
H7B H 0.886851 0.090428 0.337295 0.077 Uiso 1 1 calc R U . . .
H7C H 0.930001 0.208207 0.392100 0.077 Uiso 1 1 calc R U . . .
C8 C 0.66698(19) 0.0651(2) 0.40175(19) 0.0570(6) Uani 1 1 d . . . . .
H8A H 0.623134 0.048901 0.449456 0.085 Uiso 1 1 calc R U . . .
H8B H 0.682912 -0.011221 0.372474 0.085 Uiso 1 1 calc R U . . .
H8C H 0.632829 0.119559 0.355312 0.085 Uiso 1 1 calc R U . . .
C9 C 0.68767(15) 0.46826(16) 0.27638(12) 0.0358(4) Uani 1 1 d . . . . .
H9 H 0.726712 0.400550 0.262141 0.043 Uiso 1 1 calc R U . . .
C10 C 0.58183(17) 0.4766(2) 0.26111(13) 0.0481(5) Uani 1 1 d . . . . .
H10 H 0.537709 0.415658 0.234376 0.058 Uiso 1 1 calc R U . . .
C11 C 0.55363(14) 0.5892(2) 0.29200(13) 0.0477(5) Uani 1 1 d . . . . .
H11 H 0.486935 0.618381 0.290672 0.057 Uiso 1 1 calc R U . . .
C12 C 0.64043(13) 0.65194(17) 0.32524(12) 0.0368(4) Uani 1 1 d . . . . .
H12 H 0.642310 0.731640 0.349871 0.044 Uiso 1 1 calc R U . . .
C13 C 0.72543(11) 0.57861(15) 0.31667(11) 0.0274(3) Uani 1 1 d . . . . .
C14 C 0.89481(17) 0.6974(2) 0.44648(17) 0.0539(5) Uani 1 1 d . . . . .
H14A H 0.843171 0.753772 0.462497 0.081 Uiso 1 1 calc R U . . .
H14B H 0.958611 0.740585 0.446796 0.081 Uiso 1 1 calc R U . . .
H14C H 0.902548 0.631496 0.491613 0.081 Uiso 1 1 calc R U . . .
C15 C 0.94443(15) 0.5097(2) 0.30595(16) 0.0450(4) Uani 1 1 d . . . . .
H15A H 0.943735 0.446810 0.353151 0.067 Uiso 1 1 calc R U . . .
H15B H 1.012400 0.542395 0.307112 0.067 Uiso 1 1 calc R U . . .
H15C H 0.923215 0.474760 0.245198 0.067 Uiso 1 1 calc R U . . .
C16 C 0.86443(19) 0.7571(2) 0.2432(2) 0.0663(7) Uani 1 1 d . . . . .
H16A H 0.842919 0.725878 0.181275 0.100 Uiso 1 1 calc R U . . .
H16B H 0.933675 0.786150 0.246160 0.100 Uiso 1 1 calc R U . . .
H16C H 0.820616 0.824142 0.256767 0.100 Uiso 1 1 calc R U . . .
C17 C 0.56768(16) 0.69935(17) 0.60277(14) 0.0431(4) Uani 1 1 d . . . . .
H17A H 0.617162 0.668826 0.652931 0.052 Uiso 1 1 calc R U . . .
H17B H 0.507406 0.725431 0.630585 0.052 Uiso 1 1 calc R U . . .
C18 C 0.6110(2) 0.8059(2) 0.55878(18) 0.0674(8) Uani 1 1 d . . . . .
H18A H 0.562407 0.836512 0.508952 0.101 Uiso 1 1 calc R U . . .
H18B H 0.672478 0.781550 0.533620 0.101 Uiso 1 1 calc R U . . .
H18C H 0.626509 0.869699 0.604836 0.101 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
Ce1 O1 2.3349(11) . ?
Ce1 O1 2.3600(11) 3_666 ?
Ce1 C1 2.7981(15) . ?
Ce1 C2 2.7912(18) . ?
Ce1 C3 2.7974(16) . ?
Ce1 C4 2.8040(16) . ?
Ce1 C5 2.8179(15) . ?
Ce1 C9 2.8274(18) . ?
Ce1 C10 2.814(2) . ?
Ce1 C11 2.7982(18) . ?
Ce1 C12 2.8098(16) . ?
Ce1 C13 2.8401(15) . ?
Si1 C5 1.8574(16) . ?
Si1 C6 1.869(2) . ?
Si1 C7 1.862(2) . ?
Si1 C8 1.869(2) . ?
Si2 C13 1.8572(16) . ?
Si2 C14 1.865(2) . ?
Si2 C15 1.861(2) . ?
Si2 C16 1.868(2) . ?
O1 C17 1.415(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.404(2) . ?
C1 C5 1.418(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.431(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.416(3) . ?
C9 C13 1.421(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.417(2) . ?
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 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.491(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
O1 Ce1 O1 71.71(4) . 3_666 ?
O1 Ce1 C1 119.29(4) . . ?
O1 Ce1 C1 135.60(4) 3_666 . ?
O1 Ce1 C2 128.59(5) 3_666 . ?
O1 Ce1 C2 90.25(5) . . ?
O1 Ce1 C3 80.76(5) . . ?
O1 Ce1 C3 99.58(5) 3_666 . ?
O1 Ce1 C4 102.64(5) . . ?
O1 Ce1 C4 88.71(5) 3_666 . ?
O1 Ce1 C5 108.31(4) 3_666 . ?
O1 Ce1 C5 129.08(4) . . ?
O1 Ce1 C9 134.59(5) . . ?
O1 Ce1 C9 115.04(5) 3_666 . ?
O1 Ce1 C10 117.32(6) . . ?
O1 Ce1 C10 88.33(5) 3_666 . ?
O1 Ce1 C11 88.03(5) 3_666 . ?
O1 Ce1 C11 90.18(6) . . ?
O1 Ce1 C12 114.39(5) 3_666 . ?
O1 Ce1 C12 87.92(5) . . ?
O1 Ce1 C13 134.47(4) 3_666 . ?
O1 Ce1 C13 113.11(4) . . ?
C1 Ce1 C4 47.68(5) . . ?
C1 Ce1 C5 29.24(5) . . ?
C1 Ce1 C9 88.06(5) . . ?
C1 Ce1 C10 116.17(6) . . ?
C1 Ce1 C12 109.10(5) . . ?
C1 Ce1 C13 83.76(5) . . ?
C2 Ce1 C1 29.09(5) . . ?
C2 Ce1 C3 29.06(6) . . ?
C2 Ce1 C4 47.84(5) . . ?
C2 Ce1 C5 48.56(5) . . ?
C2 Ce1 C9 111.70(6) . . ?
C2 Ce1 C10 140.73(6) . . ?
C2 Ce1 C11 141.17(6) . . ?
C2 Ce1 C12 112.46(6) . . ?
C2 Ce1 C13 96.93(5) . . ?
C3 Ce1 C1 47.75(5) . . ?
C3 Ce1 C4 28.91(6) . . ?
C3 Ce1 C5 48.49(5) . . ?
C3 Ce1 C9 135.74(6) . . ?
C3 Ce1 C10 161.86(6) . . ?
C3 Ce1 C11 165.60(7) . . ?
C3 Ce1 C12 138.62(6) . . ?
C3 Ce1 C13 125.93(5) . . ?
C4 Ce1 C5 29.48(5) . . ?
C4 Ce1 C9 121.77(5) . . ?
C4 Ce1 C10 136.58(6) . . ?
C4 Ce1 C12 156.75(5) . . ?
C4 Ce1 C13 129.98(5) . . ?
C5 Ce1 C9 92.98(5) . . ?
C5 Ce1 C13 101.94(5) . . ?
C9 Ce1 C13 29.04(5) . . ?
C10 Ce1 C5 113.54(6) . . ?
C10 Ce1 C9 29.08(6) . . ?
C10 Ce1 C13 47.99(5) . . ?
C11 Ce1 C1 131.42(5) . . ?
C11 Ce1 C4 165.03(7) . . ?
C11 Ce1 C5 140.22(6) . . ?
C11 Ce1 C9 47.69(6) . . ?
C11 Ce1 C10 28.70(7) . . ?
C11 Ce1 C12 28.79(6) . . ?
C11 Ce1 C13 48.08(5) . . ?
C12 Ce1 C5 130.79(5) . . ?
C12 Ce1 C9 47.38(5) . . ?
C12 Ce1 C10 47.24(6) . . ?
C12 Ce1 C13 29.04(5) . . ?
C5 Si1 C6 107.02(9) . . ?
C5 Si1 C7 111.33(9) . . ?
C5 Si1 C8 110.79(10) . . ?
C6 Si1 C8 109.20(12) . . ?
C7 Si1 C6 109.01(12) . . ?
C7 Si1 C8 109.42(12) . . ?
C13 Si2 C14 111.78(9) . . ?
C13 Si2 C15 110.77(9) . . ?
C13 Si2 C16 107.20(9) . . ?
C14 Si2 C16 108.27(12) . . ?
C15 Si2 C14 109.63(11) . . ?
C15 Si2 C16 109.10(12) . . ?
Ce1 O1 Ce1 108.29(4) . 3_666 ?
C17 O1 Ce1 137.17(11) . . ?
C17 O1 Ce1 112.78(10) . 3_666 ?
Ce1 C1 H1 115.5 . . ?
C2 C1 Ce1 75.18(9) . . ?
C2 C1 H1 125.2 . . ?
C2 C1 C5 109.69(15) . . ?
C5 C1 Ce1 76.15(9) . . ?
C5 C1 H1 125.2 . . ?
Ce1 C2 H2 114.7 . . ?
C1 C2 Ce1 75.73(10) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 Ce1 75.72(10) . . ?
C3 C2 C1 107.63(15) . . ?
C3 C2 H2 126.2 . . ?
Ce1 C3 H3 115.3 . . ?
C2 C3 Ce1 75.22(10) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Ce1 75.80(9) . . ?
C4 C3 C2 108.21(15) . . ?
C4 C3 H3 125.9 . . ?
Ce1 C4 H4 115.5 . . ?
C3 C4 Ce1 75.28(10) . . ?
C3 C4 H4 125.4 . . ?
C3 C4 C5 109.19(15) . . ?
C5 C4 Ce1 75.80(9) . . ?
C5 C4 H4 125.4 . . ?
Si1 C5 Ce1 128.04(7) . . ?
C1 C5 Ce1 74.61(8) . . ?
C1 C5 Si1 126.63(12) . . ?
C1 C5 C4 105.29(14) . . ?
C4 C5 Ce1 74.72(9) . . ?
C4 C5 Si1 126.12(12) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Ce1 C9 H9 115.4 . . ?
C10 C9 Ce1 74.93(11) . . ?
C10 C9 H9 125.9 . . ?
C10 C9 C13 108.27(17) . . ?
C13 C9 Ce1 75.98(9) . . ?
C13 C9 H9 125.9 . . ?
Ce1 C10 H10 115.3 . . ?
C9 C10 Ce1 75.99(11) . . ?
C9 C10 H10 125.9 . . ?
C11 C10 Ce1 75.02(11) . . ?
C11 C10 C9 108.23(17) . . ?
C11 C10 H10 125.9 . . ?
Ce1 C11 H11 114.0 . . ?
C10 C11 Ce1 76.28(11) . . ?
C10 C11 H11 126.0 . . ?
C10 C11 C12 107.99(17) . . ?
C12 C11 Ce1 76.07(10) . . ?
C12 C11 H11 126.0 . . ?
Ce1 C12 H12 115.0 . . ?
C11 C12 Ce1 75.14(10) . . ?
C11 C12 H12 125.2 . . ?
C11 C12 C13 109.61(18) . . ?
C13 C12 Ce1 76.66(9) . . ?
C13 C12 H12 125.2 . . ?
Si2 C13 Ce1 126.93(7) . . ?
C9 C13 Ce1 74.98(9) . . ?
C9 C13 Si2 127.73(13) . . ?
C12 C13 Ce1 74.29(9) . . ?
C12 C13 Si2 124.83(13) . . ?
C12 C13 C9 105.89(16) . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 H17A 109.0 . . ?
O1 C17 H17B 109.0 . . ?
O1 C17 C18 112.78(16) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C17 C18 68.0(3) . . . . ?
Ce1 O1 C17 C18 -129.54(18) 3_666 . . . ?
Ce1 C1 C2 C3 69.64(12) . . . . ?
Ce1 C1 C5 Si1 126.28(12) . . . . ?
Ce1 C1 C5 C4 -68.98(11) . . . . ?
Ce1 C2 C3 C4 69.28(12) . . . . ?
Ce1 C3 C4 C5 68.90(11) . . . . ?
Ce1 C4 C5 Si1 -126.26(12) . . . . ?
Ce1 C4 C5 C1 68.90(10) . . . . ?
Ce1 C9 C10 C11 68.74(13) . . . . ?
Ce1 C9 C13 Si2 125.38(13) . . . . ?
Ce1 C9 C13 C12 -68.42(11) . . . . ?
Ce1 C10 C11 C12 70.13(13) . . . . ?
Ce1 C11 C12 C13 69.65(12) . . . . ?
Ce1 C12 C13 Si2 -124.38(12) . . . . ?
Ce1 C12 C13 C9 68.91(11) . . . . ?
C1 C2 C3 Ce1 -69.65(12) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C2 C1 C5 Ce1 68.41(12) . . . . ?
C2 C1 C5 Si1 -165.31(12) . . . . ?
C2 C1 C5 C4 -0.58(18) . . . . ?
C2 C3 C4 Ce1 -68.89(12) . . . . ?
C2 C3 C4 C5 0.01(19) . . . . ?
C3 C4 C5 Ce1 -68.56(12) . . . . ?
C3 C4 C5 Si1 165.19(12) . . . . ?
C3 C4 C5 C1 0.35(18) . . . . ?
C5 C1 C2 Ce1 -69.04(11) . . . . ?
C5 C1 C2 C3 0.60(19) . . . . ?
C6 Si1 C5 Ce1 -164.09(12) . . . . ?
C6 Si1 C5 C1 96.60(17) . . . . ?
C6 Si1 C5 C4 -65.08(18) . . . . ?
C7 Si1 C5 Ce1 76.88(12) . . . . ?
C7 Si1 C5 C1 -22.43(17) . . . . ?
C7 Si1 C5 C4 175.90(15) . . . . ?
C8 Si1 C5 Ce1 -45.13(13) . . . . ?
C8 Si1 C5 C1 -144.44(16) . . . . ?
C8 Si1 C5 C4 53.88(18) . . . . ?
C9 C10 C11 Ce1 -69.39(13) . . . . ?
C9 C10 C11 C12 0.7(2) . . . . ?
C10 C9 C13 Ce1 68.61(13) . . . . ?
C10 C9 C13 Si2 -166.01(13) . . . . ?
C10 C9 C13 C12 0.20(19) . . . . ?
C10 C11 C12 Ce1 -70.27(13) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C11 C12 C13 Ce1 -68.64(12) . . . . ?
C11 C12 C13 Si2 166.98(12) . . . . ?
C11 C12 C13 C9 0.26(19) . . . . ?
C13 C9 C10 Ce1 -69.32(12) . . . . ?
C13 C9 C10 C11 -0.6(2) . . . . ?
C14 Si2 C13 Ce1 -35.53(13) . . . . ?
C14 Si2 C13 C9 -135.42(16) . . . . ?
C14 Si2 C13 C12 60.81(17) . . . . ?
C15 Si2 C13 Ce1 87.05(11) . . . . ?
C15 Si2 C13 C9 -12.84(18) . . . . ?
C15 Si2 C13 C12 -176.61(14) . . . . ?
