# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_cx2505
_database_code_depnum_ccdc_archive 'CCDC 2196153'
loop_
_audit_author_name
_audit_author_address
'Charlotte L. Stern'
;Northwestern University
United States of America
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2021-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H64 La N3 O Si6'
_chemical_formula_sum            'C31 H64 La N3 O Si6'
_chemical_formula_weight         802.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         C31H64LaN3OSi6
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'
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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6736(2)
_cell_length_b                   18.4590(3)
_cell_length_c                   20.0226(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.0920(10)
_cell_angle_gamma                90
_cell_volume                     4308.25(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36766
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.9420
_cell_measurement_theta_min      2.3230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.0886
-1 1 -1 0.0886
-1 -1 -1 0.0625
1 1 1 0.0625
0 -1 0 0.0932
0 1 0 0.0932
-1 0 1 0.0157
1 0 -1 0.0157

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9999 -0.9948 1.0027 -0.0616 0.0225 0.0486
-0.9999 0.9948 -1.0027 0.0616 -0.0225 -0.0486
-0.9995 -1.0040 -1.0007 0.0643 -0.0438 0.0252
0.9995 1.0040 1.0007 -0.0643 0.0438 -0.0252
0.0002 -0.9994 0.0010 0.0013 -0.0106 0.0369
-0.0002 0.9994 -0.0010 -0.0013 0.0106 -0.0369
-0.9996 -0.0023 0.9970 0.0005 -0.0660 -0.0190
0.9996 0.0023 -0.9970 -0.0005 0.0660 0.0190

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.738
_diffrn_reflns_theta_min         2.037
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  62.00   0.50    4.03    --   13.12-129.00 -37.00   78
  2  ω     48.00  79.00   0.50    4.03    --   13.12-178.00   0.00   62
  3  ω     39.00  64.00   0.50    4.03    --   13.12-178.00-180.00   50
  4  ω    -75.00   1.00   0.50    4.03    --  -13.59 -57.00-150.00  152
  5  ω    -26.00  55.00   0.50    4.03    --  -13.59  20.00-178.00  162
  6  ω    -62.00 -14.00   0.50    3.00    --   13.12 -21.00  14.00   96
  7  ω     39.00  67.00   0.50    3.00    --   13.12-178.00 -30.00   56
  8  ω    -28.00   3.00   0.50    3.00    --   13.12 -19.00 -60.00   62
  9  ω    -73.00 -43.00   0.50    3.00    --  -13.59 178.00  30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0316542000
_diffrn_orient_matrix_UB_12      -0.0013693000
_diffrn_orient_matrix_UB_13      -0.0312285000
_diffrn_orient_matrix_UB_21      0.0495931000
_diffrn_orient_matrix_UB_22      0.0106430000
_diffrn_orient_matrix_UB_23      -0.0164693000
_diffrn_orient_matrix_UB_31      0.0154781000
_diffrn_orient_matrix_UB_32      -0.0368947000
_diffrn_orient_matrix_UB_33      -0.0035845000
_diffrn_oxdiff_digest_frames     
;
01622561904a95f70a799bd72b6ffea2be003765179
;
_diffrn_oxdiff_digest_hkl        
;
0152592605fa71e0444732e1fc20fa784d5a1f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12004
_reflns_number_total             15032
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         15032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+2.9324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0619
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.69188(2) 0.25259(2) 0.68335(2) 0.01280(3) Uani 1 1 d . . . . .
Si1 Si 0.76867(4) 0.14120(3) 0.54600(2) 0.01881(10) Uani 1 1 d . . . . .
Si2 Si 0.92137(4) 0.26883(3) 0.57889(3) 0.02077(10) Uani 1 1 d . . . . .
Si3 Si 0.87141(4) 0.20219(2) 0.81084(2) 0.01644(9) Uani 1 1 d . . . . .
Si4 Si 0.87693(4) 0.36415(2) 0.80064(2) 0.01726(9) Uani 1 1 d . . . . .
Si5 Si 0.46628(4) 0.35665(3) 0.74261(2) 0.01872(10) Uani 1 1 d . . . . .
Si6 Si 0.50590(4) 0.38237(2) 0.59749(2) 0.01793(9) Uani 1 1 d . . . . .
O1 O 0.54204(11) 0.16623(7) 0.71958(7) 0.0225(3) Uani 1 1 d . . . . .
N1 N 0.80027(12) 0.21866(7) 0.59022(7) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.82867(12) 0.28129(7) 0.77204(7) 0.0151(3) Uani 1 1 d . . . . .
N3 N 0.53922(12) 0.33938(7) 0.67191(7) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.45073(15) 0.13310(9) 0.72572(9) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.36870(14) 0.12486(9) 0.66720(9) 0.0189(3) Uani 1 1 d . . . . .
C3 C 0.36468(15) 0.17893(9) 0.61791(9) 0.0205(3) Uani 1 1 d . . . . .
H3 H 0.410776 0.221117 0.623637 0.025 Uiso 1 1 calc R . . . .
C4 C 0.29328(16) 0.17068(10) 0.56081(9) 0.0223(4) Uani 1 1 d . . . . .
H4 H 0.289666 0.207608 0.527715 0.027 Uiso 1 1 calc R . . . .
C5 C 0.22720(16) 0.10875(10) 0.55189(9) 0.0237(4) Uani 1 1 d . . . . .
H5 H 0.179398 0.102987 0.512331 0.028 Uiso 1 1 calc R . . . .
C6 C 0.23056(16) 0.05502(10) 0.60059(10) 0.0246(4) Uani 1 1 d . . . . .
H6 H 0.185083 0.012658 0.594173 0.029 Uiso 1 1 calc R . . . .
C7 C 0.30009(15) 0.06303(9) 0.65853(9) 0.0209(3) Uani 1 1 d . . . . .
H7 H 0.301123 0.026707 0.692169 0.025 Uiso 1 1 calc R . . . .
C8 C 0.42580(15) 0.10263(9) 0.79171(9) 0.0197(3) Uani 1 1 d . . . . .
C9 C 0.31392(16) 0.09678(10) 0.81246(10) 0.0241(4) Uani 1 1 d . . . . .
H9 H 0.250989 0.110515 0.783120 0.029 Uiso 1 1 calc R . . . .
C10 C 0.29463(19) 0.07092(11) 0.87589(10) 0.0300(4) Uani 1 1 d . . . . .
H10 H 0.218576 0.067722 0.890289 0.036 Uiso 1 1 calc R . . . .
C11 C 0.3861(2) 0.04977(11) 0.91818(10) 0.0320(5) Uani 1 1 d . . . . .
H11 H 0.372443 0.030867 0.961160 0.038 Uiso 1 1 calc R . . . .
C12 C 0.49760(19) 0.05597(10) 0.89831(10) 0.0304(4) Uani 1 1 d . . . . .
H12 H 0.559987 0.041739 0.927845 0.037 Uiso 1 1 calc R . . . .
C13 C 0.51829(17) 0.08282(10) 0.83556(10) 0.0249(4) Uani 1 1 d . . . . .
H13 H 0.594773 0.087820 0.822238 0.030 Uiso 1 1 calc R . . . .
C14 C 0.73341(19) 0.15668(11) 0.45430(10) 0.0311(4) Uani 1 1 d . . . . .
H14A H 0.678274 0.196535 0.448706 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.699978 0.112503 0.434322 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.803619 0.169052 0.432121 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.63798(18) 0.09752(11) 0.57907(11) 0.0303(4) Uani 1 1 d . . . . .
H15A H 0.654143 0.083316 0.625793 0.045 Uiso 1 1 calc GR . . . .
H15B H 0.617592 0.054497 0.552328 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.574000 0.131952 0.576359 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.88674(18) 0.07180(11) 0.55323(11) 0.0317(5) Uani 1 1 d . . . . .
H16A H 0.954384 0.090290 0.531823 0.048 Uiso 1 1 calc GR . . . .
H16B H 0.860774 0.026917 0.531081 0.048 Uiso 1 1 calc GR . . . .
H16C H 0.906554 0.062034 0.600563 0.048 Uiso 1 1 calc GR . . . .
C17 C 0.9755(2) 0.26595(12) 0.49245(11) 0.0342(5) Uani 1 1 d . . . . .
H17A H 0.997503 0.216211 0.481759 0.051 Uiso 1 1 calc GR . . . .
H17B H 1.042430 0.297772 0.490263 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.914991 0.282359 0.460142 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.88665(19) 0.36631(10) 0.59641(10) 0.0301(4) Uani 1 1 d . . . . .
H18A H 0.827801 0.383458 0.563389 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.956040 0.395792 0.593599 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.858032 0.370445 0.641375 0.045 Uiso 1 1 calc GR . . . .
C19 C 1.04332(16) 0.24198(11) 0.63808(10) 0.0290(4) Uani 1 1 d . . . . .
H19A H 1.022809 0.251309 0.684115 0.044 Uiso 1 1 calc GR . . . .
H19B H 1.111537 0.270276 0.628474 0.044 Uiso 1 1 calc GR . . . .
H19C H 1.059552 0.190285 0.632680 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.82871(16) 0.12474(9) 0.75294(9) 0.0215(4) Uani 1 1 d . . . . .
H20A H 0.744942 0.123038 0.746477 0.032 Uiso 1 1 calc GR . . . .
H20B H 0.856622 0.079014 0.772656 0.032 Uiso 1 1 calc GR . . . .
H20C H 0.862446 0.132005 0.709672 0.032 Uiso 1 1 calc GR . . . .
C21 C 1.02938(16) 0.19225(10) 0.82900(10) 0.0261(4) Uani 1 1 d . . . . .
H21A H 1.069360 0.198714 0.787616 0.039 Uiso 1 1 calc GR . . . .
H21B H 1.045830 0.143863 0.847238 0.039 Uiso 1 1 calc GR . . . .
H21C H 1.055778 0.228963 0.861674 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.79976(17) 0.18409(10) 0.89088(9) 0.0249(4) Uani 1 1 d . . . . .
H22A H 0.831583 0.216516 0.925920 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.813195 0.133651 0.904424 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.717105 0.192652 0.884078 0.037 Uiso 1 1 calc GR . . . .
C23 C 1.02567(17) 0.38636(11) 0.77684(11) 0.0312(4) Uani 1 1 d . . . . .
H23A H 1.078915 0.349149 0.794580 0.047 Uiso 1 1 calc GR . . . .
H23B H 1.048327 0.433643 0.795478 0.047 Uiso 1 1 calc GR . . . .
H23C H 1.027691 0.387915 0.727995 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.8786(2) 0.37166(11) 0.89409(10) 0.0327(5) Uani 1 1 d . . . . .
H24A H 0.801659 0.361933 0.909172 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.902367 0.420640 0.907699 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.932810 0.336318 0.914228 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.78259(17) 0.43979(9) 0.76688(10) 0.0246(4) Uani 1 1 d . . . . .
H25A H 0.758277 0.429551 0.720218 0.037 Uiso 1 1 calc GR . . . .
H25B H 0.825448 0.485448 0.769272 0.037 Uiso 1 1 calc GR . . . .
H25C H 0.714905 0.443768 0.793546 0.037 Uiso 1 1 calc GR . . . .
C26 C 0.54376(16) 0.31656(11) 0.81881(9) 0.0245(4) Uani 1 1 d . . . . .
H26A H 0.542295 0.263584 0.815614 0.037 Uiso 1 1 calc GR . . . .
H26B H 0.505813 0.331813 0.858972 0.037 Uiso 1 1 calc GR . . . .
H26C H 0.623482 0.333403 0.821522 0.037 Uiso 1 1 calc GR . . . .
C27 C 0.44632(18) 0.45594(10) 0.75960(10) 0.0293(4) Uani 1 1 d . . . . .
H27A H 0.521412 0.479711 0.763920 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.406849 0.461983 0.801218 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.400284 0.477845 0.722527 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.31907(16) 0.31600(11) 0.74216(10) 0.0294(4) Uani 1 1 d . . . . .
H28A H 0.271068 0.336847 0.705362 0.044 Uiso 1 1 calc GR . . . .
H28B H 0.284864 0.326468 0.784740 0.044 Uiso 1 1 calc GR . . . .
H28C H 0.324334 0.263442 0.736140 0.044 Uiso 1 1 calc GR . . . .
C29 C 0.57265(19) 0.47491(10) 0.59464(10) 0.0289(4) Uani 1 1 d . . . . .
H29A H 0.540243 0.505907 0.628591 0.043 Uiso 1 1 calc GR . . . .
H29B H 0.556728 0.496199 0.550267 0.043 Uiso 1 1 calc GR . . . .
H29C H 0.655773 0.470874 0.603564 0.043 Uiso 1 1 calc GR . . . .
C30 C 0.34766(17) 0.39373(10) 0.57806(10) 0.0271(4) Uani 1 1 d . . . . .
H30A H 0.310730 0.346047 0.576144 0.041 Uiso 1 1 calc GR . . . .
H30B H 0.335060 0.418124 0.534812 0.041 Uiso 1 1 calc GR . . . .
H30C H 0.314658 0.422958 0.613083 0.041 Uiso 1 1 calc GR . . . .
C31 C 0.56074(17) 0.32821(10) 0.52653(9) 0.0248(4) Uani 1 1 d . . . . .
H31A H 0.643259 0.319875 0.534454 0.037 Uiso 1 1 calc GR . . . .
H31B H 0.546869 0.354936 0.484578 0.037 Uiso 1 1 calc GR . . . .
H31C H 0.520699 0.281569 0.523520 0.037 Uiso 1 1 calc GR . . . .


_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 2.5028(12) . ?
La1 N1 2.3927(14) . ?
La1 N2 2.3828(13) . ?
La1 N3 2.3981(13) . ?
Si1 N1 1.7116(14) . ?
Si1 C14 1.882(2) . ?
Si1 C15 1.877(2) . ?
Si1 C16 1.8816(19) . ?
Si2 N1 1.7153(15) . ?
Si2 C17 1.875(2) . ?
Si2 C18 1.882(2) . ?
Si2 C19 1.869(2) . ?
Si3 N2 1.7153(14) . ?
Si3 C20 1.8906(17) . ?
Si3 C21 1.8693(19) . ?
Si3 C22 1.8773(19) . ?
Si4 N2 1.7176(14) . ?
Si4 C23 1.871(2) . ?
Si4 C24 1.875(2) . ?
Si4 C25 1.8812(18) . ?
Si5 N3 1.7206(15) . ?
Si5 C26 1.8828(18) . ?
Si5 C27 1.8808(19) . ?
Si5 C28 1.875(2) . ?
Si6 N3 1.7142(14) . ?
Si6 C29 1.8797(19) . ?
Si6 C30 1.8789(19) . ?
Si6 C31 1.8778(19) . ?
O1 C1 1.241(2) . ?
C1 C2 1.481(2) . ?
C1 C8 1.479(2) . ?
C2 C3 1.403(2) . ?
C2 C7 1.400(2) . ?
C3 C4 1.386(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.387(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.403(2) . ?
C9 C10 1.386(3) . ?
C10 C11 1.383(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.384(3) . ?

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
N1 La1 O1 117.80(4) . . ?
N1 La1 N3 121.46(5) . . ?
N2 La1 O1 112.11(4) . . ?
N2 La1 N1 106.12(5) . . ?
N2 La1 N3 112.79(5) . . ?
N3 La1 O1 85.75(4) . . ?
N1 Si1 C14 114.06(8) . . ?
N1 Si1 C15 109.44(8) . . ?
N1 Si1 C16 113.11(8) . . ?
C15 Si1 C14 105.68(10) . . ?
C15 Si1 C16 106.63(10) . . ?
C16 Si1 C14 107.41(10) . . ?
N1 Si2 C17 115.35(9) . . ?
N1 Si2 C18 107.71(8) . . ?
N1 Si2 C19 112.20(8) . . ?
C17 Si2 C18 106.62(10) . . ?
C19 Si2 C17 107.13(10) . . ?
C19 Si2 C18 107.44(9) . . ?
N2 Si3 C20 107.78(7) . . ?
N2 Si3 C21 115.56(8) . . ?
N2 Si3 C22 113.95(8) . . ?
C21 Si3 C20 105.65(8) . . ?
C21 Si3 C22 107.26(9) . . ?
C22 Si3 C20 105.90(9) . . ?
N2 Si4 C23 113.73(8) . . ?
N2 Si4 C24 112.59(8) . . ?
N2 Si4 C25 111.47(8) . . ?
C23 Si4 C24 106.13(10) . . ?
C23 Si4 C25 106.21(9) . . ?
C24 Si4 C25 106.16(9) . . ?
N3 Si5 C26 110.89(8) . . ?
N3 Si5 C27 113.64(8) . . ?
N3 Si5 C28 114.59(8) . . ?
C27 Si5 C26 107.17(9) . . ?
