# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_zch019
_database_code_depnum_ccdc_archive 'CCDC 2202534'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H61 N4 O2 Si4 Y'
_chemical_formula_sum            'C27 H61 N4 O2 Si4 Y'
_chemical_formula_weight         675.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   11.9697(3)
_cell_length_b                   17.8874(5)
_cell_length_c                   17.8874(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3829.81(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      68.23

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    3.546
_shelx_estimated_absorpt_T_min   0.337
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4488
_exptl_absorpt_correction_T_max  0.8068
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27570
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.494
_diffrn_reflns_theta_max         68.421
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             6849
_reflns_number_gt                6686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.970

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+1.1373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.017(13)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6849
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.36850(2) 0.49481(2) 0.40662(2) 0.02090(8) Uani 1 1 d . . . . .
Si1 Si 0.17638(7) 0.61122(5) 0.32073(5) 0.0271(2) Uani 1 1 d . . . . .
Si2 Si 0.17524(9) 0.60993(7) 0.48754(6) 0.0402(3) Uani 1 1 d . . . . .
Si3 Si 0.57367(8) 0.41183(5) 0.30321(6) 0.0306(2) Uani 1 1 d . . . . .
Si4 Si 0.56842(8) 0.57837(5) 0.29194(6) 0.0298(2) Uani 1 1 d . . . . .
O1 O 0.1875(3) 0.3078(2) 0.5256(2) 0.0575(9) Uani 1 1 d . . . . .
O2 O 0.5463(2) 0.37716(14) 0.5946(2) 0.0462(7) Uani 1 1 d . . . . .
N1 N 0.2596(2) 0.39435(16) 0.44740(18) 0.0295(6) Uani 1 1 d . . . . .
N2 N 0.4752(2) 0.45599(15) 0.50810(17) 0.0269(6) Uani 1 1 d . . . . .
N3 N 0.2297(2) 0.57914(14) 0.40411(18) 0.0254(5) Uani 1 1 d . . . . .
N4 N 0.51441(19) 0.49626(16) 0.32733(15) 0.0254(5) Uani 1 1 d . . . . .
C1 C 0.3661(3) 0.3495(2) 0.5554(2) 0.0357(8) Uani 1 1 d . . . . .
H1 H 0.365208 0.312925 0.593916 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2743(3) 0.3538(2) 0.5074(2) 0.0345(8) Uani 1 1 d . . . . .
C12 C 0.0958(4) 0.3269(3) 0.4776(3) 0.0604(14) Uani 1 1 d . . . . .
H12A H 0.039007 0.356415 0.505022 0.072 Uiso 1 1 calc R U . . .
H12B H 0.060056 0.281447 0.457124 0.072 Uiso 1 1 calc R U . . .
C13 C 0.1493(3) 0.3738(2) 0.4149(3) 0.0404(9) Uani 1 1 d . . . . .
H13 H 0.104292 0.420300 0.407617 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1598(3) 0.3332(2) 0.3394(3) 0.0444(10) Uani 1 1 d . . . . .
C15 C 0.0411(5) 0.3180(4) 0.3100(4) 0.0735(18) Uani 1 1 d . . . . .
H15A H -0.000723 0.365030 0.307833 0.110 Uiso 1 1 calc R U . . .
H15B H 0.002951 0.283049 0.343574 0.110 Uiso 1 1 calc R U . . .
H15C H 0.045537 0.296196 0.259792 0.110 Uiso 1 1 calc R U . . .
C16 C 0.2239(5) 0.2595(3) 0.3467(4) 0.0650(15) Uani 1 1 d . . . . .
H16A H 0.298184 0.269239 0.367577 0.098 Uiso 1 1 calc R U . . .
H16B H 0.231632 0.236363 0.297290 0.098 Uiso 1 1 calc R U . . .
H16C H 0.182925 0.225609 0.379912 0.098 Uiso 1 1 calc R U . . .
C17 C 0.2202(4) 0.3854(3) 0.2852(3) 0.0507(11) Uani 1 1 d . . . . .
H17A H 0.181787 0.433809 0.283865 0.076 Uiso 1 1 calc R U . . .
H17B H 0.220102 0.363356 0.235045 0.076 Uiso 1 1 calc R U . . .
H17C H 0.297428 0.392679 0.301881 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4587(3) 0.39612(19) 0.5498(2) 0.0318(7) Uani 1 1 d . . . . .
C22 C 0.6408(4) 0.4217(2) 0.5706(3) 0.0573(14) Uani 1 1 d . . . . .
H22A H 0.692799 0.391488 0.539905 0.069 Uiso 1 1 calc R U . . .
H22B H 0.681953 0.441879 0.614188 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5895(3) 0.48473(19) 0.5245(2) 0.0338(8) Uani 1 1 d . . . . .
H23 H 0.631558 0.489092 0.476382 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5886(3) 0.5616(2) 0.5631(2) 0.0358(8) Uani 1 1 d . . . . .
C25 C 0.5337(5) 0.5586(3) 0.6390(3) 0.0594(13) Uani 1 1 d . . . . .
H25A H 0.458583 0.537379 0.634120 0.089 Uiso 1 1 calc R U . . .
H25B H 0.528554 0.609205 0.659676 0.089 Uiso 1 1 calc R U . . .
H25C H 0.578377 0.527181 0.672517 0.089 Uiso 1 1 calc R U . . .
C26 C 0.7109(4) 0.5880(2) 0.5706(3) 0.0497(11) Uani 1 1 d . . . . .
H26A H 0.712700 0.637095 0.594959 0.074 Uiso 1 1 calc R U . . .
H26B H 0.744665 0.591813 0.520822 0.074 Uiso 1 1 calc R U . . .
H26C H 0.752962 0.551977 0.600738 0.074 Uiso 1 1 calc R U . . .
C27 C 0.5268(4) 0.6160(2) 0.5130(3) 0.0413(9) Uani 1 1 d . . . . .
H27A H 0.447190 0.603140 0.512178 0.062 Uiso 1 1 calc R U . . .
H27B H 0.557066 0.613017 0.462171 0.062 Uiso 1 1 calc R U . . .
H27C H 0.536073 0.666907 0.532191 0.062 Uiso 1 1 calc R U . . .
C31 C 0.0297(3) 0.5794(3) 0.3021(3) 0.0509(11) Uani 1 1 d . . . . .
H31A H 0.025688 0.524893 0.306625 0.076 Uiso 1 1 calc R U . . .
H31B H 0.007761 0.594280 0.251436 0.076 Uiso 1 1 calc R U . . .
H31C H -0.020912 0.602482 0.338436 0.076 Uiso 1 1 calc R U . . .
C32 C 0.2603(3) 0.5763(2) 0.2388(2) 0.0344(8) Uani 1 1 d . . . . .
H32A H 0.302761 0.617804 0.217130 0.052 Uiso 1 1 calc R U . . .
H32B H 0.209805 0.555548 0.201028 0.052 Uiso 1 1 calc R U . . .
H32C H 0.312049 0.537328 0.255722 0.052 Uiso 1 1 calc R U . . .
C33 C 0.1738(4) 0.7162(2) 0.3144(3) 0.0475(10) Uani 1 1 d . . . . .
H33A H 0.248367 0.735993 0.325550 0.071 Uiso 1 1 calc R U . . .
H33B H 0.120027 0.736102 0.350625 0.071 Uiso 1 1 calc R U . . .
H33C H 0.151799 0.731249 0.263856 0.071 Uiso 1 1 calc R U . . .
C34 C 0.0205(4) 0.6225(4) 0.4880(3) 0.0721(18) Uani 1 1 d . . . . .
H34A H -0.004169 0.636193 0.538455 0.108 Uiso 1 1 calc R U . . .
H34B H -0.015615 0.575665 0.473017 0.108 Uiso 1 1 calc R U . . .
H34C H -0.000068 0.662218 0.452900 0.108 Uiso 1 1 calc R U . . .
C35 C 0.2078(4) 0.5414(3) 0.5639(2) 0.0469(10) Uani 1 1 d . . . . .
H35A H 0.192959 0.564515 0.612553 0.070 Uiso 1 1 calc R U . . .
H35B H 0.286643 0.526947 0.560948 0.070 Uiso 1 1 calc R U . . .
H35C H 0.160770 0.496930 0.558031 0.070 Uiso 1 1 calc R U . . .
C36 C 0.2350(5) 0.7025(3) 0.5184(3) 0.0666(15) Uani 1 1 d . . . . .
H36A H 0.206800 0.714787 0.568337 0.100 Uiso 1 1 calc R U . . .
H36B H 0.212442 0.741573 0.483058 0.100 Uiso 1 1 calc R U . . .
H36C H 0.316660 0.699235 0.519777 0.100 Uiso 1 1 calc R U . . .
C41 C 0.5300(4) 0.3802(2) 0.2079(3) 0.0472(10) Uani 1 1 d . . . . .
H41A H 0.573500 0.336014 0.193561 0.071 Uiso 1 1 calc R U . . .
H41B H 0.543300 0.420392 0.171737 0.071 Uiso 1 1 calc R U . . .
H41C H 0.450341 0.367532 0.208352 0.071 Uiso 1 1 calc R U . . .
C42 C 0.5324(4) 0.3359(2) 0.3705(3) 0.0467(10) Uani 1 1 d . . . . .
H42A H 0.547208 0.286942 0.347909 0.070 Uiso 1 1 calc R U . . .
H42B H 0.452672 0.340186 0.382079 0.070 Uiso 1 1 calc R U . . .
H42C H 0.575978 0.340863 0.416656 0.070 Uiso 1 1 calc R U . . .
C43 C 0.7305(4) 0.4109(3) 0.3043(3) 0.0552(13) Uani 1 1 d . . . . .
H43A H 0.757289 0.360191 0.293912 0.083 Uiso 1 1 calc R U . . .
H43B H 0.757269 0.426932 0.353494 0.083 Uiso 1 1 calc R U . . .
H43C H 0.758812 0.445157 0.265909 0.083 Uiso 1 1 calc R U . . .
C44 C 0.4843(3) 0.6625(2) 0.3217(3) 0.0384(9) Uani 1 1 d . . . . .
H44A H 0.422730 0.646425 0.353992 0.058 Uiso 1 1 calc R U . . .
H44B H 0.454100 0.687556 0.277363 0.058 Uiso 1 1 calc R U . . .
H44C H 0.532521 0.697253 0.349172 0.058 Uiso 1 1 calc R U . . .
C45 C 0.7155(4) 0.5986(3) 0.3238(3) 0.0552(13) Uani 1 1 d . . . . .
H45A H 0.768167 0.569007 0.294119 0.083 Uiso 1 1 calc R U . . .
H45B H 0.723122 0.585361 0.376753 0.083 Uiso 1 1 calc R U . . .
H45C H 0.731535 0.651895 0.317206 0.083 Uiso 1 1 calc R U . . .
C46 C 0.5723(4) 0.5803(3) 0.1869(3) 0.0487(10) Uani 1 1 d . . . . .
H46A H 0.624005 0.541808 0.168781 0.073 Uiso 1 1 calc R U . . .
H46B H 0.597677 0.629516 0.169920 0.073 Uiso 1 1 calc R U . . .
H46C H 0.497359 0.570436 0.167182 0.073 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
Y1 N3 2.245(2) . ?
Y1 N4 2.250(2) . ?
Y1 N2 2.326(3) . ?
Y1 N1 2.337(3) . ?
Si1 N3 1.721(3) . ?
Si1 C31 1.875(4) . ?
Si1 C33 1.882(4) . ?
Si1 C32 1.883(4) . ?
Si2 N3 1.719(3) . ?
Si2 C34 1.866(5) . ?
Si2 C35 1.876(4) . ?
Si2 C36 1.886(6) . ?