C16 Si2 C13 Ce1 -154.02(12) . . . . ?
C16 Si2 C13 C9 106.09(18) . . . . ?
C16 Si2 C13 C12 -57.68(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_mo_dh20240216_c_0m
_database_code_depnum_ccdc_archive 'CCDC 2372727'
loop_
_audit_author_name
_audit_author_address
'Jerome Robinson'
;Brown University
United States of America
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-07-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        "[Ce(Cp')2(OiPr)]2"
_chemical_formula_moiety         '2(C19 H33 Ce O Si2)'
_chemical_formula_sum            'C38 H66 Ce2 O2 Si4'
_chemical_formula_weight         947.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   18.043(2)
_cell_length_b                   13.8611(19)
_cell_length_c                   18.671(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.767(5)
_cell_angle_gamma                90
_cell_volume                     4587.3(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.451
_cell_measurement_theta_min      2.663
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    2.091
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1222 before and 0.1003 after correction.
The Ratio of minimum to maximum transmission is 0.7319.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1295
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            125523
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.732
_diffrn_reflns_theta_min         2.058
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6186
_reflns_number_total             10704
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         10704
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+8.8239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si4-C33 \\sim Si4-C33A
 with sigma of 0.02
 Si4-C32 \\sim Si4-C32A
 with sigma of 0.02
 Si4-C34 \\sim Si4-C34A
 with sigma of 0.02
 C17-C19 \\sim C17A-C19A
 with sigma of 0.02
 O1-C17 \\sim O1-C17A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 O1-C18 \\sim O1-C18A
 with sigma of 0.04
 O1-C19 \\sim O1-C19A
 with sigma of 0.04
3. Rigid bond restraints
 Si4, C32, C33, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si4, C32, C33, C34, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Si4 \\sim C32 \\sim C33 \\sim C34: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
O1 \\sim C17 \\sim C18 \\sim C19: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
Si4 \\sim C32 \\sim C33 \\sim C34 \\sim C32A \\sim C33A \\sim C34A: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
5. Rigid body (RIGU) restrains
 Si4, C32, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si4, C32, C33, C34, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, C36, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C18, C19, C17A, C18A, C19A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Fixed Sof: C17(0.5) H17(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19(0.5)
 H19A(0.5) H19B(0.5) H19C(0.5) C17A(0.5) H17A(0.5) C18A(0.5) H18D(0.5)
 H18E(0.5) H18F(0.5) C19A(0.5) H19D(0.5) H19E(0.5) H19F(0.5)
7.a Ternary CH refined with riding coordinates:
 C17(H17), C17A(H17A), C35(H35)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30)
7.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C32A(H32D,H32E,H32F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ce1 Ce 0.750000 0.96658(3) 0.250000 0.03251(13) Uani 1 2 d S T P A .
Ce2 Ce 0.750000 0.69380(3) 0.250000 0.03048(13) Uani 1 2 d S T P A .
Si1 Si 0.86381(12) 1.16408(14) 0.40288(12) 0.0521(5) Uani 1 1 d . . . . .
Si2 Si 0.64568(11) 0.50384(15) 0.37609(10) 0.0487(5) Uani 1 1 d . . . . .
O1 O 0.7448(2) 0.8305(3) 0.1751(2) 0.0395(10) Uani 1 1 d D U . . .
C1 C 0.8508(3) 1.1183(5) 0.2476(4) 0.0465(16) Uani 1 1 d . . . . .
H1 H 0.827205 1.177522 0.230836 0.056 Uiso 1 1 calc R U . A .
C2 C 0.8739(4) 1.0472(5) 0.2029(4) 0.0522(18) Uani 1 1 d . . . . .
H2 H 0.869197 1.049942 0.151405 0.063 Uiso 1 1 calc R U . A .
C3 C 0.9050(4) 0.9722(5) 0.2480(4) 0.0543(19) Uani 1 1 d . . . . .
H3 H 0.925450 0.914279 0.232574 0.065 Uiso 1 1 calc R U . A .
C4 C 0.9012(3) 0.9962(4) 0.3199(4) 0.0438(15) Uani 1 1 d . . . . .
H4 H 0.918278 0.956765 0.361246 0.053 Uiso 1 1 calc R U . A .
C5 C 0.8678(3) 1.0886(4) 0.3216(3) 0.0398(14) Uani 1 1 d . . . . .
C6 C 0.7795(5) 1.1450(6) 0.4447(4) 0.070(2) Uani 1 1 d . . . . .
H6A H 0.733825 1.155205 0.407929 0.105 Uiso 1 1 calc R U . . .
H6B H 0.780379 1.190757 0.484865 0.105 Uiso 1 1 calc R U . . .
H6C H 0.779860 1.078929 0.463463 0.105 Uiso 1 1 calc R U . . .
C7 C 0.9484(6) 1.1389(9) 0.4725(6) 0.116(4) Uani 1 1 d . . . . .
H7A H 0.953991 1.069067 0.479616 0.174 Uiso 1 1 calc R U . . .
H7B H 0.943163 1.169600 0.518535 0.174 Uiso 1 1 calc R U . . .
H7C H 0.993074 1.164716 0.456214 0.174 Uiso 1 1 calc R U . . .
C8 C 0.8637(6) 1.2914(5) 0.3742(6) 0.090(3) Uani 1 1 d . . . . .
H8A H 0.909898 1.305110 0.355568 0.135 Uiso 1 1 calc R U . . .
H8B H 0.861504 1.333293 0.416099 0.135 Uiso 1 1 calc R U . . .
H8C H 0.819692 1.303604 0.335852 0.135 Uiso 1 1 calc R U . . .
C9 C 0.6035(3) 0.6685(4) 0.2786(4) 0.0432(15) Uani 1 1 d . . . . .
H9 H 0.590532 0.709312 0.315178 0.052 Uiso 1 1 calc R U . A .
C10 C 0.5925(4) 0.6906(5) 0.2045(4) 0.0511(18) Uani 1 1 d . . . . .
H10 H 0.571025 0.748232 0.182150 0.061 Uiso 1 1 calc R U . A .
C11 C 0.6187(4) 0.6126(5) 0.1692(4) 0.0498(17) Uani 1 1 d . . . . .
H11 H 0.617775 0.607602 0.118278 0.060 Uiso 1 1 calc R U . A .
C12 C 0.6466(3) 0.5426(4) 0.2217(3) 0.0415(15) Uani 1 1 d . . . . .
H12 H 0.668363 0.482702 0.212089 0.050 Uiso 1 1 calc R U . A .
C13 C 0.6372(3) 0.5757(4) 0.2913(3) 0.0378(14) Uani 1 1 d . . . . .
C14 C 0.6345(6) 0.3752(5) 0.3498(5) 0.084(3) Uani 1 1 d . . . . .
H14A H 0.588365 0.366962 0.313184 0.125 Uiso 1 1 calc R U . . .
H14B H 0.630990 0.336273 0.392921 0.125 Uiso 1 1 calc R U . . .
H14C H 0.678092 0.354126 0.329512 0.125 Uiso 1 1 calc R U . . .
C15 C 0.7373(4) 0.5174(6) 0.4388(4) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.777954 0.495511 0.414532 0.098 Uiso 1 1 calc R U . . .
H15B H 0.737269 0.478596 0.482666 0.098 Uiso 1 1 calc R U . . .
H15C H 0.745244 0.585434 0.452510 0.098 Uiso 1 1 calc R U . . .
C16 C 0.5699(5) 0.5436(8) 0.4255(4) 0.084(3) Uani 1 1 d . . . . .
H16A H 0.580155 0.609664 0.443278 0.127 Uiso 1 1 calc R U . . .
H16B H 0.568726 0.500447 0.466799 0.127 Uiso 1 1 calc R U . . .
H16C H 0.520987 0.541573 0.392147 0.127 Uiso 1 1 calc R U . . .
C17 C 0.7422(8) 0.8046(12) 0.1023(6) 0.051(3) Uani 0.5 1 d D U P A 1
H17 H 0.745711 0.732567 0.103617 0.061 Uiso 0.5 1 calc R U P A 1
C18 C 0.6665(14) 0.824(5) 0.0558(15) 0.057(8) Uani 0.5 1 d D U P A 1
H18A H 0.626843 0.798921 0.080000 0.085 Uiso 0.5 1 calc R U P A 1
H18B H 0.663472 0.792538 0.008415 0.085 Uiso 0.5 1 calc R U P A 1
H18C H 0.659864 0.893902 0.048654 0.085 Uiso 0.5 1 calc R U P A 1
C19 C 0.8075(15) 0.835(5) 0.0707(17) 0.060(10) Uani 0.5 1 d D U P A 1
H19A H 0.805298 0.904678 0.062325 0.090 Uiso 0.5 1 calc R U P A 1
H19B H 0.806474 0.801337 0.024335 0.090 Uiso 0.5 1 calc R U P A 1
H19C H 0.854245 0.818708 0.104537 0.090 Uiso 0.5 1 calc R U P A 1
C17A C 0.7372(8) 0.8602(10) 0.1020(6) 0.044(3) Uani 0.5 1 d D . P A 2
H17A H 0.728578 0.931531 0.100876 0.052 Uiso 0.5 1 calc R U P A 2
C18A C 0.6695(15) 0.815(5) 0.0546(15) 0.059(8) Uani 0.5 1 d D . P A 2
H18D H 0.678700 0.745648 0.049412 0.088 Uiso 0.5 1 calc R U P A 2
H18E H 0.660694 0.845294 0.006388 0.088 Uiso 0.5 1 calc R U P A 2
H18F H 0.625086 0.823740 0.077082 0.088 Uiso 0.5 1 calc R U P A 2
C19A C 0.8082(15) 0.843(5) 0.0740(17) 0.057(9) Uani 0.5 1 d D . P A 2
H19D H 0.850986 0.869565 0.108192 0.086 Uiso 0.5 1 calc R U P A 2
H19E H 0.804688 0.873685 0.026313 0.086 Uiso 0.5 1 calc R U P A 2
H19F H 0.815425 0.773053 0.069013 0.086 Uiso 0.5 1 calc R U P A 2
Ce3 Ce 0.250000 0.30955(3) 0.250000 0.03230(13) Uani 1 2 d S T P . .
Ce4 Ce 0.250000 0.03557(3) 0.250000 0.03667(14) Uani 1 2 d S T P . .
Si3 Si 0.38328(11) 0.49212(15) 0.14432(11) 0.0529(5) Uani 1 1 d . . . . .
Si4 Si 0.11116(14) -0.16615(17) 0.11423(13) 0.0659(6) Uani 1 1 d D U . . .
O2 O 0.1720(2) 0.1736(3) 0.2404(2) 0.0416(10) Uani 1 1 d . . . . .
C00S C 0.2932(3) 0.4260(5) 0.1384(3) 0.0409(14) Uani 1 1 d . . . . .
C20 C 0.2228(4) 0.4637(5) 0.1493(4) 0.0494(17) Uani 1 1 d . . . . .
H20 H 0.215571 0.525239 0.169214 0.059 Uiso 1 1 calc R U . . .
C21 C 0.1661(4) 0.3963(6) 0.1261(4) 0.0518(17) Uani 1 1 d . . . . .
H21 H 0.114116 0.403544 0.128057 0.062 Uiso 1 1 calc R U . . .
C22 C 0.1989(4) 0.3172(6) 0.0999(3) 0.057(2) Uani 1 1 d . . . . .
H22 H 0.172521 0.261207 0.079805 0.068 Uiso 1 1 calc R U . . .
C23 C 0.2756(4) 0.3313(5) 0.1073(3) 0.0495(17) Uani 1 1 d . . . . .
H23 H 0.310779 0.286624 0.094148 0.059 Uiso 1 1 calc R U . . .
C24 C 0.4365(5) 0.4379(8) 0.0784(5) 0.095(3) Uani 1 1 d . . . . .
H24A H 0.447623 0.370148 0.091259 0.142 Uiso 1 1 calc R U . . .
H24B H 0.483878 0.473146 0.080051 0.142 Uiso 1 1 calc R U . . .
H24C H 0.406195 0.441616 0.029148 0.142 Uiso 1 1 calc R U . . .
C25 C 0.4422(5) 0.4878(7) 0.2357(4) 0.088(3) Uani 1 1 d . . . . .
H25A H 0.413971 0.514476 0.271236 0.131 Uiso 1 1 calc R U . . .
H25B H 0.488022 0.525892 0.236306 0.131 Uiso 1 1 calc R U . . .
H25C H 0.455914 0.420740 0.248501 0.131 Uiso 1 1 calc R U . . .
C26 C 0.3624(6) 0.6198(6) 0.1178(6) 0.096(3) Uani 1 1 d . . . . .
H26A H 0.335028 0.622444 0.067303 0.144 Uiso 1 1 calc R U . . .
H26B H 0.409722 0.655796 0.122082 0.144 Uiso 1 1 calc R U . . .
H26C H 0.331317 0.648411 0.150074 0.144 Uiso 1 1 calc R U . . .
C27 C 0.2016(5) 0.0050(5) 0.0999(4) 0.0573(18) Uani 1 1 d . . . . .
H27 H 0.159884 0.043298 0.077617 0.069 Uiso 1 1 calc R U . . .
C28 C 0.2740(5) 0.0312(5) 0.1077(4) 0.061(2) Uani 1 1 d . . . . .
H28 H 0.291494 0.090784 0.091937 0.073 Uiso 1 1 calc R U . . .
C29 C 0.3203(5) -0.0426(6) 0.1426(4) 0.065(2) Uani 1 1 d . . . . .
H29 H 0.373855 -0.042988 0.154728 0.078 Uiso 1 1 calc R U . . .
C30 C 0.2709(4) -0.1156(5) 0.1559(4) 0.0585(19) Uani 1 1 d . . . . .
H30 H 0.285851 -0.175195 0.179301 0.070 Uiso 1 1 calc R U . . .
C31 C 0.1962(4) -0.0877(5) 0.1295(3) 0.0474(16) Uani 1 1 d . . . . .
C35 C 0.0949(4) 0.1483(7) 0.2309(4) 0.065(2) Uani 1 1 d . . . . .
H35 H 0.094297 0.076217 0.229659 0.078 Uiso 1 1 calc R U . . .
C36 C 0.0496(4) 0.1781(6) 0.1603(4) 0.064(2) Uani 1 1 d . . . . .
H36A H 0.050902 0.248520 0.156000 0.096 Uiso 1 1 calc R U . . .
H36B H -0.002709 0.156810 0.157315 0.096 Uiso 1 1 calc R U . . .
H36C H 0.070393 0.148742 0.120568 0.096 Uiso 1 1 calc R U . . .
C37 C 0.0602(4) 0.1747(6) 0.2958(4) 0.067(2) Uani 1 1 d . . . . .
H37A H 0.087616 0.142057 0.339333 0.100 Uiso 1 1 calc R U . . .
H37B H 0.007222 0.154471 0.286916 0.100 Uiso 1 1 calc R U . . .
H37C H 0.063193 0.244678 0.303223 0.100 Uiso 1 1 calc R U . . .