C28 Si5 C26 104.28(9) . . ?
C28 Si5 C27 105.57(9) . . ?
N3 Si6 C29 111.85(8) . . ?
N3 Si6 C30 113.96(8) . . ?
N3 Si6 C31 109.92(8) . . ?
C30 Si6 C29 107.26(9) . . ?
C31 Si6 C29 107.58(9) . . ?
C31 Si6 C30 105.91(9) . . ?
C1 O1 La1 163.79(12) . . ?
Si1 N1 La1 120.90(7) . . ?
Si1 N1 Si2 122.60(9) . . ?
Si2 N1 La1 115.85(7) . . ?
Si3 N2 La1 108.37(6) . . ?
Si3 N2 Si4 121.66(8) . . ?
Si4 N2 La1 129.87(7) . . ?
Si5 N3 La1 116.32(7) . . ?
Si6 N3 La1 121.66(7) . . ?
Si6 N3 Si5 122.02(8) . . ?
O1 C1 C2 119.64(16) . . ?
O1 C1 C8 119.16(16) . . ?
C8 C1 C2 121.19(15) . . ?
C3 C2 C1 118.65(15) . . ?
C7 C2 C1 121.55(15) . . ?
C7 C2 C3 119.72(16) . . ?
C4 C3 C2 119.86(16) . . ?
C5 C4 C3 120.18(17) . . ?
C4 C5 C6 120.26(17) . . ?
C7 C6 C5 120.24(17) . . ?
C6 C7 C2 119.71(16) . . ?
C9 C8 C1 121.84(16) . . ?
C9 C8 C13 119.63(17) . . ?
C13 C8 C1 118.44(17) . . ?
C10 C9 C8 120.00(18) . . ?
C11 C10 C9 120.0(2) . . ?
C10 C11 C12 120.46(19) . . ?
C13 C12 C11 120.18(19) . . ?
C12 C13 C8 119.70(19) . . ?

_olex2_date_sample_data_collection 2021-10-25
_olex2_date_sample_submission    2021-10-25
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with Paratone oil'
_olex2_submission_original_sample_id cx2505
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.070
_oxdiff_exptl_absorpt_empirical_full_min 0.888
####################################################################### 
# 
# 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_cx2692c
_database_code_depnum_ccdc_archive 'CCDC 2196157'
loop_
_audit_author_name
_audit_author_address
'Charlotte L. Stern'
;Northwestern University
United States of America
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H50 La N3 O Si5'
_chemical_formula_sum            'C22 H50 La N3 O Si5'
_chemical_formula_weight         652.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H66LaN3Si6O
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'
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'

_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                   21.1647(3)
_cell_length_b                   15.1053(2)
_cell_length_c                   21.1116(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.8294(13)
_cell_angle_gamma                90
_cell_volume                     6748.65(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    48047
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      31.0020
_cell_measurement_theta_min      2.3440
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0350
1 1 0 0.0150
-1 1 -1 0.0502
1 -1 1 0.0502
0 0 -1 0.0649
0 0 1 0.0209
1 0 0 0.0425

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9996 -0.9995 -0.0001 0.0104 0.0554 -0.0121
0.9996 0.9995 0.0001 -0.0104 -0.0554 0.0121
-1.0011 0.9994 -0.9996 0.0492 -0.0194 0.0411
1.0011 -0.9994 0.9996 -0.0492 0.0194 -0.0411
-0.0001 -0.0002 -0.9998 0.0302 -0.0080 -0.0122
0.0001 0.0002 0.9998 -0.0302 0.0080 0.0122
1.0003 -0.0001 -0.0000 -0.0147 -0.0220 -0.0206

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80750
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.984
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  11.00   0.50   10.00    --   -5.46 -61.00  28.00  176
  2  ω    -23.00  39.00   0.50   10.00    --    5.07 -99.00-150.00  124
  3  ω      9.00  77.00   0.50   10.00    --    5.07  61.00 166.00  136
  4  ω    -20.00   5.00   0.50   10.00    --    5.07 -19.00  30.00   50
  5  ω    -23.00  31.00   0.50   10.00    --    5.07 -99.00   0.00  108
  6  ω    -68.00 -25.00   0.50   10.00    --    5.07 -37.00 120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0146781000
_diffrn_orient_matrix_UB_12      0.0042673000
_diffrn_orient_matrix_UB_13      -0.0302525000
_diffrn_orient_matrix_UB_21      -0.0219836000
_diffrn_orient_matrix_UB_22      -0.0334461000
_diffrn_orient_matrix_UB_23      0.0080283000
_diffrn_orient_matrix_UB_31      -0.0206039000
_diffrn_orient_matrix_UB_32      0.0327000000
_diffrn_orient_matrix_UB_33      0.0122020000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13294
_reflns_number_total             17623
_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       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.736
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         17623
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+11.0841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          
'Similar amplitudes restraints were imposed on the disordered carbond atoms separated by less than 1.7 Ang.  (SHELX keyword Simu). Distance restraints were imposed on the phenyl ring carbon atoms.'
_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
 C7A-C2A \\sim C7B-C2A \\sim C7A-C6A \\sim C7B-C6B \\sim C6A-C5A \\sim C6B-C5B
\\sim C4B-C3B \\sim C4A-C3A
 \\sim C3A-C2A \\sim C3B-C2A \\sim C5B-C4B \\sim C5A-C4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C3A \\sim C3B \\sim C4A \\sim C4B \\sim C5A \\sim C5B \\sim C6A \\sim C6B \\sim
C7A \\sim C7B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C17A \\sim C18A \\sim C18B \\sim C20A \\sim C20B \\sim C21A \\sim C21B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=
 Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=
 Sof(C7A)=Sof(H7A)=FVAR(1)
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=1-FVAR(2)
 Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21B)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=FVAR(2)
 Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18B)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=1-FVAR(3)
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18A)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C3A(H3A), C3B(H3B), C4A(H4A),
 C4B(H4B), C5A(H5A), C5B(H5B), C6A(H6A), C6B(H6B), C7A(H7A), C7B(H7B)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10D,H10E,H10F), C11(H11D,H11E,H11F),
 C12(H12D,H12E,H12F), C13(H13D,H13E,H13F), C14(H14D,H14E,H14F), C15(H15D,H15E,
 H15F), C16(H16D,H16E,H16F), C17(H17G,H17H,H17I), C18(H18G,H18H,H18I), C19(H19D,
 H19E,H19F), C20(H20G,H20H,H20I), C21(H21G,H21H,H21I), C22(H22D,H22E,H22F),
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C11A(H11A,H11B,
 H11C), C12A(H12A,H12B,H12C), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C),
 C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F), C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F), C19A(H19A,H19B,H19C),
 C20A(H20D,H20E,H20F), C20B(H20A,H20B,H20C), C21A(H21D,H21E,H21F), C21B(H21A,
 H21B,H21C), C22A(H22A,H22B,H22C)
;
_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 0.54456(2) 0.09702(2) 0.44411(2) 0.01984(5) Uani 1 1 d . . . . .
Si1 Si 0.43364(5) 0.10285(7) 0.28989(4) 0.0344(2) Uani 1 1 d . . . . .
Si2 Si 0.63588(5) -0.03359(6) 0.34876(5) 0.0360(2) Uani 1 1 d . . . . .
Si3 Si 0.67872(5) 0.15494(7) 0.34400(5) 0.0407(2) Uani 1 1 d . . . . .
Si4 Si 0.58340(5) 0.27922(7) 0.53367(6) 0.0439(2) Uani 1 1 d . . . . .
Si5 Si 0.45634(5) 0.30408(6) 0.47624(5) 0.0389(2) Uani 1 1 d . . . . .
O1 O 0.44428(9) 0.00082(13) 0.46255(9) 0.0232(4) Uani 1 1 d . . . . .
N1 N 0.45327(12) 0.06030(17) 0.36541(12) 0.0262(5) Uani 1 1 d . . . . .
N2 N 0.62873(12) 0.07434(18) 0.37206(13) 0.0298(6) Uani 1 1 d . . . . .
N3 N 0.52305(14) 0.23993(18) 0.48638(13) 0.0345(6) Uani 1 1 d . . . . .
C1 C 0.41933(14) 0.0185(2) 0.40601(13) 0.0242(6) Uani 1 1 d . . . . .
C2 C 0.35345(15) -0.0123(2) 0.39464(15) 0.0309(7) Uani 1 1 d . . . . .
C3 C 0.30592(16) 0.0141(2) 0.43467(19) 0.0401(8) Uani 1 1 d . . . . .
H3 H 0.315256 0.051127 0.469969 0.048 Uiso 1 1 calc R U . . .
C4 C 0.24423(18) -0.0140(3) 0.4228(2) 0.0507(10) Uani 1 1 d . . . . .
H4 H 0.211086 0.004830 0.449522 0.061 Uiso 1 1 calc R U . . .
C5 C 0.23126(19) -0.0692(3) 0.3722(2) 0.0528(11) Uani 1 1 d . . . . .
H5 H 0.189027 -0.087778 0.364088 0.063 Uiso 1 1 calc R U . . .
C6 C 0.2786(2) -0.0976(3) 0.3335(2) 0.0490(10) Uani 1 1 d . . . . .
H6 H 0.269302 -0.137203 0.299708 0.059 Uiso 1 1 calc R U . . .
C7 C 0.33993(18) -0.0688(2) 0.34360(17) 0.0396(8) Uani 1 1 d . . . . .
H7 H 0.372612 -0.087155 0.316153 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3552(2) 0.1584(3) 0.2878(2) 0.0532(11) Uani 1 1 d . . . . .
H8A H 0.322334 0.115635 0.298813 0.080 Uiso 1 1 calc R U . . .
H8B H 0.346790 0.181586 0.245145 0.080 Uiso 1 1 calc R U . . .
H8C H 0.355179 0.207282 0.318325 0.080 Uiso 1 1 calc R U . . .
C9 C 0.4375(3) 0.0165(3) 0.22720(18) 0.0589(12) Uani 1 1 d . . . . .
H9A H 0.470892 -0.026084 0.238043 0.088 Uiso 1 1 calc R U . . .
H9B H 0.446912 0.044469 0.186508 0.088 Uiso 1 1 calc R U . . .
H9C H 0.396860 -0.014267 0.224028 0.088 Uiso 1 1 calc R U . . .
C10 C 0.4958(2) 0.1873(3) 0.27665(19) 0.0499(10) Uani 1 1 d . . . . .
H10D H 0.496981 0.228656 0.312390 0.075 Uiso 1 1 calc R U . . .
H10E H 0.486217 0.219735 0.237474 0.075 Uiso 1 1 calc R U . . .
H10F H 0.536872 0.157991 0.273083 0.075 Uiso 1 1 calc R U . . .
C11 C 0.57454(18) -0.1005(2) 0.39072(19) 0.0422(8) Uani 1 1 d . . . . .
H11D H 0.580433 -0.094021 0.436613 0.063 Uiso 1 1 calc R U . . .
H11E H 0.578826 -0.163025 0.379092 0.063 Uiso 1 1 calc R U . . .
H11F H 0.532334 -0.079468 0.378356 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6201(3) -0.0550(3) 0.2623(2) 0.0662(13) Uani 1 1 d . . . . .
H12D H 0.580830 -0.025380 0.249198 0.099 Uiso 1 1 calc R U . . .
H12E H 0.616012 -0.118856 0.255114 0.099 Uiso 1 1 calc R U . . .
H12F H 0.655211 -0.031922 0.237428 0.099 Uiso 1 1 calc R U . . .
C13 C 0.7147(2) -0.0840(3) 0.3682(3) 0.0610(12) Uani 1 1 d . . . . .
H13D H 0.747035 -0.057269 0.341580 0.091 Uiso 1 1 calc R U . . .
H13E H 0.712994 -0.147931 0.360420 0.091 Uiso 1 1 calc R U . . .
H13F H 0.725223 -0.073238 0.412940 0.091 Uiso 1 1 calc R U . . .
C14 C 0.6952(2) 0.1445(3) 0.2573(2) 0.0637(13) Uani 1 1 d . . . . .
H14D H 0.720235 0.090962 0.249941 0.096 Uiso 1 1 calc R U . . .
H14E H 0.718875 0.196468 0.243167 0.096 Uiso 1 1 calc R U . . .
H14F H 0.655223 0.140575 0.233534 0.096 Uiso 1 1 calc R U . . .
C15 C 0.75825(18) 0.1523(3) 0.3850(2) 0.0552(11) Uani 1 1 d . . . . .
H15D H 0.752701 0.157574 0.430847 0.083 Uiso 1 1 calc R U . . .
H15E H 0.784018 0.201746 0.369967 0.083 Uiso 1 1 calc R U . . .
H15F H 0.779448 0.096286 0.375518 0.083 Uiso 1 1 calc R U . . .
C16 C 0.6432(2) 0.2688(3) 0.3529(2) 0.0538(11) Uani 1 1 d . . . . .
H16D H 0.617998 0.283166 0.314962 0.081 Uiso 1 1 calc R U . . .
H16E H 0.677041 0.312495 0.358280 0.081 Uiso 1 1 calc R U . . .
H16F H 0.616009 0.269797 0.390105 0.081 Uiso 1 1 calc R U . . .
C17 C 0.65718(19) 0.2118(3) 0.5196(2) 0.0472(9) Uani 1 1 d . . . . .
H17G H 0.646812 0.148571 0.521204 0.071 Uiso 1 1 calc R U . . .
H17H H 0.688918 0.225531 0.552351 0.071 Uiso 1 1 calc R U . . .
H17I H 0.674018 0.226209 0.477819 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6067(2) 0.3967(3) 0.5175(3) 0.0785(17) Uani 1 1 d . . . . .
H18G H 0.620983 0.401854 0.473666 0.118 Uiso 1 1 calc R U . . .
H18H H 0.641108 0.413959 0.546512 0.118 Uiso 1 1 calc R U . . .
H18I H 0.570322 0.435594 0.523767 0.118 Uiso 1 1 calc R U . . .
C19 C 0.5667(2) 0.2708(4) 0.6200(2) 0.0651(13) Uani 1 1 d . . . . .
H19D H 0.530653 0.308707 0.630184 0.098 Uiso 1 1 calc R U . . .
H19E H 0.603916 0.290121 0.644512 0.098 Uiso 1 1 calc R U . . .
H19F H 0.556807 0.209300 0.630705 0.098 Uiso 1 1 calc R U . . .
C20 C 0.4327(2) 0.3678(2) 0.54829(19) 0.0448(9) Uani 1 1 d . . . . .
H20G H 0.394674 0.402542 0.538568 0.067 Uiso 1 1 calc R U . . .
H20H H 0.467097 0.407591 0.561128 0.067 Uiso 1 1 calc R U . . .
H20I H 0.423892 0.326448 0.582856 0.067 Uiso 1 1 calc R U . . .
C21 C 0.3853(2) 0.2351(3) 0.4573(2) 0.0551(11) Uani 1 1 d . . . . .
H21G H 0.393411 0.199046 0.419665 0.083 Uiso 1 1 calc R U . . .
H21H H 0.348918 0.273765 0.448999 0.083 Uiso 1 1 calc R U . . .
H21I H 0.376251 0.196259 0.493215 0.083 Uiso 1 1 calc R U . . .
C22 C 0.4662(3) 0.3856(3) 0.4097(2) 0.0714(16) Uani 1 1 d . . . . .
H22D H 0.473449 0.353563 0.370098 0.107 Uiso 1 1 calc R U . . .
H22E H 0.502374 0.424188 0.419015 0.107 Uiso 1 1 calc R U . . .
H22F H 0.427837 0.421620 0.405276 0.107 Uiso 1 1 calc R U . . .
La1A La 0.03498(2) 0.39935(2) 0.55929(2) 0.02323(5) Uani 1 1 d . . . . .
Si1A Si -0.10382(7) 0.37389(7) 0.68408(5) 0.0537(3) Uani 1 1 d . . . . .
Si2A Si 0.19586(5) 0.42759(11) 0.58891(6) 0.0603(4) Uani 1 1 d . . . . .
Si3A Si 0.11732(6) 0.50716(7) 0.69008(5) 0.0439(3) Uani 1 1 d . . . . .
Si4A Si -0.03641(6) 0.22074(6) 0.48926(5) 0.0450(3) Uani 1 1 d . . . . .
Si5A Si 0.06073(7) 0.16215(7) 0.58384(6) 0.0569(4) Uani 1 1 d . . . . .
O1A O -0.04737(10) 0.52792(14) 0.54369(10) 0.0268(4) Uani 1 1 d . . . . .
N1A N -0.06973(15) 0.42681(18) 0.61830(13) 0.0376(7) Uani 1 1 d . . . . .
N2A N 0.12289(14) 0.44956(19) 0.62009(14) 0.0370(7) Uani 1 1 d . . . . .