Si3 N4 1.723(3) . ?
Si3 C41 1.872(5) . ?
Si3 C43 1.877(5) . ?
Si3 C42 1.882(4) . ?
Si4 N4 1.725(3) . ?
Si4 C46 1.880(5) . ?
Si4 C45 1.885(5) . ?
Si4 C44 1.887(4) . ?
O1 C11 1.365(5) . ?
O1 C12 1.434(6) . ?
O2 C21 1.362(4) . ?
O2 C22 1.449(5) . ?
N1 C11 1.307(5) . ?
N1 C13 1.489(4) . ?
N2 C21 1.320(5) . ?
N2 C23 1.490(4) . ?
C1 C21 1.390(5) . ?
C1 C11 1.397(5) . ?
C1 H1 0.9500 . ?
C12 C13 1.541(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.538(7) . ?
C13 H13 1.0000 . ?
C14 C17 1.528(6) . ?
C14 C16 1.531(7) . ?
C14 C15 1.540(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 C23 1.527(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.539(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.509(6) . ?
C24 C27 1.516(5) . ?
C24 C26 1.544(5) . ?
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 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
N3 Y1 N4 123.66(10) . . ?
N3 Y1 N2 128.53(11) . . ?
N4 Y1 N2 93.97(10) . . ?
N3 Y1 N1 96.31(10) . . ?
N4 Y1 N1 129.69(11) . . ?
N2 Y1 N1 80.40(10) . . ?
N3 Si1 C31 113.57(19) . . ?
N3 Si1 C33 113.00(18) . . ?
C31 Si1 C33 106.1(2) . . ?
N3 Si1 C32 111.47(15) . . ?
C31 Si1 C32 105.1(2) . . ?
C33 Si1 C32 107.1(2) . . ?
N3 Si2 C34 114.8(2) . . ?
N3 Si2 C35 110.12(17) . . ?
C34 Si2 C35 106.3(3) . . ?
N3 Si2 C36 113.1(2) . . ?
C34 Si2 C36 105.6(3) . . ?
C35 Si2 C36 106.4(3) . . ?
N4 Si3 C41 112.23(17) . . ?
N4 Si3 C43 114.63(19) . . ?
C41 Si3 C43 106.6(2) . . ?
N4 Si3 C42 111.40(16) . . ?
C41 Si3 C42 106.9(2) . . ?
C43 Si3 C42 104.5(2) . . ?
N4 Si4 C46 113.04(18) . . ?
N4 Si4 C45 113.71(19) . . ?
C46 Si4 C45 106.0(2) . . ?
N4 Si4 C44 112.07(16) . . ?
C46 Si4 C44 106.3(2) . . ?
C45 Si4 C44 105.0(2) . . ?
C11 O1 C12 107.2(3) . . ?
C21 O2 C22 106.9(3) . . ?
C11 N1 C13 107.7(3) . . ?
C11 N1 Y1 127.4(2) . . ?
C13 N1 Y1 124.2(2) . . ?
C21 N2 C23 107.8(3) . . ?
C21 N2 Y1 127.0(2) . . ?
C23 N2 Y1 123.7(2) . . ?
Si2 N3 Si1 120.35(14) . . ?
Si2 N3 Y1 118.58(15) . . ?
Si1 N3 Y1 121.05(15) . . ?
Si3 N4 Si4 120.00(14) . . ?
Si3 N4 Y1 117.85(14) . . ?
Si4 N4 Y1 122.14(15) . . ?
C21 C1 C11 123.4(3) . . ?
C21 C1 H1 118.3 . . ?
C11 C1 H1 118.3 . . ?
N1 C11 O1 115.3(3) . . ?
N1 C11 C1 129.9(3) . . ?
O1 C11 C1 114.8(3) . . ?
O1 C12 C13 104.3(3) . . ?
O1 C12 H12A 110.9 . . ?
C13 C12 H12A 110.9 . . ?
O1 C12 H12B 110.9 . . ?
C13 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
N1 C13 C14 112.8(3) . . ?
N1 C13 C12 102.6(3) . . ?
C14 C13 C12 114.7(4) . . ?
N1 C13 H13 108.8 . . ?
C14 C13 H13 108.8 . . ?
C12 C13 H13 108.8 . . ?
C17 C14 C16 110.1(4) . . ?
C17 C14 C13 107.9(3) . . ?
C16 C14 C13 111.9(4) . . ?
C17 C14 C15 109.1(4) . . ?
C16 C14 C15 109.8(4) . . ?
C13 C14 C15 107.9(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C21 O2 114.8(3) . . ?
N2 C21 C1 130.3(3) . . ?
O2 C21 C1 114.9(3) . . ?
O2 C22 C23 104.6(3) . . ?
O2 C22 H22A 110.8 . . ?
C23 C22 H22A 110.8 . . ?
O2 C22 H22B 110.8 . . ?
C23 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
N2 C23 C22 102.8(3) . . ?
N2 C23 C24 113.0(3) . . ?
C22 C23 C24 114.8(4) . . ?
N2 C23 H23 108.7 . . ?
C22 C23 H23 108.7 . . ?
C24 C23 H23 108.7 . . ?
C25 C24 C27 110.0(4) . . ?
C25 C24 C23 112.0(4) . . ?
C27 C24 C23 108.1(3) . . ?
C25 C24 C26 110.2(4) . . ?
C27 C24 C26 108.6(3) . . ?
C23 C24 C26 107.8(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C34 Si2 N3 Si1 38.2(3) . . . . ?
C35 Si2 N3 Si1 158.2(2) . . . . ?
C36 Si2 N3 Si1 -83.0(3) . . . . ?
C34 Si2 N3 Y1 -140.5(3) . . . . ?
C35 Si2 N3 Y1 -20.6(2) . . . . ?
C36 Si2 N3 Y1 98.3(2) . . . . ?
C31 Si1 N3 Si2 -67.3(3) . . . . ?
C33 Si1 N3 Si2 53.6(2) . . . . ?
C32 Si1 N3 Si2 174.21(18) . . . . ?
C31 Si1 N3 Y1 111.4(2) . . . . ?
C33 Si1 N3 Y1 -127.7(2) . . . . ?
C32 Si1 N3 Y1 -7.1(2) . . . . ?
C41 Si3 N4 Si4 -78.4(2) . . . . ?
C43 Si3 N4 Si4 43.4(3) . . . . ?
C42 Si3 N4 Si4 161.7(2) . . . . ?
C41 Si3 N4 Y1 102.5(2) . . . . ?
C43 Si3 N4 Y1 -135.7(2) . . . . ?
C42 Si3 N4 Y1 -17.4(2) . . . . ?
C46 Si4 N4 Si3 56.5(2) . . . . ?
C45 Si4 N4 Si3 -64.5(3) . . . . ?
C44 Si4 N4 Si3 176.57(19) . . . . ?
C46 Si4 N4 Y1 -124.5(2) . . . . ?
C45 Si4 N4 Y1 114.6(2) . . . . ?
C44 Si4 N4 Y1 -4.4(2) . . . . ?
C13 N1 C11 O1 -2.6(5) . . . . ?
Y1 N1 C11 O1 168.2(3) . . . . ?
C13 N1 C11 C1 176.6(4) . . . . ?
Y1 N1 C11 C1 -12.6(6) . . . . ?
C12 O1 C11 N1 -8.8(6) . . . . ?
C12 O1 C11 C1 171.9(4) . . . . ?
C21 C1 C11 N1 6.2(7) . . . . ?
C21 C1 C11 O1 -174.6(4) . . . . ?
C11 O1 C12 C13 15.5(6) . . . . ?
C11 N1 C13 C14 -112.1(4) . . . . ?
Y1 N1 C13 C14 76.8(4) . . . . ?
C11 N1 C13 C12 11.8(4) . . . . ?
Y1 N1 C13 C12 -159.4(3) . . . . ?
O1 C12 C13 N1 -16.4(5) . . . . ?
O1 C12 C13 C14 106.3(4) . . . . ?
N1 C13 C14 C17 -59.8(4) . . . . ?
C12 C13 C14 C17 -176.8(4) . . . . ?
N1 C13 C14 C16 61.5(4) . . . . ?
C12 C13 C14 C16 -55.5(5) . . . . ?
N1 C13 C14 C15 -177.6(3) . . . . ?
C12 C13 C14 C15 65.5(5) . . . . ?
C23 N2 C21 O2 -0.1(4) . . . . ?
Y1 N2 C21 O2 166.0(2) . . . . ?
C23 N2 C21 C1 179.7(4) . . . . ?
Y1 N2 C21 C1 -14.2(6) . . . . ?
C22 O2 C21 N2 -11.4(5) . . . . ?
C22 O2 C21 C1 168.8(4) . . . . ?
C11 C1 C21 N2 8.9(7) . . . . ?
C11 C1 C21 O2 -171.3(4) . . . . ?
C21 O2 C22 C23 17.3(5) . . . . ?
C21 N2 C23 C22 10.8(4) . . . . ?
Y1 N2 C23 C22 -155.9(3) . . . . ?
C21 N2 C23 C24 -113.6(3) . . . . ?
Y1 N2 C23 C24 79.7(4) . . . . ?
O2 C22 C23 N2 -16.8(5) . . . . ?
O2 C22 C23 C24 106.3(4) . . . . ?
N2 C23 C24 C25 63.5(4) . . . . ?
C22 C23 C24 C25 -54.0(5) . . . . ?
N2 C23 C24 C27 -57.9(4) . . . . ?
C22 C23 C24 C27 -175.4(4) . . . . ?
N2 C23 C24 C26 -175.1(3) . . . . ?
C22 C23 C24 C26 67.5(5) . . . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.055


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzane, Hexane'
####################################################################### 
# 
# 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_zch025
_database_code_depnum_ccdc_archive 'CCDC 2202535'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H61 Ce N4 O2 Si4'
_chemical_formula_sum            'C27 H61 Ce N4 O2 Si4'
_chemical_formula_weight         726.27

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'
N N 0.0061 0.0033 '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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   12.0950(5)
_cell_length_b                   17.8554(7)
_cell_length_c                   18.0760(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3903.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.437
_exptl_crystal_size_min          0.356
_exptl_absorpt_coefficient_mu    1.315
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.652
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4823
_exptl_absorpt_correction_T_max  0.6133
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24074
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.526
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             8757
_reflns_number_gt                8279
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_max     0.966
_reflns_Friedel_fraction_full    0.974

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+2.2578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3463 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.003(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8757
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.38469(2) 0.65376(2) 0.74843(2) 0.02254(6) Uani 1 1 d . . . . .
Si1 Si 0.58053(9) 0.56916(7) 0.86383(6) 0.0296(2) Uani 1 1 d . . . . .
Si2 Si 0.58650(13) 0.73802(8) 0.86125(10) 0.0601(5) Uani 1 1 d . . . . .
Si3 Si 0.18019(11) 0.53751(8) 0.82878(7) 0.0335(3) Uani 1 1 d . . . . .
Si4 Si 0.17025(11) 0.55270(7) 0.66304(7) 0.0339(3) Uani 1 1 d . . . . .
O1 O 0.2061(3) 0.84951(19) 0.62750(16) 0.0456(8) Uani 1 1 d . . . . .
O2 O 0.5586(3) 0.7809(2) 0.5549(2) 0.0606(11) Uani 1 1 d . . . . .
N1 N 0.2770(3) 0.76287(18) 0.70549(17) 0.0293(7) Uani 1 1 d . . . . .
N2 N 0.4923(3) 0.70205(19) 0.64202(18) 0.0316(7) Uani 1 1 d . . . . .
N3 N 0.5321(3) 0.65371(19) 0.83283(17) 0.0311(7) Uani 1 1 d . . . . .