C32 C 0.1176(10) -0.2556(13) 0.0447(10) 0.123(6) Uani 0.700(10) 1 d D U P B 1
H32A H 0.128771 -0.223496 0.001183 0.185 Uiso 0.700(10) 1 calc R U P B 1
H32B H 0.069548 -0.290178 0.032145 0.185 Uiso 0.700(10) 1 calc R U P B 1
H32C H 0.157973 -0.301480 0.063255 0.185 Uiso 0.700(10) 1 calc R U P B 1
C33 C 0.0964(10) -0.2346(14) 0.1964(8) 0.128(6) Uani 0.700(10) 1 d D U P B 1
H33A H 0.143926 -0.265209 0.219421 0.191 Uiso 0.700(10) 1 calc R U P B 1
H33B H 0.057937 -0.284326 0.181959 0.191 Uiso 0.700(10) 1 calc R U P B 1
H33C H 0.079751 -0.190297 0.231117 0.191 Uiso 0.700(10) 1 calc R U P B 1
C34 C 0.0248(7) -0.0942(11) 0.0863(9) 0.115(5) Uani 0.700(10) 1 d D U P B 1
H34A H 0.018086 -0.051135 0.126230 0.172 Uiso 0.700(10) 1 calc R U P B 1
H34B H -0.018738 -0.137354 0.074555 0.172 Uiso 0.700(10) 1 calc R U P B 1
H34C H 0.029243 -0.055696 0.043257 0.172 Uiso 0.700(10) 1 calc R U P B 1
C32A C 0.080(3) -0.173(3) 0.0163(11) 0.119(11) Uani 0.300(10) 1 d D U P B 2
H32D H 0.056041 -0.112189 -0.001700 0.178 Uiso 0.300(10) 1 calc R U P B 2
H32E H 0.044047 -0.226070 0.004462 0.178 Uiso 0.300(10) 1 calc R U P B 2
H32F H 0.123841 -0.184710 -0.006931 0.178 Uiso 0.300(10) 1 calc R U P B 2
C33A C 0.1528(18) -0.2878(16) 0.139(2) 0.101(9) Uani 0.300(10) 1 d D U P B 2
H33D H 0.181943 -0.308349 0.102265 0.151 Uiso 0.300(10) 1 calc R U P B 2
H33E H 0.112180 -0.334322 0.140548 0.151 Uiso 0.300(10) 1 calc R U P B 2
H33F H 0.185946 -0.284676 0.186792 0.151 Uiso 0.300(10) 1 calc R U P B 2
C34A C 0.0523(17) -0.141(3) 0.1796(17) 0.096(8) Uani 0.300(10) 1 d D U P B 2
H34D H 0.082692 -0.111365 0.223085 0.144 Uiso 0.300(10) 1 calc R U P B 2
H34E H 0.029980 -0.201004 0.193224 0.144 Uiso 0.300(10) 1 calc R U P B 2
H34F H 0.012002 -0.096275 0.158194 0.144 Uiso 0.300(10) 1 calc R U P B 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
Ce1 O1 2.339(4) 2_655 ?
Ce1 O1 2.339(4) . ?
Ce1 C1 2.786(6) 2_655 ?
Ce1 C1 2.786(6) . ?
Ce1 C2 2.785(6) . ?
Ce1 C2 2.785(6) 2_655 ?
Ce1 C3 2.805(6) . ?
Ce1 C3 2.805(6) 2_655 ?
Ce1 C4 2.825(6) . ?
Ce1 C4 2.825(6) 2_655 ?
Ce1 C5 2.847(6) . ?
Ce1 C5 2.847(6) 2_655 ?
Ce2 O1 2.347(4) . ?
Ce2 O1 2.347(4) 2_655 ?
Ce2 C9 2.814(6) . ?
Ce2 C9 2.814(6) 2_655 ?
Ce2 C10 2.810(6) 2_655 ?
Ce2 C10 2.810(6) . ?
Ce2 C11 2.797(6) 2_655 ?
Ce2 C11 2.797(6) . ?
Ce2 C12 2.790(6) 2_655 ?
Ce2 C12 2.790(6) . ?
Ce2 C13 2.829(6) 2_655 ?
Ce2 C13 2.829(6) . ?
Si1 C5 1.855(7) . ?
Si1 C6 1.853(8) . ?
Si1 C7 1.844(9) . ?
Si1 C8 1.845(8) . ?
Si2 C13 1.853(6) . ?
Si2 C14 1.851(8) . ?
Si2 C15 1.848(7) . ?
Si2 C16 1.870(8) . ?
O1 C17 1.398(12) . ?
O1 C17A 1.408(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.405(9) . ?
C1 C5 1.419(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.418(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.394(9) . ?
C9 C13 1.422(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.403(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.418(8) . ?
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 H17 1.0000 . ?
C17 C18 1.50(3) . ?
C17 C19 1.47(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17A H17A 1.0000 . ?
C17A C18A 1.51(3) . ?
C17A C19A 1.49(2) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
Ce3 O2 2.339(4) . ?
Ce3 O2 2.339(4) 2 ?
Ce3 C00S 2.857(6) 2 ?
Ce3 C00S 2.857(6) . ?
Ce3 C20 2.828(6) 2 ?
Ce3 C20 2.828(6) . ?
Ce3 C21 2.789(6) . ?
Ce3 C21 2.789(6) 2 ?
Ce3 C22 2.783(6) . ?
Ce3 C22 2.783(6) 2 ?
Ce3 C23 2.805(6) 2 ?
Ce3 C23 2.805(6) . ?
Ce4 O2 2.361(4) . ?
Ce4 O2 2.361(4) 2 ?
Ce4 C27 2.808(7) 2 ?
Ce4 C27 2.808(7) . ?
Ce4 C28 2.772(6) . ?
Ce4 C28 2.772(6) 2 ?
Ce4 C29 2.784(7) 2 ?
Ce4 C29 2.785(7) . ?
Ce4 C30 2.805(7) 2 ?
Ce4 C30 2.805(7) . ?
Ce4 C31 2.847(6) . ?
Ce4 C31 2.847(6) 2 ?
Si3 C00S 1.851(6) . ?
Si3 C24 1.856(9) . ?
Si3 C25 1.835(8) . ?
Si3 C26 1.857(8) . ?
Si4 C31 1.859(7) . ?
Si4 C32 1.814(13) . ?
Si4 C33 1.865(14) . ?
Si4 C34 1.841(13) . ?
Si4 C32A 1.81(2) . ?
Si4 C33A 1.87(2) . ?
Si4 C34A 1.797(19) . ?
O2 C35 1.414(7) . ?
C00S C20 1.423(9) . ?
C00S C23 1.448(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(10) . ?
C23 H23 0.9500 . ?
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 H27 0.9500 . ?
C27 C28 1.338(10) . ?
C27 C31 1.410(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(9) . ?
C35 H35 1.0000 . ?
C35 C36 1.475(10) . ?
C35 C37 1.509(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 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
O1 Ce1 O1 72.56(19) 2_655 . ?
O1 Ce1 C1 123.55(17) . . ?
O1 Ce1 C1 131.65(17) . 2_655 ?
O1 Ce1 C1 131.65(17) 2_655 . ?
O1 Ce1 C1 123.54(17) 2_655 2_655 ?
O1 Ce1 C2 124.56(19) 2_655 . ?
O1 Ce1 C2 124.56(19) . 2_655 ?
O1 Ce1 C2 94.57(18) . . ?
O1 Ce1 C2 94.57(18) 2_655 2_655 ?
O1 Ce1 C3 86.74(18) 2_655 2_655 ?
O1 Ce1 C3 95.82(19) . 2_655 ?
O1 Ce1 C3 95.82(19) 2_655 . ?
O1 Ce1 C3 86.74(18) . . ?
O1 Ce1 C4 85.05(16) 2_655 . ?
O1 Ce1 C4 85.05(16) . 2_655 ?
O1 Ce1 C4 108.73(17) 2_655 2_655 ?
O1 Ce1 C4 108.73(17) . . ?
O1 Ce1 C5 134.67(16) . . ?
O1 Ce1 C5 104.77(16) 2_655 . ?
O1 Ce1 C5 104.78(16) . 2_655 ?
O1 Ce1 C5 134.67(16) 2_655 2_655 ?
C1 Ce1 C1 81.9(3) . 2_655 ?
C1 Ce1 C3 129.4(2) . 2_655 ?
C1 Ce1 C3 47.4(2) . . ?
C1 Ce1 C3 47.4(2) 2_655 2_655 ?
C1 Ce1 C3 129.4(2) 2_655 . ?
C1 Ce1 C4 47.22(19) . . ?
C1 Ce1 C4 47.22(19) 2_655 2_655 ?
C1 Ce1 C4 117.34(19) 2_655 . ?
C1 Ce1 C4 117.35(19) . 2_655 ?
C1 Ce1 C5 88.62(19) 2_655 . ?
C1 Ce1 C5 29.16(18) . . ?
C1 Ce1 C5 88.63(19) . 2_655 ?
C1 Ce1 C5 29.16(18) 2_655 2_655 ?
C2 Ce1 C1 105.5(2) 2_655 . ?
C2 Ce1 C1 105.5(2) . 2_655 ?
C2 Ce1 C1 29.22(19) . . ?
C2 Ce1 C1 29.22(19) 2_655 2_655 ?
C2 Ce1 C2 132.7(3) . 2_655 ?
C2 Ce1 C3 28.8(2) . . ?
C2 Ce1 C3 28.8(2) 2_655 2_655 ?
C2 Ce1 C3 148.7(2) 2_655 . ?
C2 Ce1 C3 148.7(2) . 2_655 ?
C2 Ce1 C4 124.0(2) 2_655 . ?
C2 Ce1 C4 47.5(2) 2_655 2_655 ?
C2 Ce1 C4 124.0(2) . 2_655 ?
C2 Ce1 C4 47.5(2) . . ?
C2 Ce1 C5 100.7(2) . 2_655 ?
C2 Ce1 C5 100.7(2) 2_655 . ?
C2 Ce1 C5 48.47(19) 2_655 2_655 ?
C2 Ce1 C5 48.47(19) . . ?
C3 Ce1 C3 176.8(3) . 2_655 ?
C3 Ce1 C4 28.74(19) . . ?
C3 Ce1 C4 150.3(2) . 2_655 ?
C3 Ce1 C4 150.3(2) 2_655 . ?
C3 Ce1 C4 28.73(19) 2_655 2_655 ?
C3 Ce1 C5 129.5(2) . 2_655 ?
C3 Ce1 C5 129.5(2) 2_655 . ?
C3 Ce1 C5 48.02(19) . . ?
C3 Ce1 C5 48.02(19) 2_655 2_655 ?
C4 Ce1 C4 163.3(3) . 2_655 ?
C4 Ce1 C5 28.95(17) 2_655 2_655 ?
C4 Ce1 C5 134.59(18) 2_655 . ?
C4 Ce1 C5 134.59(18) . 2_655 ?
C4 Ce1 C5 28.95(17) . . ?
C5 Ce1 C5 107.1(2) . 2_655 ?
O1 Ce2 O1 72.28(19) . 2_655 ?
O1 Ce2 C9 85.54(16) . 2_655 ?
O1 Ce2 C9 106.22(17) 2_655 2_655 ?
O1 Ce2 C9 106.22(16) . . ?
O1 Ce2 C9 85.54(16) 2_655 . ?
O1 Ce2 C10 84.66(17) 2_655 2_655 ?
O1 Ce2 C10 96.82(18) 2_655 . ?
O1 Ce2 C10 96.82(18) . 2_655 ?
O1 Ce2 C10 84.66(17) . . ?
O1 Ce2 C11 125.61(18) . 2_655 ?
O1 Ce2 C11 125.61(18) 2_655 . ?
O1 Ce2 C11 93.90(17) 2_655 2_655 ?
O1 Ce2 C11 93.90(17) . . ?
O1 Ce2 C12 132.11(16) . 2_655 ?
O1 Ce2 C12 132.11(16) 2_655 . ?
O1 Ce2 C12 122.86(17) 2_655 2_655 ?
O1 Ce2 C12 122.86(17) . . ?
O1 Ce2 C13 104.81(15) . 2_655 ?
O1 Ce2 C13 132.74(16) 2_655 2_655 ?
O1 Ce2 C13 132.74(16) . . ?
O1 Ce2 C13 104.81(15) 2_655 . ?
C9 Ce2 C9 165.7(3) . 2_655 ?
C9 Ce2 C13 136.77(19) . 2_655 ?
C9 Ce2 C13 29.19(17) 2_655 2_655 ?
C9 Ce2 C13 136.77(19) 2_655 . ?
C9 Ce2 C13 29.19(17) . . ?
C10 Ce2 C9 150.8(2) 2_655 . ?
C10 Ce2 C9 28.71(19) . . ?
C10 Ce2 C9 28.71(19) 2_655 2_655 ?
C10 Ce2 C9 150.8(2) . 2_655 ?
C10 Ce2 C10 178.2(3) 2_655 . ?
C10 Ce2 C13 130.31(19) 2_655 . ?
C10 Ce2 C13 130.31(19) . 2_655 ?
C10 Ce2 C13 48.28(18) 2_655 2_655 ?
C10 Ce2 C13 48.28(18) . . ?
C11 Ce2 C9 47.2(2) . . ?
C11 Ce2 C9 125.3(2) 2_655 . ?
C11 Ce2 C9 47.2(2) 2_655 2_655 ?
C11 Ce2 C9 125.3(2) . 2_655 ?
C11 Ce2 C10 28.79(19) . . ?
C11 Ce2 C10 149.7(2) . 2_655 ?
C11 Ce2 C10 28.79(19) 2_655 2_655 ?
C11 Ce2 C10 149.7(2) 2_655 . ?
C11 Ce2 C11 132.5(3) 2_655 . ?
C11 Ce2 C13 48.23(18) 2_655 2_655 ?
C11 Ce2 C13 48.23(18) . . ?
C11 Ce2 C13 101.56(19) . 2_655 ?
C11 Ce2 C13 101.56(19) 2_655 . ?
C12 Ce2 C9 119.26(18) . 2_655 ?
C12 Ce2 C9 119.26(18) 2_655 . ?
C12 Ce2 C9 47.45(18) 2_655 2_655 ?
C12 Ce2 C9 47.45(18) . . ?
C12 Ce2 C10 130.4(2) . 2_655 ?
C12 Ce2 C10 47.78(19) 2_655 2_655 ?
C12 Ce2 C10 130.4(2) 2_655 . ?
C12 Ce2 C10 47.78(19) . . ?
C12 Ce2 C11 29.09(18) . . ?
C12 Ce2 C11 105.6(2) . 2_655 ?
C12 Ce2 C11 105.6(2) 2_655 . ?
C12 Ce2 C11 29.09(18) 2_655 2_655 ?
C12 Ce2 C12 82.6(3) . 2_655 ?
C12 Ce2 C13 90.21(18) . 2_655 ?
C12 Ce2 C13 29.23(16) 2_655 2_655 ?
C12 Ce2 C13 29.23(17) . . ?
C12 Ce2 C13 90.21(18) 2_655 . ?
C13 Ce2 C13 109.3(2) 2_655 . ?
C6 Si1 C5 115.1(3) . . ?
C7 Si1 C5 108.4(4) . . ?
C7 Si1 C6 108.2(5) . . ?
C7 Si1 C8 109.9(5) . . ?
C8 Si1 C5 107.5(4) . . ?
C8 Si1 C6 107.6(4) . . ?
C13 Si2 C16 108.1(4) . . ?
C14 Si2 C13 107.7(3) . . ?
C14 Si2 C16 111.2(5) . . ?
C15 Si2 C13 114.1(3) . . ?
C15 Si2 C14 107.9(4) . . ?
C15 Si2 C16 107.9(4) . . ?
Ce1 O1 Ce2 107.58(15) . . ?
C17 O1 Ce1 141.2(7) . . ?
C17 O1 Ce2 111.2(7) . . ?
C17A O1 Ce1 109.3(6) . . ?
C17A O1 Ce2 143.1(6) . . ?
Ce1 C1 H1 113.8 . . ?
C2 C1 Ce1 75.4(4) . . ?
C2 C1 H1 125.0 . . ?
C2 C1 C5 109.9(6) . . ?
C5 C1 Ce1 77.8(3) . . ?