N3A N 0.02078(13) 0.24467(17) 0.54437(12) 0.0303(6) Uani 1 1 d . . . . .
C1A C -0.08273(15) 0.5015(2) 0.59154(15) 0.0317(7) Uani 1 1 d . . . . .
C2A C -0.13324(19) 0.5628(3) 0.61196(18) 0.0515(10) Uani 1 1 d D . . . .
C3A C -0.1967(5) 0.5545(9) 0.6173(8) 0.058(2) Uani 0.449(7) 1 d D U P A 1
H3A H -0.215536 0.499149 0.607162 0.070 Uiso 0.449(7) 1 calc R U P A 1
C3B C -0.1950(4) 0.5216(6) 0.6097(5) 0.0440(19) Uani 0.551(7) 1 d D U P A 2
H3B H -0.200133 0.462668 0.594774 0.053 Uiso 0.551(7) 1 calc R U P A 2
C4A C -0.2354(6) 0.6231(8) 0.6369(6) 0.062(2) Uani 0.449(7) 1 d D U P A 1
H4A H -0.278934 0.611816 0.643504 0.074 Uiso 0.449(7) 1 calc R U P A 1
C4B C -0.2477(4) 0.5711(6) 0.6303(4) 0.0526(19) Uani 0.551(7) 1 d D U P A 2
H4B H -0.289319 0.548465 0.625539 0.063 Uiso 0.551(7) 1 calc R U P A 2
C5A C -0.2121(5) 0.7076(8) 0.6472(6) 0.069(2) Uani 0.449(7) 1 d D U P A 1
H5A H -0.239535 0.752659 0.661928 0.082 Uiso 0.449(7) 1 calc R U P A 1
C5B C -0.2371(4) 0.6536(7) 0.6577(5) 0.061(2) Uani 0.551(7) 1 d D U P A 2
H5B H -0.271749 0.687798 0.672146 0.073 Uiso 0.551(7) 1 calc R U P A 2
C6A C -0.1488(5) 0.7276(8) 0.6362(5) 0.063(2) Uani 0.449(7) 1 d D U P A 1
H6A H -0.132675 0.785792 0.641781 0.076 Uiso 0.449(7) 1 calc R U P A 1
C6B C -0.1765(4) 0.6857(7) 0.6638(5) 0.0642(18) Uani 0.551(7) 1 d D U P A 2
H6B H -0.169788 0.741684 0.683204 0.077 Uiso 0.551(7) 1 calc R U P A 2
C7A C -0.1098(5) 0.6568(6) 0.6163(5) 0.054(2) Uani 0.449(7) 1 d D U P A 1
H7A H -0.067330 0.669130 0.605236 0.064 Uiso 0.449(7) 1 calc R U P A 1
C7B C -0.1250(5) 0.6386(6) 0.6424(5) 0.056(2) Uani 0.551(7) 1 d D U P A 2
H7B H -0.083520 0.660743 0.649619 0.067 Uiso 0.551(7) 1 calc R U P A 2
C8A C -0.1704(4) 0.3032(4) 0.6541(3) 0.112(3) Uani 1 1 d . . . . .
H8AA H -0.206841 0.340736 0.643623 0.169 Uiso 1 1 calc R U . . .
H8AB H -0.182104 0.260591 0.686912 0.169 Uiso 1 1 calc R U . . .
H8AC H -0.157098 0.271346 0.616151 0.169 Uiso 1 1 calc R U . . .
C9A C -0.1301(2) 0.4509(3) 0.74757(18) 0.0478(9) Uani 1 1 d . . . . .
H9AA H -0.095721 0.491887 0.758375 0.072 Uiso 1 1 calc R U . . .
H9AB H -0.141409 0.416717 0.785209 0.072 Uiso 1 1 calc R U . . .
H9AC H -0.166963 0.484452 0.732482 0.072 Uiso 1 1 calc R U . . .
C10A C -0.0405(3) 0.3033(4) 0.7172(3) 0.105(3) Uani 1 1 d . . . . .
H10A H -0.025926 0.262297 0.684522 0.158 Uiso 1 1 calc R U . . .
H10B H -0.056766 0.269504 0.753095 0.158 Uiso 1 1 calc R U . . .
H10C H -0.005181 0.340452 0.731586 0.158 Uiso 1 1 calc R U . . .
C11A C 0.1881(2) 0.3361(3) 0.5292(2) 0.0673(14) Uani 1 1 d . . . . .
H11A H 0.182626 0.279564 0.551168 0.101 Uiso 1 1 calc R U . . .
H11B H 0.226321 0.333710 0.503565 0.101 Uiso 1 1 calc R U . . .
H11C H 0.151330 0.347308 0.501596 0.101 Uiso 1 1 calc R U . . .
C12A C 0.2560(3) 0.3882(7) 0.6492(3) 0.133(4) Uani 1 1 d . . . . .
H12A H 0.237625 0.340874 0.674818 0.199 Uiso 1 1 calc R U . . .
H12B H 0.268457 0.437591 0.676749 0.199 Uiso 1 1 calc R U . . .
H12C H 0.293259 0.365535 0.627410 0.199 Uiso 1 1 calc R U . . .
C13A C 0.2301(3) 0.5260(5) 0.5480(3) 0.102(2) Uani 1 1 d . . . . .
H13A H 0.200459 0.546838 0.515115 0.153 Uiso 1 1 calc R U . . .
H13B H 0.270128 0.509406 0.528444 0.153 Uiso 1 1 calc R U . . .
H13C H 0.237657 0.573422 0.578853 0.153 Uiso 1 1 calc R U . . .
C14A C 0.1720(3) 0.6045(3) 0.6970(2) 0.0767(18) Uani 1 1 d . . . . .
H14A H 0.215743 0.584438 0.692688 0.115 Uiso 1 1 calc R U . . .
H14B H 0.166849 0.632660 0.738385 0.115 Uiso 1 1 calc R U . . .
H14C H 0.161902 0.647260 0.663397 0.115 Uiso 1 1 calc R U . . .
C15A C 0.0362(2) 0.5556(3) 0.6986(2) 0.0594(12) Uani 1 1 d . . . . .
H15A H 0.026010 0.592268 0.661546 0.089 Uiso 1 1 calc R U . . .
H15B H 0.034965 0.592188 0.736946 0.089 Uiso 1 1 calc R U . . .
H15C H 0.005134 0.507734 0.701863 0.089 Uiso 1 1 calc R U . . .
C16A C 0.1325(2) 0.4347(3) 0.76068(19) 0.0547(11) Uani 1 1 d . . . . .
H16A H 0.105372 0.382172 0.757985 0.082 Uiso 1 1 calc R U . . .
H16B H 0.123108 0.467571 0.799432 0.082 Uiso 1 1 calc R U . . .
H16C H 0.176907 0.416345 0.761553 0.082 Uiso 1 1 calc R U . . .
C17A C -0.1052(5) 0.1562(6) 0.5330(7) 0.060(3) Uani 0.565(19) 1 d . . P B 1
H17A H -0.097929 0.092275 0.529756 0.090 Uiso 0.565(19) 1 calc R U P B 1
H17B H -0.145934 0.171037 0.513099 0.090 Uiso 0.565(19) 1 calc R U P B 1
H17C H -0.105574 0.173432 0.577766 0.090 Uiso 0.565(19) 1 calc R U P B 1
C17B C -0.0937(5) 0.1363(7) 0.4972(7) 0.043(3) Uani 0.435(19) 1 d . . P B 2
H17D H -0.072493 0.079057 0.502535 0.065 Uiso 0.435(19) 1 calc R U P B 2
H17E H -0.120774 0.134684 0.459177 0.065 Uiso 0.435(19) 1 calc R U P B 2
H17F H -0.119591 0.148392 0.534351 0.065 Uiso 0.435(19) 1 calc R U P B 2
C18A C -0.0169(6) 0.1559(8) 0.4234(5) 0.060(3) Uani 0.565(19) 1 d . U P B 1
H18A H 0.015011 0.186732 0.398381 0.090 Uiso 0.565(19) 1 calc R U P B 1
H18B H -0.054764 0.145890 0.397139 0.090 Uiso 0.565(19) 1 calc R U P B 1
H18C H 0.000102 0.098880 0.437809 0.090 Uiso 0.565(19) 1 calc R U P B 1
C18B C 0.0081(9) 0.1852(9) 0.4079(5) 0.062(3) Uani 0.435(19) 1 d . U P B 2
H18D H 0.043941 0.224973 0.400896 0.092 Uiso 0.435(19) 1 calc R U P B 2
H18E H -0.021633 0.189430 0.372040 0.092 Uiso 0.435(19) 1 calc R U P B 2
H18F H 0.023439 0.124197 0.411763 0.092 Uiso 0.435(19) 1 calc R U P B 2
C19A C -0.0774(2) 0.3261(2) 0.46521(19) 0.0460(10) Uani 1 1 d . . . . .
H19A H -0.094510 0.355025 0.502799 0.069 Uiso 1 1 calc R U . . .
H19B H -0.111891 0.312536 0.435328 0.069 Uiso 1 1 calc R U . . .
H19C H -0.047080 0.365760 0.444949 0.069 Uiso 1 1 calc R U . . .
C20A C 0.0237(6) 0.0682(5) 0.6068(5) 0.053(3) Uani 0.514(13) 1 d . U P C 2
H20D H -0.008533 0.082772 0.638055 0.079 Uiso 0.514(13) 1 calc R U P C 2
H20E H 0.054590 0.027427 0.625771 0.079 Uiso 0.514(13) 1 calc R U P C 2
H20F H 0.003471 0.040071 0.569907 0.079 Uiso 0.514(13) 1 calc R U P C 2
C20B C -0.0091(5) 0.0885(6) 0.6301(5) 0.047(2) Uani 0.486(13) 1 d . U P C 1
H20A H -0.037708 0.128905 0.651967 0.070 Uiso 0.486(13) 1 calc R U P C 1
H20B H 0.011025 0.048744 0.661055 0.070 Uiso 0.486(13) 1 calc R U P C 1
H20C H -0.033055 0.053599 0.598919 0.070 Uiso 0.486(13) 1 calc R U P C 1
C21A C 0.1292(5) 0.1200(7) 0.5228(5) 0.054(3) Uani 0.514(13) 1 d . U P C 2
H21D H 0.109455 0.086189 0.488157 0.081 Uiso 0.514(13) 1 calc R U P C 2
H21E H 0.159444 0.082202 0.545689 0.081 Uiso 0.514(13) 1 calc R U P C 2
H21F H 0.151250 0.171349 0.505443 0.081 Uiso 0.514(13) 1 calc R U P C 2
C21B C 0.0996(5) 0.0812(7) 0.5395(5) 0.053(3) Uani 0.486(13) 1 d . U P C 1
H21A H 0.069062 0.051303 0.511541 0.079 Uiso 0.486(13) 1 calc R U P C 1
H21B H 0.119130 0.037867 0.568258 0.079 Uiso 0.486(13) 1 calc R U P C 1
H21C H 0.132344 0.109263 0.514032 0.079 Uiso 0.486(13) 1 calc R U P C 1
C22A C 0.1091(2) 0.2063(3) 0.65156(18) 0.0483(10) Uani 1 1 d . . . . .
H22A H 0.127398 0.263434 0.639756 0.073 Uiso 1 1 calc R U . . .
H22B H 0.143158 0.164444 0.661896 0.073 Uiso 1 1 calc R U . . .
H22C H 0.082221 0.213998 0.688540 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
La1 La1 4.2247(3) 3_656 ?
La1 Si2 3.4339(9) . ?
La1 Si4 3.4323(10) . ?
La1 O1 2.4719(19) 3_656 ?
La1 O1 2.606(2) . ?
La1 N1 2.590(2) . ?
La1 N2 2.384(3) . ?
La1 N3 2.382(3) . ?
La1 C1 3.003(3) . ?
Si1 N1 1.763(3) . ?
Si1 C8 1.860(4) . ?
Si1 C9 1.861(4) . ?
Si1 C10 1.855(4) . ?
Si2 N2 1.710(3) . ?
Si2 C11 1.878(4) . ?
Si2 C12 1.879(4) . ?
Si2 C13 1.874(4) . ?
Si3 N2 1.724(3) . ?
Si3 C14 1.875(4) . ?
Si3 C15 1.882(4) . ?
Si3 C16 1.887(4) . ?
Si4 N3 1.716(3) . ?
Si4 C17 1.892(4) . ?
Si4 C18 1.874(4) . ?
Si4 C19 1.866(5) . ?
Si5 N3 1.723(3) . ?
Si5 C20 1.874(4) . ?
Si5 C21 1.868(5) . ?
Si5 C22 1.883(4) . ?
O1 C1 1.325(3) . ?
N1 C1 1.291(4) . ?
C1 C2 1.486(4) . ?
C2 C3 1.382(5) . ?
C2 C7 1.401(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(5) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C17 H17G 0.9800 . ?
C17 H17H 0.9800 . ?
C17 H17I 0.9800 . ?
C18 H18G 0.9800 . ?
C18 H18H 0.9800 . ?
C18 H18I 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20 H20G 0.9800 . ?
C20 H20H 0.9800 . ?
C20 H20I 0.9800 . ?
C21 H21G 0.9800 . ?
C21 H21H 0.9800 . ?
C21 H21I 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
La1A La1A 4.1950(3) 3_566 ?
La1A Si2A 3.4793(11) . ?
La1A Si4A 3.4180(9) . ?
La1A O1A 2.627(2) . ?
La1A O1A 2.453(2) 3_566 ?
La1A N1A 2.591(3) . ?
La1A N2A 2.370(3) . ?
La1A N3A 2.376(3) . ?
La1A C1A 3.017(3) . ?
Si1A N1A 1.766(3) . ?
Si1A C8A 1.870(6) . ?
Si1A C9A 1.865(4) . ?
Si1A C10A 1.843(6) . ?
Si2A N2A 1.720(3) . ?
Si2A C11A 1.876(6) . ?
Si2A C12A 1.884(5) . ?
Si2A C13A 1.871(6) . ?
Si3A N2A 1.720(3) . ?
Si3A C14A 1.875(4) . ?
Si3A C15A 1.879(5) . ?
Si3A C16A 1.873(4) . ?
Si4A N3A 1.705(3) . ?
Si4A C17A 1.991(10) . ?
Si4A C17B 1.770(9) . ?
Si4A C18A 1.756(9) . ?
Si4A C18B 2.043(12) . ?
Si4A C19A 1.879(4) . ?
Si5A N3A 1.716(3) . ?
Si5A C20A 1.696(9) . ?
Si5A C20B 2.101(9) . ?
Si5A C21A 2.054(10) . ?
Si5A C21B 1.751(9) . ?
Si5A C22A 1.870(4) . ?
O1A C1A 1.327(4) . ?
N1A C1A 1.290(5) . ?
C1A C2A 1.483(5) . ?
C2A C3A 1.355(11) . ?
C2A C3B 1.449(9) . ?
C2A C7A 1.506(10) . ?
C2A C7B 1.323(8) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.388(11) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.415(9) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.384(12) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.390(10) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.395(11) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.377(10) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.419(10) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.382(9) . ?
C7A H7A 0.9500 . ?
C7B H7B 0.9500 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 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
Si2 La1 La1 100.867(18) . 3_656 ?
Si4 La1 La1 110.72(2) . 3_656 ?
Si4 La1 Si2 130.64(3) . . ?
O1 La1 La1 34.73(4) 3_656 3_656 ?
O1 La1 La1 32.70(4) . 3_656 ?
O1 La1 Si2 103.52(5) . . ?
O1 La1 Si2 94.34(5) 3_656 . ?
O1 La1 Si4 91.19(5) 3_656 . ?
O1 La1 Si4 123.63(5) . . ?
O1 La1 O1 67.43(7) 3_656 . ?
O1 La1 N1 116.44(7) 3_656 . ?
O1 La1 C1 26.12(7) . . ?
O1 La1 C1 92.93(7) 3_656 . ?
N1 La1 La1 82.81(6) . 3_656 ?
N1 La1 Si2 85.53(6) . . ?
N1 La1 Si4 134.07(6) . . ?
N1 La1 O1 51.31(7) . . ?
N1 La1 C1 25.34(8) . . ?
N2 La1 La1 126.91(6) . 3_656 ?
N2 La1 Si2 27.29(7) . . ?
N2 La1 Si4 106.95(7) . . ?
N2 La1 O1 129.27(8) . . ?
N2 La1 O1 111.05(8) . 3_656 ?
N2 La1 N1 96.74(9) . . ?
N2 La1 C1 115.92(9) . . ?
N3 La1 La1 109.27(6) . 3_656 ?
N3 La1 Si2 148.48(7) . . ?
N3 La1 Si4 27.45(8) . . ?