N4 N 0.2295(2) 0.57346(16) 0.7467(2) 0.0275(6) Uani 1 1 d . . . . .
C1 C 0.1654(3) 0.7795(2) 0.73463(19) 0.0333(9) Uani 1 1 d . . . . .
H1 H 0.122855 0.731542 0.737498 0.040 Uiso 1 1 calc R U . . .
C2 C 0.1143(5) 0.8283(3) 0.6742(3) 0.0559(14) Uani 1 1 d . . . . .
H2A H 0.058463 0.799813 0.645679 0.067 Uiso 1 1 calc R U . . .
H2B H 0.078539 0.873100 0.695850 0.067 Uiso 1 1 calc R U . . .
C3 C 0.2929(4) 0.8045(2) 0.6454(2) 0.0323(9) Uani 1 1 d . . . . .
C4 C 0.3831(4) 0.8092(2) 0.5987(2) 0.0372(9) Uani 1 1 d . . . . .
H4 H 0.382291 0.846946 0.561712 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4749(3) 0.7626(3) 0.6021(2) 0.0365(9) Uani 1 1 d . . . . .
C6 C 0.6515(4) 0.7333(3) 0.5724(3) 0.0623(15) Uani 1 1 d . . . . .
H6A H 0.708114 0.760989 0.600885 0.075 Uiso 1 1 calc R U . . .
H6B H 0.685716 0.713166 0.526782 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6007(4) 0.6696(3) 0.6193(2) 0.0429(11) Uani 1 1 d . . . . .
H7 H 0.647115 0.662788 0.664601 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1674(4) 0.8152(2) 0.8117(2) 0.0372(10) Uani 1 1 d . . . . .
C12 C 0.2238(5) 0.8916(3) 0.8118(3) 0.0593(15) Uani 1 1 d . . . . .
H12A H 0.228828 0.910318 0.862602 0.089 Uiso 1 1 calc R U . . .
H12B H 0.180639 0.926695 0.781751 0.089 Uiso 1 1 calc R U . . .
H12C H 0.298330 0.886808 0.790935 0.089 Uiso 1 1 calc R U . . .
C13 C 0.0473(4) 0.8232(3) 0.8388(3) 0.0525(13) Uani 1 1 d . . . . .
H13A H 0.046795 0.847356 0.887506 0.079 Uiso 1 1 calc R U . . .
H13B H 0.013364 0.773511 0.842594 0.079 Uiso 1 1 calc R U . . .
H13C H 0.005434 0.853824 0.803652 0.079 Uiso 1 1 calc R U . . .
C14 C 0.2290(4) 0.7631(3) 0.8642(2) 0.0440(11) Uani 1 1 d . . . . .
H14A H 0.219473 0.780567 0.915190 0.066 Uiso 1 1 calc R U . . .
H14B H 0.307862 0.762929 0.851654 0.066 Uiso 1 1 calc R U . . .
H14C H 0.199421 0.712198 0.859537 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5889(4) 0.5936(3) 0.5808(3) 0.0512(13) Uani 1 1 d . . . . .
C16 C 0.5302(5) 0.5396(3) 0.6332(3) 0.0547(13) Uani 1 1 d . . . . .
H16A H 0.452200 0.553859 0.637561 0.082 Uiso 1 1 calc R U . . .
H16B H 0.565194 0.541704 0.682032 0.082 Uiso 1 1 calc R U . . .
H16C H 0.535381 0.488504 0.613631 0.082 Uiso 1 1 calc R U . . .
C17 C 0.5226(6) 0.6004(4) 0.5083(3) 0.0719(18) Uani 1 1 d . . . . .
H17A H 0.448963 0.620459 0.519083 0.108 Uiso 1 1 calc R U . . .
H17B H 0.515481 0.550872 0.485434 0.108 Uiso 1 1 calc R U . . .
H17C H 0.561311 0.634196 0.474329 0.108 Uiso 1 1 calc R U . . .
C18 C 0.7068(5) 0.5643(4) 0.5644(4) 0.084(2) Uani 1 1 d . . . . .
H18A H 0.749579 0.562794 0.610440 0.125 Uiso 1 1 calc R U . . .
H18B H 0.743293 0.597779 0.529038 0.125 Uiso 1 1 calc R U . . .
H18C H 0.702325 0.513803 0.543384 0.125 Uiso 1 1 calc R U . . .
C21 C 0.5756(5) 0.5605(3) 0.9676(2) 0.0500(12) Uani 1 1 d . . . . .
H21A H 0.597162 0.509689 0.982110 0.075 Uiso 1 1 calc R U . . .
H21B H 0.500283 0.570664 0.984991 0.075 Uiso 1 1 calc R U . . .
H21C H 0.626682 0.596709 0.989808 0.075 Uiso 1 1 calc R U . . .
C22 C 0.7258(4) 0.5491(3) 0.8356(3) 0.0566(14) Uani 1 1 d . . . . .
H22A H 0.742647 0.496231 0.844960 0.085 Uiso 1 1 calc R U . . .
H22B H 0.776434 0.580672 0.864191 0.085 Uiso 1 1 calc R U . . .
H22C H 0.734769 0.559766 0.782738 0.085 Uiso 1 1 calc R U . . .
C23 C 0.4958(4) 0.4900(2) 0.8240(2) 0.0381(10) Uani 1 1 d . . . . .
H23A H 0.467477 0.458643 0.864297 0.057 Uiso 1 1 calc R U . . .
H23B H 0.542208 0.459591 0.791243 0.057 Uiso 1 1 calc R U . . .
H23C H 0.433609 0.510583 0.795797 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7356(6) 0.7397(4) 0.8752(6) 0.126(4) Uani 1 1 d . . . . .
H24A H 0.772906 0.727588 0.828607 0.189 Uiso 1 1 calc R U . . .
H24B H 0.755855 0.702613 0.912865 0.189 Uiso 1 1 calc R U . . .
H24C H 0.758205 0.789636 0.891733 0.189 Uiso 1 1 calc R U . . .
C25 C 0.5480(4) 0.8137(2) 0.7959(3) 0.0501(12) Uani 1 1 d . . . . .
H25A H 0.584726 0.805234 0.748331 0.075 Uiso 1 1 calc R U . . .
H25B H 0.571152 0.862097 0.816161 0.075 Uiso 1 1 calc R U . . .
H25C H 0.467657 0.813641 0.788744 0.075 Uiso 1 1 calc R U . . .
C26 C 0.5249(8) 0.7685(4) 0.9545(4) 0.092(3) Uani 1 1 d . . . . .
H26A H 0.545012 0.732060 0.992744 0.137 Uiso 1 1 calc R U . . .
H26B H 0.444188 0.771223 0.950431 0.137 Uiso 1 1 calc R U . . .
H26C H 0.554042 0.817901 0.968013 0.137 Uiso 1 1 calc R U . . .
C31 C 0.2671(4) 0.5686(3) 0.9098(2) 0.0413(10) Uani 1 1 d . . . . .
H31A H 0.326645 0.601291 0.892206 0.062 Uiso 1 1 calc R U . . .
H31B H 0.298964 0.524659 0.934220 0.062 Uiso 1 1 calc R U . . .
H31C H 0.220718 0.596105 0.945010 0.062 Uiso 1 1 calc R U . . .
C32 C 0.0363(5) 0.5694(4) 0.8517(3) 0.0607(16) Uani 1 1 d . . . . .
H32A H -0.017194 0.540335 0.822826 0.091 Uiso 1 1 calc R U . . .
H32B H 0.028585 0.622680 0.839666 0.091 Uiso 1 1 calc R U . . .
H32C H 0.022318 0.561895 0.904592 0.091 Uiso 1 1 calc R U . . .
C33 C 0.1795(5) 0.4321(3) 0.8312(3) 0.0525(13) Uani 1 1 d . . . . .
H33A H 0.125838 0.413133 0.795196 0.079 Uiso 1 1 calc R U . . .
H33B H 0.158871 0.415085 0.880904 0.079 Uiso 1 1 calc R U . . .
H33C H 0.253312 0.413299 0.818922 0.079 Uiso 1 1 calc R U . . .
C34 C 0.0157(4) 0.5569(4) 0.6622(3) 0.0610(17) Uani 1 1 d . . . . .
H34A H -0.014085 0.516907 0.693548 0.091 Uiso 1 1 calc R U . . .
H34B H -0.011099 0.550343 0.611430 0.091 Uiso 1 1 calc R U . . .
H34C H -0.008702 0.605575 0.681138 0.091 Uiso 1 1 calc R U . . .
C35 C 0.2113(5) 0.4575(3) 0.6292(3) 0.0516(12) Uani 1 1 d . . . . .
H35A H 0.196295 0.420261 0.667778 0.077 Uiso 1 1 calc R U . . .
H35B H 0.290392 0.457234 0.617378 0.077 Uiso 1 1 calc R U . . .
H35C H 0.168728 0.445059 0.584724 0.077 Uiso 1 1 calc R U . . .
C36 C 0.2161(5) 0.6212(3) 0.5902(2) 0.0501(12) Uani 1 1 d . . . . .
H36A H 0.296690 0.626558 0.592083 0.075 Uiso 1 1 calc R U . . .
H36B H 0.181388 0.669902 0.599353 0.075 Uiso 1 1 calc R U . . .
H36C H 0.194129 0.602763 0.541326 0.075 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 N3 2.347(3) . ?
Ce1 N4 2.363(3) . ?
Ce1 N1 2.469(3) . ?
Ce1 N2 2.477(3) . ?
Ce1 Si1 3.4990(11) . ?
Si1 N3 1.713(3) . ?
Si1 C22 1.865(5) . ?
Si1 C21 1.884(4) . ?
Si1 C23 1.889(4) . ?
Si2 N3 1.721(4) . ?
Si2 C24 1.821(6) . ?
Si2 C25 1.853(5) . ?
Si2 C26 1.923(7) . ?
Si3 N4 1.723(4) . ?
Si3 C32 1.878(6) . ?
Si3 C33 1.882(5) . ?
Si3 C31 1.886(5) . ?
Si4 N4 1.714(4) . ?
Si4 C34 1.871(6) . ?
Si4 C35 1.874(5) . ?
Si4 C36 1.880(5) . ?
O1 C3 1.361(5) . ?
O1 C2 1.446(6) . ?
O2 C5 1.363(5) . ?
O2 C6 1.445(6) . ?
N1 C3 1.330(5) . ?
N1 C1 1.478(5) . ?
N2 C5 1.317(5) . ?
N2 C7 1.491(5) . ?
C1 C2 1.529(6) . ?
C1 C11 1.532(6) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.382(6) . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C6 C7 1.545(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C15 1.533(7) . ?
C7 H7 1.0000 . ?
C11 C14 1.524(6) . ?
C11 C12 1.526(7) . ?
C11 C13 1.539(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.527(7) . ?
C15 C17 1.540(8) . ?
C15 C18 1.547(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
N3 Ce1 N4 127.75(12) . . ?
N3 Ce1 N1 127.28(11) . . ?
N4 Ce1 N1 93.17(10) . . ?
N3 Ce1 N2 96.07(11) . . ?
N4 Ce1 N2 128.20(12) . . ?
N1 Ce1 N2 76.02(11) . . ?
N3 Ce1 Si1 25.57(9) . . ?
N4 Ce1 Si1 106.49(8) . . ?
N1 Ce1 Si1 152.30(8) . . ?
N2 Ce1 Si1 104.92(8) . . ?
N3 Si1 C22 113.7(2) . . ?
N3 Si1 C21 112.8(2) . . ?
C22 Si1 C21 106.7(3) . . ?
N3 Si1 C23 110.46(18) . . ?
C22 Si1 C23 105.3(2) . . ?
C21 Si1 C23 107.5(2) . . ?
C22 Si1 Ce1 123.9(2) . . ?