C5 C1 H1 125.0 . . ?
Ce1 C2 H2 114.2 . . ?
C1 C2 Ce1 75.4(3) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 Ce1 76.4(4) . . ?
C3 C2 C1 107.2(6) . . ?
C3 C2 H2 126.4 . . ?
Ce1 C3 H3 115.2 . . ?
C2 C3 Ce1 74.8(4) . . ?
C2 C3 H3 125.8 . . ?
C2 C3 C4 108.5(6) . . ?
C4 C3 Ce1 76.4(3) . . ?
C4 C3 H3 125.8 . . ?
Ce1 C4 H4 115.5 . . ?
C3 C4 Ce1 74.9(4) . . ?
C3 C4 H4 125.2 . . ?
C3 C4 C5 109.6(6) . . ?
C5 C4 Ce1 76.4(3) . . ?
C5 C4 H4 125.2 . . ?
Si1 C5 Ce1 125.4(3) . . ?
C1 C5 Ce1 73.0(3) . . ?
C1 C5 Si1 126.7(5) . . ?
C4 C5 Ce1 74.7(3) . . ?
C4 C5 Si1 127.5(5) . . ?
C4 C5 C1 104.8(6) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Ce2 C9 H9 115.4 . . ?
C10 C9 Ce2 75.5(4) . . ?
C10 C9 H9 125.0 . . ?
C10 C9 C13 110.0(6) . . ?
C13 C9 Ce2 76.0(3) . . ?
C13 C9 H9 125.0 . . ?
Ce2 C10 H10 115.2 . . ?
C9 C10 Ce2 75.8(4) . . ?
C9 C10 H10 126.3 . . ?
C11 C10 Ce2 75.1(4) . . ?
C11 C10 C9 107.5(6) . . ?
C11 C10 H10 126.3 . . ?
Ce2 C11 H11 115.0 . . ?
C10 C11 Ce2 76.1(4) . . ?
C10 C11 H11 125.8 . . ?
C10 C11 C12 108.3(6) . . ?
C12 C11 Ce2 75.2(3) . . ?
C12 C11 H11 125.8 . . ?
Ce2 C12 H12 114.0 . . ?
C11 C12 Ce2 75.7(3) . . ?
C11 C12 H12 125.4 . . ?
C11 C12 C13 109.1(6) . . ?
C13 C12 Ce2 76.9(3) . . ?
C13 C12 H12 125.4 . . ?
Si2 C13 Ce2 126.5(3) . . ?
C9 C13 Ce2 74.8(3) . . ?
C9 C13 Si2 126.4(5) . . ?
C12 C13 Ce2 73.8(3) . . ?
C12 C13 Si2 127.2(5) . . ?
C12 C13 C9 105.1(5) . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 H17 104.0 . . ?
O1 C17 C18 112.2(18) . . ?
O1 C17 C19 115.5(18) . . ?
C18 C17 H17 104.0 . . ?
C19 C17 H17 104.0 . . ?
C19 C17 C18 115(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C17A H17A 107.2 . . ?
O1 C17A C18A 111.6(19) . . ?
O1 C17A C19A 111.0(18) . . ?
C18A C17A H17A 107.2 . . ?
C19A C17A H17A 107.2 . . ?
C19A C17A C18A 112(2) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
O2 Ce3 O2 72.6(2) 2 . ?
O2 Ce3 C00S 105.63(16) . 2 ?
O2 Ce3 C00S 129.90(16) 2 2 ?
O2 Ce3 C00S 129.91(16) . . ?
O2 Ce3 C00S 105.63(16) 2 . ?
O2 Ce3 C20 133.41(17) 2 . ?
O2 Ce3 C20 133.41(17) . 2 ?
O2 Ce3 C20 122.04(18) . . ?
O2 Ce3 C20 122.04(18) 2 2 ?
O2 Ce3 C21 129.56(19) 2 . ?
O2 Ce3 C21 129.55(19) . 2 ?
O2 Ce3 C21 93.32(18) 2 2 ?
O2 Ce3 C21 93.32(18) . . ?
O2 Ce3 C22 82.63(18) . . ?
O2 Ce3 C22 100.9(2) . 2 ?
O2 Ce3 C22 82.62(18) 2 2 ?
O2 Ce3 C22 100.9(2) 2 . ?
O2 Ce3 C23 87.48(17) 2 . ?
O2 Ce3 C23 102.53(18) 2 2 ?
O2 Ce3 C23 102.53(18) . . ?
O2 Ce3 C23 87.48(17) . 2 ?
C00S Ce3 C00S 111.2(3) 2 . ?
C20 Ce3 C00S 91.21(19) 2 . ?
C20 Ce3 C00S 28.98(17) . . ?
C20 Ce3 C00S 91.21(19) . 2 ?
C20 Ce3 C00S 28.98(17) 2 2 ?
C20 Ce3 C20 81.9(3) . 2 ?
C21 Ce3 C00S 48.06(18) . . ?
C21 Ce3 C00S 48.06(18) 2 2 ?
C21 Ce3 C00S 100.4(2) . 2 ?
C21 Ce3 C00S 100.4(2) 2 . ?
C21 Ce3 C20 28.72(19) 2 2 ?
C21 Ce3 C20 103.1(2) 2 . ?
C21 Ce3 C20 103.1(2) . 2 ?
C21 Ce3 C20 28.72(19) . . ?
C21 Ce3 C21 128.9(3) . 2 ?
C21 Ce3 C23 47.6(2) . . ?
C21 Ce3 C23 125.5(2) 2 . ?
C21 Ce3 C23 125.5(2) . 2 ?
C21 Ce3 C23 47.6(2) 2 2 ?
C22 Ce3 C00S 128.9(2) 2 . ?
C22 Ce3 C00S 47.84(19) . . ?
C22 Ce3 C00S 47.84(19) 2 2 ?
C22 Ce3 C00S 128.9(2) . 2 ?
C22 Ce3 C20 47.0(2) . . ?
C22 Ce3 C20 128.6(2) . 2 ?
C22 Ce3 C20 128.7(2) 2 . ?
C22 Ce3 C20 47.0(2) 2 2 ?
C22 Ce3 C21 28.6(2) . . ?
C22 Ce3 C21 28.6(2) 2 2 ?
C22 Ce3 C21 147.7(2) 2 . ?
C22 Ce3 C21 147.7(2) . 2 ?
C22 Ce3 C22 175.6(3) . 2 ?
C22 Ce3 C23 150.4(2) . 2 ?
C22 Ce3 C23 150.4(2) 2 . ?
C22 Ce3 C23 28.6(2) 2 2 ?
C22 Ce3 C23 28.6(2) . . ?
C23 Ce3 C00S 29.61(18) 2 2 ?
C23 Ce3 C00S 29.61(18) . . ?
C23 Ce3 C00S 138.43(19) . 2 ?
C23 Ce3 C00S 138.43(19) 2 . ?
C23 Ce3 C20 47.62(19) 2 2 ?
C23 Ce3 C20 120.8(2) 2 . ?
C23 Ce3 C20 120.8(2) . 2 ?
C23 Ce3 C20 47.62(19) . . ?
C23 Ce3 C23 167.7(3) 2 . ?
O2 Ce4 O2 71.79(19) 2 . ?
O2 Ce4 C27 105.55(18) . 2 ?
O2 Ce4 C27 88.63(19) . . ?
O2 Ce4 C27 105.55(18) 2 . ?
O2 Ce4 C27 88.63(19) 2 2 ?
O2 Ce4 C28 98.2(2) 2 2 ?
O2 Ce4 C28 83.87(19) 2 . ?
O2 Ce4 C28 98.2(2) . . ?
O2 Ce4 C28 83.87(19) . 2 ?
O2 Ce4 C29 91.43(19) 2 . ?
O2 Ce4 C29 127.3(2) 2 2 ?
O2 Ce4 C29 127.3(2) . . ?
O2 Ce4 C29 91.43(19) . 2 ?
O2 Ce4 C30 120.33(19) 2 . ?
O2 Ce4 C30 134.85(19) . . ?
O2 Ce4 C30 120.33(19) . 2 ?
O2 Ce4 C30 134.85(19) 2 2 ?
O2 Ce4 C31 131.05(17) 2 . ?
O2 Ce4 C31 131.05(17) . 2 ?
O2 Ce4 C31 108.41(17) 2 2 ?
O2 Ce4 C31 108.41(17) . . ?
C27 Ce4 C27 162.7(3) 2 . ?
C27 Ce4 C31 134.0(2) . 2 ?
C27 Ce4 C31 28.87(19) 2 2 ?
C27 Ce4 C31 134.0(2) 2 . ?
C27 Ce4 C31 28.87(19) . . ?
C28 Ce4 C27 27.7(2) . . ?
C28 Ce4 C27 27.7(2) 2 2 ?
C28 Ce4 C27 151.5(2) . 2 ?
C28 Ce4 C27 151.5(2) 2 . ?
C28 Ce4 C28 177.5(3) . 2 ?
C28 Ce4 C29 148.8(3) . 2 ?
C28 Ce4 C29 29.2(2) . . ?
C28 Ce4 C29 148.8(3) 2 . ?
C28 Ce4 C29 29.2(2) 2 2 ?
C28 Ce4 C30 130.4(2) . 2 ?
C28 Ce4 C30 47.1(2) 2 2 ?
C28 Ce4 C30 47.1(2) . . ?
C28 Ce4 C30 130.4(2) 2 . ?
C28 Ce4 C31 47.2(2) . . ?
C28 Ce4 C31 130.8(2) . 2 ?
C28 Ce4 C31 47.2(2) 2 2 ?
C28 Ce4 C31 130.8(2) 2 . ?
C29 Ce4 C27 124.2(2) . 2 ?
C29 Ce4 C27 47.3(2) . . ?
C29 Ce4 C27 124.2(2) 2 . ?
C29 Ce4 C27 47.3(2) 2 2 ?
C29 Ce4 C29 134.2(4) 2 . ?
C29 Ce4 C30 107.0(3) . 2 ?
C29 Ce4 C30 107.0(3) 2 . ?
C29 Ce4 C30 29.0(2) 2 2 ?
C29 Ce4 C30 29.0(2) . . ?
C29 Ce4 C31 101.6(2) 2 . ?
C29 Ce4 C31 48.0(2) . . ?
C29 Ce4 C31 101.6(2) . 2 ?
C29 Ce4 C31 48.0(2) 2 2 ?
C30 Ce4 C27 46.8(2) . . ?
C30 Ce4 C27 46.8(2) 2 2 ?
C30 Ce4 C27 117.4(2) . 2 ?
C30 Ce4 C27 117.4(2) 2 . ?
C30 Ce4 C30 83.3(3) . 2 ?
C30 Ce4 C31 88.9(2) 2 . ?
C30 Ce4 C31 28.66(19) . . ?
C30 Ce4 C31 88.9(2) . 2 ?
C30 Ce4 C31 28.66(19) 2 2 ?
C31 Ce4 C31 106.2(3) . 2 ?
C00S Si3 C24 108.5(4) . . ?
C00S Si3 C26 108.9(4) . . ?
C24 Si3 C26 108.3(5) . . ?
C25 Si3 C00S 112.9(3) . . ?
C25 Si3 C24 108.8(5) . . ?
C25 Si3 C26 109.4(5) . . ?
C31 Si4 C33 114.3(5) . . ?
C31 Si4 C33A 102.0(11) . . ?
C32 Si4 C31 110.4(5) . . ?
C32 Si4 C33 106.2(9) . . ?
C32 Si4 C34 109.4(8) . . ?
C34 Si4 C31 110.9(5) . . ?
C34 Si4 C33 105.4(8) . . ?
C32A Si4 C31 106.0(14) . . ?
C32A Si4 C33A 103.6(18) . . ?
C34A Si4 C31 110.9(10) . . ?
C34A Si4 C32A 125.9(19) . . ?
C34A Si4 C33A 105.7(18) . . ?
Ce3 O2 Ce4 107.81(15) . . ?
C35 O2 Ce3 140.6(4) . . ?
C35 O2 Ce4 111.6(4) . . ?
Si3 C00S Ce3 126.3(3) . . ?
C20 C00S Ce3 74.4(3) . . ?
C20 C00S Si3 127.4(5) . . ?
C20 C00S C23 104.8(6) . . ?
C23 C00S Ce3 73.2(3) . . ?
C23 C00S Si3 126.7(5) . . ?
Ce3 C20 H20 115.9 . . ?
C00S C20 Ce3 76.6(4) . . ?
C00S C20 H20 125.2 . . ?
C21 C20 Ce3 74.1(4) . . ?
C21 C20 C00S 109.5(6) . . ?
C21 C20 H20 125.2 . . ?
Ce3 C21 H21 113.6 . . ?
C20 C21 Ce3 77.2(4) . . ?
C20 C21 H21 126.2 . . ?
C22 C21 Ce3 75.4(4) . . ?
C22 C21 C20 107.7(6) . . ?
C22 C21 H21 126.2 . . ?
Ce3 C22 H22 114.5 . . ?
C21 C22 Ce3 75.9(4) . . ?
C21 C22 H22 125.0 . . ?
C21 C22 C23 110.0(6) . . ?
C23 C22 Ce3 76.6(4) . . ?
C23 C22 H22 125.0 . . ?
Ce3 C23 H23 114.3 . . ?
C00S C23 Ce3 77.2(3) . . ?
C00S C23 H23 126.0 . . ?
C22 C23 Ce3 74.8(4) . . ?
C22 C23 C00S 108.0(6) . . ?
C22 C23 H23 126.0 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Ce4 C27 H27 115.2 . . ?
C28 C27 Ce4 74.6(4) . . ?
C28 C27 H27 125.0 . . ?
C28 C27 C31 109.9(7) . . ?
C31 C27 Ce4 77.1(4) . . ?
C31 C27 H27 125.0 . . ?
Ce4 C28 H28 113.5 . . ?
C27 C28 Ce4 77.6(4) . . ?
C27 C28 H28 125.1 . . ?
C27 C28 C29 109.8(7) . . ?
C29 C28 Ce4 75.9(4) . . ?
C29 C28 H28 125.1 . . ?
Ce4 C29 H29 114.3 . . ?
C28 C29 Ce4 74.9(4) . . ?
C28 C29 H29 127.3 . . ?
C30 C29 Ce4 76.3(4) . . ?
C30 C29 C28 105.4(7) . . ?
C30 C29 H29 127.3 . . ?
Ce4 C30 H30 114.9 . . ?
C29 C30 Ce4 74.7(4) . . ?
C29 C30 H30 125.0 . . ?
C31 C30 Ce4 77.3(4) . . ?
C31 C30 C29 109.9(7) . . ?
C31 C30 H30 125.0 . . ?
Si4 C31 Ce4 128.5(3) . . ?
C27 C31 Ce4 74.0(4) . . ?
C27 C31 Si4 126.0(6) . . ?
C30 C31 Ce4 74.0(4) . . ?
C30 C31 Si4 127.3(6) . . ?
C30 C31 C27 105.0(6) . . ?
O2 C35 H35 104.9 . . ?
O2 C35 C36 114.3(6) . . ?
O2 C35 C37 112.8(6) . . ?
C36 C35 H35 104.9 . . ?
C36 C35 C37 114.0(6) . . ?
C37 C35 H35 104.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C32A H32D 109.5 . . ?
Si4 C32A H32E 109.5 . . ?
Si4 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
Si4 C33A H33D 109.5 . . ?
Si4 C33A H33E 109.5 . . ?
Si4 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
Si4 C34A H34D 109.5 . . ?
Si4 C34A H34E 109.5 . . ?
Si4 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C17 C18 -74(3) . . . . ?
Ce1 O1 C17 C19 61(3) . . . . ?