N3 La1 O1 105.05(8) . 3_656 ?
N3 La1 O1 106.78(8) . . ?
N3 La1 N1 106.83(9) . . ?
N3 La1 N2 121.19(9) . . ?
N3 La1 C1 106.59(9) . . ?
C1 La1 La1 58.40(6) . 3_656 ?
C1 La1 Si2 96.79(6) . . ?
C1 La1 Si4 131.89(6) . . ?
N1 Si1 C8 112.61(16) . . ?
N1 Si1 C9 112.05(17) . . ?
N1 Si1 C10 103.22(16) . . ?
C8 Si1 C9 110.4(2) . . ?
C10 Si1 C8 108.7(2) . . ?
C10 Si1 C9 109.6(2) . . ?
N2 Si2 La1 39.72(9) . . ?
N2 Si2 C11 108.24(14) . . ?
N2 Si2 C12 115.35(19) . . ?
N2 Si2 C13 113.99(19) . . ?
C11 Si2 La1 68.53(11) . . ?
C11 Si2 C12 104.5(2) . . ?
C12 Si2 La1 125.07(17) . . ?
C13 Si2 La1 127.71(17) . . ?
C13 Si2 C11 107.3(2) . . ?
C13 Si2 C12 106.8(2) . . ?
N2 Si3 C14 113.6(2) . . ?
N2 Si3 C15 112.12(17) . . ?
N2 Si3 C16 111.21(16) . . ?
C14 Si3 C15 105.6(2) . . ?
C14 Si3 C16 104.7(2) . . ?
C15 Si3 C16 109.2(2) . . ?
N3 Si4 La1 39.80(10) . . ?
N3 Si4 C17 109.35(16) . . ?
N3 Si4 C18 114.7(2) . . ?
N3 Si4 C19 113.27(18) . . ?
C17 Si4 La1 70.91(13) . . ?
C18 Si4 La1 136.1(2) . . ?
C18 Si4 C17 105.1(2) . . ?
C19 Si4 La1 115.89(17) . . ?
C19 Si4 C17 106.6(2) . . ?
C19 Si4 C18 107.2(3) . . ?
N3 Si5 C20 114.58(17) . . ?
N3 Si5 C21 111.62(16) . . ?
N3 Si5 C22 111.2(2) . . ?
C20 Si5 C22 107.68(19) . . ?
C21 Si5 C20 103.7(2) . . ?
C21 Si5 C22 107.6(3) . . ?
La1 O1 La1 112.57(7) 3_656 . ?
C1 O1 La1 150.53(18) . 3_656 ?
C1 O1 La1 93.90(16) . . ?
Si1 N1 La1 131.75(14) . . ?
C1 N1 La1 95.51(18) . . ?
C1 N1 Si1 130.7(2) . . ?
Si2 N2 La1 112.99(13) . . ?
Si2 N2 Si3 121.15(16) . . ?
Si3 N2 La1 125.86(14) . . ?
Si4 N3 La1 112.75(15) . . ?
Si4 N3 Si5 118.66(16) . . ?
Si5 N3 La1 128.59(16) . . ?
O1 C1 La1 59.98(14) . . ?
O1 C1 C2 116.3(3) . . ?
N1 C1 La1 59.15(16) . . ?
N1 C1 O1 118.6(3) . . ?
N1 C1 C2 125.1(3) . . ?
C2 C1 La1 171.6(2) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C7 120.3(3) . . ?
C7 C2 C1 119.7(3) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 120.3 . . ?
C6 C7 C2 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
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 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10D 109.5 . . ?
Si1 C10 H10E 109.5 . . ?
Si1 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
Si2 C11 H11D 109.5 . . ?
Si2 C11 H11E 109.5 . . ?
Si2 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
Si2 C12 H12D 109.5 . . ?
Si2 C12 H12E 109.5 . . ?
Si2 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
Si2 C13 H13D 109.5 . . ?
Si2 C13 H13E 109.5 . . ?
Si2 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
Si3 C14 H14D 109.5 . . ?
Si3 C14 H14E 109.5 . . ?
Si3 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
Si3 C15 H15D 109.5 . . ?
Si3 C15 H15E 109.5 . . ?
Si3 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
Si3 C16 H16D 109.5 . . ?
Si3 C16 H16E 109.5 . . ?
Si3 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
Si4 C17 H17G 109.5 . . ?
Si4 C17 H17H 109.5 . . ?
Si4 C17 H17I 109.5 . . ?
H17G C17 H17H 109.5 . . ?
H17G C17 H17I 109.5 . . ?
H17H C17 H17I 109.5 . . ?
Si4 C18 H18G 109.5 . . ?
Si4 C18 H18H 109.5 . . ?
Si4 C18 H18I 109.5 . . ?
H18G C18 H18H 109.5 . . ?
H18G C18 H18I 109.5 . . ?
H18H C18 H18I 109.5 . . ?
Si4 C19 H19D 109.5 . . ?
Si4 C19 H19E 109.5 . . ?
Si4 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
Si5 C20 H20G 109.5 . . ?
Si5 C20 H20H 109.5 . . ?
Si5 C20 H20I 109.5 . . ?
H20G C20 H20H 109.5 . . ?
H20G C20 H20I 109.5 . . ?
H20H C20 H20I 109.5 . . ?
Si5 C21 H21G 109.5 . . ?
Si5 C21 H21H 109.5 . . ?
Si5 C21 H21I 109.5 . . ?
H21G C21 H21H 109.5 . . ?
H21G C21 H21I 109.5 . . ?
H21H C21 H21I 109.5 . . ?
Si5 C22 H22D 109.5 . . ?
Si5 C22 H22E 109.5 . . ?
Si5 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
Si2A La1A La1A 110.76(3) . 3_566 ?
Si4A La1A La1A 99.441(18) . 3_566 ?
Si4A La1A Si2A 126.86(3) . . ?
O1A La1A La1A 35.70(5) 3_566 3_566 ?
O1A La1A La1A 33.02(4) . 3_566 ?
O1A La1A Si2A 89.28(5) 3_566 . ?
O1A La1A Si2A 125.29(5) . . ?
O1A La1A Si4A 91.28(5) 3_566 . ?
O1A La1A Si4A 103.94(5) . . ?
O1A La1A O1A 68.72(8) 3_566 . ?
O1A La1A N1A 117.23(8) 3_566 . ?
O1A La1A C1A 94.03(8) 3_566 . ?
O1A La1A C1A 26.05(8) . . ?
N1A La1A La1A 82.76(7) . 3_566 ?
N1A La1A Si2A 137.35(7) . . ?
N1A La1A Si4A 87.62(7) . . ?
N1A La1A O1A 51.06(8) . . ?
N1A La1A C1A 25.15(9) . . ?
N2A La1A La1A 111.03(7) . 3_566 ?
N2A La1A Si2A 26.46(8) . . ?
N2A La1A Si4A 145.65(8) . . ?
N2A La1A O1A 104.09(9) . 3_566 ?
N2A La1A O1A 110.22(9) . . ?
N2A La1A N1A 111.01(10) . . ?
N2A La1A N3A 118.91(10) . . ?
N2A La1A C1A 111.01(10) . . ?
N3A La1A La1A 126.21(6) . 3_566 ?
N3A La1A Si2A 105.43(7) . . ?
N3A La1A Si4A 27.40(7) . . ?
N3A La1A O1A 109.74(8) . 3_566 ?
N3A La1A O1A 128.89(8) . . ?
N3A La1A N1A 96.53(9) . . ?
N3A La1A C1A 115.44(9) . . ?
C1A La1A La1A 58.56(6) . 3_566 ?
C1A La1A Si2A 134.91(6) . . ?
C1A La1A Si4A 98.05(6) . . ?
N1A Si1A C8A 107.9(2) . . ?
N1A Si1A C9A 114.36(16) . . ?
N1A Si1A C10A 104.9(2) . . ?
C9A Si1A C8A 111.6(2) . . ?
C10A Si1A C8A 109.8(4) . . ?
C10A Si1A C9A 108.1(3) . . ?
N2A Si2A La1A 37.87(9) . . ?
N2A Si2A C11A 109.21(18) . . ?
N2A Si2A C12A 113.8(2) . . ?
N2A Si2A C13A 112.3(3) . . ?
C11A Si2A La1A 73.32(15) . . ?
C11A Si2A C12A 105.8(3) . . ?
C12A Si2A La1A 137.1(2) . . ?
C13A Si2A La1A 113.5(2) . . ?
C13A Si2A C11A 107.8(2) . . ?
C13A Si2A C12A 107.5(3) . . ?
N2A Si3A C14A 114.4(2) . . ?
N2A Si3A C15A 110.73(16) . . ?
N2A Si3A C16A 112.00(17) . . ?
C14A Si3A C15A 104.5(3) . . ?
C16A Si3A C14A 107.35(19) . . ?
C16A Si3A C15A 107.3(2) . . ?
N3A Si4A La1A 39.89(9) . . ?
N3A Si4A C17A 107.7(4) . . ?
N3A Si4A C17B 124.6(4) . . ?
N3A Si4A C18A 119.1(4) . . ?
N3A Si4A C18B 107.3(5) . . ?
N3A Si4A C19A 108.96(14) . . ?
C17A Si4A La1A 120.5(4) . . ?
C17B Si4A La1A 145.8(6) . . ?
C17B Si4A C18B 102.5(5) . . ?
C17B Si4A C19A 108.8(4) . . ?
C18A Si4A La1A 132.5(5) . . ?
C18A Si4A C17A 106.1(5) . . ?
C18A Si4A C19A 111.8(4) . . ?
C18B Si4A La1A 111.4(4) . . ?
C19A Si4A La1A 69.36(11) . . ?
C19A Si4A C17A 101.7(4) . . ?
C19A Si4A C18B 102.2(4) . . ?
N3A Si5A C20B 105.4(3) . . ?
N3A Si5A C21A 105.5(3) . . ?
N3A Si5A C21B 118.7(4) . . ?
N3A Si5A C22A 111.92(15) . . ?
C20A Si5A N3A 121.3(4) . . ?
C20A Si5A C21A 104.7(5) . . ?
C20A Si5A C22A 109.3(3) . . ?
C21B Si5A C20B 102.6(4) . . ?
C21B Si5A C22A 113.6(4) . . ?
C22A Si5A C20B 102.4(3) . . ?
C22A Si5A C21A 101.9(3) . . ?
La1A O1A La1A 111.28(8) 3_566 . ?
C1A O1A La1A 151.4(2) . 3_566 ?
C1A O1A La1A 93.59(19) . . ?
Si1A N1A La1A 131.89(17) . . ?
C1A N1A La1A 96.2(2) . . ?
C1A N1A Si1A 130.8(3) . . ?
Si2A N2A La1A 115.68(15) . . ?
Si2A N2A Si3A 119.97(16) . . ?
Si3A N2A La1A 124.34(17) . . ?
Si4A N3A La1A 112.71(13) . . ?
Si4A N3A Si5A 121.15(16) . . ?
Si5A N3A La1A 126.13(14) . . ?
O1A C1A La1A 60.36(16) . . ?
O1A C1A C2A 116.7(3) . . ?
N1A C1A La1A 58.65(18) . . ?
N1A C1A O1A 118.5(3) . . ?
N1A C1A C2A 124.7(3) . . ?
C2A C1A La1A 170.4(2) . . ?
C1A C2A C7A 111.6(5) . . ?
C3A C2A C1A 133.3(6) . . ?
C3A C2A C7A 114.1(7) . . ?
C3B C2A C1A 112.1(5) . . ?
C7B C2A C1A 126.2(5) . . ?
C7B C2A C3B 120.0(6) . . ?
C2A C3A H3A 118.5 . . ?
C2A C3A C4A 123.1(11) . . ?
C4A C3A H3A 118.5 . . ?
C2A C3B H3B 120.8 . . ?
C4B C3B C2A 118.5(7) . . ?
C4B C3B H3B 120.8 . . ?
C3A C4A H4A 119.2 . . ?
C5A C4A C3A 121.7(11) . . ?
C5A C4A H4A 119.2 . . ?
C3B C4B H4B 120.7 . . ?
C5B C4B C3B 118.7(8) . . ?
C5B C4B H4B 120.7 . . ?
C4A C5A H5A 119.5 . . ?
C4A C5A C6A 120.9(10) . . ?
C6A C5A H5A 119.5 . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B C4B 119.8(8) . . ?
C6B C5B H5B 120.1 . . ?
C5A C6A H6A 121.6 . . ?
C5A C6A C7A 116.8(10) . . ?
C7A C6A H6A 121.6 . . ?
C5B C6B H6B 119.1 . . ?
C5B C6B C7B 121.8(9) . . ?
C7B C6B H6B 119.1 . . ?
C2A C7A H7A 118.8 . . ?
C6A C7A C2A 122.4(9) . . ?
C6A C7A H7A 118.8 . . ?
C2A C7B C6B 120.3(8) . . ?
C2A C7B H7B 119.8 . . ?
C6B C7B H7B 119.8 . . ?
Si1A C8A H8AA 109.5 . . ?
Si1A C8A H8AB 109.5 . . ?
Si1A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
Si1A C9A H9AA 109.5 . . ?
Si1A C9A H9AB 109.5 . . ?
Si1A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si1A C10A H10A 109.5 . . ?
Si1A C10A H10B 109.5 . . ?
Si1A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
Si2A C11A H11A 109.5 . . ?
Si2A C11A H11B 109.5 . . ?
Si2A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Si2A C12A H12A 109.5 . . ?
Si2A C12A H12B 109.5 . . ?
Si2A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
Si2A C13A H13A 109.5 . . ?
Si2A C13A H13B 109.5 . . ?
Si2A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
Si3A C14A H14A 109.5 . . ?
Si3A C14A H14B 109.5 . . ?
Si3A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
Si3A C15A H15A 109.5 . . ?
Si3A C15A H15B 109.5 . . ?
Si3A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
Si3A C16A H16A 109.5 . . ?
Si3A C16A H16B 109.5 . . ?
Si3A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
Si4A C17A H17A 109.5 . . ?
Si4A C17A H17B 109.5 . . ?
Si4A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
Si4A C17B H17D 109.5 . . ?
Si4A C17B H17E 109.5 . . ?
Si4A C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
Si4A C18A H18A 109.5 . . ?
Si4A C18A H18B 109.5 . . ?
Si4A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
Si4A C18B H18D 109.5 . . ?
Si4A C18B H18E 109.5 . . ?
Si4A C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
Si4A C19A H19A 109.5 . . ?
Si4A C19A H19B 109.5 . . ?
Si4A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
Si5A C20A H20D 109.5 . . ?
Si5A C20A H20E 109.5 . . ?
Si5A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
Si5A C20B H20A 109.5 . . ?
Si5A C20B H20B 109.5 . . ?
Si5A C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
Si5A C21A H21D 109.5 . . ?
Si5A C21A H21E 109.5 . . ?
Si5A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
Si5A C21B H21A 109.5 . . ?
Si5A C21B H21B 109.5 . . ?
Si5A C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
Si5A C22A H22A 109.5 . . ?
Si5A C22A H22B 109.5 . . ?
Si5A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 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 Si2 N2 Si3 -179.7(3) . . . . ?
La1 Si4 N3 Si5 179.0(3) . . . . ?
La1 O1 C1 La1 -154.5(4) 3_656 . . . ?
La1 O1 C1 N1 -145.9(3) 3_656 . . . ?
La1 O1 C1 N1 8.6(3) . . . . ?
La1 O1 C1 C2 -171.5(2) . . . . ?
La1 O1 C1 C2 34.0(5) 3_656 . . . ?
La1 N1 C1 O1 -8.7(3) . . . . ?
La1 N1 C1 C2 171.4(3) . . . . ?
Si1 N1 C1 La1 -165.0(3) . . . . ?
Si1 N1 C1 O1 -173.6(2) . . . . ?
Si1 N1 C1 C2 6.5(5) . . . . ?
O1 C1 C2 C3 56.3(4) . . . . ?
O1 C1 C2 C7 -123.1(3) . . . . ?
N1 C1 C2 C3 -123.8(4) . . . . ?
N1 C1 C2 C7 56.9(5) . . . . ?
C1 C2 C3 C4 178.9(3) . . . . ?
C1 C2 C7 C6 179.6(3) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C3 C2 C7 C6 0.2(6) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 C7 -2.1(7) . . . . ?
C5 C6 C7 C2 1.7(6) . . . . ?
C7 C2 C3 C4 -1.7(6) . . . . ?
C8 Si1 N1 La1 -117.7(2) . . . . ?
C8 Si1 N1 C1 42.1(4) . . . . ?
C9 Si1 N1 La1 117.2(2) . . . . ?
C9 Si1 N1 C1 -83.1(3) . . . . ?