C21 Si1 Ce1 127.42(18) . . ?
C23 Si1 Ce1 74.25(14) . . ?
N3 Si2 C24 115.7(3) . . ?
N3 Si2 C25 110.56(19) . . ?
C24 Si2 C25 109.0(3) . . ?
N3 Si2 C26 111.2(3) . . ?
C24 Si2 C26 104.9(4) . . ?
C25 Si2 C26 104.8(3) . . ?
N4 Si3 C32 113.4(2) . . ?
N4 Si3 C33 113.2(2) . . ?
C32 Si3 C33 107.1(3) . . ?
N4 Si3 C31 111.48(18) . . ?
C32 Si3 C31 104.8(2) . . ?
C33 Si3 C31 106.2(2) . . ?
N4 Si4 C34 114.6(2) . . ?
N4 Si4 C35 111.9(2) . . ?
C34 Si4 C35 107.4(3) . . ?
N4 Si4 C36 110.72(18) . . ?
C34 Si4 C36 105.2(3) . . ?
C35 Si4 C36 106.5(2) . . ?
C3 O1 C2 107.4(3) . . ?
C5 O2 C6 107.4(3) . . ?
C3 N1 C1 108.1(3) . . ?
C3 N1 Ce1 128.4(3) . . ?
C1 N1 Ce1 121.9(2) . . ?
C5 N2 C7 108.0(3) . . ?
C5 N2 Ce1 128.9(3) . . ?
C7 N2 Ce1 122.7(2) . . ?
Si1 N3 Si2 122.86(17) . . ?
Si1 N3 Ce1 118.20(17) . . ?
Si2 N3 Ce1 118.94(17) . . ?
Si4 N4 Si3 122.33(16) . . ?
Si4 N4 Ce1 118.35(17) . . ?
Si3 N4 Ce1 119.32(18) . . ?
N1 C1 C2 103.2(3) . . ?
N1 C1 C11 113.2(3) . . ?
C2 C1 C11 114.8(4) . . ?
N1 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
C11 C1 H1 108.5 . . ?
O1 C2 C1 104.8(4) . . ?
O1 C2 H2A 110.8 . . ?
C1 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
N1 C3 O1 114.3(4) . . ?
N1 C3 C4 130.3(4) . . ?
O1 C3 C4 115.3(3) . . ?
C3 C4 C5 124.6(4) . . ?
C3 C4 H4 117.7 . . ?
C5 C4 H4 117.7 . . ?
N2 C5 O2 114.9(4) . . ?
N2 C5 C4 130.1(4) . . ?
O2 C5 C4 115.0(4) . . ?
O2 C6 C7 104.1(4) . . ?
O2 C6 H6A 110.9 . . ?
C7 C6 H6A 110.9 . . ?
O2 C6 H6B 110.9 . . ?
C7 C6 H6B 110.9 . . ?
H6A C6 H6B 109.0 . . ?
N2 C7 C15 112.8(4) . . ?
N2 C7 C6 102.4(3) . . ?
C15 C7 C6 116.0(4) . . ?
N2 C7 H7 108.4 . . ?
C15 C7 H7 108.4 . . ?
C6 C7 H7 108.4 . . ?
C14 C11 C12 109.1(4) . . ?
C14 C11 C1 108.7(3) . . ?
C12 C11 C1 112.3(4) . . ?
C14 C11 C13 108.7(4) . . ?
C12 C11 C13 109.8(4) . . ?
C1 C11 C13 108.3(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C7 108.7(4) . . ?
C16 C15 C17 109.6(5) . . ?
C7 C15 C17 111.4(4) . . ?
C16 C15 C18 109.5(4) . . ?
C7 C15 C18 107.5(5) . . ?
C17 C15 C18 110.1(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C22 Si1 N3 Si2 -64.8(3) . . . . ?
C21 Si1 N3 Si2 56.9(3) . . . . ?
C23 Si1 N3 Si2 177.2(2) . . . . ?
Ce1 Si1 N3 Si2 179.7(4) . . . . ?
C22 Si1 N3 Ce1 115.6(2) . . . . ?
C21 Si1 N3 Ce1 -122.8(2) . . . . ?
C23 Si1 N3 Ce1 -2.5(3) . . . . ?
C24 Si2 N3 Si1 37.0(5) . . . . ?
C25 Si2 N3 Si1 161.5(3) . . . . ?
C26 Si2 N3 Si1 -82.6(3) . . . . ?
C24 Si2 N3 Ce1 -143.4(4) . . . . ?
C25 Si2 N3 Ce1 -18.9(3) . . . . ?
C26 Si2 N3 Ce1 97.1(3) . . . . ?
C34 Si4 N4 Si3 44.7(3) . . . . ?
C35 Si4 N4 Si3 -77.8(3) . . . . ?
C36 Si4 N4 Si3 163.5(2) . . . . ?
C34 Si4 N4 Ce1 -135.7(3) . . . . ?
C35 Si4 N4 Ce1 101.8(2) . . . . ?
C36 Si4 N4 Ce1 -16.8(3) . . . . ?
C32 Si3 N4 Si4 -64.0(3) . . . . ?
C33 Si3 N4 Si4 58.3(3) . . . . ?
C31 Si3 N4 Si4 177.9(2) . . . . ?
C32 Si3 N4 Ce1 116.3(3) . . . . ?
C33 Si3 N4 Ce1 -121.4(2) . . . . ?
C31 Si3 N4 Ce1 -1.7(2) . . . . ?
C3 N1 C1 C2 8.5(5) . . . . ?
Ce1 N1 C1 C2 -158.2(3) . . . . ?
C3 N1 C1 C11 -116.2(4) . . . . ?
Ce1 N1 C1 C11 77.2(4) . . . . ?
C3 O1 C2 C1 14.0(5) . . . . ?
N1 C1 C2 O1 -13.4(5) . . . . ?
C11 C1 C2 O1 110.2(4) . . . . ?
C1 N1 C3 O1 0.2(5) . . . . ?
Ce1 N1 C3 O1 165.7(3) . . . . ?
C1 N1 C3 C4 -180.0(4) . . . . ?
Ce1 N1 C3 C4 -14.5(6) . . . . ?
C2 O1 C3 N1 -9.4(5) . . . . ?
C2 O1 C3 C4 170.7(4) . . . . ?
N1 C3 C4 C5 7.5(8) . . . . ?
O1 C3 C4 C5 -172.7(4) . . . . ?
C7 N2 C5 O2 -2.7(5) . . . . ?
Ce1 N2 C5 O2 169.7(3) . . . . ?
C7 N2 C5 C4 174.9(5) . . . . ?
Ce1 N2 C5 C4 -12.7(7) . . . . ?
C6 O2 C5 N2 -9.3(6) . . . . ?
C6 O2 C5 C4 172.8(4) . . . . ?
C3 C4 C5 N2 7.7(8) . . . . ?
C3 C4 C5 O2 -174.7(4) . . . . ?
C5 O2 C6 C7 16.3(6) . . . . ?
C5 N2 C7 C15 -113.1(4) . . . . ?
Ce1 N2 C7 C15 74.0(4) . . . . ?
C5 N2 C7 C6 12.4(5) . . . . ?
Ce1 N2 C7 C6 -160.5(3) . . . . ?
O2 C6 C7 N2 -17.1(5) . . . . ?
O2 C6 C7 C15 106.2(5) . . . . ?
N1 C1 C11 C14 -57.1(5) . . . . ?
C2 C1 C11 C14 -175.3(4) . . . . ?
N1 C1 C11 C12 63.6(5) . . . . ?
C2 C1 C11 C12 -54.5(6) . . . . ?
N1 C1 C11 C13 -175.0(3) . . . . ?
C2 C1 C11 C13 66.9(5) . . . . ?
N2 C7 C15 C16 -58.3(5) . . . . ?
C6 C7 C15 C16 -176.0(4) . . . . ?
N2 C7 C15 C17 62.5(5) . . . . ?
C6 C7 C15 C17 -55.1(6) . . . . ?
N2 C7 C15 C18 -176.7(4) . . . . ?
C6 C7 C15 C18 65.6(5) . . . . ?

_refine_diff_density_max         1.045
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.064


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
####################################################################### 
# 
# 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_zch026
_database_code_depnum_ccdc_archive 'CCDC 2202536'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C27 H61 La N4 O2 Si4)'
_chemical_formula_sum            'C54 H122 La2 N8 O4 Si8'
_chemical_formula_weight         1450.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   10.9205(2)
_cell_length_b                   17.7934(4)
_cell_length_c                   40.2620(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7823.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9724
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      68.30

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             3040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    9.811
_shelx_estimated_absorpt_T_min   0.077
_shelx_estimated_absorpt_T_max   0.434
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0310
_exptl_absorpt_correction_T_max  0.3413
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43790
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.715
_diffrn_reflns_theta_max         68.313
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.900
_reflns_number_total             12899
_reflns_number_gt                12713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.646
_reflns_Friedel_fraction_max     0.788
_reflns_Friedel_fraction_full    0.789

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+1.7934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.038(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         12899
_refine_ls_number_parameters     722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
La1A La 0.58926(2) 0.53791(2) 0.53794(2) 0.02508(8) Uani 1 1 d . . . . .
Si1A Si 0.80662(12) 0.54728(8) 0.47153(3) 0.0323(3) Uani 1 1 d . . . . .
Si2A Si 0.57806(13) 0.64389(8) 0.46800(3) 0.0329(3) Uani 1 1 d . . . . .
Si3A Si 0.39391(17) 0.39721(11) 0.49594(5) 0.0508(4) Uani 1 1 d . . . . .
Si4A Si 0.29712(13) 0.48634(9) 0.55366(4) 0.0416(3) Uani 1 1 d . . . . .
O1A O 0.7934(3) 0.7272(2) 0.56197(9) 0.0351(8) Uani 1 1 d . . . . .
O2A O 0.9301(3) 0.4901(2) 0.58720(9) 0.0335(7) Uani 1 1 d . . . . .
N1A N 0.6321(4) 0.6522(2) 0.57401(10) 0.0279(8) Uani 1 1 d . . . . .
N2A N 0.7240(4) 0.4855(2) 0.58281(10) 0.0289(8) Uani 1 1 d . . . . .
N3A N 0.6688(4) 0.5788(2) 0.48663(10) 0.0317(8) Uani 1 1 d . . . . .
N4A N 0.4122(4) 0.4631(3) 0.52688(12) 0.0363(9) Uani 1 1 d . . . . .
C1A C 0.7497(4) 0.6562(3) 0.56801(11) 0.0261(9) Uani 1 1 d . . . . .
C2A C 0.8372(4) 0.5990(3) 0.56625(12) 0.0288(9) Uani 1 1 d . . . . .
H2A H 0.912522 0.610676 0.555662 0.035 Uiso 1 1 calc R U . . .
C3A C 0.8235(4) 0.5253(3) 0.57882(11) 0.0278(9) Uani 1 1 d . . . . .
C11A C 0.6875(5) 0.7757(3) 0.56061(13) 0.0358(11) Uani 1 1 d . . . . .
H11A H 0.662688 0.785484 0.537353 0.043 Uiso 1 1 calc R U . . .
H11B H 0.703768 0.824220 0.571804 0.043 Uiso 1 1 calc R U . . .
C12A C 0.5895(5) 0.7309(3) 0.57904(11) 0.0290(9) Uani 1 1 d . . . . .
H12A H 0.509316 0.737666 0.567417 0.035 Uiso 1 1 calc R U . . .
C13A C 0.5738(5) 0.7531(3) 0.61626(12) 0.0367(11) Uani 1 1 d . . . . .
C14A C 0.6947(6) 0.7486(4) 0.63477(15) 0.0469(14) Uani 1 1 d . . . . .