Ce1 O1 C17A C18A -125(3) . . . . ?
Ce1 O1 C17A C19A 109(3) . . . . ?
Ce1 C1 C2 C3 -70.5(4) . . . . ?
Ce1 C1 C5 Si1 -121.9(5) . . . . ?
Ce1 C1 C5 C4 68.5(4) . . . . ?
Ce1 C2 C3 C4 -69.7(4) . . . . ?
Ce1 C3 C4 C5 -69.2(4) . . . . ?
Ce1 C4 C5 Si1 123.2(5) . . . . ?
Ce1 C4 C5 C1 -67.3(4) . . . . ?
Ce2 O1 C17 C18 109(3) . . . . ?
Ce2 O1 C17 C19 -116(3) . . . . ?
Ce2 O1 C17A C18A 52(3) . . . . ?
Ce2 O1 C17A C19A -74(3) . . . . ?
Ce2 C9 C10 C11 69.0(4) . . . . ?
Ce2 C9 C13 Si2 124.4(4) . . . . ?
Ce2 C9 C13 C12 -68.2(4) . . . . ?
Ce2 C10 C11 C12 68.9(4) . . . . ?
Ce2 C11 C12 C13 70.4(4) . . . . ?
Ce2 C12 C13 Si2 -123.9(4) . . . . ?
Ce2 C12 C13 C9 68.9(4) . . . . ?
C1 C2 C3 Ce1 69.8(4) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C2 C1 C5 Ce1 -69.3(4) . . . . ?
C2 C1 C5 Si1 168.8(5) . . . . ?
C2 C1 C5 C4 -0.8(7) . . . . ?
C2 C3 C4 Ce1 68.6(5) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C4 C5 Ce1 68.2(4) . . . . ?
C3 C4 C5 Si1 -168.6(5) . . . . ?
C3 C4 C5 C1 0.8(7) . . . . ?
C5 C1 C2 Ce1 70.9(4) . . . . ?
C5 C1 C2 C3 0.5(7) . . . . ?
C6 Si1 C5 Ce1 7.3(5) . . . . ?
C6 Si1 C5 C1 102.1(6) . . . . ?
C6 Si1 C5 C4 -90.6(6) . . . . ?
C7 Si1 C5 Ce1 128.6(5) . . . . ?
C7 Si1 C5 C1 -136.5(7) . . . . ?
C7 Si1 C5 C4 30.7(7) . . . . ?
C8 Si1 C5 Ce1 -112.6(4) . . . . ?
C8 Si1 C5 C1 -17.7(7) . . . . ?
C8 Si1 C5 C4 149.5(6) . . . . ?
C9 C10 C11 Ce2 -69.5(5) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C10 C9 C13 Ce2 68.6(4) . . . . ?
C10 C9 C13 Si2 -167.0(4) . . . . ?
C10 C9 C13 C12 0.4(7) . . . . ?
C10 C11 C12 Ce2 -69.6(5) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C11 C12 C13 Ce2 -69.6(4) . . . . ?
C11 C12 C13 Si2 166.5(4) . . . . ?
C11 C12 C13 C9 -0.8(7) . . . . ?
C13 C9 C10 Ce2 -68.9(4) . . . . ?
C13 C9 C10 C11 0.1(7) . . . . ?
C14 Si2 C13 Ce2 -117.5(4) . . . . ?
C14 Si2 C13 C9 144.5(6) . . . . ?
C14 Si2 C13 C12 -20.2(7) . . . . ?
C15 Si2 C13 Ce2 2.3(5) . . . . ?
C15 Si2 C13 C9 -95.8(6) . . . . ?
C15 Si2 C13 C12 99.5(6) . . . . ?
C16 Si2 C13 Ce2 122.3(4) . . . . ?
C16 Si2 C13 C9 24.3(6) . . . . ?
C16 Si2 C13 C12 -140.4(6) . . . . ?
Ce3 O2 C35 C36 64.5(9) . . . . ?
Ce3 O2 C35 C37 -67.7(9) . . . . ?
Ce3 C00S C20 C21 -67.5(5) . . . . ?
Ce3 C00S C23 C22 69.1(5) . . . . ?
Ce3 C20 C21 C22 -69.9(5) . . . . ?
Ce3 C21 C22 C23 -69.8(5) . . . . ?
Ce3 C22 C23 C00S -70.7(4) . . . . ?
Ce4 O2 C35 C36 -115.6(6) . . . . ?
Ce4 O2 C35 C37 112.2(6) . . . . ?
Ce4 C27 C28 C29 69.9(5) . . . . ?
Ce4 C27 C31 Si4 126.3(5) . . . . ?
Ce4 C27 C31 C30 -68.1(4) . . . . ?
Ce4 C28 C29 C30 70.8(5) . . . . ?
Ce4 C29 C30 C31 70.0(5) . . . . ?
Ce4 C30 C31 Si4 -126.5(5) . . . . ?
Ce4 C30 C31 C27 68.1(4) . . . . ?
Si3 C00S C20 Ce3 -124.1(5) . . . . ?
Si3 C00S C20 C21 168.4(5) . . . . ?
Si3 C00S C23 Ce3 123.2(5) . . . . ?
Si3 C00S C23 C22 -167.7(5) . . . . ?
C00S C20 C21 Ce3 69.2(5) . . . . ?
C00S C20 C21 C22 -0.8(7) . . . . ?
C20 C00S C23 Ce3 -68.2(4) . . . . ?
C20 C00S C23 C22 0.9(7) . . . . ?
C20 C21 C22 Ce3 71.1(5) . . . . ?
C20 C21 C22 C23 1.4(8) . . . . ?
C21 C22 C23 Ce3 69.3(5) . . . . ?
C21 C22 C23 C00S -1.4(8) . . . . ?
C23 C00S C20 Ce3 67.4(4) . . . . ?
C23 C00S C20 C21 -0.1(7) . . . . ?
C24 Si3 C00S Ce3 114.1(5) . . . . ?
C24 Si3 C00S C20 -147.7(6) . . . . ?
C24 Si3 C00S C23 18.3(7) . . . . ?
C25 Si3 C00S Ce3 -6.5(5) . . . . ?
C25 Si3 C00S C20 91.6(7) . . . . ?
C25 Si3 C00S C23 -102.3(6) . . . . ?
C26 Si3 C00S Ce3 -128.2(5) . . . . ?
C26 Si3 C00S C20 -30.1(7) . . . . ?
C26 Si3 C00S C23 136.0(6) . . . . ?
C27 C28 C29 Ce4 -71.0(5) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C27 C31 Ce4 68.1(5) . . . . ?
C28 C27 C31 Si4 -165.6(5) . . . . ?
C28 C27 C31 C30 0.0(8) . . . . ?
C28 C29 C30 Ce4 -69.8(5) . . . . ?
C28 C29 C30 C31 0.3(8) . . . . ?
C29 C30 C31 Ce4 -68.3(5) . . . . ?
C29 C30 C31 Si4 165.2(5) . . . . ?
C29 C30 C31 C27 -0.2(8) . . . . ?
C31 C27 C28 Ce4 -69.7(5) . . . . ?
C31 C27 C28 C29 0.1(8) . . . . ?
C32 Si4 C31 Ce4 -162.7(9) . . . . ?
C32 Si4 C31 C27 99.0(10) . . . . ?
C32 Si4 C31 C30 -63.4(10) . . . . ?
C33 Si4 C31 Ce4 -43.1(9) . . . . ?
C33 Si4 C31 C27 -141.4(9) . . . . ?
C33 Si4 C31 C30 56.2(10) . . . . ?
C34 Si4 C31 Ce4 75.9(7) . . . . ?
C34 Si4 C31 C27 -22.4(9) . . . . ?
C34 Si4 C31 C30 175.2(8) . . . . ?
C32A Si4 C31 Ce4 150.2(16) . . . . ?
C32A Si4 C31 C27 51.9(17) . . . . ?
C32A Si4 C31 C30 -110.5(17) . . . . ?
C33A Si4 C31 Ce4 -101.7(13) . . . . ?
C33A Si4 C31 C27 160.0(14) . . . . ?
C33A Si4 C31 C30 -2.4(15) . . . . ?
C34A Si4 C31 Ce4 10.4(15) . . . . ?
C34A Si4 C31 C27 -87.8(16) . . . . ?
C34A Si4 C31 C30 109.8(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_mo_dh20240319_b_0m
_database_code_depnum_ccdc_archive 'CCDC 2372726'
loop_
_audit_author_name
_audit_author_address
'Jerome Robinson'
;Brown University
United States of America
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-07-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        "[La(Cp')2(OiPr)]2"
_chemical_formula_moiety         '2(C19 H33 La O Si2)'
_chemical_formula_sum            'C38 H66 La2 O2 Si4'
_chemical_formula_weight         945.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   18.0071(7)
_cell_length_b                   13.8430(6)
_cell_length_c                   18.6821(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.345(2)
_cell_angle_gamma                90
_cell_volume                     4565.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9426
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.672
_cell_measurement_theta_min      2.668
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1154 before and 0.0806 after correction.
The Ratio of minimum to maximum transmission is 0.8676.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            208523
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.181
_diffrn_reflns_theta_min         2.056
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9342
_reflns_number_total             10533
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         10533
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+2.2662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O1-C17A \\sim O1-C17B
 with sigma of 0.02
 C17A-C19 \\sim C17B-C19
 with sigma of 0.02
 C17A-C18 \\sim C17B-C18
 with sigma of 0.02
 Si4-C33 \\sim Si4-C33A
 with sigma of 0.02
 Si4-C34 \\sim Si4-C34A
 with sigma of 0.02
 Si4-C35 \\sim Si4-C35A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 Si4, C33, C34, C35, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C17B)=
 Sof(H17B)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C17A)=
 Sof(H17A)=FVAR(1)
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(2)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C17A(H17A), C17B(H17B), C36(H36)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22), C23(H23), C28(H28), C29(H29), C30(H30), C31(H31)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C18(H18D,H18E,
 H18F), C19(H19A,H19B,H19C), C19(H19D,H19E,H19F), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C33A(H33D,H33E,
 H33F), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
La1 La 0.750000 0.53349(2) 0.750000 0.02108(4) Uani 1 2 d S T P A .
La2 La 0.750000 0.80885(2) 0.750000 0.01990(4) Uani 1 2 d S T P A .
Si1 Si 0.63508(3) 0.33566(3) 0.59626(3) 0.03269(10) Uani 1 1 d . . . . .
Si2 Si 0.85509(3) 0.99926(3) 0.62535(2) 0.02976(10) Uani 1 1 d . . . . .
O1 O 0.75652(6) 0.67060(7) 0.82643(6) 0.0262(2) Uani 1 1 d D . . . .
C1 C 0.64698(9) 0.38070(12) 0.75216(9) 0.0304(3) Uani 1 1 d . . . . .
H1 H 0.670002 0.321123 0.769315 0.036 Uiso 1 1 calc R U . A .
C2 C 0.62378(9) 0.45300(13) 0.79608(10) 0.0346(4) Uani 1 1 d . . . . .
H2 H 0.628676 0.450740 0.847618 0.041 Uiso 1 1 calc R U . A .
C3 C 0.59218(9) 0.52894(13) 0.75033(10) 0.0352(4) Uani 1 1 d . . . . .
H3 H 0.571811 0.587084 0.765424 0.042 Uiso 1 1 calc R U . A .
C4 C 0.59596(8) 0.50383(12) 0.67821(9) 0.0305(3) Uani 1 1 d . . . . .
H4 H 0.578332 0.542558 0.636331 0.037 Uiso 1 1 calc R U . A .
C5 C 0.63034(8) 0.41130(11) 0.67778(9) 0.0276(3) Uani 1 1 d . . . . .
C6 C 0.72059(12) 0.35689(16) 0.55595(11) 0.0472(5) Uani 1 1 d . . . . .
H6A H 0.722487 0.424959 0.542010 0.071 Uiso 1 1 calc R U . . .
H6B H 0.718015 0.316087 0.512665 0.071 Uiso 1 1 calc R U . . .
H6C H 0.766203 0.340774 0.592012 0.071 Uiso 1 1 calc R U . . .
C7 C 0.63587(15) 0.20679(15) 0.62526(14) 0.0594(6) Uani 1 1 d . . . . .
H7A H 0.680889 0.194546 0.663119 0.089 Uiso 1 1 calc R U . . .
H7B H 0.636893 0.164903 0.583175 0.089 Uiso 1 1 calc R U . . .
H7C H 0.590261 0.193149 0.644745 0.089 Uiso 1 1 calc R U . . .
C8 C 0.55007(15) 0.3613(2) 0.52455(14) 0.0763(8) Uani 1 1 d . . . . .
H8A H 0.504250 0.349788 0.544228 0.114 Uiso 1 1 calc R U . . .
H8B H 0.549968 0.318746 0.482596 0.114 Uiso 1 1 calc R U . . .
H8C H 0.551169 0.428798 0.509030 0.114 Uiso 1 1 calc R U . . .
C9 C 0.89855(9) 0.83263(11) 0.72189(9) 0.0285(3) Uani 1 1 d . . . . .
H9 H 0.910916 0.792106 0.684897 0.034 Uiso 1 1 calc R U . A .
C10 C 0.91027(9) 0.80959(12) 0.79652(10) 0.0332(4) Uani 1 1 d . . . . .
H10 H 0.931514 0.751354 0.818459 0.040 Uiso 1 1 calc R U . A .
C11 C 0.88498(9) 0.88804(13) 0.83279(9) 0.0333(4) Uani 1 1 d . . . . .
H11 H 0.886115 0.892305 0.883744 0.040 Uiso 1 1 calc R U . A .
C12 C 0.85767(9) 0.95919(11) 0.78062(8) 0.0281(3) Uani 1 1 d . . . . .
H12 H 0.837320 1.019894 0.790636 0.034 Uiso 1 1 calc R U . A .
C13 C 0.86535(8) 0.92582(11) 0.71025(8) 0.0242(3) Uani 1 1 d . . . . .
C14 C 0.93046(12) 0.96210(19) 0.57538(11) 0.0535(6) Uani 1 1 d . . . . .
H14A H 0.980293 0.971861 0.606780 0.080 Uiso 1 1 calc R U . . .
H14B H 0.926637 1.001205 0.531079 0.080 Uiso 1 1 calc R U . . .
H14C H 0.924072 0.893716 0.562030 0.080 Uiso 1 1 calc R U . . .
C15 C 0.86491(14) 1.12903(14) 0.65290(12) 0.0523(5) Uani 1 1 d . . . . .
H15A H 0.825121 1.146084 0.679683 0.079 Uiso 1 1 calc R U . . .
H15B H 0.860091 1.169574 0.609225 0.079 Uiso 1 1 calc R U . . .
H15C H 0.914661 1.139538 0.684249 0.079 Uiso 1 1 calc R U . . .
C16 C 0.76161(11) 0.98439(15) 0.56239(10) 0.0426(4) Uani 1 1 d . . . . .
H16A H 0.754152 0.916316 0.548423 0.064 Uiso 1 1 calc R U . . .
H16B H 0.760450 1.023777 0.518598 0.064 Uiso 1 1 calc R U . . .
H16C H 0.721113 1.005270 0.587086 0.064 Uiso 1 1 calc R U . . .
C18 C 0.69418(11) 0.66240(14) 0.92923(10) 0.0390(4) Uani 1 1 d D . . . .