C10 Si1 N1 La1 -0.7(2) . . . . ?
C10 Si1 N1 C1 159.1(3) . . . . ?
C11 Si2 N2 La1 -1.5(2) . . . . ?
C11 Si2 N2 Si3 178.8(2) . . . . ?
C12 Si2 N2 La1 115.1(2) . . . . ?
C12 Si2 N2 Si3 -64.6(3) . . . . ?
C13 Si2 N2 La1 -120.8(2) . . . . ?
C13 Si2 N2 Si3 59.5(3) . . . . ?
C14 Si3 N2 La1 -138.0(2) . . . . ?
C14 Si3 N2 Si2 41.6(3) . . . . ?
C15 Si3 N2 La1 102.4(2) . . . . ?
C15 Si3 N2 Si2 -78.0(2) . . . . ?
C16 Si3 N2 La1 -20.2(3) . . . . ?
C16 Si3 N2 Si2 159.4(2) . . . . ?
C17 Si4 N3 La1 15.6(2) . . . . ?
C17 Si4 N3 Si5 -165.38(18) . . . . ?
C18 Si4 N3 La1 133.4(2) . . . . ?
C18 Si4 N3 Si5 -47.6(3) . . . . ?
C19 Si4 N3 La1 -103.1(2) . . . . ?
C19 Si4 N3 Si5 75.9(3) . . . . ?
C20 Si5 N3 La1 142.58(19) . . . . ?
C20 Si5 N3 Si4 -36.2(2) . . . . ?
C21 Si5 N3 La1 25.1(3) . . . . ?
C21 Si5 N3 Si4 -153.7(2) . . . . ?
C22 Si5 N3 La1 -95.0(2) . . . . ?
C22 Si5 N3 Si4 86.2(3) . . . . ?
La1A Si2A N2A Si3A -178.4(3) . . . . ?
La1A Si4A N3A Si5A 178.9(3) . . . . ?
La1A O1A C1A La1A 150.9(4) 3_566 . . . ?
La1A O1A C1A N1A 143.0(3) 3_566 . . . ?
La1A O1A C1A N1A -8.0(3) . . . . ?
La1A O1A C1A C2A -39.4(5) 3_566 . . . ?
La1A O1A C1A C2A 169.6(3) . . . . ?
La1A N1A C1A O1A 8.1(3) . . . . ?
La1A N1A C1A C2A -169.3(3) . . . . ?
Si1A N1A C1A La1A 168.9(4) . . . . ?
Si1A N1A C1A O1A 177.0(2) . . . . ?
Si1A N1A C1A C2A -0.4(5) . . . . ?
O1A C1A C2A C3A 122.9(11) . . . . ?
O1A C1A C2A C3B 123.3(6) . . . . ?
O1A C1A C2A C7A -44.5(6) . . . . ?
O1A C1A C2A C7B -71.5(8) . . . . ?
N1A C1A C2A C3A -59.7(12) . . . . ?
N1A C1A C2A C3B -59.3(7) . . . . ?
N1A C1A C2A C7A 132.9(6) . . . . ?
N1A C1A C2A C7B 105.9(8) . . . . ?
C1A C2A C3A C4A -178.9(10) . . . . ?
C1A C2A C3B C4B 177.5(7) . . . . ?
C1A C2A C7A C6A -178.5(8) . . . . ?
C1A C2A C7B C6B -174.1(7) . . . . ?
C2A C3A C4A C5A 6(2) . . . . ?
C2A C3B C4B C5B -6.4(13) . . . . ?
C3A C2A C7A C6A 11.5(14) . . . . ?
C3A C4A C5A C6A 2(2) . . . . ?
C3B C2A C7B C6B -10.0(13) . . . . ?
C3B C4B C5B C6B 0.5(14) . . . . ?
C4A C5A C6A C7A -2.0(18) . . . . ?
C4B C5B C6B C7B 1.1(16) . . . . ?
C5A C6A C7A C2A -4.8(15) . . . . ?
C5B C6B C7B C2A 3.9(15) . . . . ?
C7A C2A C3A C4A -11.7(18) . . . . ?
C7B C2A C3B C4B 11.3(13) . . . . ?
C8A Si1A N1A La1A -105.3(3) . . . . ?
C8A Si1A N1A C1A 89.7(4) . . . . ?
C9A Si1A N1A La1A 130.0(2) . . . . ?
C9A Si1A N1A C1A -35.1(4) . . . . ?
C10A Si1A N1A La1A 11.7(3) . . . . ?
C10A Si1A N1A C1A -153.4(4) . . . . ?
C11A Si2A N2A La1A -19.4(2) . . . . ?
C11A Si2A N2A Si3A 162.2(2) . . . . ?
C12A Si2A N2A La1A -137.5(3) . . . . ?
C12A Si2A N2A Si3A 44.2(4) . . . . ?
C13A Si2A N2A La1A 100.1(2) . . . . ?
C13A Si2A N2A Si3A -78.3(3) . . . . ?
C14A Si3A N2A La1A -135.7(2) . . . . ?
C14A Si3A N2A Si2A 42.5(3) . . . . ?
C15A Si3A N2A La1A -17.9(3) . . . . ?
C15A Si3A N2A Si2A 160.3(2) . . . . ?
C16A Si3A N2A La1A 101.8(2) . . . . ?
C16A Si3A N2A Si2A -80.0(3) . . . . ?
C17A Si4A N3A La1A -116.7(4) . . . . ?
C17A Si4A N3A Si5A 62.2(4) . . . . ?
C17B Si4A N3A La1A -137.8(6) . . . . ?
C17B Si4A N3A Si5A 41.1(6) . . . . ?
C18A Si4A N3A La1A 122.7(6) . . . . ?
C18A Si4A N3A Si5A -58.4(6) . . . . ?
C18B Si4A N3A La1A 102.8(4) . . . . ?
C18B Si4A N3A Si5A -78.2(5) . . . . ?
C19A Si4A N3A La1A -7.2(2) . . . . ?
C19A Si4A N3A Si5A 171.8(2) . . . . ?
C20A Si5A N3A La1A 141.0(5) . . . . ?
C20A Si5A N3A Si4A -37.7(5) . . . . ?
C20B Si5A N3A La1A 120.1(4) . . . . ?
C20B Si5A N3A Si4A -58.7(4) . . . . ?
C21A Si5A N3A La1A -100.5(4) . . . . ?
C21A Si5A N3A Si4A 80.8(4) . . . . ?
C21B Si5A N3A La1A -125.8(5) . . . . ?
C21B Si5A N3A Si4A 55.4(5) . . . . ?
C22A Si5A N3A La1A 9.6(3) . . . . ?
C22A Si5A N3A Si4A -169.2(2) . . . . ?

_olex2_date_sample_data_collection 2022-04-25
_olex2_date_sample_submission    2022-04-25
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_original_sample_id cx2692c
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.173
_oxdiff_exptl_absorpt_empirical_full_min 0.896
####################################################################### 
# 
# 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_cx2506a
_database_code_depnum_ccdc_archive 'CCDC 2196158'
loop_
_audit_author_name
_audit_author_address
'Charlotte L. Stern'
;Northwestern University
United States of America
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H132 B6 La2 N4 O8 Si8, C7 H8'
_chemical_formula_sum            'C55 H140 B6 La2 N4 O8 Si8'
_chemical_formula_weight         1553.10
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         C62H46B2La2NO7Si8
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'
B B 0.0013 0.0007 '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'
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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   27.6404(7)
_cell_length_b                   15.2264(3)
_cell_length_c                   24.7520(7)
_cell_angle_alpha                90
_cell_angle_beta                 123.939(4)
_cell_angle_gamma                90
_cell_volume                     8642.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51282
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.2810
_cell_measurement_theta_min      2.1060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3272
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 1 0.0078
1 -2 0 0.0495
0 0 1 0.0572
0 0 -1 0.0716
-1 0 0 0.0407
1 0 0 0.0787
-2 -1 2 0.0369
1 1 -2 0.0548
3 1 0 0.0656
1 0 -1 0.0909
-1 2 0 0.0085
4 -1 -5 0.0833
-1 0 2 0.0433
4 1 -2 0.0811

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.058
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9968 1.9963 0.9993 0.0008 -0.0957 -0.0208
0.9982 -1.9957 -0.0010 -0.0005 0.0825 0.0527
0.0014 0.0006 0.9983 0.0002 -0.0132 0.0319
-0.0014 -0.0006 -0.9983 -0.0002 0.0132 -0.0319
-0.9996 -0.0008 0.0002 0.0247 0.0005 -0.0186
0.9996 0.0008 -0.0002 -0.0247 -0.0005 0.0186
-1.9971 -0.9987 1.9967 0.0618 0.0162 0.0435
0.9974 0.9979 -1.9965 -0.0372 -0.0157 -0.0621
2.9996 1.0006 -0.0003 -0.0860 -0.0432 0.0389
0.9982 0.0002 -0.9985 -0.0249 0.0127 -0.0132
-0.9982 1.9957 0.0010 0.0005 -0.0825 -0.0527
3.9906 -0.9980 -4.9929 -0.0877 0.1054 -0.0677
-0.9967 0.0004 1.9969 0.0251 -0.0259 0.0451
3.9963 1.0002 -1.9972 -0.1111 -0.0173 -0.0062

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            139797
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         2.132
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  34.00   0.50   26.00    --   13.12 -73.00 -63.00  184
  2  ω     -1.00  74.00   0.50   26.00    --   13.12  73.00  65.00  150
  3  ω    -79.00 -22.00   0.50   26.00    --  -13.59 -73.00 -63.00  114
  4  ω    -34.00  54.00   0.50   26.00    --  -13.59  73.00  65.00  176
  5  ω    -16.00  47.00   0.50   26.00    --   13.12 -99.00-150.00  126
  6  ω     16.00  47.00   0.50   26.00    --   13.12 -99.00 120.00   62
  7  ω      2.00  47.00   0.50   26.00    --   13.12 -99.00 -90.00   90
  8  ω     -3.00  37.00   0.50   26.00    --   13.12  77.00 -90.00   80
  9  ω     54.00  80.00   0.50   26.00    --   13.12  77.00 -90.00   52
 10  ω      4.00  73.00   0.50   26.00    --   13.12  57.00-150.00  138
 11  ω     -7.00  80.00   0.50   26.00    --   13.12  77.00  90.00  174
 12  ω    -20.00  47.00   0.50   26.00    --   13.12 -99.00-180.00  134
 13  ω     37.00  64.00   0.50   26.00    --   13.12-131.00 -25.74   54
 14  ω    -16.00  47.00   0.50   26.00    --   13.12 -99.00  60.00  126
 15  ω    -23.00  12.00   0.50   26.00    --   13.12 -99.00 120.00   70
 16  ω    -86.00  -6.00   0.50   26.00    --  -13.59 -37.00 150.00  160
 17  ω    -53.00  -5.00   0.50   26.00    --  -13.59 110.00 -85.21   96
 18  ω    -66.00 -22.00   0.50   26.00    --  -13.59 -77.00   0.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0246585966
_diffrn_orient_matrix_UB_12      -0.0120611896
_diffrn_orient_matrix_UB_13      0.0002661671
_diffrn_orient_matrix_UB_21      -0.0005187295
_diffrn_orient_matrix_UB_22      -0.0416137360
_diffrn_orient_matrix_UB_23      -0.0131987008
_diffrn_orient_matrix_UB_31      0.0186779339
_diffrn_orient_matrix_UB_32      -0.0170926663
_diffrn_orient_matrix_UB_33      0.0319105066
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                18147
_reflns_number_total             21472
_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       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.758
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Flack x determined using 7712 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.507(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         21472
_refine_ls_number_restraints     835
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.046
_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)+(0.0916P)²+2.8029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1415
_refine_special_details          
'The enhanced rigid-bond restraint (SHELX keyword RIGU) was applied globally. (Acta Cryst. A68 (2012) 448-451). Distance restraints were imposed on some Carbon-Carbon bonds and the hydrogen atoms on the Borons. The crystal under investigation was found to be pseudo-merohedrally twinned. The twin law matrix was found by (PLATON, TwinRotMat) to be (1 0 0 0 -1 0 -1 0 -1) and the twin refined to a value of 0.482(16).'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5180(16)
 0.4820(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
3. Restrained distances
 C9-C7 = C7-C10 = C8-C11 = C8-C12 = C5-C2 = C6-C2 = C3-C1 = C4-C1
 1.54 with sigma of 0.02
 B3-H3D = B3-H3E = B3-H3F
 1 with sigma of 0.01
 B5-H5F = B5-H5E = B5-H5D
 1 with sigma of 0.01
 B4-H4D
 1 with sigma of 0.01
 B4-H4E
 1 with sigma of 0.01
 B6-H6E = B6-H6F = B6-H6D
 1 with sigma of 0.01
 B4-H4F
 1 with sigma of 0.01
 La2-H6F \\sim La2-H6D \\sim La2-H6E \\sim La2-H5D \\sim La2-H5F \\sim La2-H5E
\\sim La1-H3F \\sim La1-H3E
 \\sim La1-H3D
 with sigma of 0.01
 B5-H5D \\sim B5-H5E \\sim B5-H5F
 with sigma of 0.01
 H5D-H5F \\sim H5F-H5E \\sim H5E-H5D
 with sigma of 0.02
 H6D-H6E \\sim H6D-H6F \\sim H6E-H6F
 with sigma of 0.02
 H3D-H3E \\sim H3D-H3F \\sim H3E-H3F
 with sigma of 0.02
 B4-H4D \\sim B4-H4E \\sim B4-H4F
 with sigma of 0.02
 C53-C52 \\sim C52-C51 \\sim C51-C50 \\sim C50-C49 \\sim C54-C49 \\sim C54-C53
 with sigma of 0.01
 La1-H4F \\sim La1-H4E \\sim La1-H4D \\sim La1-H3D \\sim La1-H3E \\sim La1-H3F
 with sigma of 0.01
 C6-C3 \\sim C4-C5 \\sim C16-C18 \\sim C17-C15
 with sigma of 0.01
 H4D-H4F \\sim H4E-H4F \\sim H4D-H4E
 with sigma of 0.04
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C35(H35A,H35B,H35C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C)
5.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C55(H55A,
 H55B,H55C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.74339(2) 0.50994(3) 0.51091(3) 0.0366(2) Uani 1 1 d D . . . .
La2 La 0.71227(2) 0.76088(3) 0.51245(4) 0.0366(2) Uani 1 1 d D . . . .
Si1 Si 0.8646(2) 0.4248(5) 0.7583(3) 0.0829(18) Uani 1 1 d . . . . .
Si2 Si 0.7623(3) 0.2975(5) 0.6856(3) 0.0805(15) Uani 1 1 d . . . . .
Si3 Si 0.5947(3) 0.3017(5) 0.3319(4) 0.104(2) Uani 1 1 d . . . . .
Si4 Si 0.6284(2) 0.4527(5) 0.2668(3) 0.0796(15) Uani 1 1 d . . . . .
Si5 Si 0.57811(18) 0.8836(3) 0.2699(2) 0.0596(9) Uani 1 1 d . . . . .
Si6 Si 0.6996(2) 0.9593(4) 0.3363(3) 0.0658(13) Uani 1 1 d . . . . .
Si7 Si 0.8759(2) 0.9540(4) 0.6942(3) 0.0695(14) Uani 1 1 d . . . . .
Si8 Si 0.8399(2) 0.8283(4) 0.7626(2) 0.0584(10) Uani 1 1 d . . . . .
O1 O 0.7719(4) 0.6569(5) 0.5045(7) 0.054(2) Uani 1 1 d . . . . .
O2 O 0.6783(4) 0.6143(5) 0.5105(7) 0.053(2) Uani 1 1 d . . . . .
O3 O 0.8370(5) 0.5274(6) 0.5143(7) 0.053(2) Uani 1 1 d . . . . .
O4 O 0.9058(7) 0.4173(8) 0.5242(11) 0.101(5) Uani 1 1 d . . . . .
O5 O 0.8227(4) 0.3821(5) 0.5143(6) 0.0473(18) Uani 1 1 d . . . . .
O6 O 0.6209(5) 0.7430(6) 0.5139(9) 0.058(3) Uani 1 1 d . . . . .
O7 O 0.5595(6) 0.8564(7) 0.5180(12) 0.100(4) Uani 1 1 d . . . . .
O8 O 0.6380(4) 0.8878(5) 0.5145(5) 0.0409(15) Uani 1 1 d . . . . .
N1 N 0.8050(7) 0.3850(11) 0.6885(7) 0.062(3) Uani 1 1 d . . . . .
N2 N 0.6299(6) 0.3895(13) 0.3289(8) 0.078(3) Uani 1 1 d . . . . .
N3 N 0.6486(6) 0.8967(11) 0.3383(7) 0.062(3) Uani 1 1 d . . . . .