H14A H 0.680839 0.758404 0.658429 0.070 Uiso 1 1 calc R U . . .
H14B H 0.751444 0.786186 0.625834 0.070 Uiso 1 1 calc R U . . .
H14C H 0.729867 0.698329 0.632005 0.070 Uiso 1 1 calc R U . . .
C15A C 0.4832(6) 0.6998(4) 0.63272(15) 0.0501(15) Uani 1 1 d . . . . .
H15A H 0.472321 0.714126 0.656041 0.075 Uiso 1 1 calc R U . . .
H15B H 0.514628 0.648288 0.631513 0.075 Uiso 1 1 calc R U . . .
H15C H 0.404243 0.702656 0.621209 0.075 Uiso 1 1 calc R U . . .
C16A C 0.5237(7) 0.8330(4) 0.61758(16) 0.0516(15) Uani 1 1 d . . . . .
H16A H 0.515495 0.848758 0.640788 0.077 Uiso 1 1 calc R U . . .
H16B H 0.443374 0.834585 0.606759 0.077 Uiso 1 1 calc R U . . .
H16C H 0.580073 0.866951 0.606025 0.077 Uiso 1 1 calc R U . . .
C21A C 0.8972(5) 0.4140(3) 0.59630(16) 0.0405(12) Uani 1 1 d . . . . .
H21A H 0.940770 0.398133 0.616691 0.049 Uiso 1 1 calc R U . . .
H21B H 0.916853 0.378422 0.578164 0.049 Uiso 1 1 calc R U . . .
C22A C 0.7601(5) 0.4179(3) 0.60218(13) 0.0332(11) Uani 1 1 d . . . . .
H22A H 0.746605 0.429205 0.626227 0.040 Uiso 1 1 calc R U . . .
C23A C 0.6879(5) 0.3466(3) 0.59376(15) 0.0394(12) Uani 1 1 d . . . . .
C24A C 0.5556(6) 0.3566(4) 0.6052(2) 0.0582(18) Uani 1 1 d . . . . .
H24A H 0.522920 0.403663 0.596220 0.087 Uiso 1 1 calc R U . . .
H24B H 0.552873 0.358075 0.629506 0.087 Uiso 1 1 calc R U . . .
H24C H 0.506149 0.314340 0.597169 0.087 Uiso 1 1 calc R U . . .
C25A C 0.7457(7) 0.2806(4) 0.6128(2) 0.0576(17) Uani 1 1 d . . . . .
H25A H 0.829992 0.272994 0.605162 0.086 Uiso 1 1 calc R U . . .
H25B H 0.697968 0.234854 0.608830 0.086 Uiso 1 1 calc R U . . .
H25C H 0.746053 0.291900 0.636654 0.086 Uiso 1 1 calc R U . . .
C26A C 0.6909(8) 0.3283(4) 0.55678(18) 0.0561(16) Uani 1 1 d . . . . .
H26A H 0.654287 0.369840 0.544253 0.084 Uiso 1 1 calc R U . . .
H26B H 0.644353 0.282147 0.552659 0.084 Uiso 1 1 calc R U . . .
H26C H 0.775910 0.321186 0.549666 0.084 Uiso 1 1 calc R U . . .
C31A C 0.9319(5) 0.6185(4) 0.47544(15) 0.0427(12) Uani 1 1 d . . . . .
H31A H 0.942143 0.632223 0.498850 0.064 Uiso 1 1 calc R U . . .
H31B H 0.910619 0.663337 0.462550 0.064 Uiso 1 1 calc R U . . .
H31C H 1.008555 0.597187 0.466980 0.064 Uiso 1 1 calc R U . . .
C32A C 0.8563(5) 0.4610(3) 0.49507(15) 0.0423(12) Uani 1 1 d . . . . .
H32A H 0.868374 0.473834 0.518507 0.063 Uiso 1 1 calc R U . . .
H32B H 0.933231 0.442114 0.485736 0.063 Uiso 1 1 calc R U . . .
H32C H 0.793016 0.422153 0.493200 0.063 Uiso 1 1 calc R U . . .
C33A C 0.7994(6) 0.5206(4) 0.42622(16) 0.0519(15) Uani 1 1 d . . . . .
H33A H 0.788415 0.565998 0.412749 0.078 Uiso 1 1 calc R U . . .
H33B H 0.730207 0.486506 0.422570 0.078 Uiso 1 1 calc R U . . .
H33C H 0.875658 0.495526 0.419816 0.078 Uiso 1 1 calc R U . . .
C34A C 0.4475(5) 0.6643(3) 0.49771(14) 0.0392(12) Uani 1 1 d . . . . .
H34A H 0.393650 0.702552 0.488040 0.059 Uiso 1 1 calc R U . . .
H34B H 0.480622 0.682761 0.518812 0.059 Uiso 1 1 calc R U . . .
H34C H 0.400701 0.618154 0.501643 0.059 Uiso 1 1 calc R U . . .
C35A C 0.6558(7) 0.7348(4) 0.45827(18) 0.0529(15) Uani 1 1 d . . . . .
H35A H 0.594866 0.771613 0.450885 0.079 Uiso 1 1 calc R U . . .
H35B H 0.716240 0.726885 0.440619 0.079 Uiso 1 1 calc R U . . .
H35C H 0.697155 0.753625 0.478215 0.079 Uiso 1 1 calc R U . . .
C36A C 0.5022(7) 0.6127(4) 0.42845(16) 0.0555(17) Uani 1 1 d . . . . .
H36A H 0.564159 0.606722 0.411047 0.083 Uiso 1 1 calc R U . . .
H36B H 0.442141 0.650530 0.421524 0.083 Uiso 1 1 calc R U . . .
H36C H 0.460639 0.564607 0.432145 0.083 Uiso 1 1 calc R U . . .
C41A C 0.5353(9) 0.3907(5) 0.4699(2) 0.073(2) Uani 1 1 d . . . . .
H41A H 0.600541 0.366311 0.482653 0.110 Uiso 1 1 calc R U . . .
H41B H 0.561508 0.441259 0.463399 0.110 Uiso 1 1 calc R U . . .
H41C H 0.517867 0.361002 0.449918 0.110 Uiso 1 1 calc R U . . .
C42A C 0.3644(12) 0.3001(5) 0.5124(3) 0.090(3) Uani 1 1 d . . . . .
H42A H 0.420876 0.289575 0.530710 0.135 Uiso 1 1 calc R U . . .
H42B H 0.377187 0.263284 0.494593 0.135 Uiso 1 1 calc R U . . .
H42C H 0.279860 0.296737 0.520370 0.135 Uiso 1 1 calc R U . . .
C43A C 0.2649(10) 0.4197(8) 0.4666(3) 0.099(4) Uani 1 1 d . . . . .
H43A H 0.268198 0.473010 0.460612 0.149 Uiso 1 1 calc R U . . .
H43B H 0.186478 0.408844 0.477477 0.149 Uiso 1 1 calc R U . . .
H43C H 0.272673 0.388922 0.446561 0.149 Uiso 1 1 calc R U . . .
C44A C 0.3618(6) 0.5534(5) 0.58472(18) 0.0584(18) Uani 1 1 d . . . . .
H44A H 0.428782 0.529085 0.596846 0.088 Uiso 1 1 calc R U . . .
H44B H 0.297596 0.568359 0.600384 0.088 Uiso 1 1 calc R U . . .
H44C H 0.393079 0.598037 0.573234 0.088 Uiso 1 1 calc R U . . .
C45A C 0.1686(6) 0.5386(5) 0.5339(2) 0.067(2) Uani 1 1 d . . . . .
H45A H 0.115545 0.559693 0.551172 0.100 Uiso 1 1 calc R U . . .
H45B H 0.121005 0.504231 0.519916 0.100 Uiso 1 1 calc R U . . .
H45C H 0.201544 0.579368 0.520184 0.100 Uiso 1 1 calc R U . . .
C46A C 0.2293(6) 0.4073(4) 0.5781(2) 0.063(2) Uani 1 1 d . . . . .
H46A H 0.176200 0.427645 0.595568 0.095 Uiso 1 1 calc R U . . .
H46B H 0.295154 0.377742 0.588321 0.095 Uiso 1 1 calc R U . . .
H46C H 0.181160 0.374989 0.563372 0.095 Uiso 1 1 calc R U . . .
La1B La 0.82337(2) 0.57240(2) 0.77285(2) 0.02537(8) Uani 1 1 d . . . . .
Si1B Si 0.54935(13) 0.55368(9) 0.73237(4) 0.0385(3) Uani 1 1 d . . . . .
Si2B Si 0.62986(16) 0.41138(8) 0.76764(4) 0.0432(3) Uani 1 1 d . . . . .
Si3B Si 0.83738(14) 0.74859(7) 0.80573(4) 0.0364(3) Uani 1 1 d . . . . .
Si4B Si 0.64948(14) 0.65326(8) 0.84112(3) 0.0367(3) Uani 1 1 d . . . . .
O1B O 0.9045(4) 0.4883(2) 0.67982(9) 0.0443(9) Uani 1 1 d . . . . .
O2B O 1.0685(5) 0.3879(2) 0.77522(11) 0.0493(10) Uani 1 1 d . . . . .
N1B N 0.9344(4) 0.5786(2) 0.71819(10) 0.0310(9) Uani 1 1 d . . . . .
N2B N 1.0261(4) 0.5110(2) 0.78395(10) 0.0291(8) Uani 1 1 d . . . . .
N3B N 0.6472(4) 0.5035(2) 0.75685(11) 0.0329(9) Uani 1 1 d . . . . .
N4B N 0.7643(4) 0.6652(2) 0.81260(11) 0.0335(9) Uani 1 1 d . . . . .
C1B C 0.9323(5) 0.5069(3) 0.71179(13) 0.0348(11) Uani 1 1 d . . . . .
C2B C 0.9531(5) 0.4470(3) 0.73384(13) 0.0390(12) Uani 1 1 d . . . . .
H2B H 0.922225 0.399056 0.727786 0.047 Uiso 1 1 calc R U . . .
C3B C 1.0161(5) 0.4527(3) 0.76416(13) 0.0354(11) Uani 1 1 d . . . . .
C11B C 0.8768(6) 0.5585(4) 0.66347(14) 0.0466(14) Uani 1 1 d . . . . .
H11C H 0.787282 0.566566 0.662046 0.056 Uiso 1 1 calc R U . . .
H11D H 0.911847 0.559716 0.640794 0.056 Uiso 1 1 calc R U . . .
C12B C 0.9365(5) 0.6175(3) 0.68550(13) 0.0383(12) Uani 1 1 d . . . . .
H12B H 0.883676 0.663366 0.686450 0.046 Uiso 1 1 calc R U . . .
C13B C 1.0680(6) 0.6397(4) 0.67443(14) 0.0456(13) Uani 1 1 d . . . . .
C14B C 1.0569(8) 0.6856(6) 0.6420(2) 0.074(2) Uani 1 1 d . . . . .
H14D H 1.137709 0.704675 0.635644 0.112 Uiso 1 1 calc R U . . .
H14E H 1.000856 0.727861 0.645496 0.112 Uiso 1 1 calc R U . . .
H14F H 1.025003 0.653268 0.624276 0.112 Uiso 1 1 calc R U . . .
C15B C 1.1263(6) 0.6904(4) 0.70073(18) 0.0523(15) Uani 1 1 d . . . . .
H15D H 1.129453 0.663634 0.721999 0.078 Uiso 1 1 calc R U . . .
H15E H 1.077328 0.736157 0.703217 0.078 Uiso 1 1 calc R U . . .
H15F H 1.209570 0.703742 0.693830 0.078 Uiso 1 1 calc R U . . .
C16B C 1.1493(6) 0.5715(5) 0.66897(18) 0.0566(16) Uani 1 1 d . . . . .