H18A H 0.646926 0.675536 0.894528 0.058 Uiso 0.523(8) 1 calc R U P A 1
H18B H 0.692876 0.694486 0.975732 0.058 Uiso 0.523(8) 1 calc R U P A 1
H18C H 0.699817 0.592581 0.937133 0.058 Uiso 0.523(8) 1 calc R U P A 1
H18D H 0.687735 0.732331 0.933476 0.058 Uiso 0.477(8) 1 calc R U P A 2
H18E H 0.699299 0.632547 0.977522 0.058 Uiso 0.477(8) 1 calc R U P A 2
H18F H 0.649898 0.635359 0.896364 0.058 Uiso 0.477(8) 1 calc R U P A 2
C19 C 0.83564(11) 0.68089(13) 0.94680(9) 0.0375(4) Uani 1 1 d D . . . .
H19A H 0.842154 0.611053 0.954004 0.056 Uiso 0.523(8) 1 calc R U P A 1
H19B H 0.837779 0.712443 0.994120 0.056 Uiso 0.523(8) 1 calc R U P A 1
H19C H 0.876173 0.706205 0.923940 0.056 Uiso 0.523(8) 1 calc R U P A 1
H19D H 0.878730 0.668035 0.923301 0.056 Uiso 0.477(8) 1 calc R U P A 2
H19E H 0.843864 0.648808 0.994467 0.056 Uiso 0.477(8) 1 calc R U P A 2
H19F H 0.830816 0.750682 0.953423 0.056 Uiso 0.477(8) 1 calc R U P A 2
C17A C 0.76086(18) 0.7006(4) 0.89864(16) 0.0283(10) Uani 0.523(8) 1 d D . P A 1
H17A H 0.755233 0.772511 0.896809 0.034 Uiso 0.523(8) 1 calc R U P A 1
C17B C 0.76382(19) 0.6425(4) 0.89921(18) 0.0286(11) Uani 0.477(8) 1 d D . P A 2
H17B H 0.769426 0.570634 0.899491 0.034 Uiso 0.477(8) 1 calc R U P A 2
La3 La 0.750000 0.81394(2) 0.250000 0.02129(4) Uani 1 2 d S T P . .
La4 La 0.750000 0.53634(2) 0.250000 0.02417(4) Uani 1 2 d S T P . .
Si3 Si 0.61829(3) 0.99337(4) 0.35849(2) 0.03164(10) Uani 1 1 d . . . . .
Si4 Si 0.60888(3) 0.33303(4) 0.11325(3) 0.04214(13) Uani 1 1 d D . . . .
O2 O 0.67058(6) 0.67703(8) 0.24111(6) 0.0284(2) Uani 1 1 d . . . . .
C20 C 0.77951(9) 0.96826(12) 0.35301(9) 0.0313(3) Uani 1 1 d . . . . .
H20 H 0.785533 1.030086 0.332838 0.038 Uiso 1 1 calc R U . . .
C21 C 0.83795(9) 0.90123(14) 0.37610(9) 0.0355(4) Uani 1 1 d . . . . .
H21 H 0.889851 0.909888 0.374149 0.043 Uiso 1 1 calc R U . . .
C22 C 0.80631(10) 0.81959(13) 0.40243(9) 0.0354(4) Uani 1 1 d . . . . .
H22 H 0.832878 0.763049 0.421612 0.042 Uiso 1 1 calc R U . . .
C23 C 0.72837(10) 0.83600(12) 0.39549(8) 0.0298(3) Uani 1 1 d . . . . .
H23 H 0.693277 0.791890 0.409271 0.036 Uiso 1 1 calc R U . . .
C24 C 0.71005(9) 0.92884(11) 0.36465(8) 0.0263(3) Uani 1 1 d . . . . .
C25 C 0.56504(12) 0.93610(19) 0.42351(12) 0.0541(5) Uani 1 1 d . . . . .
H25A H 0.555994 0.867862 0.410755 0.081 Uiso 1 1 calc R U . . .
H25B H 0.516435 0.969202 0.420623 0.081 Uiso 1 1 calc R U . . .
H25C H 0.594730 0.941166 0.473304 0.081 Uiso 1 1 calc R U . . .
C26 C 0.63717(14) 1.12243(15) 0.38403(14) 0.0599(6) Uani 1 1 d . . . . .
H26A H 0.663603 1.126483 0.435069 0.090 Uiso 1 1 calc R U . . .
H26B H 0.589071 1.157533 0.377955 0.090 Uiso 1 1 calc R U . . .
H26C H 0.668750 1.151156 0.352499 0.090 Uiso 1 1 calc R U . . .
C27 C 0.55967(11) 0.98872(17) 0.26454(10) 0.0485(5) Uani 1 1 d . . . . .
H27A H 0.586393 1.021693 0.230656 0.073 Uiso 1 1 calc R U . . .
H27B H 0.511064 1.020824 0.264013 0.073 Uiso 1 1 calc R U . . .
H27C H 0.550726 0.921203 0.249532 0.073 Uiso 1 1 calc R U . . .
C28 C 0.76953(11) 0.38330(14) 0.15352(9) 0.0388(4) Uani 1 1 d . . . . .
H28 H 0.784954 0.323351 0.176456 0.047 Uiso 1 1 calc R U . . .
C29 C 0.81835(11) 0.45691(15) 0.13981(10) 0.0427(4) Uani 1 1 d . . . . .
H29 H 0.872107 0.455421 0.151837 0.051 Uiso 1 1 calc R U . . .
C30 C 0.77400(11) 0.53305(15) 0.10526(9) 0.0421(4) Uani 1 1 d . . . . .
H30 H 0.792268 0.592281 0.089705 0.050 Uiso 1 1 calc R U . . .
C31 C 0.69793(11) 0.50617(13) 0.09778(9) 0.0363(4) Uani 1 1 d . . . . .
H31 H 0.655793 0.544596 0.076039 0.044 Uiso 1 1 calc R U . . .
C32 C 0.69350(10) 0.41247(12) 0.12775(9) 0.0329(3) Uani 1 1 d . . . . .
C36 C 0.59394(9) 0.64591(13) 0.23231(9) 0.0328(3) Uani 1 1 d . . . . .
H36 H 0.593967 0.573695 0.231030 0.039 Uiso 1 1 calc R U . . .
C37 C 0.54702(10) 0.68069(14) 0.16089(11) 0.0416(4) Uani 1 1 d . . . . .
H37A H 0.545774 0.751462 0.160489 0.062 Uiso 1 1 calc R U . . .
H37B H 0.495320 0.655617 0.155469 0.062 Uiso 1 1 calc R U . . .
H37C H 0.569540 0.657537 0.120387 0.062 Uiso 1 1 calc R U . . .
C38 C 0.55998(10) 0.67654(14) 0.29706(11) 0.0432(5) Uani 1 1 d . . . . .
H38A H 0.591363 0.651792 0.342201 0.065 Uiso 1 1 calc R U . . .
H38B H 0.508603 0.650366 0.291583 0.065 Uiso 1 1 calc R U . . .
H38C H 0.558067 0.747211 0.299162 0.065 Uiso 1 1 calc R U . . .
C33 C 0.52098(16) 0.4075(3) 0.0884(2) 0.0846(12) Uani 0.868(4) 1 d D . P B 1
H33A H 0.477073 0.364918 0.074375 0.127 Uiso 0.868(4) 1 calc R U P B 1
H33B H 0.525145 0.449958 0.047388 0.127 Uiso 0.868(4) 1 calc R U P B 1
H33C H 0.514647 0.446796 0.130450 0.127 Uiso 0.868(4) 1 calc R U P B 1
C34 C 0.6119(2) 0.2489(3) 0.0371(2) 0.0989(16) Uani 0.868(4) 1 d D . P B 1
H34A H 0.564792 0.211504 0.026446 0.148 Uiso 0.868(4) 1 calc R U P B 1
H34B H 0.654969 0.204874 0.050690 0.148 Uiso 0.868(4) 1 calc R U P B 1
H34C H 0.617500 0.285716 -0.006372 0.148 Uiso 0.868(4) 1 calc R U P B 1
C35 C 0.6007(2) 0.2605(3) 0.19525(19) 0.0968(15) Uani 0.868(4) 1 d D . P B 1
H35A H 0.590682 0.303613 0.233864 0.145 Uiso 0.868(4) 1 calc R U P B 1
H35B H 0.648140 0.225484 0.212542 0.145 Uiso 0.868(4) 1 calc R U P B 1
H35C H 0.559003 0.214251 0.182502 0.145 Uiso 0.868(4) 1 calc R U P B 1
C33A C 0.5442(10) 0.3791(15) 0.1654(13) 0.073(6) Uani 0.132(4) 1 d D . P B 2
H33D H 0.533860 0.447321 0.153247 0.110 Uiso 0.132(4) 1 calc R U P B 2
H33E H 0.566196 0.373126 0.217529 0.110 Uiso 0.132(4) 1 calc R U P B 2
H33F H 0.496792 0.342375 0.154202 0.110 Uiso 0.132(4) 1 calc R U P B 2
C34A C 0.5837(14) 0.3218(17) 0.0128(7) 0.066(6) Uani 0.132(4) 1 d D . P B 2
H34D H 0.529666 0.306539 -0.001825 0.099 Uiso 0.132(4) 1 calc R U P B 2
H34E H 0.613664 0.269992 -0.003309 0.099 Uiso 0.132(4) 1 calc R U P B 2
H34F H 0.594316 0.382874 -0.009708 0.099 Uiso 0.132(4) 1 calc R U P B 2
C35A C 0.6502(10) 0.2143(11) 0.1488(14) 0.075(6) Uani 0.132(4) 1 d D . P B 2
H35D H 0.671408 0.219942 0.201111 0.113 Uiso 0.132(4) 1 calc R U P B 2
H35E H 0.690346 0.195868 0.122853 0.113 Uiso 0.132(4) 1 calc R U P B 2
H35F H 0.610470 0.164832 0.141039 0.113 Uiso 0.132(4) 1 calc R U P B 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
La1 O1 2.3642(10) . ?
La1 O1 2.3642(10) 2_656 ?
La1 C1 2.8189(15) 2_656 ?
La1 C1 2.8189(15) . ?
La1 C2 2.8139(15) . ?
La1 C2 2.8139(15) 2_656 ?
La1 C3 2.8439(16) 2_656 ?
La1 C3 2.8438(16) . ?
La1 C4 2.8631(15) 2_656 ?
La1 C4 2.8632(15) . ?
La1 C5 2.8601(15) 2_656 ?
La1 C5 2.8601(15) . ?
La2 O1 2.3768(10) . ?
La2 O1 2.3768(10) 2_656 ?
La2 C9 2.8446(15) . ?
La2 C9 2.8446(15) 2_656 ?
La2 C10 2.8457(16) 2_656 ?
La2 C10 2.8457(16) . ?
La2 C11 2.8324(16) . ?
La2 C11 2.8323(16) 2_656 ?
La2 C12 2.8251(15) . ?
La2 C12 2.8251(15) 2_656 ?
La2 C13 2.8452(14) 2_656 ?
La2 C13 2.8452(14) . ?
Si1 C5 1.8641(17) . ?
Si1 C6 1.866(2) . ?
Si1 C7 1.864(2) . ?
Si1 C8 1.859(2) . ?
Si2 C13 1.8622(15) . ?
Si2 C14 1.865(2) . ?
Si2 C15 1.868(2) . ?
Si2 C16 1.8655(19) . ?
O1 C17A 1.399(3) . ?
O1 C17B 1.395(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.409(2) . ?
C1 C5 1.427(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.423(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.405(2) . ?
C9 C13 1.420(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.426(2) . ?
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 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C18 C17A 1.523(4) . ?
C18 C17B 1.497(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C19 C17A 1.490(4) . ?
C19 C17B 1.514(4) . ?
C17A H17A 1.0000 . ?
C17B H17B 1.0000 . ?
La3 O2 2.3604(10) . ?
La3 O2 2.3604(10) 2_655 ?
La3 C20 2.8543(16) 2_655 ?
La3 C20 2.8543(16) . ?
La3 C21 2.8372(16) 2_655 ?
La3 C21 2.8373(16) . ?
La3 C22 2.8297(16) 2_655 ?
La3 C22 2.8298(16) . ?
La3 C23 2.8372(15) 2_655 ?
La3 C23 2.8371(15) . ?
La3 C24 2.8707(14) 2_655 ?
La3 C24 2.8708(14) . ?
La4 O2 2.4026(11) 2_655 ?
La4 O2 2.4026(11) . ?
La4 C28 2.8478(17) . ?
La4 C28 2.8478(17) 2_655 ?
La4 C29 2.8211(16) . ?
La4 C29 2.8211(16) 2_655 ?
La4 C30 2.8214(16) 2_655 ?
La4 C30 2.8214(16) . ?
La4 C31 2.8446(16) 2_655 ?
La4 C31 2.8446(16) . ?
La4 C32 2.8770(16) . ?
La4 C32 2.8771(16) 2_655 ?
Si3 C24 1.8617(16) . ?
Si3 C25 1.866(2) . ?
Si3 C26 1.863(2) . ?
Si3 C27 1.8627(19) . ?
Si4 C32 1.8554(18) . ?
Si4 C33 1.870(3) . ?
Si4 C34 1.848(3) . ?
Si4 C35 1.861(3) . ?
Si4 C33A 1.778(14) . ?
Si4 C34A 1.848(13) . ?
Si4 C35A 1.872(15) . ?
O2 C36 1.4240(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.406(2) . ?
C20 C24 1.420(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.420(2) . ?
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 H28 0.9500 . ?
C28 C29 1.402(3) . ?
C28 C32 1.418(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.421(2) . ?
C36 H36 1.0000 . ?
C36 C37 1.511(3) . ?
C36 C38 1.519(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 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
O1 La1 O1 73.19(5) . 2_656 ?
O1 La1 C1 131.03(4) . 2_656 ?
O1 La1 C1 123.25(4) 2_656 2_656 ?
O1 La1 C1 131.03(4) 2_656 . ?
O1 La1 C1 123.25(4) . . ?
O1 La1 C2 94.60(4) . . ?
O1 La1 C2 94.60(4) 2_656 2_656 ?
O1 La1 C2 123.75(5) 2_656 . ?
O1 La1 C2 123.75(5) . 2_656 ?
O1 La1 C3 86.98(4) . . ?
O1 La1 C3 86.98(4) 2_656 2_656 ?
O1 La1 C3 95.06(5) . 2_656 ?
O1 La1 C3 95.06(5) 2_656 . ?
O1 La1 C4 109.05(4) . . ?
O1 La1 C4 109.05(4) 2_656 2_656 ?
O1 La1 C4 84.48(4) . 2_656 ?
O1 La1 C4 84.48(4) 2_656 . ?
O1 La1 C5 104.28(4) 2_656 . ?
O1 La1 C5 104.28(4) . 2_656 ?
O1 La1 C5 134.67(4) . . ?
O1 La1 C5 134.67(4) 2_656 2_656 ?
C1 La1 C1 82.77(7) . 2_656 ?
C1 La1 C3 130.11(5) 2_656 . ?
C1 La1 C3 47.36(5) 2_656 2_656 ?
C1 La1 C3 47.36(5) . . ?
C1 La1 C3 130.11(5) . 2_656 ?
C1 La1 C4 117.73(5) 2_656 . ?
C1 La1 C4 47.12(5) . . ?
C1 La1 C4 117.73(5) . 2_656 ?
C1 La1 C4 47.12(5) 2_656 2_656 ?
C1 La1 C5 89.22(5) 2_656 . ?
C1 La1 C5 29.09(4) 2_656 2_656 ?
C1 La1 C5 89.22(5) . 2_656 ?
C1 La1 C5 29.10(5) . . ?
C2 La1 C1 28.96(5) . . ?
C2 La1 C1 106.31(5) 2_656 . ?
C2 La1 C1 106.31(5) . 2_656 ?