N4 N 0.8306(6) 0.8777(10) 0.6940(7) 0.057(2) Uani 1 1 d . . . . .
C1 C 0.8385(5) 0.6691(9) 0.5364(7) 0.048(2) Uani 1 1 d D . . . .
C2 C 0.8485(6) 0.6153(10) 0.4950(8) 0.060(2) Uani 1 1 d D . . . .
C3 C 0.8354(8) 0.7696(8) 0.5133(11) 0.065(4) Uani 1 1 d D . . . .
H3A H 0.872999 0.786025 0.520849 0.097 Uiso 1 1 calc R U . . .
H3B H 0.826678 0.808644 0.538285 0.097 Uiso 1 1 calc R U . . .
H3C H 0.804708 0.774950 0.466826 0.097 Uiso 1 1 calc R U . . .
C4 C 0.8904(8) 0.6467(14) 0.6062(7) 0.092(6) Uani 1 1 d D . . . .
H4A H 0.887111 0.680467 0.637748 0.138 Uiso 1 1 calc R U . . .
H4B H 0.889873 0.583777 0.614253 0.138 Uiso 1 1 calc R U . . .
H4C H 0.927017 0.661598 0.610871 0.138 Uiso 1 1 calc R U . . .
C5 C 0.9111(7) 0.6170(10) 0.5116(10) 0.065(4) Uani 1 1 d D . . . .
H5A H 0.938578 0.600720 0.557369 0.098 Uiso 1 1 calc R U . . .
H5B H 0.920263 0.676190 0.504274 0.098 Uiso 1 1 calc R U . . .
H5C H 0.914431 0.575125 0.483732 0.098 Uiso 1 1 calc R U . . .
C6 C 0.7959(9) 0.6413(13) 0.4191(8) 0.076(4) Uani 1 1 d D . . . .
H6A H 0.762057 0.663225 0.417983 0.115 Uiso 1 1 calc R U . . .
H6B H 0.784745 0.589055 0.391427 0.115 Uiso 1 1 calc R U . . .
H6C H 0.809923 0.686858 0.403078 0.115 Uiso 1 1 calc R U . . .
C7 C 0.9011(8) 0.3210(11) 0.5148(11) 0.083(3) Uani 1 1 d D . . . .
C8 C 0.8565(9) 0.2996(10) 0.5330(9) 0.076(3) Uani 1 1 d D . . . .
C9 C 0.9613(10) 0.311(2) 0.5745(13) 0.123(6) Uani 1 1 d D . . . .
H9A H 0.971860 0.248982 0.582080 0.184 Uiso 1 1 calc R U . . .
H9B H 0.988860 0.343125 0.568631 0.184 Uiso 1 1 calc R U . . .
H9C H 0.962705 0.335506 0.612083 0.184 Uiso 1 1 calc R U . . .
C10 C 0.9086(13) 0.2743(18) 0.4651(15) 0.113(7) Uani 1 1 d D . . . .
H10A H 0.903725 0.210888 0.467079 0.170 Uiso 1 1 calc R U . . .
H10B H 0.879289 0.295890 0.421290 0.170 Uiso 1 1 calc R U . . .
H10C H 0.947703 0.286260 0.475251 0.170 Uiso 1 1 calc R U . . .
C11 C 0.8841(10) 0.2919(14) 0.6072(10) 0.089(5) Uani 1 1 d D . . . .
H11A H 0.915478 0.248267 0.625960 0.134 Uiso 1 1 calc R U . . .
H11B H 0.854236 0.273633 0.614567 0.134 Uiso 1 1 calc R U . . .
H11C H 0.900014 0.349013 0.627898 0.134 Uiso 1 1 calc R U . . .
C12 C 0.8208(11) 0.2247(12) 0.5007(16) 0.106(7) Uani 1 1 d D . . . .
H12A H 0.845314 0.171922 0.514760 0.158 Uiso 1 1 calc R U . . .
H12B H 0.791950 0.218714 0.511614 0.158 Uiso 1 1 calc R U . . .
H12C H 0.800795 0.231800 0.453502 0.158 Uiso 1 1 calc R U . . .
C13 C 0.6160(5) 0.5937(9) 0.4853(7) 0.0448(18) Uani 1 1 d . . . . .
C14 C 0.6072(6) 0.6566(10) 0.5289(8) 0.054(2) Uani 1 1 d . . . . .
C15 C 0.6159(8) 0.4994(10) 0.5050(11) 0.066(4) Uani 1 1 d D . . . .
H15A H 0.651198 0.488426 0.548290 0.099 Uiso 1 1 calc R U . . .
H15B H 0.614862 0.459471 0.473389 0.099 Uiso 1 1 calc R U . . .
H15C H 0.581430 0.489436 0.506221 0.099 Uiso 1 1 calc R U . . .
C16 C 0.5667(8) 0.6227(14) 0.4141(8) 0.080(5) Uani 1 1 d D . . . .
H16A H 0.528641 0.604901 0.404559 0.120 Uiso 1 1 calc R U . . .
H16B H 0.567650 0.686650 0.410297 0.120 Uiso 1 1 calc R U . . .
H16C H 0.573219 0.594582 0.383012 0.120 Uiso 1 1 calc R U . . .
C17 C 0.6572(9) 0.6202(14) 0.6045(8) 0.076(4) Uani 1 1 d D . . . .
H17A H 0.647374 0.560329 0.609509 0.114 Uiso 1 1 calc R U . . .
H17B H 0.657670 0.658793 0.636433 0.114 Uiso 1 1 calc R U . . .
H17C H 0.695822 0.620469 0.611485 0.114 Uiso 1 1 calc R U . . .
C18 C 0.5420(7) 0.6582(9) 0.5054(9) 0.055(3) Uani 1 1 d D . . . .
H18A H 0.518897 0.687488 0.463008 0.082 Uiso 1 1 calc R U . . .
H18B H 0.538061 0.690322 0.537101 0.082 Uiso 1 1 calc R U . . .
H18C H 0.527973 0.597929 0.501442 0.082 Uiso 1 1 calc R U . . .
C19 C 0.5612(7) 0.9476(10) 0.5162(13) 0.074(3) Uani 1 1 d . . . . .
C20 C 0.6208(7) 0.9703(10) 0.5298(8) 0.057(2) Uani 1 1 d . . . . .
C21 C 0.5163(9) 0.9671(19) 0.4397(12) 0.111(6) Uani 1 1 d . . . . .
H21A H 0.479756 0.935563 0.423398 0.167 Uiso 1 1 calc R U . . .
H21B H 0.533403 0.947222 0.416120 0.167 Uiso 1 1 calc R U . . .
H21C H 0.508584 1.030285 0.432905 0.167 Uiso 1 1 calc R U . . .
C22 C 0.5474(11) 0.9851(17) 0.5598(15) 0.106(6) Uani 1 1 d . . . . .
H22A H 0.581103 0.979038 0.604904 0.159 Uiso 1 1 calc R U . . .
H22B H 0.513918 0.954133 0.554569 0.159 Uiso 1 1 calc R U . . .
H22C H 0.537836 1.047415 0.549570 0.159 Uiso 1 1 calc R U . . .
C25 C 0.9278(11) 0.359(3) 0.770(2) 0.194(14) Uani 1 1 d . . . . .
H25A H 0.964144 0.378357 0.809454 0.290 Uiso 1 1 calc R U . . .
H25B H 0.921634 0.296493 0.773301 0.290 Uiso 1 1 calc R U . . .
H25C H 0.930384 0.368167 0.732168 0.290 Uiso 1 1 calc R U . . .
C26 C 0.859(2) 0.474(3) 0.8210(15) 0.174(13) Uani 1 1 d . . . . .
H26A H 0.898156 0.492279 0.857076 0.261 Uiso 1 1 calc R U . . .
H26B H 0.833348 0.524566 0.803224 0.261 Uiso 1 1 calc R U . . .
H26C H 0.843694 0.430411 0.836759 0.261 Uiso 1 1 calc R U . . .
C27 C 0.8694(13) 0.549(2) 0.7461(13) 0.133(8) Uani 1 1 d . . . . .
H27A H 0.903455 0.573818 0.785710 0.200 Uiso 1 1 calc R U . . .
H27B H 0.873233 0.557837 0.709425 0.200 Uiso 1 1 calc R U . . .
H27C H 0.833978 0.578189 0.736920 0.200 Uiso 1 1 calc R U . . .
C28 C 0.7126(19) 0.2507(17) 0.6014(15) 0.146(11) Uani 1 1 d . . . . .
H28A H 0.717923 0.186945 0.602868 0.219 Uiso 1 1 calc R U . . .
H28B H 0.722133 0.276859 0.572243 0.219 Uiso 1 1 calc R U . . .
H28C H 0.672041 0.264066 0.585336 0.219 Uiso 1 1 calc R U . . .
C29 C 0.8178(14) 0.209(2) 0.7452(16) 0.129(9) Uani 1 1 d . . . . .
H29A H 0.824222 0.216639 0.788116 0.194 Uiso 1 1 calc R U . . .
H29B H 0.854822 0.216801 0.749086 0.194 Uiso 1 1 calc R U . . .
H29C H 0.802199 0.150635 0.728392 0.194 Uiso 1 1 calc R U . . .
C30 C 0.7139(11) 0.326(2) 0.7101(17) 0.131(8) Uani 1 1 d . . . . .
H30A H 0.691692 0.274064 0.707181 0.197 Uiso 1 1 calc R U . . .
H30B H 0.736804 0.347560 0.755039 0.197 Uiso 1 1 calc R U . . .
H30C H 0.686988 0.372056 0.681282 0.197 Uiso 1 1 calc R U . . .
C31 C 0.6502(13) 0.218(2) 0.3808(15) 0.135(8) Uani 1 1 d . . . . .
H31A H 0.631444 0.165463 0.383841 0.202 Uiso 1 1 calc R U . . .
H31B H 0.670726 0.202934 0.360120 0.202 Uiso 1 1 calc R U . . .
H31C H 0.678204 0.241167 0.424607 0.202 Uiso 1 1 calc R U . . .
C32 C 0.5627(13) 0.324(2) 0.3837(17) 0.135(7) Uani 1 1 d . . . . .
H32A H 0.542601 0.270810 0.384024 0.202 Uiso 1 1 calc R U . . .
H32B H 0.594416 0.338454 0.428342 0.202 Uiso 1 1 calc R U . . .
H32C H 0.535006 0.372536 0.364634 0.202 Uiso 1 1 calc R U . . .
C33 C 0.5337(18) 0.247(3) 0.2583(19) 0.177(14) Uani 1 1 d . . . . .
H33A H 0.519621 0.197709 0.271276 0.265 Uiso 1 1 calc R U . . .
H33B H 0.501918 0.289312 0.233113 0.265 Uiso 1 1 calc R U . . .
H33C H 0.547231 0.225625 0.231648 0.265 Uiso 1 1 calc R U . . .
C34 C 0.6186(11) 0.5856(16) 0.2689(15) 0.101(6) Uani 1 1 d . . . . .
H34A H 0.622561 0.613710 0.235866 0.151 Uiso 1 1 calc R U . . .
H34B H 0.648713 0.608371 0.312024 0.151 Uiso 1 1 calc R U . . .
H34C H 0.579995 0.598452 0.259695 0.151 Uiso 1 1 calc R U . . .
C35 C 0.6965(10) 0.430(2) 0.2723(13) 0.121(7) Uani 1 1 d . . . . .
H35A H 0.696977 0.463566 0.238871 0.181 Uiso 1 1 calc R U . . .
H35B H 0.729944 0.446828 0.315473 0.181 Uiso 1 1 calc R U . . .
H35C H 0.698773 0.367002 0.265462 0.181 Uiso 1 1 calc R U . . .
C36 C 0.5652(9) 0.4122(19) 0.1876(9) 0.096(6) Uani 1 1 d . . . . .
H36A H 0.551386 0.458935 0.154973 0.144 Uiso 1 1 calc R U . . .
H36B H 0.533748 0.395085 0.192664 0.144 Uiso 1 1 calc R U . . .
H36C H 0.577131 0.361330 0.173521 0.144 Uiso 1 1 calc R U . . .
C37 C 0.5349(7) 0.8099(13) 0.2845(8) 0.073(4) Uani 1 1 d . . . . .
H37A H 0.543496 0.748919 0.279951 0.109 Uiso 1 1 calc R U . . .
H37B H 0.493340 0.821698 0.252759 0.109 Uiso 1 1 calc R U . . .
H37C H 0.544444 0.819173 0.328623 0.109 Uiso 1 1 calc R U . . .
C38 C 0.5749(9) 0.8347(13) 0.1992(8) 0.074(4) Uani 1 1 d . . . . .
H38A H 0.590812 0.876548 0.182788 0.111 Uiso 1 1 calc R U . . .
H38B H 0.534339 0.821374 0.164638 0.111 Uiso 1 1 calc R U . . .
H38C H 0.598006 0.780575 0.212774 0.111 Uiso 1 1 calc R U . . .
C39 C 0.5369(9) 0.9913(12) 0.2384(10) 0.077(4) Uani 1 1 d . . . . .
H39A H 0.542720 1.025998 0.274937 0.115 Uiso 1 1 calc R U . . .
H39B H 0.495178 0.979294 0.207682 0.115 Uiso 1 1 calc R U . . .
H39C H 0.551369 1.024294 0.216182 0.115 Uiso 1 1 calc R U . . .
C40 C 0.6669(12) 1.038(2) 0.2639(14) 0.125(9) Uani 1 1 d . . . . .
H40A H 0.698268 1.071462 0.265924 0.187 Uiso 1 1 calc R U . . .
H40B H 0.645402 1.004717 0.223184 0.187 Uiso 1 1 calc R U . . .
H40C H 0.640291 1.079047 0.265463 0.187 Uiso 1 1 calc R U . . .
C41 C 0.7401(18) 1.031(2) 0.4080(14) 0.167(13) Uani 1 1 d . . . . .
H41A H 0.768628 1.065982 0.405358 0.250 Uiso 1 1 calc R U . . .
H41B H 0.712800 1.071134 0.409216 0.250 Uiso 1 1 calc R U . . .
H41C H 0.760418 0.995632 0.447668 0.250 Uiso 1 1 calc R U . . .
C42 C 0.7531(19) 0.880(2) 0.334(2) 0.179(13) Uani 1 1 d . . . . .
H42A H 0.782579 0.914141 0.332905 0.268 Uiso 1 1 calc R U . . .
H42B H 0.772196 0.842979 0.373028 0.268 Uiso 1 1 calc R U . . .
H42C H 0.731546 0.843108 0.295130 0.268 Uiso 1 1 calc R U . . .
C43 C 0.8382(10) 1.0313(14) 0.6287(11) 0.098(6) Uani 1 1 d . . . . .
H43A H 0.863974 1.050664 0.615561 0.147 Uiso 1 1 calc R U . . .
H43B H 0.826424 1.082129 0.643095 0.147 Uiso 1 1 calc R U . . .
H43C H 0.803442 1.003398 0.591602 0.147 Uiso 1 1 calc R U . . .
C44 C 0.9166(10) 1.0151(13) 0.7749(11) 0.093(6) Uani 1 1 d . . . . .
H44A H 0.888543 1.038237 0.783738 0.139 Uiso 1 1 calc R U . . .
H44B H 0.938623 1.063763 0.772758 0.139 Uiso 1 1 calc R U . . .
H44C H 0.943481 0.974772 0.809892 0.139 Uiso 1 1 calc R U . . .
C45 C 0.9349(9) 0.8948(15) 0.6924(12) 0.091(5) Uani 1 1 d . . . . .
H45A H 0.951682 0.848611 0.725684 0.137 Uiso 1 1 calc R U . . .
H45B H 0.965457 0.936554 0.701246 0.137 Uiso 1 1 calc R U . . .
H45C H 0.918202 0.868314 0.649391 0.137 Uiso 1 1 calc R U . . .
C46 C 0.8481(17) 0.905(2) 0.8272(14) 0.143(9) Uani 1 1 d . . . . .
H46A H 0.830883 0.878236 0.848648 0.215 Uiso 1 1 calc R U . . .
H46B H 0.828204 0.960699 0.806968 0.215 Uiso 1 1 calc R U . . .
H46C H 0.889634 0.916556 0.859548 0.215 Uiso 1 1 calc R U . . .
C47 C 0.9108(8) 0.7693(16) 0.8102(11) 0.084(5) Uani 1 1 d . . . . .
H47A H 0.912862 0.726173 0.782171 0.125 Uiso 1 1 calc R U . . .
H47B H 0.914034 0.739161 0.847052 0.125 Uiso 1 1 calc R U . . .
H47C H 0.942767 0.811555 0.826386 0.125 Uiso 1 1 calc R U . . .