H16D H 1.156939 0.543403 0.689797 0.085 Uiso 1 1 calc R U . . .
H16E H 1.230587 0.588058 0.661665 0.085 Uiso 1 1 calc R U . . .
H16F H 1.112956 0.539153 0.651928 0.085 Uiso 1 1 calc R U . . .
C21B C 1.1127(6) 0.4042(3) 0.80824(15) 0.0453(14) Uani 1 1 d . . . . .
H21C H 1.193895 0.381051 0.812067 0.054 Uiso 1 1 calc R U . . .
H21D H 1.054788 0.385768 0.825301 0.054 Uiso 1 1 calc R U . . .
C22B C 1.1213(5) 0.4905(3) 0.80889(13) 0.0342(11) Uani 1 1 d . . . . .
H22B H 1.202623 0.504619 0.799318 0.041 Uiso 1 1 calc R U . . .
C23B C 1.1110(5) 0.5283(3) 0.84256(13) 0.0376(11) Uani 1 1 d . . . . .
C24B C 0.9828(6) 0.5227(4) 0.85712(14) 0.0492(15) Uani 1 1 d . . . . .
H24D H 0.983154 0.542084 0.879903 0.074 Uiso 1 1 calc R U . . .
H24E H 0.956603 0.469984 0.857259 0.074 Uiso 1 1 calc R U . . .
H24F H 0.925911 0.552314 0.843593 0.074 Uiso 1 1 calc R U . . .
C25B C 1.1443(8) 0.6109(4) 0.83855(19) 0.0617(19) Uani 1 1 d . . . . .
H25D H 1.132265 0.637044 0.859732 0.093 Uiso 1 1 calc R U . . .
H25E H 1.091798 0.633697 0.821558 0.093 Uiso 1 1 calc R U . . .
H25F H 1.230196 0.615259 0.831774 0.093 Uiso 1 1 calc R U . . .
C26B C 1.2040(6) 0.4912(5) 0.86594(16) 0.0535(16) Uani 1 1 d . . . . .
H26D H 1.207202 0.519189 0.886886 0.080 Uiso 1 1 calc R U . . .
H26E H 1.285059 0.491430 0.855526 0.080 Uiso 1 1 calc R U . . .
H26F H 1.178975 0.439246 0.870361 0.080 Uiso 1 1 calc R U . . .
C31B C 0.6179(6) 0.6507(4) 0.72698(16) 0.0450(13) Uani 1 1 d . . . . .
H31D H 0.561879 0.682082 0.713952 0.068 Uiso 1 1 calc R U . . .
H31E H 0.696488 0.646675 0.715367 0.068 Uiso 1 1 calc R U . . .
H31F H 0.630787 0.673668 0.748834 0.068 Uiso 1 1 calc R U . . .
C32B C 0.5262(7) 0.5120(5) 0.69014(17) 0.0604(18) Uani 1 1 d . . . . .
H32D H 0.477627 0.546543 0.676500 0.091 Uiso 1 1 calc R U . . .
H32E H 0.482850 0.463983 0.692205 0.091 Uiso 1 1 calc R U . . .
H32F H 0.605903 0.503624 0.679595 0.091 Uiso 1 1 calc R U . . .
C33B C 0.3928(6) 0.5686(5) 0.7507(2) 0.0642(19) Uani 1 1 d . . . . .
H33D H 0.351463 0.609588 0.738968 0.096 Uiso 1 1 calc R U . . .
H33E H 0.400742 0.581599 0.774298 0.096 Uiso 1 1 calc R U . . .
H33F H 0.344654 0.522392 0.748534 0.096 Uiso 1 1 calc R U . . .
C34B C 0.6535(9) 0.3431(4) 0.7327(2) 0.070(2) Uani 1 1 d . . . . .
H34D H 0.583831 0.345652 0.717430 0.104 Uiso 1 1 calc R U . . .
H34E H 0.660151 0.292045 0.741723 0.104 Uiso 1 1 calc R U . . .
H34F H 0.728914 0.355793 0.720786 0.104 Uiso 1 1 calc R U . . .
C35B C 0.7449(7) 0.3883(4) 0.80129(18) 0.0542(16) Uani 1 1 d . . . . .
H35D H 0.823994 0.376144 0.791108 0.081 Uiso 1 1 calc R U . . .
H35E H 0.715848 0.345034 0.814140 0.081 Uiso 1 1 calc R U . . .
H35F H 0.754473 0.431686 0.816044 0.081 Uiso 1 1 calc R U . . .
C36B C 0.4730(7) 0.3894(4) 0.78534(19) 0.0582(17) Uani 1 1 d . . . . .
H36D H 0.410530 0.398176 0.768303 0.087 Uiso 1 1 calc R U . . .
H36E H 0.457169 0.421993 0.804484 0.087 Uiso 1 1 calc R U . . .
H36F H 0.470301 0.336712 0.792370 0.087 Uiso 1 1 calc R U . . .
C41B C 0.9436(6) 0.7315(3) 0.76967(16) 0.0479(14) Uani 1 1 d . . . . .
H41D H 0.997665 0.689056 0.774792 0.072 Uiso 1 1 calc R U . . .
H41E H 0.992986 0.776543 0.765660 0.072 Uiso 1 1 calc R U . . .
H41F H 0.895427 0.719860 0.749780 0.072 Uiso 1 1 calc R U . . .
C42B C 0.7345(8) 0.8281(4) 0.7935(2) 0.0611(18) Uani 1 1 d . . . . .
H42D H 0.783952 0.869567 0.784720 0.092 Uiso 1 1 calc R U . . .
H42E H 0.688631 0.845388 0.812956 0.092 Uiso 1 1 calc R U . . .
H42F H 0.677163 0.810944 0.776370 0.092 Uiso 1 1 calc R U . . .
C43B C 0.9319(7) 0.7844(4) 0.84081(19) 0.0594(18) Uani 1 1 d . . . . .
H43D H 0.980789 0.827312 0.833257 0.089 Uiso 1 1 calc R U . . .
H43E H 0.986501 0.744461 0.848647 0.089 Uiso 1 1 calc R U . . .
H43F H 0.878141 0.800303 0.858991 0.089 Uiso 1 1 calc R U . . .
C44B C 0.5048(7) 0.7037(5) 0.8287(2) 0.0616(18) Uani 1 1 d . . . . .
H44D H 0.482925 0.689855 0.805876 0.092 Uiso 1 1 calc R U . . .
H44E H 0.517957 0.758111 0.829952 0.092 Uiso 1 1 calc R U . . .
H44F H 0.438243 0.689382 0.843731 0.092 Uiso 1 1 calc R U . . .
C45B C 0.6939(8) 0.6848(4) 0.88416(15) 0.0572(17) Uani 1 1 d . . . . .
H45D H 0.771393 0.661023 0.890498 0.086 Uiso 1 1 calc R U . . .
H45E H 0.629822 0.670188 0.899932 0.086 Uiso 1 1 calc R U . . .
H45F H 0.703533 0.739541 0.884416 0.086 Uiso 1 1 calc R U . . .
C46B C 0.6080(6) 0.5519(4) 0.84420(15) 0.0478(14) Uani 1 1 d . . . . .
H46D H 0.583664 0.533235 0.822268 0.072 Uiso 1 1 calc R U . . .
H46E H 0.539710 0.545853 0.859773 0.072 Uiso 1 1 calc R U . . .
H46F H 0.678757 0.523233 0.852186 0.072 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
La1A N3A 2.356(4) . ?
La1A N4A 2.389(4) . ?
La1A N2A 2.509(4) . ?
La1A N1A 2.542(4) . ?
La1A C1A 2.994(5) . ?
La1A C3A 3.050(5) . ?
La1A C44A 3.129(6) . ?
La1A C2A 3.132(5) . ?
La1A Si4A 3.3794(14) . ?
La1A Si2A 3.3914(13) . ?
Si1A N3A 1.717(4) . ?
Si1A C31A 1.871(6) . ?
Si1A C32A 1.884(6) . ?
Si1A C33A 1.886(6) . ?
Si2A N3A 1.699(4) . ?
Si2A C35A 1.869(7) . ?
Si2A C36A 1.879(6) . ?
Si2A C34A 1.896(6) . ?
Si3A N4A 1.723(5) . ?
Si3A C41A 1.870(9) . ?
Si3A C42A 1.878(10) . ?
Si3A C43A 1.881(10) . ?
Si4A N4A 1.706(5) . ?
Si4A C45A 1.862(7) . ?
Si4A C44A 1.868(8) . ?
Si4A C46A 1.871(7) . ?
O1A C1A 1.372(6) . ?
O1A C11A 1.445(7) . ?
O2A C3A 1.364(6) . ?
O2A C21A 1.448(7) . ?
N1A C1A 1.309(7) . ?
N1A C12A 1.490(6) . ?
N2A C3A 1.306(7) . ?
N2A C22A 1.487(6) . ?
C1A C2A 1.397(7) . ?
C2A C3A 1.414(7) . ?
C11A C12A 1.527(7) . ?
C12A C13A 1.559(7) . ?
C13A C14A 1.518(8) . ?
C13A C16A 1.523(8) . ?
C13A C15A 1.523(9) . ?
C21A C22A 1.518(7) . ?
C22A C23A 1.532(8) . ?
C23A C26A 1.524(10) . ?
C23A C24A 1.527(9) . ?
C23A C25A 1.538(8) . ?
La1B N3B 2.370(4) . ?
La1B N4B 2.389(4) . ?
La1B N2B 2.510(4) . ?
La1B N1B 2.515(4) . ?
La1B C1B 2.969(5) . ?
La1B C3B 3.014(5) . ?
La1B C2B 3.074(5) . ?
La1B C41B 3.123(6) . ?
La1B Si3B 3.4067(13) . ?
La1B Si1B 3.4236(14) . ?
Si1B N3B 1.705(5) . ?
Si1B C32B 1.872(7) . ?
Si1B C33B 1.882(7) . ?
Si1B C31B 1.895(7) . ?
Si2B N3B 1.707(5) . ?
Si2B C34B 1.876(8) . ?
Si2B C35B 1.893(7) . ?
Si2B C36B 1.896(7) . ?
Si3B N4B 1.707(5) . ?
Si3B C43B 1.862(7) . ?
Si3B C42B 1.872(7) . ?
Si3B C41B 1.883(7) . ?
Si4B N4B 1.713(5) . ?
Si4B C46B 1.864(7) . ?
Si4B C45B 1.885(7) . ?
Si4B C44B 1.885(7) . ?
O1B C1B 1.364(7) . ?
O1B C11B 1.444(8) . ?
O2B C3B 1.362(7) . ?
O2B C21B 1.444(8) . ?
N1B C1B 1.301(7) . ?
N1B C12B 1.488(6) . ?
N2B C3B 1.311(7) . ?
N2B C22B 1.490(6) . ?
C1B C2B 1.405(8) . ?
C2B C3B 1.405(8) . ?
C11B C12B 1.521(8) . ?
C12B C13B 1.554(8) . ?
C13B C16B 1.519(10) . ?
C13B C15B 1.530(10) . ?
C13B C14B 1.545(9) . ?
C21B C22B 1.538(8) . ?
C22B C23B 1.517(8) . ?
C23B C24B 1.522(9) . ?
C23B C25B 1.523(9) . ?
C23B C26B 1.534(8) . ?

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
N3A La1A N4A 107.86(15) . . ?
N3A La1A N2A 121.99(14) . . ?
N4A La1A N2A 113.70(15) . . ?
N3A La1A N1A 100.73(14) . . ?
N4A La1A N1A 134.51(15) . . ?
N2A La1A N1A 77.16(14) . . ?
N3A La1A C1A 85.52(13) . . ?