C2 La1 C1 28.96(5) 2_656 2_656 ?
C2 La1 C2 133.35(7) . 2_656 ?
C2 La1 C3 28.71(5) 2_656 2_656 ?
C2 La1 C3 28.71(5) . . ?
C2 La1 C3 149.27(5) . 2_656 ?
C2 La1 C3 149.27(5) 2_656 . ?
C2 La1 C4 124.49(5) 2_656 . ?
C2 La1 C4 47.17(5) 2_656 2_656 ?
C2 La1 C4 124.49(5) . 2_656 ?
C2 La1 C4 47.17(5) . . ?
C2 La1 C5 101.56(5) 2_656 . ?
C2 La1 C5 48.03(5) . . ?
C2 La1 C5 48.03(5) 2_656 2_656 ?
C2 La1 C5 101.56(5) . 2_656 ?
C3 La1 C3 177.46(7) . 2_656 ?
C3 La1 C4 28.52(5) 2_656 2_656 ?
C3 La1 C4 150.72(5) 2_656 . ?
C3 La1 C4 28.52(5) . . ?
C3 La1 C4 150.72(5) . 2_656 ?
C3 La1 C5 130.27(5) 2_656 . ?
C3 La1 C5 130.27(5) . 2_656 ?
C3 La1 C5 47.74(5) 2_656 2_656 ?
C3 La1 C5 47.74(5) . . ?
C4 La1 C4 163.51(6) 2_656 . ?
C5 La1 C4 28.80(4) 2_656 2_656 ?
C5 La1 C4 134.97(5) 2_656 . ?
C5 La1 C4 134.97(5) . 2_656 ?
C5 La1 C4 28.80(4) . . ?
C5 La1 C5 107.49(6) 2_656 . ?
O1 La2 O1 72.74(5) . 2_656 ?
O1 La2 C9 85.38(4) . 2_656 ?
O1 La2 C9 105.48(4) 2_656 2_656 ?
O1 La2 C9 85.38(4) 2_656 . ?
O1 La2 C9 105.49(4) . . ?
O1 La2 C10 96.53(5) . 2_656 ?
O1 La2 C10 83.81(4) 2_656 2_656 ?
O1 La2 C10 83.81(4) . . ?
O1 La2 C10 96.52(5) 2_656 . ?
O1 La2 C11 125.12(5) . 2_656 ?
O1 La2 C11 92.75(4) 2_656 2_656 ?
O1 La2 C11 92.75(4) . . ?
O1 La2 C11 125.12(5) 2_656 . ?
O1 La2 C12 131.73(4) . 2_656 ?
O1 La2 C12 121.38(4) . . ?
O1 La2 C12 121.38(4) 2_656 2_656 ?
O1 La2 C12 131.73(4) 2_656 . ?
O1 La2 C13 131.51(4) 2_656 2_656 ?
O1 La2 C13 104.70(4) 2_656 . ?
O1 La2 C13 131.51(4) . . ?
O1 La2 C13 104.70(4) . 2_656 ?
C9 La2 C9 166.71(6) . 2_656 ?
C9 La2 C10 28.59(5) . . ?
C9 La2 C10 151.31(5) 2_656 . ?
C9 La2 C10 151.31(5) . 2_656 ?
C9 La2 C10 28.59(5) 2_656 2_656 ?
C9 La2 C13 138.04(5) . 2_656 ?
C9 La2 C13 28.91(4) 2_656 2_656 ?
C9 La2 C13 28.91(4) . . ?
C9 La2 C13 138.04(4) 2_656 . ?
C10 La2 C10 179.59(7) . 2_656 ?
C11 La2 C9 126.26(5) . 2_656 ?
C11 La2 C9 47.07(5) 2_656 2_656 ?
C11 La2 C9 126.26(5) 2_656 . ?
C11 La2 C9 47.07(5) . . ?
C11 La2 C10 151.07(5) . 2_656 ?
C11 La2 C10 28.60(5) . . ?
C11 La2 C10 28.60(5) 2_656 2_656 ?
C11 La2 C10 151.07(5) 2_656 . ?
C11 La2 C11 134.46(7) 2_656 . ?
C11 La2 C13 103.26(5) . 2_656 ?
C11 La2 C13 47.94(4) 2_656 2_656 ?
C11 La2 C13 103.26(5) 2_656 . ?
C11 La2 C13 47.94(4) . . ?
C12 La2 C9 120.68(5) . 2_656 ?
C12 La2 C9 47.10(5) 2_656 2_656 ?
C12 La2 C9 120.68(5) 2_656 . ?
C12 La2 C9 47.10(5) . . ?
C12 La2 C10 47.24(5) 2_656 2_656 ?
C12 La2 C10 47.24(5) . . ?
C12 La2 C10 132.34(5) . 2_656 ?
C12 La2 C10 132.34(5) 2_656 . ?
C12 La2 C11 28.75(5) . . ?
C12 La2 C11 28.75(5) 2_656 2_656 ?
C12 La2 C11 107.85(5) . 2_656 ?
C12 La2 C11 107.85(5) 2_656 . ?
C12 La2 C12 85.10(7) 2_656 . ?
C12 La2 C13 29.12(4) 2_656 2_656 ?
C12 La2 C13 29.12(4) . . ?
C12 La2 C13 92.01(5) . 2_656 ?
C12 La2 C13 92.01(5) 2_656 . ?
C13 La2 C10 47.86(4) 2_656 2_656 ?
C13 La2 C10 131.83(5) 2_656 . ?
C13 La2 C10 131.83(5) . 2_656 ?
C13 La2 C10 47.86(4) . . ?
C13 La2 C13 110.62(6) 2_656 . ?
C5 Si1 C6 114.54(8) . . ?
C7 Si1 C5 107.40(9) . . ?
C7 Si1 C6 107.96(11) . . ?
C8 Si1 C5 108.55(10) . . ?
C8 Si1 C6 107.89(12) . . ?
C8 Si1 C7 110.50(14) . . ?
C13 Si2 C14 108.40(9) . . ?
C13 Si2 C15 107.59(8) . . ?
C13 Si2 C16 113.76(8) . . ?
C14 Si2 C15 111.38(11) . . ?
C14 Si2 C16 108.02(9) . . ?
C16 Si2 C15 107.74(10) . . ?
La1 O1 La2 107.03(4) . . ?
C17A O1 La1 143.9(2) . . ?
C17A O1 La2 109.1(2) . . ?
C17B O1 La1 110.4(2) . . ?
C17B O1 La2 142.5(3) . . ?
La1 C1 H1 114.3 . . ?
C2 C1 La1 75.32(9) . . ?
C2 C1 H1 125.5 . . ?
C2 C1 C5 109.07(15) . . ?
C5 C1 La1 77.05(9) . . ?
C5 C1 H1 125.5 . . ?
La1 C2 H2 113.8 . . ?
C1 C2 La1 75.71(9) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 La1 76.83(9) . . ?
C3 C2 C1 107.99(15) . . ?
C3 C2 H2 126.0 . . ?
La1 C3 H3 115.2 . . ?
C2 C3 La1 74.46(9) . . ?
C2 C3 H3 126.0 . . ?
C2 C3 C4 107.95(15) . . ?
C4 C3 La1 76.50(9) . . ?
C4 C3 H3 126.0 . . ?
La1 C4 H4 116.2 . . ?
C3 C4 La1 74.97(9) . . ?
C3 C4 H4 125.3 . . ?
C3 C4 C5 109.32(15) . . ?
C5 C4 La1 75.48(9) . . ?
C5 C4 H4 125.3 . . ?
Si1 C5 La1 124.50(7) . . ?
C1 C5 La1 73.85(9) . . ?
C1 C5 Si1 126.47(12) . . ?
C4 C5 La1 75.72(9) . . ?
C4 C5 Si1 126.87(12) . . ?
C4 C5 C1 105.66(14) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
La2 C9 H9 115.4 . . ?
C10 C9 La2 75.75(9) . . ?
C10 C9 H9 125.2 . . ?
C10 C9 C13 109.56(14) . . ?
C13 C9 La2 75.57(8) . . ?
C13 C9 H9 125.2 . . ?
La2 C10 H10 115.3 . . ?
C9 C10 La2 75.66(9) . . ?
C9 C10 H10 126.2 . . ?
C11 C10 La2 75.17(9) . . ?
C11 C10 C9 107.69(14) . . ?
C11 C10 H10 126.2 . . ?
La2 C11 H11 114.7 . . ?
C10 C11 La2 76.23(9) . . ?
C10 C11 H11 126.0 . . ?
C10 C11 C12 108.08(14) . . ?
C12 C11 La2 75.34(9) . . ?
C12 C11 H11 126.0 . . ?
La2 C12 H12 114.6 . . ?
C11 C12 La2 75.91(9) . . ?
C11 C12 H12 125.4 . . ?
C11 C12 C13 109.17(14) . . ?
C13 C12 La2 76.22(8) . . ?
C13 C12 H12 125.4 . . ?
Si2 C13 La2 125.29(7) . . ?
C9 C13 La2 75.52(8) . . ?
C9 C13 Si2 126.48(12) . . ?
C9 C13 C12 105.50(13) . . ?
C12 C13 La2 74.66(8) . . ?
C12 C13 Si2 126.67(12) . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C17A C18 H18A 109.5 . . ?
C17A C18 H18B 109.5 . . ?
C17A C18 H18C 109.5 . . ?
C17B C18 H18D 109.5 . . ?
C17B C18 H18E 109.5 . . ?
C17B C18 H18F 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C17A C19 H19A 109.5 . . ?
C17A C19 H19B 109.5 . . ?
C17A C19 H19C 109.5 . . ?
C17B C19 H19D 109.5 . . ?
C17B C19 H19E 109.5 . . ?
C17B C19 H19F 109.5 . . ?
La2 C17A H17A 60.3 . . ?
O1 C17A La2 45.91(15) . . ?
O1 C17A C18 111.1(3) . . ?
O1 C17A C19 113.6(3) . . ?
O1 C17A H17A 106.1 . . ?
C18 C17A La2 125.70(19) . . ?
C18 C17A H17A 106.1 . . ?
C19 C17A La2 121.01(19) . . ?
C19 C17A C18 113.3(3) . . ?
C19 C17A H17A 106.1 . . ?
La1 C17B H17B 61.1 . . ?
O1 C17B La1 44.94(17) . . ?
O1 C17B C18 112.9(3) . . ?
O1 C17B C19 112.3(3) . . ?
O1 C17B H17B 105.8 . . ?
C18 C17B La1 119.7(2) . . ?
C18 C17B C19 113.4(3) . . ?
C18 C17B H17B 105.8 . . ?
C19 C17B La1 126.9(2) . . ?
C19 C17B H17B 105.8 . . ?
O2 La3 O2 73.17(5) 2_655 . ?
O2 La3 C20 121.58(4) 2_655 . ?
O2 La3 C20 132.71(4) 2_655 2_655 ?
O2 La3 C20 132.71(4) . . ?
O2 La3 C20 121.58(4) . 2_655 ?
O2 La3 C21 129.19(5) 2_655 2_655 ?
O2 La3 C21 92.98(5) 2_655 . ?
O2 La3 C21 92.98(5) . 2_655 ?
O2 La3 C21 129.19(5) . . ?
O2 La3 C22 100.67(5) 2_655 2_655 ?
O2 La3 C22 100.67(5) . . ?
O2 La3 C22 81.91(4) 2_655 . ?
O2 La3 C22 81.90(4) . 2_655 ?
O2 La3 C23 102.39(4) 2_655 . ?
O2 La3 C23 87.61(4) 2_655 2_655 ?
O2 La3 C23 102.39(4) . 2_655 ?
O2 La3 C23 87.61(4) . . ?
O2 La3 C24 129.03(4) 2_655 . ?
O2 La3 C24 129.03(4) . 2_655 ?
O2 La3 C24 105.07(4) 2_655 2_655 ?
O2 La3 C24 105.07(4) . . ?
C20 La3 C20 83.10(7) . 2_655 ?
C20 La3 C24 92.73(5) . 2_655 ?
C20 La3 C24 28.72(4) 2_655 2_655 ?
C20 La3 C24 28.72(4) . . ?
C20 La3 C24 92.73(5) 2_655 . ?
C21 La3 C20 103.92(5) . 2_655 ?
C21 La3 C20 28.59(5) 2_655 2_655 ?
C21 La3 C20 28.59(5) . . ?
C21 La3 C20 103.92(5) 2_655 . ?
C21 La3 C21 129.59(8) 2_655 . ?
C21 La3 C24 101.69(5) 2_655 . ?
C21 La3 C24 47.58(4) . . ?
C21 La3 C24 101.69(5) . 2_655 ?
C21 La3 C24 47.58(4) 2_655 2_655 ?
C22 La3 C20 47.04(5) 2_655 2_655 ?
C22 La3 C20 47.04(5) . . ?
C22 La3 C20 129.81(5) . 2_655 ?
C22 La3 C20 129.81(5) 2_655 . ?
C22 La3 C21 148.74(5) . 2_655 ?
C22 La3 C21 148.74(5) 2_655 . ?
C22 La3 C21 28.56(5) 2_655 2_655 ?
C22 La3 C21 28.56(5) . . ?
C22 La3 C22 176.83(7) 2_655 . ?
C22 La3 C23 28.66(5) . . ?
C22 La3 C23 150.64(5) . 2_655 ?
C22 La3 C23 150.64(5) 2_655 . ?
C22 La3 C23 28.66(5) 2_655 2_655 ?
C22 La3 C24 130.00(5) . 2_655 ?
C22 La3 C24 130.00(5) 2_655 . ?
C22 La3 C24 47.67(5) . . ?
C22 La3 C24 47.68(5) 2_655 2_655 ?
C23 La3 C20 121.53(5) . 2_655 ?
C23 La3 C20 46.84(5) . . ?
C23 La3 C20 121.53(5) 2_655 . ?
C23 La3 C20 46.84(5) 2_655 2_655 ?
C23 La3 C21 126.17(5) 2_655 . ?
C23 La3 C21 47.01(5) . . ?
C23 La3 C21 126.17(5) . 2_655 ?
C23 La3 C21 47.01(5) 2_655 2_655 ?
C23 La3 C23 167.64(7) . 2_655 ?
C23 La3 C24 139.19(5) . 2_655 ?
C23 La3 C24 28.81(4) 2_655 2_655 ?
C23 La3 C24 28.81(4) . . ?
C23 La3 C24 139.19(5) 2_655 . ?
C24 La3 C24 112.71(6) 2_655 . ?
O2 La4 O2 71.69(5) . 2_655 ?
O2 La4 C28 120.06(5) 2_655 . ?
O2 La4 C28 134.85(5) 2_655 2_655 ?
O2 La4 C28 120.06(5) . 2_655 ?
O2 La4 C28 134.85(5) . . ?
O2 La4 C29 91.56(5) 2_655 . ?
O2 La4 C29 127.21(5) . . ?
O2 La4 C29 91.56(5) . 2_655 ?
O2 La4 C29 127.21(5) 2_655 2_655 ?
O2 La4 C30 82.99(5) 2_655 . ?
O2 La4 C30 98.52(5) 2_655 2_655 ?
O2 La4 C30 98.52(5) . . ?
O2 La4 C30 82.99(5) . 2_655 ?
O2 La4 C31 88.58(5) . . ?
O2 La4 C31 105.23(5) . 2_655 ?
O2 La4 C31 105.23(5) 2_655 . ?
O2 La4 C31 88.58(5) 2_655 2_655 ?
O2 La4 C32 130.60(4) . 2_655 ?
O2 La4 C32 130.59(4) 2_655 . ?
O2 La4 C32 108.39(4) . . ?