C48 C 0.7808(8) 0.7535(18) 0.7427(10) 0.098(7) Uani 1 1 d . . . . .
H48A H 0.743405 0.784370 0.716241 0.146 Uiso 1 1 calc R U . . .
H48B H 0.785770 0.732552 0.782949 0.146 Uiso 1 1 calc R U . . .
H48C H 0.781274 0.703434 0.718162 0.146 Uiso 1 1 calc R U . . .
B1 B 0.8584(7) 0.4467(10) 0.5186(11) 0.050(3) Uani 1 1 d . . . . .
B2 B 0.6057(7) 0.8256(10) 0.5178(10) 0.050(3) Uani 1 1 d . . . . .
B3 B 0.7842(7) 0.4307(11) 0.6248(8) 0.043(3) Uani 1 1 d D . . . .
H3D H 0.759(4) 0.396(3) 0.5836(12) 0.065 Uiso 1 1 d D U . . .
H3E H 0.8130(13) 0.454(6) 0.616(3) 0.065 Uiso 1 1 d D U . . .
H3F H 0.759(4) 0.484(4) 0.614(3) 0.065 Uiso 1 1 d D U . . .
B4 B 0.6714(7) 0.4327(15) 0.3949(9) 0.054(4) Uani 1 1 d D . . . .
H4D H 0.681(4) 0.402(4) 0.4356(14) 0.081 Uiso 1 1 d D U . . .
H4E H 0.661(3) 0.492(4) 0.403(3) 0.081 Uiso 1 1 d D U . . .
H4F H 0.7126(17) 0.445(7) 0.410(3) 0.081 Uiso 1 1 d D U . . .
B5 B 0.6702(9) 0.8418(18) 0.3985(9) 0.058(4) Uani 1 1 d D . . . .
H5D H 0.703(4) 0.870(4) 0.4396(14) 0.087 Uiso 1 1 d D U . . .
H5E H 0.687(5) 0.781(4) 0.405(3) 0.087 Uiso 1 1 d D U . . .
H5F H 0.6430(18) 0.829(7) 0.413(3) 0.087 Uiso 1 1 d D U . . .
B6 B 0.7876(7) 0.8356(15) 0.6305(9) 0.049(3) Uani 1 1 d D . . . .
H6D H 0.799(2) 0.783(5) 0.616(3) 0.073 Uiso 1 1 d D U . . .
H6E H 0.771(4) 0.870(3) 0.5892(13) 0.073 Uiso 1 1 d D U . . .
H6F H 0.749(2) 0.811(7) 0.619(3) 0.073 Uiso 1 1 d D U . . .
C49 C 0.4556(8) 0.4157(15) 0.5131(9) 0.103(4) Uani 1 1 d D . . . .
C50 C 0.5028(8) 0.3757(15) 0.5664(9) 0.098(5) Uani 1 1 d D . . . .
H50 H 0.515712 0.392287 0.609417 0.118 Uiso 1 1 calc R U . . .
C51 C 0.5309(11) 0.3101(16) 0.5548(11) 0.104(5) Uani 1 1 d D . . . .
H51 H 0.562417 0.280464 0.591431 0.125 Uiso 1 1 calc R U . . .
C52 C 0.5160(11) 0.285(2) 0.4934(9) 0.125(8) Uani 1 1 d D . . . .
H52 H 0.535081 0.238883 0.486340 0.150 Uiso 1 1 calc R U . . .
C53 C 0.4707(11) 0.3331(19) 0.4436(12) 0.124(7) Uani 1 1 d D . . . .
H53 H 0.459441 0.319615 0.400583 0.149 Uiso 1 1 calc R U . . .
C54 C 0.4400(12) 0.399(2) 0.4501(11) 0.133(9) Uani 1 1 d D . . . .
H54 H 0.410089 0.431304 0.413770 0.160 Uiso 1 1 calc R U . . .
C55 C 0.4249(12) 0.4795(15) 0.5226(18) 0.115(6) Uani 1 1 d . . . . .
H55A H 0.448379 0.533192 0.539560 0.173 Uiso 1 1 calc R U . . .
H55B H 0.416565 0.457961 0.553928 0.173 Uiso 1 1 calc R U . . .
H55C H 0.388180 0.492351 0.481085 0.173 Uiso 1 1 calc R U . . .
C24 C 0.6668(7) 0.9905(13) 0.6020(9) 0.075(4) Uani 1 1 d . . . . .
H24A H 0.669157 0.941239 0.628891 0.112 Uiso 1 1 calc R U . . .
H24B H 0.655592 1.043905 0.614639 0.112 Uiso 1 1 calc R U . . .
H24C H 0.704807 0.999375 0.608569 0.112 Uiso 1 1 calc R U . . .
C23 C 0.6343(12) 1.0399(13) 0.4957(14) 0.100(6) Uani 1 1 d . . . . .
H23A H 0.674171 1.031743 0.507273 0.149 Uiso 1 1 calc R U . . .
H23B H 0.630577 1.098422 0.509532 0.149 Uiso 1 1 calc R U . . .
H23C H 0.606803 1.034283 0.448467 0.149 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
La1 O1 2.407(8) . ?
La1 O2 2.395(8) . ?
La1 O3 2.555(9) . ?
La1 O5 2.898(8) . ?
La1 H3D 2.36(3) . ?
La1 H3E 2.36(3) . ?
La1 H3F 2.36(3) . ?
La1 H4D 2.36(3) . ?
La1 H4E 2.36(3) . ?
La1 H4F 2.36(3) . ?
La2 O1 2.372(8) . ?
La2 O2 2.410(8) . ?
La2 O6 2.560(10) . ?
La2 O8 2.841(8) . ?
La2 B2 3.180(14) . ?
La2 H5D 2.36(3) . ?
La2 H5E 2.36(3) . ?
La2 H5F 2.36(3) . ?
La2 H6D 2.36(3) . ?
La2 H6E 2.36(3) . ?
La2 H6F 2.36(3) . ?
Si1 N1 1.700(18) . ?
Si1 C25 1.89(3) . ?
Si1 C26 1.80(3) . ?
Si1 C27 1.93(3) . ?
Si2 N1 1.756(19) . ?
Si2 C28 1.88(3) . ?
Si2 C29 1.95(3) . ?
Si2 C30 1.80(3) . ?
Si3 N2 1.68(2) . ?
Si3 C31 1.84(3) . ?
Si3 C32 1.95(4) . ?
Si3 C33 1.85(3) . ?
Si4 N2 1.79(2) . ?
Si4 C34 2.05(3) . ?
Si4 C35 1.84(2) . ?
Si4 C36 1.857(19) . ?
Si5 N3 1.738(14) . ?
Si5 C37 1.816(18) . ?
Si5 C38 1.860(18) . ?
Si5 C39 1.899(19) . ?
Si6 N3 1.725(15) . ?
Si6 C40 1.91(2) . ?
Si6 C41 1.84(3) . ?
Si6 C42 1.93(3) . ?
Si7 N4 1.705(15) . ?
Si7 C43 1.793(19) . ?
Si7 C44 1.90(2) . ?
Si7 C45 1.88(2) . ?
Si8 N4 1.740(17) . ?
Si8 C46 1.89(2) . ?
Si8 C47 1.859(18) . ?
Si8 C48 1.82(2) . ?
O1 C1 1.555(15) . ?
O2 C13 1.503(15) . ?
O3 C2 1.513(18) . ?
O3 B1 1.342(17) . ?
O4 C7 1.48(2) . ?
O4 B1 1.317(17) . ?
O5 C8 1.476(17) . ?
O5 B1 1.354(18) . ?
O6 C14 1.473(18) . ?
O6 B2 1.347(17) . ?
O7 C19 1.391(19) . ?
O7 B2 1.362(16) . ?
O8 C20 1.465(16) . ?
O8 B2 1.336(17) . ?
N1 B3 1.51(2) . ?
N2 B4 1.53(2) . ?
N3 B5 1.51(3) . ?
N4 B6 1.49(2) . ?
C1 C2 1.46(2) . ?
C1 C3 1.619(17) . ?
C1 C4 1.547(18) . ?
C2 C5 1.539(16) . ?
C2 C6 1.66(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.56(3) . ?
C7 C9 1.49(2) . ?
C7 C10 1.53(2) . ?
C8 C11 1.55(2) . ?
C8 C12 1.43(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.559(19) . ?
C13 C15 1.52(2) . ?
C13 C16 1.57(2) . ?
C14 C17 1.68(2) . ?
C14 C18 1.555(18) . ?
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 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.53(2) . ?
C19 C21 1.61(4) . ?
C19 C22 1.45(3) . ?
C20 C24 1.54(2) . ?
C20 C23 1.53(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
B3 H3D 1.006(15) . ?
B3 H3E 1.003(15) . ?
B3 H3F 1.001(15) . ?
B4 H4D 1.006(13) . ?
B4 H4E 1.002(13) . ?
B4 H4F 1.003(13) . ?
B5 H5D 1.005(11) . ?
B5 H5E 1.006(11) . ?
B5 H5F 1.007(11) . ?
B6 H6D 1.001(15) . ?
B6 H6E 1.006(15) . ?
B6 H6F 1.004(15) . ?
C49 C50 1.374(13) . ?
C49 C54 1.390(13) . ?
C49 C55 1.39(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(14) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(14) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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 O3 62.8(3) . . ?
O1 La1 O5 110.9(3) . . ?
O1 La1 H3D 143.8(7) . . ?
O1 La1 H3E 108(2) . . ?
O1 La1 H3F 111(2) . . ?
O1 La1 H4D 136.0(8) . . ?
O1 La1 H4E 100(2) . . ?
O1 La1 H4F 105(3) . . ?
O2 La1 O1 69.9(2) . . ?
O2 La1 O3 132.4(3) . . ?
O2 La1 O5 178.7(4) . . ?
O2 La1 H3D 108(2) . . ?
O2 La1 H3E 113(2) . . ?
O2 La1 H3F 78.6(7) . . ?
O2 La1 H4D 104(3) . . ?
O2 La1 H4E 79.8(12) . . ?
O2 La1 H4F 116(2) . . ?
O3 La1 O5 48.2(3) . . ?
O3 La1 H3D 108(2) . . ?
O3 La1 H3E 79.2(7) . . ?
O3 La1 H3F 114(2) . . ?
O3 La1 H4D 112(3) . . ?
O3 La1 H4E 112(3) . . ?
O3 La1 H4F 80.6(6) . . ?
O5 La1 H3D 71(2) . . ?
O5 La1 H3E 66(2) . . ?
O5 La1 H3F 100.1(7) . . ?
O5 La1 H4D 76(3) . . ?
O5 La1 H4E 101.1(11) . . ?
O5 La1 H4F 65(2) . . ?
H3D La1 H3E 37.7(7) . . ?
H3D La1 H3F 37.8(7) . . ?
H3D La1 H4D 80.2(9) . . ?
H3D La1 H4E 115(3) . . ?
H3D La1 H4F 108(3) . . ?
H3E La1 H3F 37.7(7) . . ?
H3E La1 H4D 114(3) . . ?
H3E La1 H4E 151(3) . . ?
H3E La1 H4F 127(3) . . ?
H3F La1 H4D 110(3) . . ?
H3F La1 H4E 133(4) . . ?
H3F La1 H4F 145(4) . . ?
H4D La1 H4E 37.6(10) . . ?
H4D La1 H4F 37.2(10) . . ?
H4E La1 H4F 37.5(10) . . ?
O1 La2 O2 70.2(2) . . ?
O1 La2 O6 131.8(3) . . ?
O1 La2 O8 176.8(4) . . ?
O1 La2 B2 156.0(3) . . ?
O1 La2 H5D 101(3) . . ?
O1 La2 H5E 77.0(13) . . ?
O1 La2 H5F 114(2) . . ?
O1 La2 H6D 81.5(8) . . ?
O1 La2 H6E 110(3) . . ?
O1 La2 H6F 115(3) . . ?
O2 La2 O6 61.7(3) . . ?
O2 La2 O8 110.7(2) . . ?
O2 La2 B2 85.9(3) . . ?
O2 La2 H5D 139.6(9) . . ?
O2 La2 H5E 103(2) . . ?
O2 La2 H5F 108(3) . . ?
O2 La2 H6D 108(3) . . ?
O2 La2 H6E 139.0(8) . . ?
O2 La2 H6F 104(2) . . ?
O6 La2 O8 49.0(3) . . ?
O6 La2 B2 24.2(3) . . ?
O6 La2 H5D 113(3) . . ?
O6 La2 H5E 111(3) . . ?
O6 La2 H5F 80.3(7) . . ?
O6 La2 H6D 114(3) . . ?
O6 La2 H6E 108(3) . . ?
O6 La2 H6F 80.4(8) . . ?
O8 La2 B2 24.8(3) . . ?
O8 La2 H5D 76(3) . . ?
O8 La2 H5E 99.7(12) . . ?
O8 La2 H5F 63(2) . . ?
O8 La2 H6D 101.0(7) . . ?
O8 La2 H6E 72(3) . . ?
O8 La2 H6F 68(3) . . ?
B2 La2 H5D 96(3) . . ?
B2 La2 H5E 108(2) . . ?
B2 La2 H5F 71.2(12) . . ?
B2 La2 H6D 108.4(16) . . ?
B2 La2 H6E 89(3) . . ?
B2 La2 H6F 71.6(17) . . ?
H5D La2 H5E 37.8(7) . . ?
H5D La2 H5F 37.7(7) . . ?
H5D La2 H6D 110(3) . . ?
H5D La2 H6E 81.3(11) . . ?
H5D La2 H6F 115(3) . . ?
H5E La2 H5F 37.6(7) . . ?
H5E La2 H6D 133(4) . . ?
H5E La2 H6E 117(3) . . ?
H5E La2 H6F 152(3) . . ?
H5F La2 H6D 144(4) . . ?
H5F La2 H6E 109(3) . . ?
H5F La2 H6F 128(4) . . ?
H6D La2 H6E 36.8(7) . . ?
H6D La2 H6F 36.8(7) . . ?
H6E La2 H6F 36.8(7) . . ?
N1 Si1 C25 104.6(15) . . ?
N1 Si1 C26 121.8(18) . . ?
N1 Si1 C27 107.5(9) . . ?
C25 Si1 C27 113.7(18) . . ?
C26 Si1 C25 127(2) . . ?
C26 Si1 C27 77.1(19) . . ?
N1 Si2 C28 113.0(11) . . ?
N1 Si2 C29 105.3(12) . . ?
N1 Si2 C30 114.3(14) . . ?
C28 Si2 C29 110.9(16) . . ?
C30 Si2 C28 104.2(19) . . ?
C30 Si2 C29 109.2(14) . . ?
N2 Si3 C31 106.8(12) . . ?
N2 Si3 C32 112.4(12) . . ?
N2 Si3 C33 123.1(17) . . ?
C31 Si3 C32 101.8(16) . . ?
C31 Si3 C33 107.7(18) . . ?
C33 Si3 C32 103(2) . . ?
N2 Si4 C34 116.7(10) . . ?
N2 Si4 C35 107.5(12) . . ?
N2 Si4 C36 106.5(11) . . ?
C35 Si4 C34 109.2(13) . . ?
C35 Si4 C36 109.6(12) . . ?
C36 Si4 C34 107.2(12) . . ?
N3 Si5 C37 112.5(7) . . ?
N3 Si5 C38 113.6(8) . . ?
N3 Si5 C39 113.0(9) . . ?
C37 Si5 C38 104.4(9) . . ?
C37 Si5 C39 107.8(10) . . ?
C38 Si5 C39 104.8(9) . . ?
N3 Si6 C40 114.0(10) . . ?
N3 Si6 C41 111.6(12) . . ?
N3 Si6 C42 107.8(12) . . ?
C40 Si6 C42 109.5(17) . . ?
C41 Si6 C40 104.1(15) . . ?
C41 Si6 C42 110(2) . . ?
N4 Si7 C43 112.9(9) . . ?
N4 Si7 C44 109.8(10) . . ?
N4 Si7 C45 108.5(9) . . ?
C43 Si7 C44 109.4(10) . . ?
C43 Si7 C45 111.6(13) . . ?
C45 Si7 C44 104.3(12) . . ?
N4 Si8 C46 116.1(12) . . ?
N4 Si8 C47 110.9(8) . . ?
N4 Si8 C48 112.7(8) . . ?
C47 Si8 C46 100.2(14) . . ?
C48 Si8 C46 106.4(15) . . ?
C48 Si8 C47 109.8(11) . . ?
La2 O1 La1 110.3(3) . . ?
C1 O1 La1 114.6(7) . . ?
C1 O1 La2 123.9(7) . . ?
La1 O2 La2 109.4(3) . . ?
C13 O2 La1 123.2(7) . . ?
C13 O2 La2 123.0(7) . . ?
C2 O3 La1 118.0(7) . . ?
B1 O3 La1 107.5(8) . . ?
B1 O3 C2 132.4(11) . . ?
B1 O4 C7 108.9(13) . . ?
C8 O5 La1 156.4(9) . . ?
B1 O5 La1 91.1(7) . . ?
B1 O5 C8 106.8(11) . . ?
C14 O6 La2 119.5(7) . . ?
B2 O6 La2 104.6(8) . . ?
B2 O6 C14 133.0(13) . . ?
B2 O7 C19 107.2(12) . . ?
C20 O8 La2 158.4(8) . . ?
B2 O8 La2 91.9(7) . . ?
B2 O8 C20 105.4(11) . . ?
Si1 N1 Si2 124.0(9) . . ?
B3 N1 Si1 119.0(13) . . ?
B3 N1 Si2 116.9(12) . . ?
Si3 N2 Si4 136.7(10) . . ?
B4 N2 Si3 113.7(15) . . ?
B4 N2 Si4 109.3(14) . . ?
Si6 N3 Si5 121.7(9) . . ?
B5 N3 Si5 120.5(12) . . ?
B5 N3 Si6 117.1(11) . . ?
Si7 N4 Si8 125.7(8) . . ?
B6 N4 Si7 116.7(13) . . ?
B6 N4 Si8 116.1(12) . . ?
O1 C1 C3 96.9(10) . . ?
C2 C1 O1 102.3(11) . . ?
C2 C1 C3 106.1(12) . . ?
C2 C1 C4 103.8(13) . . ?
C4 C1 O1 129.6(12) . . ?
C4 C1 C3 115.9(14) . . ?
O3 C2 C5 109.6(12) . . ?
O3 C2 C6 111.2(13) . . ?
C1 C2 O3 96.8(10) . . ?
C1 C2 C5 115.5(13) . . ?
C1 C2 C6 105.7(12) . . ?
C5 C2 C6 116.2(14) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 C8 100.2(11) . . ?
O4 C7 C9 89.5(19) . . ?
O4 C7 C10 123.1(18) . . ?
C9 C7 C8 108.5(19) . . ?
C9 C7 C10 99.9(19) . . ?
C10 C7 C8 128.0(19) . . ?
O5 C8 C7 101.2(12) . . ?
O5 C8 C11 104.0(13) . . ?
C11 C8 C7 114.2(17) . . ?
C12 C8 O5 112.8(16) . . ?
C12 C8 C7 114.5(19) . . ?
C12 C8 C11 109(2) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 C14 99.8(11) . . ?
O2 C13 C15 105.8(12) . . ?
O2 C13 C16 118.7(12) . . ?
C14 C13 C16 103.4(12) . . ?
C15 C13 C14 109.2(13) . . ?
C15 C13 C16 118.1(14) . . ?
O6 C14 C13 102.3(11) . . ?
O6 C14 C17 114.0(13) . . ?
O6 C14 C18 107.3(12) . . ?
C13 C14 C17 102.7(12) . . ?
C18 C14 C13 110.3(13) . . ?
C18 C14 C17 118.8(13) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 C20 105.7(12) . . ?
O7 C19 C21 101.8(18) . . ?
O7 C19 C22 110(2) . . ?
C20 C19 C21 104.2(19) . . ?
C22 C19 C20 116.6(16) . . ?
C22 C19 C21 117.1(18) . . ?
O8 C20 C19 102.4(11) . . ?
O8 C20 C24 107.2(12) . . ?
O8 C20 C23 103.7(14) . . ?
C19 C20 C24 113.1(17) . . ?
C19 C20 C23 127.1(17) . . ?
C23 C20 C24 101.8(17) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
Si3 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 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si5 C37 H37A 109.5 . . ?
Si5 C37 H37B 109.5 . . ?
Si5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si5 C38 H38A 109.5 . . ?
Si5 C38 H38B 109.5 . . ?
Si5 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si6 C40 H40A 109.5 . . ?
Si6 C40 H40B 109.5 . . ?
Si6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si6 C41 H41A 109.5 . . ?
Si6 C41 H41B 109.5 . . ?
Si6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si7 C44 H44A 109.5 . . ?
Si7 C44 H44B 109.5 . . ?
Si7 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si7 C45 H45A 109.5 . . ?
Si7 C45 H45B 109.5 . . ?
Si7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si8 C46 H46A 109.5 . . ?
Si8 C46 H46B 109.5 . . ?
Si8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si8 C47 H47A 109.5 . . ?
Si8 C47 H47B 109.5 . . ?
Si8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si8 C48 H48A 109.5 . . ?
Si8 C48 H48B 109.5 . . ?
Si8 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O3 B1 O5 113.0(12) . . ?
O4 B1 O3 133.4(14) . . ?
O4 B1 O5 113.6(13) . . ?
O6 B2 La2 51.2(7) . . ?
O6 B2 O7 130.8(13) . . ?
O7 B2 La2 177.2(14) . . ?
O8 B2 La2 63.2(6) . . ?
O8 B2 O6 114.2(12) . . ?
O8 B2 O7 114.6(12) . . ?
N1 B3 H3D 117(3) . . ?
N1 B3 H3E 121(2) . . ?
N1 B3 H3F 117(2) . . ?
H3D B3 H3E 99(3) . . ?
H3D B3 H3F 99(3) . . ?
H3E B3 H3F 99(3) . . ?
N2 B4 H4D 119(3) . . ?
N2 B4 H4E 119(3) . . ?
N2 B4 H4F 120(3) . . ?
H4D B4 H4E 99(4) . . ?
H4D B4 H4F 97(4) . . ?
H4E B4 H4F 99(4) . . ?
N3 B5 H5D 113(3) . . ?
N3 B5 H5E 124(3) . . ?
N3 B5 H5F 119(3) . . ?
H5D B5 H5E 99(3) . . ?
H5D B5 H5F 99(3) . . ?
H5E B5 H5F 98(3) . . ?
N4 B6 H6D 120(2) . . ?
N4 B6 H6E 119(3) . . ?
N4 B6 H6F 124(3) . . ?
H6D B6 H6E 96(3) . . ?
H6D B6 H6F 96(3) . . ?
H6E B6 H6F 96(3) . . ?
C50 C49 C54 122(2) . . ?
C50 C49 C55 119(2) . . ?
C54 C49 C55 119(2) . . ?
C49 C50 H50 121.3 . . ?
C49 C50 C51 117(2) . . ?
C51 C50 H50 121.3 . . ?
C50 C51 H51 117.8 . . ?
C50 C51 C52 124(3) . . ?
C52 C51 H51 117.8 . . ?
C51 C52 H52 123.3 . . ?
C53 C52 C51 113(3) . . ?
C53 C52 H52 123.3 . . ?
C52 C53 H53 116.8 . . ?
C52 C53 C54 126(3) . . ?
C54 C53 H53 116.8 . . ?
C49 C54 H54 122.0 . . ?
C53 C54 C49 116(2) . . ?
C53 C54 H54 122.0 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 C1 C2 65.6(12) . . . . ?
La1 O1 C1 C3 173.7(9) . . . . ?
La1 O1 C1 C4 -54.2(18) . . . . ?
La1 O2 C13 C14 150.4(10) . . . . ?
La1 O2 C13 C15 37.2(16) . . . . ?
La1 O2 C13 C16 -98.3(14) . . . . ?
La1 O3 C2 C1 50.1(13) . . . . ?
La1 O3 C2 C5 170.3(10) . . . . ?
La1 O3 C2 C6 -59.8(14) . . . . ?
La1 O3 B1 O4 -177(2) . . . . ?
La1 O3 B1 O5 5.2(19) . . . . ?
La1 O5 C8 C7 -164.3(18) . . . . ?
La1 O5 C8 C11 -46(3) . . . . ?
La1 O5 C8 C12 73(3) . . . . ?
La1 O5 B1 O3 -4.4(16) . . . . ?
La1 O5 B1 O4 177.5(18) . . . . ?
La2 O1 C1 C2 -154.4(10) . . . . ?
La2 O1 C1 C3 -46.2(13) . . . . ?
La2 O1 C1 C4 85.9(17) . . . . ?
La2 O2 C13 C14 -55.7(13) . . . . ?
La2 O2 C13 C15 -168.9(12) . . . . ?
La2 O2 C13 C16 55.6(16) . . . . ?
La2 O6 C14 C13 -46.5(15) . . . . ?
La2 O6 C14 C17 63.5(16) . . . . ?
La2 O6 C14 C18 -162.7(10) . . . . ?
La2 O6 B2 O7 177(2) . . . . ?
La2 O6 B2 O8 5(2) . . . . ?
La2 O8 C20 C19 -163(2) . . . . ?
La2 O8 C20 C24 -44(3) . . . . ?
La2 O8 C20 C23 63(3) . . . . ?
La2 O8 B2 O6 -4.4(18) . . . . ?
La2 O8 B2 O7 -178.1(18) . . . . ?
O1 C1 C2 O3 -67.6(11) . . . . ?
O1 C1 C2 C5 176.8(13) . . . . ?
O1 C1 C2 C6 46.8(13) . . . . ?
O2 C13 C14 O6 57.7(13) . . . . ?
O2 C13 C14 C17 -60.7(13) . . . . ?
O2 C13 C14 C18 171.7(11) . . . . ?
O4 C7 C8 O5 29.1(19) . . . . ?
O4 C7 C8 C11 -82.0(18) . . . . ?
O4 C7 C8 C12 151(2) . . . . ?
O7 C19 C20 O8 20(2) . . . . ?
O7 C19 C20 C24 -95(2) . . . . ?
O7 C19 C20 C23 138(2) . . . . ?
C2 O3 B1 O4 20(4) . . . . ?
C2 O3 B1 O5 -157.2(16) . . . . ?
C3 C1 C2 O3 -168.6(11) . . . . ?
C3 C1 C2 C5 75.8(18) . . . . ?
C3 C1 C2 C6 -54.2(14) . . . . ?
C4 C1 C2 O3 68.8(13) . . . . ?
C4 C1 C2 C5 -46.7(17) . . . . ?
C4 C1 C2 C6 -176.8(11) . . . . ?
C7 O4 B1 O3 -170(2) . . . . ?
C7 O4 B1 O5 8(3) . . . . ?
C8 O5 B1 O3 -168.8(15) . . . . ?
C8 O5 B1 O4 13(2) . . . . ?
C9 C7 C8 O5 122.0(18) . . . . ?
C9 C7 C8 C11 11(2) . . . . ?
C9 C7 C8 C12 -116(2) . . . . ?
C10 C7 C8 O5 -119(2) . . . . ?
C10 C7 C8 C11 130(2) . . . . ?
C10 C7 C8 C12 3(3) . . . . ?
C14 O6 B2 La2 160(3) . . . . ?
C14 O6 B2 O7 -23(4) . . . . ?
C14 O6 B2 O8 164.8(17) . . . . ?
C15 C13 C14 O6 168.4(12) . . . . ?
C15 C13 C14 C17 49.9(15) . . . . ?
C15 C13 C14 C18 -77.7(16) . . . . ?
C16 C13 C14 O6 -65.2(14) . . . . ?
C16 C13 C14 C17 176.4(11) . . . . ?
C16 C13 C14 C18 48.8(15) . . . . ?
C19 O7 B2 O6 -174(2) . . . . ?
C19 O7 B2 O8 -2(3) . . . . ?
C20 O8 B2 La2 -167.0(11) . . . . ?
C20 O8 B2 O6 -171.4(15) . . . . ?
C20 O8 B2 O7 15(2) . . . . ?
C21 C19 C20 O8 -86.8(15) . . . . ?
C21 C19 C20 C24 158.1(15) . . . . ?
C21 C19 C20 C23 31(2) . . . . ?
C22 C19 C20 O8 143(2) . . . . ?
C22 C19 C20 C24 27(3) . . . . ?
C22 C19 C20 C23 -99(3) . . . . ?
C25 Si1 N1 Si2 90.6(19) . . . . ?
C25 Si1 N1 B3 -94(2) . . . . ?
C26 Si1 N1 Si2 -63(2) . . . . ?
C26 Si1 N1 B3 113(2) . . . . ?
C27 Si1 N1 Si2 -148.3(16) . . . . ?
C27 Si1 N1 B3 27.3(19) . . . . ?
C28 Si2 N1 Si1 -164.8(18) . . . . ?
C28 Si2 N1 B3 20(2) . . . . ?
C29 Si2 N1 Si1 -43.6(16) . . . . ?
C29 Si2 N1 B3 140.8(16) . . . . ?
C30 Si2 N1 Si1 76.3(17) . . . . ?
C30 Si2 N1 B3 -99.3(17) . . . . ?
C31 Si3 N2 Si4 121.0(19) . . . . ?
C31 Si3 N2 B4 -64.7(19) . . . . ?
C32 Si3 N2 Si4 -128.2(18) . . . . ?
C32 Si3 N2 B4 46.1(18) . . . . ?
C33 Si3 N2 Si4 -4(3) . . . . ?
C33 Si3 N2 B4 170(2) . . . . ?
C34 Si4 N2 Si3 127.2(17) . . . . ?
C34 Si4 N2 B4 -47.3(16) . . . . ?
C35 Si4 N2 Si3 -109.8(18) . . . . ?
C35 Si4 N2 B4 75.7(16) . . . . ?
C36 Si4 N2 Si3 8(2) . . . . ?
C36 Si4 N2 B4 -166.9(13) . . . . ?
C37 Si5 N3 Si6 176.9(11) . . . . ?
C37 Si5 N3 B5 6.9(19) . . . . ?
C38 Si5 N3 Si6 58.5(14) . . . . ?
C38 Si5 N3 B5 -111.5(16) . . . . ?
C39 Si5 N3 Si6 -60.8(14) . . . . ?
C39 Si5 N3 B5 129.2(16) . . . . ?
C40 Si6 N3 Si5 17.6(19) . . . . ?
C40 Si6 N3 B5 -172.0(19) . . . . ?
C41 Si6 N3 Si5 135.2(18) . . . . ?
C41 Si6 N3 B5 -54(2) . . . . ?
C42 Si6 N3 Si5 -104.3(19) . . . . ?
C42 Si6 N3 B5 66(2) . . . . ?
C43 Si7 N4 Si8 -147.9(14) . . . . ?
C43 Si7 N4 B6 46.5(18) . . . . ?
C44 Si7 N4 Si8 -25.5(15) . . . . ?
C44 Si7 N4 B6 168.9(14) . . . . ?
C45 Si7 N4 Si8 87.9(14) . . . . ?
C45 Si7 N4 B6 -77.6(15) . . . . ?
C46 Si8 N4 Si7 54.6(19) . . . . ?
C46 Si8 N4 B6 -139.7(17) . . . . ?
C47 Si8 N4 Si7 -58.8(16) . . . . ?
C47 Si8 N4 B6 106.9(14) . . . . ?
C48 Si8 N4 Si7 177.7(13) . . . . ?
C48 Si8 N4 B6 -16.7(18) . . . . ?
B1 O3 C2 C1 -149.0(18) . . . . ?
B1 O3 C2 C5 -29(3) . . . . ?
B1 O3 C2 C6 101(2) . . . . ?
B1 O4 C7 C8 -23(2) . . . . ?
B1 O4 C7 C9 -132(2) . . . . ?
B1 O4 C7 C10 126(2) . . . . ?
B1 O5 C8 C7 -26.4(19) . . . . ?
B1 O5 C8 C11 92.3(18) . . . . ?
B1 O5 C8 C12 -149(2) . . . . ?
B2 O6 C14 C13 156.1(19) . . . . ?
B2 O6 C14 C17 -94(2) . . . . ?
B2 O6 C14 C18 40(3) . . . . ?
B2 O7 C19 C20 -12(3) . . . . ?
B2 O7 C19 C21 97(2) . . . . ?
B2 O7 C19 C22 -139(2) . . . . ?
B2 O8 C20 C19 -20.6(19) . . . . ?
B2 O8 C20 C24 98.6(17) . . . . ?
B2 O8 C20 C23 -154.2(16) . . . . ?
C49 C50 C51 C52 3(4) . . . . ?
C50 C49 C54 C53 7(4) . . . . ?
C50 C51 C52 C53 2(4) . . . . ?
C51 C52 C53 C54 -2(5) . . . . ?
C52 C53 C54 C49 -2(5) . . . . ?
C54 C49 C50 C51 -7(4) . . . . ?
C55 C49 C50 C51 178(2) . . . . ?
C55 C49 C54 C53 -178(2) . . . . ?

_olex2_date_sample_data_collection 2021-10-25
_olex2_date_sample_submission    2021-10-25
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_original_sample_id cx2506a
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.173
_oxdiff_exptl_absorpt_empirical_full_min 0.865
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5180(16)
2 0.4820(16)