N4A La1A C1A 160.13(15) . . ?
N2A La1A C1A 68.08(13) . . ?
N1A La1A C1A 25.72(14) . . ?
N3A La1A C3A 100.77(14) . . ?
N4A La1A C3A 137.59(14) . . ?
N2A La1A C3A 24.82(14) . . ?
N1A La1A C3A 66.18(13) . . ?
C1A La1A C3A 48.91(13) . . ?
N3A La1A C44A 142.48(19) . . ?
N4A La1A C44A 61.25(18) . . ?
N2A La1A C44A 93.71(18) . . ?
N1A La1A C44A 74.44(17) . . ?
C1A La1A C44A 99.16(17) . . ?
C3A La1A C44A 110.32(17) . . ?
N3A La1A C2A 83.88(14) . . ?
N4A La1A C2A 163.89(14) . . ?
N2A La1A C2A 50.21(13) . . ?
N1A La1A C2A 49.86(13) . . ?
C1A La1A C2A 26.24(13) . . ?
C3A La1A C2A 26.40(13) . . ?
C44A La1A C2A 115.87(16) . . ?
N3A La1A Si4A 126.58(11) . . ?
N4A La1A Si4A 28.31(12) . . ?
N2A La1A Si4A 108.53(10) . . ?
N1A La1A Si4A 106.51(10) . . ?
C1A La1A Si4A 131.89(10) . . ?
C3A La1A Si4A 132.12(9) . . ?
C44A La1A Si4A 33.07(14) . . ?
C2A La1A Si4A 147.36(9) . . ?
N3A La1A Si2A 27.58(11) . . ?
N4A La1A Si2A 97.22(11) . . ?
N2A La1A Si2A 145.64(10) . . ?
N1A La1A Si2A 92.08(9) . . ?
C1A La1A Si2A 88.05(9) . . ?
C3A La1A Si2A 121.29(9) . . ?
C44A La1A Si2A 114.97(16) . . ?
C2A La1A Si2A 98.07(9) . . ?
Si4A La1A Si2A 105.81(4) . . ?
N3A Si1A C31A 113.0(3) . . ?
N3A Si1A C32A 109.9(2) . . ?
C31A Si1A C32A 107.4(3) . . ?
N3A Si1A C33A 112.8(3) . . ?
C31A Si1A C33A 106.4(3) . . ?
C32A Si1A C33A 107.1(3) . . ?
N3A Si2A C35A 114.7(3) . . ?
N3A Si2A C36A 115.5(3) . . ?
C35A Si2A C36A 106.2(4) . . ?
N3A Si2A C34A 106.9(2) . . ?
C35A Si2A C34A 107.9(3) . . ?
C36A Si2A C34A 105.0(3) . . ?
C35A Si2A La1A 129.7(2) . . ?
C36A Si2A La1A 123.7(3) . . ?
C34A Si2A La1A 67.03(17) . . ?
N4A Si3A C41A 110.6(3) . . ?
N4A Si3A C42A 113.1(4) . . ?
C41A Si3A C42A 106.4(5) . . ?
N4A Si3A C43A 113.3(5) . . ?
C41A Si3A C43A 106.3(5) . . ?
C42A Si3A C43A 106.7(6) . . ?
N4A Si4A C45A 113.9(3) . . ?
N4A Si4A C44A 107.4(3) . . ?
C45A Si4A C44A 104.6(4) . . ?
N4A Si4A C46A 116.3(3) . . ?
C45A Si4A C46A 107.6(3) . . ?
C44A Si4A C46A 106.1(4) . . ?
C45A Si4A La1A 119.7(2) . . ?
C44A Si4A La1A 66.1(2) . . ?
C46A Si4A La1A 132.6(2) . . ?
C1A O1A C11A 106.2(4) . . ?
C3A O2A C21A 106.3(4) . . ?
C1A N1A C12A 106.3(4) . . ?
C1A N1A La1A 96.8(3) . . ?
C12A N1A La1A 140.5(3) . . ?
C3A N2A C22A 106.4(4) . . ?
C3A N2A La1A 101.4(3) . . ?
C22A N2A La1A 146.4(3) . . ?
Si2A N3A Si1A 125.3(2) . . ?
Si2A N3A La1A 112.5(2) . . ?
Si1A N3A La1A 122.2(2) . . ?
Si4A N4A Si3A 122.4(2) . . ?
Si4A N4A La1A 110.1(2) . . ?
Si3A N4A La1A 127.4(2) . . ?
N1A C1A O1A 115.1(4) . . ?
N1A C1A C2A 129.8(5) . . ?
O1A C1A C2A 115.1(4) . . ?
N1A C1A La1A 57.4(3) . . ?
O1A C1A La1A 141.2(3) . . ?
C2A C1A La1A 82.4(3) . . ?
C1A C2A C3A 125.8(4) . . ?
C1A C2A La1A 71.4(3) . . ?
C3A C2A La1A 73.6(3) . . ?
N2A C3A O2A 115.6(4) . . ?
N2A C3A C2A 129.3(4) . . ?
O2A C3A C2A 115.1(4) . . ?
N2A C3A La1A 53.7(2) . . ?
O2A C3A La1A 152.0(3) . . ?
C2A C3A La1A 80.0(3) . . ?
O1A C11A C12A 103.3(4) . . ?
N1A C12A C11A 101.9(4) . . ?
N1A C12A C13A 113.8(4) . . ?
C11A C12A C13A 114.3(4) . . ?
C14A C13A C16A 110.2(5) . . ?
C14A C13A C15A 108.6(5) . . ?
C16A C13A C15A 109.4(5) . . ?
C14A C13A C12A 111.3(5) . . ?
C16A C13A C12A 108.0(4) . . ?
C15A C13A C12A 109.4(5) . . ?
O2A C21A C22A 104.0(4) . . ?
N2A C22A C21A 102.5(4) . . ?
N2A C22A C23A 114.7(4) . . ?
C21A C22A C23A 115.8(5) . . ?
C26A C23A C24A 109.8(6) . . ?
C26A C23A C22A 112.5(5) . . ?
C24A C23A C22A 108.9(5) . . ?
C26A C23A C25A 108.4(6) . . ?
C24A C23A C25A 109.1(5) . . ?
C22A C23A C25A 108.1(5) . . ?
Si4A C44A La1A 80.8(2) . . ?
N3B La1B N4B 108.68(16) . . ?
N3B La1B N2B 122.65(15) . . ?
N4B La1B N2B 114.85(14) . . ?
N3B La1B N1B 100.15(15) . . ?
N4B La1B N1B 133.33(15) . . ?
N2B La1B N1B 75.49(13) . . ?
N3B La1B C1B 84.12(15) . . ?
N4B La1B C1B 159.11(16) . . ?
N2B La1B C1B 67.85(14) . . ?
N1B La1B C1B 25.78(15) . . ?
N3B La1B C3B 99.81(15) . . ?
N4B La1B C3B 139.01(15) . . ?
N2B La1B C3B 25.42(15) . . ?
N1B La1B C3B 65.96(14) . . ?
C1B La1B C3B 49.22(14) . . ?
N3B La1B C2B 81.97(16) . . ?
N4B La1B C2B 165.59(15) . . ?
N2B La1B C2B 50.81(14) . . ?
N1B La1B C2B 50.39(15) . . ?
C1B La1B C2B 26.82(16) . . ?
C3B La1B C2B 26.66(15) . . ?
N3B La1B C41B 143.00(18) . . ?
N4B La1B C41B 60.94(16) . . ?
N2B La1B C41B 91.78(17) . . ?
N1B La1B C41B 73.84(15) . . ?
C1B La1B C41B 98.81(16) . . ?
C3B La1B C41B 109.98(17) . . ?
C2B La1B C41B 116.29(17) . . ?
N3B La1B Si3B 128.15(11) . . ?
N4B La1B Si3B 27.79(12) . . ?
N2B La1B Si3B 106.98(10) . . ?
N1B La1B Si3B 106.15(10) . . ?
C1B La1B Si3B 131.67(11) . . ?
C3B La1B Si3B 131.59(11) . . ?
C2B La1B Si3B 147.74(12) . . ?
C41B La1B Si3B 33.17(12) . . ?
N3B La1B Si1B 27.23(11) . . ?
N4B La1B Si1B 98.63(11) . . ?
N2B La1B Si1B 144.45(10) . . ?
N1B La1B Si1B 90.53(10) . . ?
C1B La1B Si1B 85.30(11) . . ?
C3B La1B Si1B 119.11(11) . . ?
C2B La1B Si1B 95.11(11) . . ?
C41B La1B Si1B 115.86(14) . . ?
Si3B La1B Si1B 108.29(4) . . ?
N3B Si1B C32B 113.7(3) . . ?
N3B Si1B C33B 114.6(3) . . ?
C32B Si1B C33B 106.9(4) . . ?
N3B Si1B C31B 107.2(2) . . ?
C32B Si1B C31B 108.1(3) . . ?
C33B Si1B C31B 106.0(4) . . ?
C32B Si1B La1B 126.1(3) . . ?
C33B Si1B La1B 126.4(3) . . ?
C31B Si1B La1B 67.70(18) . . ?
N3B Si2B C34B 114.6(3) . . ?
N3B Si2B C35B 108.5(3) . . ?
C34B Si2B C35B 107.7(4) . . ?
N3B Si2B C36B 113.2(3) . . ?
C34B Si2B C36B 105.8(4) . . ?
C35B Si2B C36B 106.6(3) . . ?
N4B Si3B C43B 115.7(3) . . ?
N4B Si3B C42B 114.7(3) . . ?
C43B Si3B C42B 105.9(4) . . ?
N4B Si3B C41B 105.8(2) . . ?
C43B Si3B C41B 107.4(3) . . ?
C42B Si3B C41B 106.8(4) . . ?
C43B Si3B La1B 129.4(3) . . ?
C42B Si3B La1B 124.5(3) . . ?
C41B Si3B La1B 65.10(17) . . ?
N4B Si4B C46B 110.1(3) . . ?
N4B Si4B C45B 113.0(3) . . ?
C46B Si4B C45B 106.8(3) . . ?
N4B Si4B C44B 112.1(3) . . ?
C46B Si4B C44B 105.9(4) . . ?
C45B Si4B C44B 108.6(4) . . ?
C1B O1B C11B 105.5(4) . . ?
C3B O2B C21B 105.7(4) . . ?
C1B N1B C12B 106.4(4) . . ?
C1B N1B La1B 97.0(3) . . ?
C12B N1B La1B 143.3(3) . . ?
C3B N2B C22B 105.9(4) . . ?
C3B N2B La1B 99.3(3) . . ?
C22B N2B La1B 147.3(3) . . ?
Si1B N3B Si2B 125.5(3) . . ?
Si1B N3B La1B 113.3(2) . . ?
Si2B N3B La1B 121.1(2) . . ?
Si3B N4B Si4B 124.0(3) . . ?
Si3B N4B La1B 111.5(2) . . ?
Si4B N4B La1B 124.1(2) . . ?
N1B C1B O1B 115.4(5) . . ?
N1B C1B C2B 128.0(5) . . ?
O1B C1B C2B 116.7(5) . . ?
N1B C1B La1B 57.2(3) . . ?
O1B C1B La1B 141.9(4) . . ?
C2B C1B La1B 80.7(3) . . ?
C3B C2B C1B 125.0(5) . . ?
C3B C2B La1B 74.3(3) . . ?
C1B C2B La1B 72.4(3) . . ?
N2B C3B O2B 115.8(5) . . ?
N2B C3B C2B 128.7(5) . . ?
O2B C3B C2B 115.4(5) . . ?
N2B C3B La1B 55.2(3) . . ?
O2B C3B La1B 148.6(4) . . ?
C2B C3B La1B 79.0(3) . . ?
O1B C11B C12B 104.0(4) . . ?
N1B C12B C11B 100.8(4) . . ?
N1B C12B C13B 112.7(4) . . ?
C11B C12B C13B 113.8(5) . . ?
C16B C13B C15B 109.1(5) . . ?
C16B C13B C14B 110.2(6) . . ?
C15B C13B C14B 107.8(6) . . ?
C16B C13B C12B 112.3(6) . . ?
C15B C13B C12B 109.6(5) . . ?
C14B C13B C12B 107.7(5) . . ?
O2B C21B C22B 103.7(4) . . ?
N2B C22B C23B 116.2(4) . . ?
N2B C22B C21B 100.9(5) . . ?
C23B C22B C21B 116.9(5) . . ?
C22B C23B C24B 112.5(5) . . ?
C22B C23B C25B 108.4(5) . . ?
C24B C23B C25B 108.9(6) . . ?
C22B C23B C26B 108.0(5) . . ?
C24B C23B C26B 110.1(5) . . ?
C25B C23B C26B 108.8(6) . . ?
Si3B C41B La1B 81.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C35A Si2A N3A Si1A -54.4(4) . . . . ?
C36A Si2A N3A Si1A 69.5(4) . . . . ?
C34A Si2A N3A Si1A -174.1(3) . . . . ?
La1A Si2A N3A Si1A -177.6(4) . . . . ?
C35A Si2A N3A La1A 123.1(3) . . . . ?
C36A Si2A N3A La1A -112.9(3) . . . . ?
C34A Si2A N3A La1A 3.5(3) . . . . ?
C31A Si1A N3A Si2A 72.7(4) . . . . ?
C32A Si1A N3A Si2A -167.4(3) . . . . ?
C33A Si1A N3A Si2A -48.0(4) . . . . ?
C31A Si1A N3A La1A -104.6(3) . . . . ?
C32A Si1A N3A La1A 15.3(3) . . . . ?
C33A Si1A N3A La1A 134.7(3) . . . . ?
C45A Si4A N4A Si3A -69.2(4) . . . . ?
C44A Si4A N4A Si3A 175.4(4) . . . . ?
C46A Si4A N4A Si3A 56.8(5) . . . . ?
La1A Si4A N4A Si3A -177.7(5) . . . . ?
C45A Si4A N4A La1A 108.5(3) . . . . ?
C44A Si4A N4A La1A -6.9(4) . . . . ?
C46A Si4A N4A La1A -125.5(3) . . . . ?
C41A Si3A N4A Si4A 176.5(4) . . . . ?
C42A Si3A N4A Si4A -64.3(6) . . . . ?
C43A Si3A N4A Si4A 57.3(6) . . . . ?
C41A Si3A N4A La1A -0.8(5) . . . . ?
C42A Si3A N4A La1A 118.4(5) . . . . ?
C43A Si3A N4A La1A -120.0(5) . . . . ?
C12A N1A C1A O1A -11.5(5) . . . . ?
La1A N1A C1A O1A 136.2(3) . . . . ?
C12A N1A C1A C2A 169.8(5) . . . . ?
La1A N1A C1A C2A -42.6(6) . . . . ?
C12A N1A C1A La1A -147.7(4) . . . . ?
C11A O1A C1A N1A -6.3(6) . . . . ?
C11A O1A C1A C2A 172.6(4) . . . . ?
C11A O1A C1A La1A 62.2(6) . . . . ?
N1A C1A C2A C3A -17.2(8) . . . . ?
O1A C1A C2A C3A 164.1(4) . . . . ?
La1A C1A C2A C3A -52.3(5) . . . . ?
N1A C1A C2A La1A 35.1(5) . . . . ?
O1A C1A C2A La1A -143.6(4) . . . . ?
C22A N2A C3A O2A 11.3(5) . . . . ?
La1A N2A C3A O2A -149.7(3) . . . . ?
C22A N2A C3A C2A -170.5(5) . . . . ?
La1A N2A C3A C2A 28.5(6) . . . . ?
C22A N2A C3A La1A 161.0(4) . . . . ?
C21A O2A C3A N2A 3.8(6) . . . . ?
C21A O2A C3A C2A -174.6(4) . . . . ?
C21A O2A C3A La1A -56.4(8) . . . . ?
C1A C2A C3A N2A 28.4(8) . . . . ?
La1A C2A C3A N2A -23.0(5) . . . . ?
C1A C2A C3A O2A -153.4(5) . . . . ?
La1A C2A C3A O2A 155.2(4) . . . . ?
C1A C2A C3A La1A 51.4(5) . . . . ?
C1A O1A C11A C12A 20.6(5) . . . . ?
C1A N1A C12A C11A 23.2(5) . . . . ?
La1A N1A C12A C11A -100.2(5) . . . . ?
C1A N1A C12A C13A -100.4(5) . . . . ?
La1A N1A C12A C13A 136.3(4) . . . . ?
O1A C11A C12A N1A -26.2(5) . . . . ?
O1A C11A C12A C13A 97.0(5) . . . . ?
N1A C12A C13A C14A 61.9(6) . . . . ?
C11A C12A C13A C14A -54.6(6) . . . . ?
N1A C12A C13A C16A -177.0(5) . . . . ?
C11A C12A C13A C16A 66.5(6) . . . . ?
N1A C12A C13A C15A -58.0(6) . . . . ?
C11A C12A C13A C15A -174.5(5) . . . . ?
C3A O2A C21A C22A -16.7(6) . . . . ?
C3A N2A C22A C21A -20.6(6) . . . . ?
La1A N2A C22A C21A 124.1(5) . . . . ?
C3A N2A C22A C23A -147.0(4) . . . . ?
La1A N2A C22A C23A -2.3(8) . . . . ?
O2A C21A C22A N2A 22.3(6) . . . . ?
O2A C21A C22A C23A 148.0(4) . . . . ?
N2A C22A C23A C26A 54.0(7) . . . . ?
C21A C22A C23A C26A -65.2(7) . . . . ?
N2A C22A C23A C24A -68.0(6) . . . . ?
C21A C22A C23A C24A 172.9(5) . . . . ?
N2A C22A C23A C25A 173.7(5) . . . . ?
C21A C22A C23A C25A 54.5(7) . . . . ?
N4A Si4A C44A La1A 5.0(3) . . . . ?
C45A Si4A C44A La1A -116.4(3) . . . . ?
C46A Si4A C44A La1A 130.0(3) . . . . ?
C32B Si1B N3B Si2B -57.8(4) . . . . ?
C33B Si1B N3B Si2B 65.6(5) . . . . ?
C31B Si1B N3B Si2B -177.2(3) . . . . ?
La1B Si1B N3B Si2B -176.3(5) . . . . ?
C32B Si1B N3B La1B 118.6(3) . . . . ?
C33B Si1B N3B La1B -118.1(4) . . . . ?
C31B Si1B N3B La1B -0.8(3) . . . . ?
C34B Si2B N3B Si1B 70.3(5) . . . . ?
C35B Si2B N3B Si1B -169.3(4) . . . . ?
C36B Si2B N3B Si1B -51.2(4) . . . . ?
C34B Si2B N3B La1B -105.8(4) . . . . ?
C35B Si2B N3B La1B 14.6(4) . . . . ?
C36B Si2B N3B La1B 132.8(3) . . . . ?
C43B Si3B N4B Si4B 66.1(4) . . . . ?
C42B Si3B N4B Si4B -57.7(4) . . . . ?
C41B Si3B N4B Si4B -175.1(3) . . . . ?
La1B Si3B N4B Si4B -172.5(5) . . . . ?
C43B Si3B N4B La1B -121.4(3) . . . . ?
C42B Si3B N4B La1B 114.8(3) . . . . ?
C41B Si3B N4B La1B -2.6(3) . . . . ?
C46B Si4B N4B Si3B -173.3(3) . . . . ?
C45B Si4B N4B Si3B -54.0(4) . . . . ?
C44B Si4B N4B Si3B 69.0(4) . . . . ?
C46B Si4B N4B La1B 15.1(4) . . . . ?
C45B Si4B N4B La1B 134.4(3) . . . . ?
C44B Si4B N4B La1B -102.6(4) . . . . ?
C12B N1B C1B O1B -14.4(7) . . . . ?
La1B N1B C1B O1B 137.0(4) . . . . ?
C12B N1B C1B C2B 166.7(5) . . . . ?
La1B N1B C1B C2B -41.8(6) . . . . ?
C12B N1B C1B La1B -151.4(4) . . . . ?
C11B O1B C1B N1B -4.1(7) . . . . ?
C11B O1B C1B C2B 174.9(5) . . . . ?
C11B O1B C1B La1B 64.4(7) . . . . ?
N1B C1B C2B C3B -20.8(10) . . . . ?
O1B C1B C2B C3B 160.4(5) . . . . ?
La1B C1B C2B C3B -55.4(5) . . . . ?
N1B C1B C2B La1B 34.6(5) . . . . ?
O1B C1B C2B La1B -144.2(5) . . . . ?
C22B N2B C3B O2B 14.2(6) . . . . ?
La1B N2B C3B O2B -144.9(4) . . . . ?
C22B N2B C3B C2B -169.5(6) . . . . ?
La1B N2B C3B C2B 31.4(6) . . . . ?
C22B N2B C3B La1B 159.1(4) . . . . ?
C21B O2B C3B N2B 4.4(7) . . . . ?
C21B O2B C3B C2B -172.4(5) . . . . ?
C21B O2B C3B La1B -60.5(9) . . . . ?
C1B C2B C3B N2B 28.8(10) . . . . ?
La1B C2B C3B N2B -25.8(5) . . . . ?
C1B C2B C3B O2B -154.9(5) . . . . ?
La1B C2B C3B O2B 150.5(5) . . . . ?
C1B C2B C3B La1B 54.6(5) . . . . ?
C1B O1B C11B C12B 20.1(6) . . . . ?
C1B N1B C12B C11B 25.3(6) . . . . ?
La1B N1B C12B C11B -102.1(6) . . . . ?
C1B N1B C12B C13B -96.4(6) . . . . ?
La1B N1B C12B C13B 136.2(5) . . . . ?
O1B C11B C12B N1B -27.1(6) . . . . ?
O1B C11B C12B C13B 93.9(5) . . . . ?
N1B C12B C13B C16B 63.5(7) . . . . ?
C11B C12B C13B C16B -50.6(7) . . . . ?
N1B C12B C13B C15B -58.0(7) . . . . ?
C11B C12B C13B C15B -172.0(5) . . . . ?
N1B C12B C13B C14B -175.0(6) . . . . ?
C11B C12B C13B C14B 70.9(8) . . . . ?
C3B O2B C21B C22B -20.2(6) . . . . ?
C3B N2B C22B C23B -152.5(5) . . . . ?
La1B N2B C22B C23B -13.3(9) . . . . ?
C3B N2B C22B C21B -25.0(5) . . . . ?
La1B N2B C22B C21B 114.3(6) . . . . ?
O2B C21B C22B N2B 27.1(6) . . . . ?
O2B C21B C22B C23B 154.2(5) . . . . ?
N2B C22B C23B C24B 49.7(6) . . . . ?
C21B C22B C23B C24B -69.5(6) . . . . ?
N2B C22B C23B C25B -70.8(6) . . . . ?
C21B C22B C23B C25B 170.0(6) . . . . ?
N2B C22B C23B C26B 171.5(5) . . . . ?
C21B C22B C23B C26B 52.3(7) . . . . ?
N4B Si3B C41B La1B 1.9(2) . . . . ?
C43B Si3B C41B La1B 126.0(3) . . . . ?
C42B Si3B C41B La1B -120.8(3) . . . . ?

_refine_diff_density_max         1.370
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.094


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ether, EA, PE'