O2 La4 C32 108.39(4) 2_655 2_655 ?
C28 La4 C28 83.87(8) . 2_655 ?
C28 La4 C32 89.47(5) 2_655 . ?
C28 La4 C32 28.67(5) 2_655 2_655 ?
C28 La4 C32 28.67(5) . . ?
C28 La4 C32 89.47(5) . 2_655 ?
C29 La4 C28 107.33(6) 2_655 . ?
C29 La4 C28 28.63(6) . . ?
C29 La4 C28 28.63(6) 2_655 2_655 ?
C29 La4 C28 107.33(6) . 2_655 ?
C29 La4 C29 134.12(9) . 2_655 ?
C29 La4 C30 28.75(6) . . ?
C29 La4 C30 149.79(6) . 2_655 ?
C29 La4 C30 28.75(6) 2_655 2_655 ?
C29 La4 C30 149.79(6) 2_655 . ?
C29 La4 C31 47.04(5) 2_655 2_655 ?
C29 La4 C31 124.54(6) 2_655 . ?
C29 La4 C31 124.54(6) . 2_655 ?
C29 La4 C31 47.04(5) . . ?
C29 La4 C32 47.57(5) 2_655 2_655 ?
C29 La4 C32 102.13(5) 2_655 . ?
C29 La4 C32 102.13(5) . 2_655 ?
C29 La4 C32 47.57(5) . . ?
C30 La4 C28 130.99(6) 2_655 . ?
C30 La4 C28 47.17(6) 2_655 2_655 ?
C30 La4 C28 47.17(6) . . ?
C30 La4 C28 130.99(6) . 2_655 ?
C30 La4 C30 178.15(8) 2_655 . ?
C30 La4 C31 28.60(5) . . ?
C30 La4 C31 150.84(5) . 2_655 ?
C30 La4 C31 150.84(5) 2_655 . ?
C30 La4 C31 28.60(5) 2_655 2_655 ?
C30 La4 C32 130.87(6) . 2_655 ?
C30 La4 C32 47.66(5) 2_655 2_655 ?
C30 La4 C32 130.87(6) 2_655 . ?
C30 La4 C32 47.66(5) . . ?
C31 La4 C28 117.78(5) 2_655 . ?
C31 La4 C28 46.80(5) 2_655 2_655 ?
C31 La4 C28 117.78(5) . 2_655 ?
C31 La4 C28 46.80(5) . . ?
C31 La4 C31 163.12(7) . 2_655 ?
C31 La4 C32 28.76(5) . . ?
C31 La4 C32 134.56(5) . 2_655 ?
C31 La4 C32 134.56(5) 2_655 . ?
C31 La4 C32 28.76(5) 2_655 2_655 ?
C32 La4 C32 106.83(7) . 2_655 ?
C24 Si3 C25 108.62(9) . . ?
C24 Si3 C26 109.23(9) . . ?
C24 Si3 C27 111.92(8) . . ?
C26 Si3 C25 109.38(12) . . ?
C27 Si3 C25 109.28(11) . . ?
C27 Si3 C26 108.39(11) . . ?
C32 Si4 C33 109.89(12) . . ?
C32 Si4 C35 113.27(11) . . ?
C32 Si4 C35A 102.2(6) . . ?
C34 Si4 C32 109.77(12) . . ?
C34 Si4 C33 107.9(2) . . ?
C34 Si4 C35 108.2(2) . . ?
C35 Si4 C33 107.56(19) . . ?
C33A Si4 C32 108.4(6) . . ?
C33A Si4 C34A 122.0(11) . . ?
C33A Si4 C35A 112.2(11) . . ?
C34A Si4 C32 103.2(6) . . ?
C34A Si4 C35A 106.7(11) . . ?
La3 O2 La4 107.57(4) . . ?
C36 O2 La3 144.19(10) . . ?
C36 O2 La4 108.24(9) . . ?
La3 C20 H20 115.3 . . ?
C21 C20 La3 75.03(9) . . ?
C21 C20 H20 125.4 . . ?
C21 C20 C24 109.16(15) . . ?
C24 C20 La3 76.28(9) . . ?
C24 C20 H20 125.4 . . ?
La3 C21 H21 114.5 . . ?
C20 C21 La3 76.38(9) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 La3 75.42(10) . . ?
C22 C21 C20 108.02(15) . . ?
C22 C21 H21 126.0 . . ?
La3 C22 H22 114.3 . . ?
C21 C22 La3 76.02(9) . . ?
C21 C22 H22 126.1 . . ?
C21 C22 C23 107.84(15) . . ?
C23 C22 La3 75.96(9) . . ?
C23 C22 H22 126.1 . . ?
La3 C23 H23 114.5 . . ?
C22 C23 La3 75.38(9) . . ?
C22 C23 H23 125.3 . . ?
C22 C23 C24 109.42(15) . . ?
C24 C23 La3 76.91(8) . . ?
C24 C23 H23 125.3 . . ?
Si3 C24 La3 124.70(7) . . ?
C20 C24 La3 74.99(8) . . ?
C20 C24 Si3 127.15(12) . . ?
C20 C24 C23 105.57(14) . . ?
C23 C24 La3 74.28(8) . . ?
C23 C24 Si3 126.27(12) . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
La4 C28 H28 115.2 . . ?
C29 C28 La4 74.63(10) . . ?
C29 C28 H28 125.4 . . ?
C29 C28 C32 109.22(17) . . ?
C32 C28 La4 76.81(9) . . ?
C32 C28 H28 125.4 . . ?
La4 C29 H29 114.0 . . ?
C28 C29 La4 76.74(10) . . ?
C28 C29 H29 126.0 . . ?
C30 C29 La4 75.64(10) . . ?
C30 C29 C28 108.06(17) . . ?
C30 C29 H29 126.0 . . ?
La4 C30 H30 114.0 . . ?
C29 C30 La4 75.61(10) . . ?
C29 C30 H30 126.2 . . ?
C31 C30 La4 76.62(9) . . ?
C31 C30 C29 107.69(17) . . ?
C31 C30 H30 126.2 . . ?
La4 C31 H31 115.1 . . ?
C30 C31 La4 74.78(10) . . ?
C30 C31 H31 125.3 . . ?
C30 C31 C32 109.45(17) . . ?
C32 C31 La4 76.89(9) . . ?
C32 C31 H31 125.3 . . ?
Si4 C32 La4 128.40(7) . . ?
C28 C32 La4 74.52(9) . . ?
C28 C32 Si4 126.25(14) . . ?
C28 C32 C31 105.58(16) . . ?
C31 C32 La4 74.36(9) . . ?
C31 C32 Si4 126.27(13) . . ?
O2 C36 H36 107.5 . . ?
O2 C36 C37 111.50(14) . . ?
O2 C36 C38 110.88(14) . . ?
C37 C36 H36 107.5 . . ?
C37 C36 C38 111.81(15) . . ?
C38 C36 H36 107.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si4 C33A H33D 109.5 . . ?
Si4 C33A H33E 109.5 . . ?
Si4 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
Si4 C34A H34D 109.5 . . ?
Si4 C34A H34E 109.5 . . ?
Si4 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
Si4 C35A H35D 109.5 . . ?
Si4 C35A H35E 109.5 . . ?
Si4 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C17A La2 -177.7(3) . . . . ?
La1 O1 C17A C18 -57.9(4) . . . . ?
La1 O1 C17A C19 71.2(4) . . . . ?
La1 O1 C17B C18 -109.8(3) . . . . ?
La1 O1 C17B C19 120.4(3) . . . . ?
La1 C1 C2 C3 70.74(11) . . . . ?
La1 C1 C5 Si1 121.27(12) . . . . ?
La1 C1 C5 C4 -69.64(10) . . . . ?
La1 C2 C3 C4 69.83(11) . . . . ?
La1 C3 C4 C5 68.33(11) . . . . ?
La1 C4 C5 Si1 -122.65(12) . . . . ?
La1 C4 C5 C1 68.32(10) . . . . ?
La2 O1 C17A C18 119.8(3) . . . . ?
La2 O1 C17A C19 -111.1(3) . . . . ?
La2 O1 C17B La1 -178.7(3) . . . . ?
La2 O1 C17B C18 71.5(4) . . . . ?
La2 O1 C17B C19 -58.2(4) . . . . ?
La2 C9 C10 C11 -68.97(11) . . . . ?
La2 C9 C13 Si2 -123.45(11) . . . . ?
La2 C9 C13 C12 69.19(10) . . . . ?
La2 C10 C11 C12 -69.26(11) . . . . ?
La2 C11 C12 C13 -69.68(11) . . . . ?
La2 C12 C13 Si2 122.86(11) . . . . ?
La2 C12 C13 C9 -69.81(10) . . . . ?
C1 C2 C3 La1 -69.98(11) . . . . ?
C1 C2 C3 C4 -0.14(18) . . . . ?
C2 C1 C5 La1 69.23(11) . . . . ?
C2 C1 C5 Si1 -169.49(11) . . . . ?
C2 C1 C5 C4 -0.41(17) . . . . ?
C2 C3 C4 La1 -68.45(11) . . . . ?
C2 C3 C4 C5 -0.11(18) . . . . ?
C3 C4 C5 La1 -68.00(11) . . . . ?
C3 C4 C5 Si1 169.35(12) . . . . ?
C3 C4 C5 C1 0.32(17) . . . . ?
C5 C1 C2 La1 -70.39(11) . . . . ?
C5 C1 C2 C3 0.35(18) . . . . ?
C6 Si1 C5 La1 -7.66(12) . . . . ?
C6 Si1 C5 C1 -102.72(15) . . . . ?
C6 Si1 C5 C4 90.45(16) . . . . ?
C7 Si1 C5 La1 112.23(11) . . . . ?
C7 Si1 C5 C1 17.17(17) . . . . ?
C7 Si1 C5 C4 -149.65(15) . . . . ?
C8 Si1 C5 La1 -128.28(13) . . . . ?
C8 Si1 C5 C1 136.66(17) . . . . ?
C8 Si1 C5 C4 -30.16(19) . . . . ?
C9 C10 C11 La2 69.31(11) . . . . ?
C9 C10 C11 C12 0.05(18) . . . . ?
C10 C9 C13 La2 -68.82(11) . . . . ?
C10 C9 C13 Si2 167.73(11) . . . . ?
C10 C9 C13 C12 0.37(17) . . . . ?
C10 C11 C12 La2 69.86(11) . . . . ?
C10 C11 C12 C13 0.18(18) . . . . ?
C11 C12 C13 La2 69.47(11) . . . . ?
C11 C12 C13 Si2 -167.66(11) . . . . ?
C11 C12 C13 C9 -0.33(17) . . . . ?
C13 C9 C10 La2 68.71(11) . . . . ?
C13 C9 C10 C11 -0.27(18) . . . . ?
C14 Si2 C13 La2 -123.91(10) . . . . ?
C14 Si2 C13 C9 -25.72(16) . . . . ?
C14 Si2 C13 C12 139.04(15) . . . . ?
C15 Si2 C13 La2 115.53(10) . . . . ?
C15 Si2 C13 C9 -146.29(15) . . . . ?
C15 Si2 C13 C12 18.47(16) . . . . ?
C16 Si2 C13 La2 -3.73(12) . . . . ?
C16 Si2 C13 C9 94.46(15) . . . . ?
C16 Si2 C13 C12 -100.78(15) . . . . ?
La3 O2 C36 C37 60.9(2) . . . . ?
La3 O2 C36 C38 -64.4(2) . . . . ?
La3 C20 C21 C22 -69.44(12) . . . . ?
La3 C20 C24 Si3 -122.44(12) . . . . ?
La3 C20 C24 C23 68.54(10) . . . . ?
La3 C21 C22 C23 -69.96(12) . . . . ?
La3 C22 C23 C24 -70.11(11) . . . . ?
La3 C23 C24 Si3 121.80(12) . . . . ?
La3 C23 C24 C20 -69.04(10) . . . . ?
La4 O2 C36 C37 -118.86(13) . . . . ?
La4 O2 C36 C38 115.86(13) . . . . ?
La4 C28 C29 C30 -69.83(12) . . . . ?
La4 C28 C32 Si4 -126.60(12) . . . . ?
La4 C28 C32 C31 68.43(11) . . . . ?
La4 C29 C30 C31 -70.57(12) . . . . ?
La4 C30 C31 C32 -69.79(12) . . . . ?
La4 C31 C32 Si4 126.49(12) . . . . ?
La4 C31 C32 C28 -68.54(11) . . . . ?
C20 C21 C22 La3 70.09(11) . . . . ?
C20 C21 C22 C23 0.13(18) . . . . ?
C21 C20 C24 La3 -68.51(11) . . . . ?
C21 C20 C24 Si3 169.05(11) . . . . ?
C21 C20 C24 C23 0.02(17) . . . . ?
C21 C22 C23 La3 70.00(11) . . . . ?
C21 C22 C23 C24 -0.12(18) . . . . ?
C22 C23 C24 La3 69.10(11) . . . . ?
C22 C23 C24 Si3 -169.10(12) . . . . ?
C22 C23 C24 C20 0.06(17) . . . . ?
C24 C20 C21 La3 69.34(11) . . . . ?
C24 C20 C21 C22 -0.10(18) . . . . ?
C25 Si3 C24 La3 113.03(11) . . . . ?
C25 Si3 C24 C20 -149.52(15) . . . . ?
C25 Si3 C24 C23 17.33(17) . . . . ?
C26 Si3 C24 La3 -127.73(11) . . . . ?
C26 Si3 C24 C20 -30.29(17) . . . . ?
C26 Si3 C24 C23 136.56(15) . . . . ?
C27 Si3 C24 La3 -7.71(13) . . . . ?
C27 Si3 C24 C20 89.74(16) . . . . ?
C27 Si3 C24 C23 -103.41(15) . . . . ?
C28 C29 C30 La4 70.58(12) . . . . ?
C28 C29 C30 C31 0.0(2) . . . . ?
C29 C28 C32 La4 -68.28(12) . . . . ?
C29 C28 C32 Si4 165.12(12) . . . . ?
C29 C28 C32 C31 0.15(18) . . . . ?
C29 C30 C31 La4 69.88(12) . . . . ?
C29 C30 C31 C32 0.1(2) . . . . ?
C30 C31 C32 La4 68.40(12) . . . . ?
C30 C31 C32 Si4 -165.11(12) . . . . ?
C30 C31 C32 C28 -0.14(19) . . . . ?
C32 C28 C29 La4 69.73(12) . . . . ?
C32 C28 C29 C30 -0.10(19) . . . . ?
C33 Si4 C32 La4 74.80(17) . . . . ?
C33 Si4 C32 C28 173.94(19) . . . . ?
C33 Si4 C32 C31 -24.1(2) . . . . ?
C34 Si4 C32 La4 -166.6(2) . . . . ?
C34 Si4 C32 C28 -67.5(2) . . . . ?
C34 Si4 C32 C31 94.5(2) . . . . ?
C35 Si4 C32 La4 -45.5(2) . . . . ?
C35 Si4 C32 C28 53.6(2) . . . . ?
C35 Si4 C32 C31 -144.4(2) . . . . ?
C33A Si4 C32 La4 24.4(9) . . . . ?
C33A Si4 C32 C28 123.5(9) . . . . ?
C33A Si4 C32 C31 -74.5(9) . . . . ?
C34A Si4 C32 La4 155.1(9) . . . . ?
C34A Si4 C32 C28 -105.8(9) . . . . ?
C34A Si4 C32 C31 56.2(9) . . . . ?
C35A Si4 C32 La4 -94.3(9) . . . . ?
C35A Si4 C32 C28 4.9(9) . . . . ?
C35A Si4 C32 C31 166.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive
