# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_8-La
_database_code_depnum_ccdc_archive 'CCDC 1518458'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H74 B2 La2 N4 Si2'
_chemical_formula_weight         1182.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.6713(16)
_cell_length_b                   19.773(2)
_cell_length_c                   23.209(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.069(2)
_cell_angle_gamma                90
_cell_volume                     5640.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3817
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      23.91

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             2408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.576
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55824
_diffrn_reflns_av_unetI/netI     0.1284
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.371
_diffrn_reflns_theta_max         30.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17225
_reflns_number_gt                9607
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17225
_refine_ls_number_parameters     628
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La -0.00687(2) 0.61161(2) 0.32023(2) 0.02417(7) Uani 1 1 d . . . . .
La2 La 0.14470(2) 0.55996(2) 0.19416(2) 0.02257(7) Uani 1 1 d . . . . .
N1 N 0.1603(4) 0.6559(2) 0.04141(18) 0.0333(10) Uani 1 1 d . . . . .
N2 N 0.1309(4) 0.6914(3) 0.4842(2) 0.0576(11) Uani 1 1 d . U . . .
N3 N 0.0736(5) 0.7067(2) 0.2778(2) 0.0542(12) Uani 1 1 d . U . . .
N4 N 0.2240(4) 0.6654(3) 0.24788(18) 0.0397(11) Uani 1 1 d . . . . .
Si1 Si -0.20403(10) 0.55195(7) 0.15928(6) 0.0240(3) Uani 1 1 d . . . . .
Si2 Si 0.18458(12) 0.43372(7) 0.33757(6) 0.0294(3) Uani 1 1 d . . . . .
B1 B 0.0846(5) 0.6307(3) 0.0728(2) 0.0238(12) Uani 1 1 d . . . . .
B2 B 0.1346(5) 0.6349(3) 0.4465(3) 0.0313(14) Uani 1 1 d . . . . .
C1 C -0.2044(4) 0.5797(2) 0.2356(2) 0.0230(10) Uani 1 1 d . . . . .
C2 C -0.2041(4) 0.5385(2) 0.2871(2) 0.0246(10) Uani 1 1 d . . . . .
C3 C -0.1898(4) 0.4674(3) 0.2979(2) 0.0305(11) Uani 1 1 d . . . . .
H3 H -0.1790 0.4382 0.2674 0.037 Uiso 1 1 calc R U . . .
C4 C -0.1918(4) 0.4415(3) 0.3524(2) 0.0387(13) Uani 1 1 d . . . . .
H4 H -0.1835 0.3941 0.3587 0.046 Uiso 1 1 calc R U . . .
C5 C -0.2059(4) 0.4826(3) 0.3994(3) 0.0428(15) Uani 1 1 d . . . . .
H5 H -0.2063 0.4631 0.4367 0.051 Uiso 1 1 calc R U . . .
C6 C -0.2189(4) 0.5514(3) 0.3909(2) 0.0369(13) Uani 1 1 d . . . . .
H6 H -0.2283 0.5794 0.4225 0.044 Uiso 1 1 calc R U . . .
C7 C -0.2184(4) 0.5802(3) 0.3358(2) 0.0287(11) Uani 1 1 d . . . . .
C8 C -0.2367(4) 0.6478(3) 0.3136(2) 0.0326(12) Uani 1 1 d . . . . .
C9 C -0.2635(5) 0.7073(3) 0.3403(3) 0.0479(16) Uani 1 1 d . . . . .
H9 H -0.2640 0.7077 0.3812 0.057 Uiso 1 1 calc R U . . .
C10 C -0.2887(5) 0.7647(3) 0.3065(3) 0.0569(19) Uani 1 1 d . . . . .
H10 H -0.3086 0.8048 0.3238 0.068 Uiso 1 1 calc R U . . .
C11 C -0.2852(4) 0.7645(3) 0.2469(3) 0.0487(17) Uani 1 1 d . . . . .
H11 H -0.3026 0.8048 0.2244 0.058 Uiso 1 1 calc R U . . .
C12 C -0.2574(4) 0.7078(3) 0.2198(3) 0.0402(14) Uani 1 1 d . . . . .
H12 H -0.2550 0.7094 0.1792 0.048 Uiso 1 1 calc R U . . .
C13 C -0.2322(4) 0.6466(2) 0.2526(2) 0.0276(11) Uani 1 1 d . . . . .
C14 C -0.2227(4) 0.4581(2) 0.1504(2) 0.0339(12) Uani 1 1 d . . . . .
H14A H -0.1575 0.4351 0.1735 0.051 Uiso 1 1 calc R U . . .
H14B H -0.2343 0.4461 0.1084 0.051 Uiso 1 1 calc R U . . .
H14C H -0.2859 0.4442 0.1648 0.051 Uiso 1 1 calc R U . . .
C15 C -0.3246(4) 0.5890(3) 0.1051(2) 0.0431(14) Uani 1 1 d . . . . .
H15A H -0.3903 0.5811 0.1193 0.065 Uiso 1 1 calc R U . . .
H15B H -0.3327 0.5674 0.0662 0.065 Uiso 1 1 calc R U . . .
H15C H -0.3137 0.6377 0.1015 0.065 Uiso 1 1 calc R U . . .
C16 C -0.0803(4) 0.5775(2) 0.13351(19) 0.0242(10) Uani 1 1 d . . . . .
C17 C -0.0336(4) 0.5360(2) 0.0961(2) 0.0268(11) Uani 1 1 d . . . . .
H17A H -0.0607 0.4884 0.0891 0.032 Uiso 1 1 calc R U . . .
C18 C 0.0473(4) 0.5563(2) 0.06958(19) 0.0249(10) Uani 1 1 d . . . . .
H18A H 0.0755 0.5238 0.0438 0.030 Uiso 1 1 calc R U . . .
C19 C -0.0406(4) 0.6451(2) 0.14176(19) 0.0236(10) Uani 1 1 d . . . . .
H19A H -0.0700 0.6749 0.1690 0.028 Uiso 1 1 calc R U . . .
C20 C 0.0382(4) 0.6717(2) 0.1167(2) 0.0250(10) Uani 1 1 d . . . . .
H20A H 0.0636 0.7192 0.1263 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1900(5) 0.7275(3) 0.0424(2) 0.0389(13) Uani 1 1 d . . . . .
H21A H 0.2679 0.7313 0.0424 0.047 Uiso 1 1 calc R U . . .
H21B H 0.1802 0.7481 0.0796 0.047 Uiso 1 1 calc R U . . .
C22 C 0.1237(6) 0.7664(3) -0.0096(2) 0.0562(18) Uani 1 1 d . . . . .
H22A H 0.1360 0.7479 -0.0465 0.084 Uiso 1 1 calc R U . . .
H22B H 0.1454 0.8141 -0.0060 0.084 Uiso 1 1 calc R U . . .
H22C H 0.0463 0.7627 -0.0101 0.084 Uiso 1 1 calc R U . . .
C23 C 0.2092(5) 0.6142(3) 0.0031(2) 0.0401(13) Uani 1 1 d . . . . .
H23A H 0.2227 0.6425 -0.0296 0.048 Uiso 1 1 calc R U . . .
H23B H 0.1573 0.5782 -0.0148 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3149(6) 0.5821(3) 0.0358(3) 0.0605(19) Uani 1 1 d . . . . .
H24A H 0.3668 0.6175 0.0535 0.091 Uiso 1 1 calc R U . . .
H24B H 0.3449 0.5554 0.0079 0.091 Uiso 1 1 calc R U . . .
H24C H 0.3016 0.5525 0.0672 0.091 Uiso 1 1 calc R U . . .
C25 C 0.2178(4) 0.4456(2) 0.2641(2) 0.0259(10) Uani 1 1 d . . . . .
C26 C 0.3205(4) 0.4702(2) 0.2551(2) 0.0228(10) Uani 1 1 d . . . . .
C27 C 0.4138(4) 0.4961(2) 0.2962(2) 0.0288(11) Uani 1 1 d . . . . .
H27 H 0.4125 0.5032 0.3365 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5054(4) 0.5107(3) 0.2773(2) 0.0343(13) Uani 1 1 d . . . . .
H28 H 0.5685 0.5259 0.3055 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5089(4) 0.5038(3) 0.2174(2) 0.0363(13) Uani 1 1 d . . . . .
H29 H 0.5726 0.5162 0.2052 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4200(4) 0.4791(2) 0.1768(2) 0.0302(11) Uani 1 1 d . . . . .
H30 H 0.4222 0.4737 0.1365 0.036 Uiso 1 1 calc R U . . .
C31 C 0.3254(4) 0.4619(2) 0.1951(2) 0.0242(10) Uani 1 1 d . . . . .
C32 C 0.2258(4) 0.4286(2) 0.1646(2) 0.0266(11) Uani 1 1 d . . . . .
C33 C 0.1906(4) 0.4041(2) 0.1056(2) 0.0322(12) Uani 1 1 d . . . . .
H33 H 0.2329 0.4114 0.0775 0.039 Uiso 1 1 calc R U . . .
C34 C 0.0945(5) 0.3699(3) 0.0902(3) 0.0438(15) Uani 1 1 d . . . . .
H34 H 0.0700 0.3527 0.0509 0.053 Uiso 1 1 calc R U . . .
C35 C 0.0315(5) 0.3596(3) 0.1309(3) 0.0394(14) Uani 1 1 d . . . . .
H35 H -0.0353 0.3358 0.1187 0.047 Uiso 1 1 calc R U . . .
C36 C 0.0631(4) 0.3827(2) 0.1876(2) 0.0321(12) Uani 1 1 d . . . . .
H36 H 0.0179 0.3755 0.2142 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1628(4) 0.4173(2) 0.2071(2) 0.0247(10) Uani 1 1 d . . . . .
C38 C 0.0714(5) 0.3723(3) 0.3341(3) 0.0466(16) Uani 1 1 d . . . . .
H38A H 0.0040 0.3908 0.3090 0.070 Uiso 1 1 calc R U . . .
H38B H 0.0619 0.3645 0.3742 0.070 Uiso 1 1 calc R U . . .
H38C H 0.0888 0.3295 0.3173 0.070 Uiso 1 1 calc R U . . .
C39 C 0.3054(5) 0.3955(3) 0.3889(3) 0.0521(17) Uani 1 1 d . . . . .
H39A H 0.3292 0.3559 0.3700 0.078 Uiso 1 1 calc R U . . .
H39B H 0.2863 0.3817 0.4257 0.078 Uiso 1 1 calc R U . . .
H39C H 0.3643 0.4288 0.3982 0.078 Uiso 1 1 calc R U . . .
C40 C 0.1521(4) 0.5140(2) 0.3729(2) 0.0254(10) Uani 1 1 d . . . . .
C41 C 0.0782(4) 0.5160(3) 0.4099(2) 0.0321(12) Uani 1 1 d . . . . .
H41A H 0.0340 0.4745 0.4119 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0625(4) 0.5715(3) 0.4432(2) 0.0321(12) Uani 1 1 d . . . . .
H42A H 0.0080 0.5690 0.4679 0.039 Uiso 1 1 calc R U . . .
C43 C 0.2152(4) 0.5740(2) 0.37141(19) 0.0259(11) Uani 1 1 d . . . . .
H43A H 0.2667 0.5741 0.3449 0.031 Uiso 1 1 calc R U . . .
C44 C 0.2074(4) 0.6324(2) 0.4029(2) 0.0258(11) Uani 1 1 d . . . . .
H44A H 0.2520 0.6728 0.3981 0.031 Uiso 1 1 calc R U . . .
C45 C 0.0616(5) 0.6922(4) 0.5263(3) 0.0641(12) Uani 1 1 d . U . . .
H45A H 0.0492 0.6452 0.5378 0.077 Uiso 1 1 calc R U . . .
H45B H 0.0993 0.7168 0.5626 0.077 Uiso 1 1 calc R U . . .
C46 C -0.0434(6) 0.7246(4) 0.5009(3) 0.0879(19) Uani 1 1 d . U . . .
H46A H -0.0314 0.7682 0.4834 0.132 Uiso 1 1 calc R U . . .
H46B H -0.0819 0.7319 0.5323 0.132 Uiso 1 1 calc R U . . .
H46C H -0.0872 0.6954 0.4701 0.132 Uiso 1 1 calc R U . . .
C47 C 0.2039(5) 0.7496(4) 0.4893(3) 0.0627(12) Uani 1 1 d . U . . .
H47A H 0.1672 0.7901 0.5003 0.075 Uiso 1 1 calc R U . . .
H47B H 0.2198 0.7584 0.4502 0.075 Uiso 1 1 calc R U . . .
C48 C 0.3106(6) 0.7380(4) 0.5357(3) 0.0824(18) Uani 1 1 d . U . . .
H48A H 0.2951 0.7280 0.5742 0.124 Uiso 1 1 calc R U . . .
H48B H 0.3557 0.7788 0.5392 0.124 Uiso 1 1 calc R U . . .
H48C H 0.3496 0.6999 0.5235 0.124 Uiso 1 1 calc R U . . .
C49 C 0.1688(5) 0.7140(3) 0.2657(2) 0.0417(15) Uani 1 1 d . . . . .
H49 H 0.2003 0.7579 0.2702 0.050 Uiso 1 1 calc R U . . .
C50 C 0.0150(7) 0.7693(3) 0.2871(3) 0.0662(12) Uani 1 1 d D U . . .
H50 H -0.0589 0.7498 0.2841 0.079 Uiso 1 1 calc R U . . .
C51 C -0.0112(6) 0.8159(3) 0.2349(3) 0.0588(15) Uani 1 1 d . U . . .
H51A H -0.0661 0.8487 0.2401 0.088 Uiso 1 1 calc R U . . .
H51B H -0.0396 0.7896 0.1986 0.088 Uiso 1 1 calc R U . . .
H51C H 0.0548 0.8399 0.2317 0.088 Uiso 1 1 calc R U . . .
C52 C 0.0361(7) 0.7957(3) 0.3458(3) 0.0797(18) Uani 1 1 d D U . . .
H52A H 0.0860 0.7733 0.3772 0.096 Uiso 1 1 calc R U . . .
H52B H 0.0003 0.8356 0.3536 0.096 Uiso 1 1 calc R U . . .
C53 C 0.3326(5) 0.6883(5) 0.2427(3) 0.085(3) Uani 1 1 d . . . . .
H53 H 0.3224 0.7381 0.2362 0.102 Uiso 1 1 calc R U . . .
C54 C 0.4162(5) 0.6844(3) 0.3019(3) 0.0520(17) Uani 1 1 d . . . . .
H54A H 0.4199 0.6380 0.3170 0.078 Uiso 1 1 calc R U . . .
H54B H 0.3950 0.7150 0.3304 0.078 Uiso 1 1 calc R U . . .
H54C H 0.4877 0.6978 0.2965 0.078 Uiso 1 1 calc R U . . .
C55 C 0.3626(6) 0.6673(5) 0.1929(3) 0.086(3) Uani 1 1 d . . . . .
H55A H 0.3775 0.6186 0.1955 0.130 Uiso 1 1 calc R U . . .
H55B H 0.4282 0.6917 0.1895 0.130 Uiso 1 1 calc R U . . .
H55C H 0.3035 0.6766 0.1578 0.130 Uiso 1 1 calc R U . . .
C57 C 0.4676(5) 0.5593(4) 0.4699(3) 0.0609(19) Uani 1 1 d . . . . .
H57 H 0.4449 0.6003 0.4492 0.073 Uiso 1 1 calc R U . . .
C58 C 0.5541(5) 0.5233(4) 0.4587(3) 0.0578(19) Uani 1 1 d . . . . .
H58 H 0.5913 0.5392 0.4304 0.069 Uiso 1 1 calc R U . . .
C56 C 0.4147(5) 0.5358(4) 0.5108(3) 0.065(2) Uani 1 1 d . . . . .
H56 H 0.3554 0.5608 0.5182 0.078 Uiso 1 1 calc R U . . .
H1M H 0.047(4) 0.550(2) 0.2556(19) 0.027(13) Uiso 1 1 d . . . . .


_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 N3 2.456(5) . ?
La1 C41 2.824(5) . ?
La1 C2 2.826(5) . ?
La1 C40 2.842(5) . ?
La1 C1 2.852(5) . ?
La1 C7 2.859(5) . ?
La1 C43 2.873(5) . ?
La1 C42 2.885(5) . ?
La1 C44 2.948(4) . ?
La1 C8 2.967(5) . ?
La1 C13 2.986(5) . ?
La1 B2 3.076(6) . ?
La1 H1M 2.16(4) . ?
La2 N4 2.511(5) . ?
La2 C25 2.806(4) . ?
La2 C17 2.829(5) . ?
La2 C37 2.839(5) . ?
La2 C18 2.855(4) . ?
La2 C16 2.877(5) . ?
La2 C19 2.905(4) . ?
La2 C26 2.929(4) . ?
La2 C32 2.936(4) . ?
La2 C20 2.958(4) . ?
La2 C31 2.997(5) . ?
La2 B1 3.070(5) . ?
La2 H1M 2.11(4) . ?
N1 B1 1.428(7) . ?
N1 C23 1.458(6) . ?
N1 C21 1.463(6) . ?
N2 B2 1.426(7) . ?
N2 C47 1.465(8) . ?
N2 C45 1.463(7) . ?
N3 C49 1.312(8) . ?
N3 C50 1.486(7) . ?
N4 C49 1.312(7) . ?
N4 C53 1.482(7) . ?
Si1 C1 1.855(5) . ?
Si1 C15 1.875(5) . ?
Si1 C14 1.875(5) . ?
Si1 C16 1.878(5) . ?
Si2 C39 1.856(6) . ?
Si2 C38 1.866(6) . ?
Si2 C25 1.867(5) . ?
Si2 C40 1.878(5) . ?
B1 C20 1.527(7) . ?
B1 C18 1.542(7) . ?
B2 C44 1.527(7) . ?
B2 C42 1.543(8) . ?
C1 C2 1.445(6) . ?
C1 C13 1.447(6) . ?
C2 C3 1.432(7) . ?
C2 C7 1.447(7) . ?
C3 C4 1.371(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.431(7) . ?
C8 C9 1.409(7) . ?
C8 C13 1.432(7) . ?
C9 C10 1.372(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.424(7) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C19 1.424(6) . ?
C16 C17 1.424(7) . ?
C17 C18 1.378(7) . ?
C17 H17A 1.0000 . ?
C18 H18A 1.0000 . ?
C19 C20 1.376(6) . ?
C19 H19A 1.0000 . ?
C20 H20A 1.0000 . ?
C21 C22 1.504(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.509(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.451(6) . ?
C25 C37 1.450(6) . ?
C26 C31 1.419(6) . ?
C26 C27 1.422(6) . ?
C27 C28 1.367(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.408(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.407(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.447(6) . ?
C32 C33 1.418(6) . ?
C32 C37 1.429(7) . ?
C33 C34 1.363(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.357(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.411(6) . ?
C36 H36 0.9500 . ?
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 C41 1.417(7) . ?
C40 C43 1.436(6) . ?
C41 C42 1.384(7) . ?
C41 H41A 1.0000 . ?
C42 H42A 1.0000 . ?
C43 C44 1.382(6) . ?
C43 H43A 1.0000 . ?
C44 H44A 1.0000 . ?
C45 C46 1.466(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.528(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C50 C52 1.423(7) . ?
C50 C51 1.492(8) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9500 . ?
C52 H52B 0.9500 . ?
C53 C55 1.367(9) . ?
C53 C54 1.519(8) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 C56 1.369(9) . ?
C57 C58 1.382(9) . ?
C57 H57 0.9500 . ?
C58 C56 1.374(9) 3_666 ?
C58 H58 0.9500 . ?
C56 C58 1.374(9) 3_666 ?
C56 H56 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 La1 C41 133.36(17) . . ?
N3 La1 C2 135.06(16) . . ?
C41 La1 C2 90.69(14) . . ?
N3 La1 C40 111.84(16) . . ?
C41 La1 C40 28.96(14) . . ?
C2 La1 C40 104.91(14) . . ?
N3 La1 C1 105.87(16) . . ?
C41 La1 C1 118.26(14) . . ?
C2 La1 C1 29.49(13) . . ?
C40 La1 C1 123.91(13) . . ?
N3 La1 C7 135.27(16) . . ?
C41 La1 C7 87.87(15) . . ?
C2 La1 C7 29.48(13) . . ?
C40 La1 C7 112.74(14) . . ?
C1 La1 C7 49.18(14) . . ?
N3 La1 C43 84.45(16) . . ?
C41 La1 C43 50.39(14) . . ?
C2 La1 C43 133.83(13) . . ?
C40 La1 C43 29.10(13) . . ?
C1 La1 C43 146.62(13) . . ?
C7 La1 C43 138.21(14) . . ?
N3 La1 C42 123.41(16) . . ?
C41 La1 C42 28.04(14) . . ?
C2 La1 C42 99.52(14) . . ?
C40 La1 C42 51.28(14) . . ?
C1 La1 C42 128.75(14) . . ?
C7 La1 C42 83.37(14) . . ?
C43 La1 C42 59.20(13) . . ?
N3 La1 C44 75.38(16) . . ?
C41 La1 C44 59.19(14) . . ?
C2 La1 C44 149.55(13) . . ?
C40 La1 C44 50.98(13) . . ?
C1 La1 C44 174.04(13) . . ?
C7 La1 C44 133.75(13) . . ?
C43 La1 C44 27.43(13) . . ?
C42 La1 C44 51.97(14) . . ?
N3 La1 C8 107.02(16) . . ?
C41 La1 C8 113.18(15) . . ?
C2 La1 C8 46.96(13) . . ?
C40 La1 C8 140.39(14) . . ?
C1 La1 C8 48.05(14) . . ?
C7 La1 C8 28.37(14) . . ?
C43 La1 C8 159.10(14) . . ?
C42 La1 C8 100.17(15) . . ?
C44 La1 C8 137.51(14) . . ?
N3 La1 C13 92.82(16) . . ?
C41 La1 C13 133.41(14) . . ?
C2 La1 C13 46.06(13) . . ?
C40 La1 C13 150.52(13) . . ?
C1 La1 C13 28.59(12) . . ?
C7 La1 C13 46.42(14) . . ?
C43 La1 C13 172.95(14) . . ?
C42 La1 C13 127.30(14) . . ?
C44 La1 C13 157.17(13) . . ?
C8 La1 C13 27.83(13) . . ?
N3 La1 B2 93.69(17) . . ?
C41 La1 B2 50.87(16) . . ?
C2 La1 B2 127.46(15) . . ?
C40 La1 B2 60.28(15) . . ?
C1 La1 B2 154.20(15) . . ?
C7 La1 B2 105.02(15) . . ?
C43 La1 B2 50.17(14) . . ?
C42 La1 B2 29.79(15) . . ?
C44 La1 B2 29.27(14) . . ?
C8 La1 B2 110.52(15) . . ?
C13 La1 B2 136.68(15) . . ?
N3 La1 H1M 85.3(12) . . ?
C41 La1 H1M 90.4(11) . . ?
C2 La1 H1M 86.2(12) . . ?
C40 La1 H1M 66.8(11) . . ?
C1 La1 H1M 76.9(12) . . ?
C7 La1 H1M 115.6(12) . . ?
C43 La1 H1M 72.4(12) . . ?
C42 La1 H1M 117.3(11) . . ?
C44 La1 H1M 97.5(12) . . ?
C8 La1 H1M 124.9(12) . . ?
C13 La1 H1M 100.9(12) . . ?
B2 La1 H1M 122.3(12) . . ?
N4 La2 C25 110.25(14) . . ?
N4 La2 C17 133.11(15) . . ?
C25 La2 C17 114.63(14) . . ?
N4 La2 C37 139.49(14) . . ?
C25 La2 C37 29.76(13) . . ?
C17 La2 C37 86.93(13) . . ?
N4 La2 C18 123.11(14) . . ?
C25 La2 C18 124.46(14) . . ?
C17 La2 C18 28.05(13) . . ?
C37 La2 C18 94.90(13) . . ?
N4 La2 C16 111.82(14) . . ?
C25 La2 C16 121.92(13) . . ?
C17 La2 C16 28.89(13) . . ?
C37 La2 C16 102.51(13) . . ?
C18 La2 C16 51.31(14) . . ?
N4 La2 C19 84.91(14) . . ?
C25 La2 C19 145.96(14) . . ?
C17 La2 C19 49.80(13) . . ?
C37 La2 C19 131.02(13) . . ?
C18 La2 C19 58.98(13) . . ?
C16 La2 C19 28.51(12) . . ?
N4 La2 C26 95.63(14) . . ?
C25 La2 C26 29.21(13) . . ?
C17 La2 C26 130.65(13) . . ?
C37 La2 C26 46.75(13) . . ?
C18 La2 C26 124.35(13) . . ?
C16 La2 C26 148.89(13) . . ?
C19 La2 C26 174.68(13) . . ?
N4 La2 C32 136.94(15) . . ?
C25 La2 C32 48.50(14) . . ?
C17 La2 C32 85.41(13) . . ?
C37 La2 C32 28.59(13) . . ?
C18 La2 C32 80.23(13) . . ?
C16 La2 C32 110.74(13) . . ?
C19 La2 C32 135.10(13) . . ?
C26 La2 C32 46.25(13) . . ?
N4 La2 C20 75.50(14) . . ?
C25 La2 C20 172.21(13) . . ?
C17 La2 C20 58.65(13) . . ?
C37 La2 C20 144.99(13) . . ?
C18 La2 C20 51.90(13) . . ?
C16 La2 C20 50.30(13) . . ?
C19 La2 C20 27.12(12) . . ?
C26 La2 C20 157.94(13) . . ?
C32 La2 C20 130.75(13) . . ?
N4 La2 C31 108.75(14) . . ?
C25 La2 C31 47.96(14) . . ?
C17 La2 C31 110.89(13) . . ?
C37 La2 C31 46.72(13) . . ?
C18 La2 C31 97.59(13) . . ?
C16 La2 C31 138.26(13) . . ?
C19 La2 C31 156.43(13) . . ?
C26 La2 C31 27.68(12) . . ?
C32 La2 C31 28.20(12) . . ?
C20 La2 C31 136.26(13) . . ?
N4 La2 B1 93.28(14) . . ?
C25 La2 B1 150.60(14) . . ?
C17 La2 B1 50.74(14) . . ?
C37 La2 B1 123.02(14) . . ?
C18 La2 B1 29.88(13) . . ?
C16 La2 B1 60.05(14) . . ?
C19 La2 B1 49.97(14) . . ?
C26 La2 B1 135.16(14) . . ?
C32 La2 B1 102.21(14) . . ?
C20 La2 B1 29.28(14) . . ?
C31 La2 B1 108.67(14) . . ?
N4 La2 H1M 88.1(12) . . ?
C25 La2 H1M 72.6(12) . . ?
C17 La2 H1M 92.6(12) . . ?
C37 La2 H1M 83.4(12) . . ?
C18 La2 H1M 120.2(12) . . ?
C16 La2 H1M 70.7(12) . . ?
C19 La2 H1M 77.8(12) . . ?
C26 La2 H1M 96.9(12) . . ?
C32 La2 H1M 112.0(12) . . ?
C20 La2 H1M 102.9(12) . . ?
C31 La2 H1M 120.6(12) . . ?
B1 La2 H1M 127.3(12) . . ?
B1 N1 C23 123.5(4) . . ?
B1 N1 C21 122.2(4) . . ?
C23 N1 C21 114.3(4) . . ?
B2 N2 C47 123.4(5) . . ?
B2 N2 C45 122.2(6) . . ?
C47 N2 C45 114.1(5) . . ?
C49 N3 C50 117.2(6) . . ?
C49 N3 La1 131.6(4) . . ?
C50 N3 La1 108.0(4) . . ?
C49 N4 C53 112.2(6) . . ?
C49 N4 La2 125.8(4) . . ?
C53 N4 La2 118.7(4) . . ?
C1 Si1 C15 109.5(2) . . ?
C1 Si1 C14 111.6(2) . . ?
C15 Si1 C14 104.6(3) . . ?
C1 Si1 C16 114.8(2) . . ?
C15 Si1 C16 106.8(2) . . ?
C14 Si1 C16 108.9(2) . . ?
C39 Si2 C38 105.6(3) . . ?
C39 Si2 C25 107.7(3) . . ?
C38 Si2 C25 112.6(2) . . ?
C39 Si2 C40 107.3(3) . . ?
C38 Si2 C40 108.7(2) . . ?
C25 Si2 C40 114.4(2) . . ?
N1 B1 C20 124.7(4) . . ?
N1 B1 C18 123.0(5) . . ?
C20 B1 C18 112.1(4) . . ?
N1 B1 La2 125.4(3) . . ?
C20 B1 La2 71.3(3) . . ?
C18 B1 La2 67.3(2) . . ?
N2 B2 C44 123.3(5) . . ?
N2 B2 C42 124.0(5) . . ?
C44 B2 C42 112.7(5) . . ?
N2 B2 La1 127.1(4) . . ?
C44 B2 La1 70.7(3) . . ?
C42 B2 La1 68.2(3) . . ?
C2 C1 C13 103.9(4) . . ?
C2 C1 Si1 128.5(4) . . ?
C13 C1 Si1 126.0(4) . . ?
C2 C1 La1 74.3(3) . . ?
C13 C1 La1 80.9(3) . . ?
Si1 C1 La1 121.2(2) . . ?
C3 C2 C1 132.4(5) . . ?
C3 C2 C7 117.1(4) . . ?
C1 C2 C7 110.5(4) . . ?
C3 C2 La1 112.9(3) . . ?
C1 C2 La1 76.2(3) . . ?
C7 C2 La1 76.5(3) . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 122.3(5) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 132.2(5) . . ?
C6 C7 C2 120.8(5) . . ?
C8 C7 C2 106.9(4) . . ?
C6 C7 La1 114.6(3) . . ?
C8 C7 La1 80.0(3) . . ?
C2 C7 La1 74.0(3) . . ?
C9 C8 C7 131.1(5) . . ?
C9 C8 C13 121.4(5) . . ?
C7 C8 C13 107.4(4) . . ?
C9 C8 La1 121.1(3) . . ?
C7 C8 La1 71.6(3) . . ?
C13 C8 La1 76.8(3) . . ?
C10 C9 C8 119.1(6) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 122.1(5) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 117.2(4) . . ?
C12 C13 C1 131.9(5) . . ?
C8 C13 C1 110.9(4) . . ?
C12 C13 La1 122.6(3) . . ?
C8 C13 La1 75.4(3) . . ?
C1 C13 La1 70.6(2) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C17 116.0(4) . . ?
C19 C16 Si1 120.3(4) . . ?
C17 C16 Si1 122.8(4) . . ?
C19 C16 La2 76.8(3) . . ?
C17 C16 La2 73.7(3) . . ?
Si1 C16 La2 128.0(2) . . ?
C18 C17 C16 124.7(5) . . ?
C18 C17 La2 77.0(3) . . ?
C16 C17 La2 77.4(3) . . ?
C18 C17 H17A 117.7 . . ?
C16 C17 H17A 117.7 . . ?
La2 C17 H17A 117.7 . . ?
C17 C18 B1 120.6(4) . . ?
C17 C18 La2 74.9(3) . . ?
B1 C18 La2 82.8(3) . . ?
C17 C18 H18A 119.5 . . ?
B1 C18 H18A 119.5 . . ?
La2 C18 H18A 119.5 . . ?
C20 C19 C16 124.7(5) . . ?
C20 C19 La2 78.6(3) . . ?
C16 C19 La2 74.6(3) . . ?
C20 C19 H19A 117.6 . . ?
C16 C19 H19A 117.6 . . ?
La2 C19 H19A 117.6 . . ?
C19 C20 B1 121.0(4) . . ?
C19 C20 La2 74.3(3) . . ?
B1 C20 La2 79.4(3) . . ?
C19 C20 H20A 119.5 . . ?
B1 C20 H20A 119.5 . . ?
La2 C20 H20A 119.5 . . ?
N1 C21 C22 113.0(4) . . ?
N1 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N1 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 112.8(5) . . ?
N1 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N1 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C37 104.2(4) . . ?
C26 C25 Si2 125.6(3) . . ?
C37 C25 Si2 128.3(4) . . ?
C26 C25 La2 80.1(3) . . ?
C37 C25 La2 76.4(3) . . ?
Si2 C25 La2 120.9(2) . . ?
C31 C26 C27 118.2(4) . . ?
C31 C26 C25 110.9(4) . . ?
C27 C26 C25 130.8(4) . . ?
C31 C26 La2 78.8(2) . . ?
C27 C26 La2 121.1(3) . . ?
C25 C26 La2 70.7(2) . . ?
C28 C27 C26 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 121.9(5) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C26 120.8(4) . . ?
C30 C31 C32 131.9(5) . . ?
C26 C31 C32 107.0(4) . . ?
C30 C31 La2 123.1(3) . . ?
C26 C31 La2 73.5(2) . . ?
C32 C31 La2 73.6(3) . . ?
C33 C32 C37 121.0(5) . . ?
C33 C32 C31 131.3(5) . . ?
C37 C32 C31 107.5(4) . . ?
C33 C32 La2 118.8(3) . . ?
C37 C32 La2 71.9(3) . . ?
C31 C32 La2 78.2(3) . . ?
C34 C33 C32 118.3(5) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 121.1(5) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 121.8(5) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C37 120.3(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 117.4(4) . . ?
C36 C37 C25 132.4(5) . . ?
C32 C37 C25 110.2(4) . . ?
C36 C37 La2 113.9(3) . . ?
C32 C37 La2 79.5(3) . . ?
C25 C37 La2 73.9(3) . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C43 116.5(4) . . ?
C41 C40 Si2 122.3(4) . . ?
C43 C40 Si2 120.4(4) . . ?
C41 C40 La1 74.8(3) . . ?
C43 C40 La1 76.7(3) . . ?
Si2 C40 La1 126.5(2) . . ?
C42 C41 C40 124.5(5) . . ?
C42 C41 La1 78.4(3) . . ?
C40 C41 La1 76.2(3) . . ?
C42 C41 H41A 117.8 . . ?
C40 C41 H41A 117.8 . . ?
La1 C41 H41A 117.8 . . ?
C41 C42 B2 120.6(5) . . ?
C41 C42 La1 73.5(3) . . ?
B2 C42 La1 82.0(3) . . ?
C41 C42 H42A 119.6 . . ?
B2 C42 H42A 119.6 . . ?
La1 C42 H42A 119.6 . . ?
C44 C43 C40 124.5(5) . . ?
C44 C43 La1 79.3(3) . . ?
C40 C43 La1 74.2(3) . . ?
C44 C43 H43A 117.8 . . ?
C40 C43 H43A 117.8 . . ?
La1 C43 H43A 117.8 . . ?
C43 C44 B2 120.7(5) . . ?
C43 C44 La1 73.3(3) . . ?
B2 C44 La1 80.0(3) . . ?
C43 C44 H44A 119.6 . . ?
B2 C44 H44A 119.6 . . ?
La1 C44 H44A 119.6 . . ?
C46 C45 N2 111.7(6) . . ?
C46 C45 H45A 109.3 . . ?
N2 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
N2 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C47 C48 111.8(6) . . ?
N2 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
N2 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C49 N4 125.0(5) . . ?
N3 C49 H49 117.5 . . ?
N4 C49 H49 117.5 . . ?
C52 C50 N3 117.4(5) . . ?
C52 C50 C51 120.3(6) . . ?
N3 C50 C51 114.7(5) . . ?
C52 C50 H50 99.3 . . ?
N3 C50 H50 99.3 . . ?
C51 C50 H50 99.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 120.0 . . ?
C50 C52 H52B 120.0 . . ?
H52A C52 H52B 120.0 . . ?
C55 C53 N4 115.5(6) . . ?
C55 C53 C54 118.3(7) . . ?
N4 C53 C54 111.6(5) . . ?
C55 C53 H53 102.9 . . ?
N4 C53 H53 102.9 . . ?
C54 C53 H53 102.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C57 C58 120.0(7) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C58 C57 118.8(6) 3_666 . ?
C56 C58 H58 120.6 3_666 . ?
C57 C58 H58 120.6 . . ?
C57 C56 C58 121.2(7) . 3_666 ?
C57 C56 H56 119.4 . . ?
C58 C56 H56 119.4 3_666 . ?

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
C23 N1 B1 C20 175.3(5) . . . . ?
C21 N1 B1 C20 -8.5(8) . . . . ?
C23 N1 B1 C18 0.3(8) . . . . ?
C21 N1 B1 C18 176.5(4) . . . . ?
C23 N1 B1 La2 84.5(5) . . . . ?
C21 N1 B1 La2 -99.3(5) . . . . ?
C47 N2 B2 C44 -6.2(9) . . . . ?
C45 N2 B2 C44 -179.0(5) . . . . ?
C47 N2 B2 C42 176.6(5) . . . . ?
C45 N2 B2 C42 3.7(9) . . . . ?
C47 N2 B2 La1 -96.3(6) . . . . ?
C45 N2 B2 La1 90.9(7) . . . . ?
C15 Si1 C1 C2 123.3(4) . . . . ?
C14 Si1 C1 C2 7.9(5) . . . . ?
C16 Si1 C1 C2 -116.6(4) . . . . ?
C15 Si1 C1 C13 -40.2(5) . . . . ?
C14 Si1 C1 C13 -155.5(4) . . . . ?
C16 Si1 C1 C13 79.9(4) . . . . ?
C15 Si1 C1 La1 -142.3(2) . . . . ?
C14 Si1 C1 La1 102.3(3) . . . . ?
C16 Si1 C1 La1 -22.3(3) . . . . ?
C13 C1 C2 C3 175.3(5) . . . . ?
Si1 C1 C2 C3 9.0(8) . . . . ?
La1 C1 C2 C3 -108.5(5) . . . . ?
C13 C1 C2 C7 -6.5(5) . . . . ?
Si1 C1 C2 C7 -172.8(3) . . . . ?
La1 C1 C2 C7 69.6(3) . . . . ?
C13 C1 C2 La1 -76.1(3) . . . . ?
Si1 C1 C2 La1 117.6(4) . . . . ?
C1 C2 C3 C4 179.1(5) . . . . ?
C7 C2 C3 C4 1.0(7) . . . . ?
La1 C2 C3 C4 87.1(5) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C5 C6 C7 C8 175.4(5) . . . . ?
C5 C6 C7 C2 -0.1(7) . . . . ?
C5 C6 C7 La1 -85.5(5) . . . . ?
C3 C2 C7 C6 -0.4(7) . . . . ?
C1 C2 C7 C6 -178.9(4) . . . . ?
La1 C2 C7 C6 -109.5(4) . . . . ?
C3 C2 C7 C8 -176.9(4) . . . . ?
C1 C2 C7 C8 4.6(5) . . . . ?
La1 C2 C7 C8 74.0(3) . . . . ?
C3 C2 C7 La1 109.0(4) . . . . ?
C1 C2 C7 La1 -69.4(3) . . . . ?
C6 C7 C8 C9 -1.4(9) . . . . ?
C2 C7 C8 C9 174.6(5) . . . . ?
La1 C7 C8 C9 -115.6(6) . . . . ?
C6 C7 C8 C13 -176.6(5) . . . . ?
C2 C7 C8 C13 -0.6(5) . . . . ?
La1 C7 C8 C13 69.2(3) . . . . ?
C6 C7 C8 La1 114.3(6) . . . . ?
C2 C7 C8 La1 -69.8(3) . . . . ?
C7 C8 C9 C10 -172.7(5) . . . . ?
C13 C8 C9 C10 1.9(8) . . . . ?
La1 C8 C9 C10 95.1(6) . . . . ?
C8 C9 C10 C11 -1.6(9) . . . . ?
C9 C10 C11 C12 0.3(9) . . . . ?
C10 C11 C12 C13 0.7(9) . . . . ?
C11 C12 C13 C8 -0.4(7) . . . . ?
C11 C12 C13 C1 177.6(5) . . . . ?
C11 C12 C13 La1 -89.9(6) . . . . ?
C9 C8 C13 C12 -0.9(7) . . . . ?
C7 C8 C13 C12 174.9(4) . . . . ?
La1 C8 C13 C12 -119.5(4) . . . . ?
C9 C8 C13 C1 -179.3(5) . . . . ?
C7 C8 C13 C1 -3.6(5) . . . . ?
La1 C8 C13 C1 62.1(3) . . . . ?
C9 C8 C13 La1 118.6(5) . . . . ?
C7 C8 C13 La1 -65.6(3) . . . . ?
C2 C1 C13 C12 -172.0(5) . . . . ?
Si1 C1 C13 C12 -5.2(8) . . . . ?
La1 C1 C13 C12 116.8(5) . . . . ?
C2 C1 C13 C8 6.1(5) . . . . ?
Si1 C1 C13 C8 172.9(3) . . . . ?
La1 C1 C13 C8 -65.1(3) . . . . ?
C2 C1 C13 La1 71.2(3) . . . . ?
Si1 C1 C13 La1 -122.1(4) . . . . ?
C1 Si1 C16 C19 -46.9(4) . . . . ?
C15 Si1 C16 C19 74.7(4) . . . . ?
C14 Si1 C16 C19 -172.9(3) . . . . ?
C1 Si1 C16 C17 144.7(4) . . . . ?
C15 Si1 C16 C17 -93.7(4) . . . . ?
C14 Si1 C16 C17 18.7(4) . . . . ?
C1 Si1 C16 La2 50.1(3) . . . . ?
C15 Si1 C16 La2 171.7(3) . . . . ?
C14 Si1 C16 La2 -75.8(3) . . . . ?
C19 C16 C17 C18 1.7(7) . . . . ?
Si1 C16 C17 C18 170.6(4) . . . . ?
La2 C16 C17 C18 -64.3(4) . . . . ?
C19 C16 C17 La2 66.0(4) . . . . ?
Si1 C16 C17 La2 -125.1(3) . . . . ?
C16 C17 C18 B1 -7.4(7) . . . . ?
La2 C17 C18 B1 -71.9(4) . . . . ?
C16 C17 C18 La2 64.5(4) . . . . ?
N1 B1 C18 C17 -173.7(5) . . . . ?
C20 B1 C18 C17 10.7(6) . . . . ?
La2 B1 C18 C17 67.7(4) . . . . ?
N1 B1 C18 La2 118.6(5) . . . . ?
C20 B1 C18 La2 -57.0(4) . . . . ?
C17 C16 C19 C20 -0.4(7) . . . . ?
Si1 C16 C19 C20 -169.5(4) . . . . ?
La2 C16 C19 C20 63.9(4) . . . . ?
C17 C16 C19 La2 -64.2(4) . . . . ?
Si1 C16 C19 La2 126.6(3) . . . . ?
C16 C19 C20 B1 4.9(7) . . . . ?
La2 C19 C20 B1 66.9(4) . . . . ?
C16 C19 C20 La2 -62.0(4) . . . . ?
N1 B1 C20 C19 175.0(4) . . . . ?
C18 B1 C20 C19 -9.5(6) . . . . ?
La2 B1 C20 C19 -64.3(4) . . . . ?
N1 B1 C20 La2 -120.7(5) . . . . ?
C18 B1 C20 La2 54.8(3) . . . . ?
B1 N1 C21 C22 -94.9(6) . . . . ?
C23 N1 C21 C22 81.6(6) . . . . ?
B1 N1 C23 C24 -90.4(6) . . . . ?
C21 N1 C23 C24 93.1(6) . . . . ?
C39 Si2 C25 C26 -41.9(5) . . . . ?
C38 Si2 C25 C26 -157.8(4) . . . . ?
C40 Si2 C25 C26 77.3(4) . . . . ?
C39 Si2 C25 C37 120.5(4) . . . . ?
C38 Si2 C25 C37 4.5(5) . . . . ?
C40 Si2 C25 C37 -120.3(4) . . . . ?
C39 Si2 C25 La2 -142.4(3) . . . . ?
C38 Si2 C25 La2 101.6(3) . . . . ?
C40 Si2 C25 La2 -23.2(3) . . . . ?
C37 C25 C26 C31 3.8(5) . . . . ?
Si2 C25 C26 C31 169.6(3) . . . . ?
La2 C25 C26 C31 -69.3(3) . . . . ?
C37 C25 C26 C27 -172.0(5) . . . . ?
Si2 C25 C26 C27 -6.2(7) . . . . ?
La2 C25 C26 C27 114.9(5) . . . . ?
C37 C25 C26 La2 73.1(3) . . . . ?
Si2 C25 C26 La2 -121.1(4) . . . . ?
C31 C26 C27 C28 -1.4(7) . . . . ?
C25 C26 C27 C28 174.2(5) . . . . ?
La2 C26 C27 C28 -95.2(5) . . . . ?
C26 C27 C28 C29 3.0(8) . . . . ?
C27 C28 C29 C30 -2.8(8) . . . . ?
C28 C29 C30 C31 1.0(8) . . . . ?
C29 C30 C31 C26 0.5(7) . . . . ?
C29 C30 C31 C32 -172.3(5) . . . . ?
C29 C30 C31 La2 90.2(5) . . . . ?
C27 C26 C31 C30 -0.3(7) . . . . ?
C25 C26 C31 C30 -176.8(4) . . . . ?
La2 C26 C31 C30 119.1(4) . . . . ?
C27 C26 C31 C32 174.0(4) . . . . ?
C25 C26 C31 C32 -2.4(5) . . . . ?
La2 C26 C31 C32 -66.5(3) . . . . ?
C27 C26 C31 La2 -119.5(4) . . . . ?
C25 C26 C31 La2 64.1(3) . . . . ?
C30 C31 C32 C33 -1.9(9) . . . . ?
C26 C31 C32 C33 -175.4(5) . . . . ?
La2 C31 C32 C33 118.1(5) . . . . ?
C30 C31 C32 C37 173.4(5) . . . . ?
C26 C31 C32 C37 -0.1(5) . . . . ?
La2 C31 C32 C37 -66.6(3) . . . . ?
C30 C31 C32 La2 -120.0(5) . . . . ?
C26 C31 C32 La2 66.5(3) . . . . ?
C37 C32 C33 C34 0.4(7) . . . . ?
C31 C32 C33 C34 175.2(5) . . . . ?
La2 C32 C33 C34 -84.9(5) . . . . ?
C32 C33 C34 C35 0.7(8) . . . . ?
C33 C34 C35 C36 -0.5(8) . . . . ?
C34 C35 C36 C37 -0.9(8) . . . . ?
C35 C36 C37 C32 1.9(7) . . . . ?
C35 C36 C37 C25 -178.2(5) . . . . ?
C35 C36 C37 La2 92.2(5) . . . . ?
C33 C32 C37 C36 -1.7(7) . . . . ?
C31 C32 C37 C36 -177.6(4) . . . . ?
La2 C32 C37 C36 111.6(4) . . . . ?
C33 C32 C37 C25 178.5(4) . . . . ?
C31 C32 C37 C25 2.6(5) . . . . ?
La2 C32 C37 C25 -68.3(3) . . . . ?
C33 C32 C37 La2 -113.2(4) . . . . ?
C31 C32 C37 La2 70.9(3) . . . . ?
C26 C25 C37 C36 176.3(5) . . . . ?
Si2 C25 C37 C36 11.0(8) . . . . ?
La2 C25 C37 C36 -107.8(5) . . . . ?
C26 C25 C37 C32 -3.9(5) . . . . ?
Si2 C25 C37 C32 -169.1(3) . . . . ?
La2 C25 C37 C32 72.0(3) . . . . ?
C26 C25 C37 La2 -75.9(3) . . . . ?
Si2 C25 C37 La2 118.9(4) . . . . ?
C39 Si2 C40 C41 -91.9(4) . . . . ?
C38 Si2 C40 C41 21.9(5) . . . . ?
C25 Si2 C40 C41 148.7(4) . . . . ?
C39 Si2 C40 C43 77.6(4) . . . . ?
C38 Si2 C40 C43 -168.6(4) . . . . ?
C25 Si2 C40 C43 -41.8(4) . . . . ?
C39 Si2 C40 La1 173.4(3) . . . . ?
C38 Si2 C40 La1 -72.8(3) . . . . ?
C25 Si2 C40 La1 54.0(3) . . . . ?
C43 C40 C41 C42 1.0(7) . . . . ?
Si2 C40 C41 C42 170.9(4) . . . . ?
La1 C40 C41 C42 -65.3(5) . . . . ?
C43 C40 C41 La1 66.3(4) . . . . ?
Si2 C40 C41 La1 -123.8(3) . . . . ?
C40 C41 C42 B2 -5.7(7) . . . . ?
La1 C41 C42 B2 -69.9(4) . . . . ?
C40 C41 C42 La1 64.2(4) . . . . ?
N2 B2 C42 C41 -173.6(5) . . . . ?
C44 B2 C42 C41 8.9(7) . . . . ?
La1 B2 C42 C41 65.4(4) . . . . ?
N2 B2 C42 La1 121.0(5) . . . . ?
C44 B2 C42 La1 -56.5(4) . . . . ?
C41 C40 C43 C44 -0.6(7) . . . . ?
Si2 C40 C43 C44 -170.7(4) . . . . ?
La1 C40 C43 C44 64.7(4) . . . . ?
C41 C40 C43 La1 -65.2(4) . . . . ?
Si2 C40 C43 La1 124.7(3) . . . . ?
C40 C43 C44 B2 4.8(7) . . . . ?
La1 C43 C44 B2 67.1(4) . . . . ?
C40 C43 C44 La1 -62.3(4) . . . . ?
N2 B2 C44 C43 174.0(5) . . . . ?
C42 B2 C44 C43 -8.5(7) . . . . ?
La1 B2 C44 C43 -63.6(4) . . . . ?
N2 B2 C44 La1 -122.4(5) . . . . ?
C42 B2 C44 La1 55.1(4) . . . . ?
B2 N2 C45 C46 -94.4(8) . . . . ?
C47 N2 C45 C46 92.1(8) . . . . ?
B2 N2 C47 C48 -86.7(7) . . . . ?
C45 N2 C47 C48 86.7(7) . . . . ?
C50 N3 C49 N4 -169.5(5) . . . . ?
La1 N3 C49 N4 33.5(9) . . . . ?
C53 N4 C49 N3 -175.2(6) . . . . ?
La2 N4 C49 N3 25.5(8) . . . . ?
C49 N3 C50 C52 -89.0(8) . . . . ?
La1 N3 C50 C52 73.0(8) . . . . ?
C49 N3 C50 C51 60.6(8) . . . . ?
La1 N3 C50 C51 -137.4(5) . . . . ?
C49 N4 C53 C55 -136.3(8) . . . . ?
La2 N4 C53 C55 24.6(10) . . . . ?
C49 N4 C53 C54 84.6(8) . . . . ?
La2 N4 C53 C54 -114.4(6) . . . . ?
C56 C57 C58 C56 0.0(11) . . . 3_666 ?
C58 C57 C56 C58 0.0(11) . . . 3_666 ?

_refine_diff_density_max         1.406
_refine_diff_density_min         -1.733
_refine_diff_density_rms         0.150

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_3-Nd
_database_code_depnum_ccdc_archive 'CCDC 1518451'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H37 B N Nd O Si'
_chemical_formula_weight         586.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Nd Nd -0.1943 3.0179 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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'
'-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                   17.2615(14)
_cell_length_b                   17.7040(14)
_cell_length_c                   19.0871(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.2710(10)
_cell_angle_gamma                90.00
_cell_volume                     5317.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.60

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5385
_exptl_absorpt_correction_T_max  0.6883
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26066
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         30.70
_reflns_number_total             8186
_reflns_number_gt                6899
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0489P)²+17.4829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8186
_refine_ls_number_parameters     305
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.927032(8) 0.187381(8) 0.801000(7) 0.01488(5) Uani 1 1 d . . .
N1 N 1.06917(18) 0.29545(16) 0.49982(16) 0.0266(5) Uani 1 1 d . . .
O1 O 0.86676(16) 0.31724(12) 0.77141(14) 0.0281(5) Uani 1 1 d . . .
Si1 Si 0.83746(5) 0.08259(4) 0.59451(4) 0.01683(14) Uani 1 1 d . . .
B1 B 1.0236(2) 0.24828(19) 0.53122(18) 0.0216(6) Uani 1 1 d . . .
C1 C 0.81815(16) 0.10175(15) 0.68179(14) 0.0161(4) Uani 1 1 d . . .
C2 C 0.75853(17) 0.15581(15) 0.68811(14) 0.0172(5) Uani 1 1 d . . .
C3 C 0.71041(18) 0.21452(17) 0.63784(15) 0.0217(5) Uani 1 1 d . . .
H3 H 0.7169 0.2246 0.5917 0.026 Uiso 1 1 calc R . .
C4 C 0.6546(2) 0.25643(18) 0.65646(18) 0.0275(6) Uani 1 1 d . . .
H4 H 0.6217 0.2945 0.6219 0.033 Uiso 1 1 calc R . .
C5 C 0.6447(2) 0.24453(19) 0.72544(19) 0.0292(6) Uani 1 1 d . . .
H5 H 0.6057 0.2746 0.7367 0.035 Uiso 1 1 calc R . .
C6 C 0.6912(2) 0.18978(18) 0.77662(18) 0.0253(6) Uani 1 1 d . . .
H6 H 0.6852 0.1825 0.8235 0.030 Uiso 1 1 calc R . .
C7 C 0.74815(17) 0.14434(16) 0.75862(15) 0.0192(5) Uani 1 1 d . . .
C8 C 0.79796(17) 0.07926(16) 0.79560(15) 0.0191(5) Uani 1 1 d . . .
C9 C 0.80543(19) 0.03891(17) 0.86202(16) 0.0227(5) Uani 1 1 d . . .
H9 H 0.7768 0.0560 0.8922 0.027 Uiso 1 1 calc R . .
C10 C 0.85437(19) -0.02504(18) 0.88240(17) 0.0248(6) Uani 1 1 d . . .
H10 H 0.8581 -0.0535 0.9258 0.030 Uiso 1 1 calc R . .
C11 C 0.89945(19) -0.04878(17) 0.83890(17) 0.0239(6) Uani 1 1 d . . .
H11 H 0.9344 -0.0924 0.8547 0.029 Uiso 1 1 calc R . .
C12 C 0.89407(18) -0.01028(16) 0.77423(16) 0.0211(5) Uani 1 1 d . . .
H12 H 0.9266 -0.0263 0.7471 0.025 Uiso 1 1 calc R . .
C13 C 0.83959(16) 0.05353(15) 0.74840(14) 0.0166(5) Uani 1 1 d . . .
C14 C 0.73362(19) 0.0956(2) 0.50770(16) 0.0265(6) Uani 1 1 d . . .
H14A H 0.6869 0.0760 0.5190 0.040 Uiso 1 1 calc R . .
H14B H 0.7357 0.0682 0.4639 0.040 Uiso 1 1 calc R . .
H14C H 0.7244 0.1495 0.4952 0.040 Uiso 1 1 calc R . .
C15 C 0.8675(2) -0.01857(16) 0.59123(17) 0.0245(6) Uani 1 1 d . . .
H15A H 0.9264 -0.0265 0.6281 0.037 Uiso 1 1 calc R . .
H15B H 0.8622 -0.0308 0.5394 0.037 Uiso 1 1 calc R . .
H15C H 0.8297 -0.0513 0.6045 0.037 Uiso 1 1 calc R . .
C16 C 0.91799(17) 0.14550(15) 0.58154(14) 0.0168(5) Uani 1 1 d . . .
C17 C 0.98239(17) 0.11666(16) 0.56020(15) 0.0191(5) Uani 1 1 d . . .
H17A H 0.9887 0.0634 0.5591 0.023 Uiso 1 1 calc R . .
C18 C 1.03703(18) 0.16237(17) 0.54076(15) 0.0207(5) Uani 1 1 d . . .
H18A H 1.0831 0.1399 0.5334 0.025 Uiso 1 1 calc R . .
C19 C 0.95917(18) 0.27629(16) 0.56184(15) 0.0206(5) Uani 1 1 d . . .
H19A H 0.9528 0.3290 0.5671 0.025 Uiso 1 1 calc R . .
C20 C 0.91019(17) 0.22587(15) 0.58189(15) 0.0181(5) Uani 1 1 d . . .
H20A H 0.8684 0.2462 0.5970 0.022 Uiso 1 1 calc R . .
C21 C 1.1343(2) 0.2641(2) 0.4779(2) 0.0324(7) Uani 1 1 d . . .
H21A H 1.1689 0.2275 0.5177 0.039 Uiso 1 1 calc R . .
H21B H 1.1724 0.3054 0.4767 0.039 Uiso 1 1 calc R . .
C22 C 1.0986(3) 0.2246(2) 0.3999(2) 0.0389(8) Uani 1 1 d . . .
H22A H 1.0612 0.1832 0.4006 0.058 Uiso 1 1 calc R . .
H22B H 1.1455 0.2043 0.3892 0.058 Uiso 1 1 calc R . .
H22C H 1.0661 0.2609 0.3597 0.058 Uiso 1 1 calc R . .
C23 C 1.0531(3) 0.3759(2) 0.4848(3) 0.0483(9) Uani 1 1 d U . .
H23A H 1.1063 0.4034 0.5156 0.058 Uiso 1 1 calc R . .
H23B H 1.0102 0.3914 0.5040 0.058 Uiso 1 1 calc R . .
C24 C 1.0236(4) 0.4015(3) 0.4045(3) 0.0588(10) Uani 1 1 d U . .
H24A H 1.0197 0.4568 0.4027 0.088 Uiso 1 1 calc R . .
H24B H 0.9675 0.3798 0.3740 0.088 Uiso 1 1 calc R . .
H24C H 1.0639 0.3850 0.3835 0.088 Uiso 1 1 calc R . .
C25 C 0.8693(3) 0.37030(19) 0.7143(2) 0.0338(7) Uani 1 1 d . . .
H25A H 0.8135 0.3729 0.6698 0.041 Uiso 1 1 calc R . .
H25B H 0.9131 0.3553 0.6959 0.041 Uiso 1 1 calc R . .
C26 C 0.8914(2) 0.4452(2) 0.7558(2) 0.0365(7) Uani 1 1 d . . .
H26A H 0.8644 0.4874 0.7201 0.044 Uiso 1 1 calc R . .
H26B H 0.9537 0.4531 0.7795 0.044 Uiso 1 1 calc R . .
C27 C 0.8564(3) 0.4393(2) 0.8173(2) 0.0397(8) Uani 1 1 d . . .
H27A H 0.9017 0.4489 0.8690 0.048 Uiso 1 1 calc R . .
H27B H 0.8100 0.4762 0.8074 0.048 Uiso 1 1 calc R . .
C28 C 0.8236(2) 0.3593(2) 0.8112(2) 0.0316(7) Uani 1 1 d . . .
H28A H 0.8374 0.3378 0.8628 0.038 Uiso 1 1 calc R . .
H28B H 0.7612 0.3579 0.7814 0.038 Uiso 1 1 calc R . .
H1M H 1.0000 0.128(3) 0.7500 0.037(16) Uiso 1 2 d S . .
H2M H 1.0000 0.249(3) 0.7500 0.034(15) Uiso 1 2 d S . .


_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
Nd1 O1 2.491(2) . ?
Nd1 C1 2.737(3) . ?
Nd1 C17 2.761(3) 2_756 ?
Nd1 C13 2.767(3) . ?
Nd1 C16 2.793(3) 2_756 ?
Nd1 C18 2.857(3) 2_756 ?
Nd1 C20 2.862(3) 2_756 ?
Nd1 C2 2.875(3) . ?
Nd1 C8 2.907(3) . ?
Nd1 C7 2.952(3) . ?
Nd1 C19 2.994(3) 2_756 ?
Nd1 Nd1 3.7641(3) 2_756 ?
Nd1 H1M 2.16(3) . ?
Nd1 H2M 2.17(3) . ?
N1 B1 1.436(4) . ?
N1 C23 1.457(5) . ?
N1 C21 1.461(4) . ?
O1 C25 1.454(4) . ?
O1 C28 1.467(4) . ?
Si1 C1 1.859(3) . ?
Si1 C15 1.873(3) . ?
Si1 C16 1.875(3) . ?
Si1 C14 1.889(3) . ?
B1 C19 1.536(4) . ?
B1 C18 1.538(4) . ?
C1 C2 1.446(4) . ?
C1 C13 1.448(4) . ?
C2 C3 1.427(4) . ?
C2 C7 1.443(4) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.437(4) . ?
C8 C9 1.414(4) . ?
C8 C13 1.438(4) . ?
C9 C10 1.370(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.415(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.422(4) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.426(4) . ?
C16 C20 1.429(4) . ?
C16 Nd1 2.793(3) 2_756 ?
C17 C18 1.404(4) . ?
C17 Nd1 2.761(3) 2_756 ?
C17 H17A 0.9500 . ?
C18 Nd1 2.857(3) 2_756 ?
C18 H18A 0.9500 . ?
C19 C20 1.387(4) . ?
C19 Nd1 2.994(3) 2_756 ?
C19 H19A 0.9500 . ?
C20 Nd1 2.862(3) 2_756 ?
C20 H20A 0.9500 . ?
C21 C22 1.528(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.473(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.510(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.528(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.512(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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 Nd1 C1 104.04(8) . . ?
O1 Nd1 C17 130.92(8) . 2_756 ?
C1 Nd1 C17 118.09(8) . 2_756 ?
O1 Nd1 C13 126.41(8) . . ?
C1 Nd1 C13 30.49(7) . . ?
C17 Nd1 C13 88.23(8) 2_756 . ?
O1 Nd1 C16 126.87(8) . 2_756 ?
C1 Nd1 C16 128.61(8) . 2_756 ?
C17 Nd1 C16 29.75(8) 2_756 2_756 ?
C13 Nd1 C16 105.28(8) . 2_756 ?
O1 Nd1 C18 105.77(8) . 2_756 ?
C1 Nd1 C18 124.71(8) . 2_756 ?
C17 Nd1 C18 28.87(8) 2_756 2_756 ?
C13 Nd1 C18 95.73(8) . 2_756 ?
C16 Nd1 C18 52.42(8) 2_756 2_756 ?
O1 Nd1 C20 98.15(8) . 2_756 ?
C1 Nd1 C20 154.06(8) . 2_756 ?
C17 Nd1 C20 51.08(8) 2_756 2_756 ?
C13 Nd1 C20 134.53(8) . 2_756 ?
C16 Nd1 C20 29.25(8) 2_756 2_756 ?
C18 Nd1 C20 59.63(8) 2_756 2_756 ?
O1 Nd1 C2 79.04(8) . . ?
C1 Nd1 C2 29.74(7) . . ?
C17 Nd1 C2 129.08(8) 2_756 . ?
C13 Nd1 C2 47.82(8) . . ?
C16 Nd1 C2 152.90(8) 2_756 . ?
C18 Nd1 C2 118.38(8) 2_756 . ?
C20 Nd1 C2 176.12(8) 2_756 . ?
O1 Nd1 C8 110.92(8) . . ?
C1 Nd1 C8 49.57(8) . . ?
C17 Nd1 C8 81.89(8) 2_756 . ?
C13 Nd1 C8 29.23(7) . . ?
C16 Nd1 C8 108.72(8) 2_756 . ?
C18 Nd1 C8 76.44(8) 2_756 . ?
C20 Nd1 C8 132.57(8) 2_756 . ?
C2 Nd1 C8 47.22(8) . . ?
O1 Nd1 C7 83.33(8) . . ?
C1 Nd1 C7 49.14(8) . . ?
C17 Nd1 C7 105.18(8) 2_756 . ?
C13 Nd1 C7 47.66(8) . . ?
C16 Nd1 C7 134.44(8) 2_756 . ?
C18 Nd1 C7 89.87(8) 2_756 . ?
C20 Nd1 C7 148.85(7) 2_756 . ?
C2 Nd1 C7 28.64(7) . . ?
C8 Nd1 C7 28.39(8) . . ?
O1 Nd1 C19 77.04(8) . 2_756 ?
C1 Nd1 C19 176.09(8) . 2_756 ?
C17 Nd1 C19 59.35(8) 2_756 2_756 ?
C13 Nd1 C19 146.26(8) . 2_756 ?
C16 Nd1 C19 50.95(8) 2_756 2_756 ?
C18 Nd1 C19 51.52(8) 2_756 2_756 ?
C20 Nd1 C19 27.28(8) 2_756 2_756 ?
C2 Nd1 C19 148.84(8) . 2_756 ?
C8 Nd1 C19 126.52(8) . 2_756 ?
C7 Nd1 C19 127.72(8) . 2_756 ?
O1 Nd1 Nd1 100.88(6) . 2_756 ?
C1 Nd1 Nd1 86.95(5) . 2_756 ?
C17 Nd1 Nd1 105.12(6) 2_756 2_756 ?
C13 Nd1 Nd1 101.16(5) . 2_756 ?
C16 Nd1 Nd1 77.96(5) 2_756 2_756 ?
C18 Nd1 Nd1 130.25(6) 2_756 2_756 ?
C20 Nd1 Nd1 75.71(5) 2_756 2_756 ?
C2 Nd1 Nd1 107.36(5) . 2_756 ?
C8 Nd1 Nd1 130.38(5) . 2_756 ?
C7 Nd1 Nd1 134.85(5) . 2_756 ?
C19 Nd1 Nd1 96.56(6) 2_756 2_756 ?
O1 Nd1 H1M 128.0(13) . . ?
C1 Nd1 H1M 71.5(7) . . ?
C17 Nd1 H1M 90.4(7) 2_756 . ?
C13 Nd1 H1M 75.6(12) . . ?
C16 Nd1 H1M 71.8(2) 2_756 . ?
C18 Nd1 H1M 119.2(7) 2_756 . ?
C20 Nd1 H1M 84.3(5) 2_756 . ?
C2 Nd1 H1M 99.5(5) . . ?
C8 Nd1 H1M 104.1(13) . . ?
C7 Nd1 H1M 119.3(9) . . ?
C19 Nd1 H1M 110.9(6) 2_756 . ?
Nd1 Nd1 H1M 29.2(14) 2_756 . ?
O1 Nd1 H2M 72.7(12) . . ?
C1 Nd1 H2M 103.3(7) . . ?
C17 Nd1 H2M 116.9(4) 2_756 . ?
C13 Nd1 H2M 126.5(11) . . ?
C16 Nd1 H2M 87.2(5) 2_756 . ?
C18 Nd1 H2M 129.6(3) 2_756 . ?
C20 Nd1 H2M 70.56(14) 2_756 . ?
C2 Nd1 H2M 110.83(6) . . ?
C8 Nd1 H2M 152.9(7) . . ?
C7 Nd1 H2M 137.7(3) . . ?
C19 Nd1 H2M 80.6(7) 2_756 . ?
Nd1 Nd1 H2M 30.0(13) 2_756 . ?
H1M Nd1 H2M 59(2) . . ?
B1 N1 C23 123.9(3) . . ?
B1 N1 C21 121.1(3) . . ?
C23 N1 C21 114.9(3) . . ?
C25 O1 C28 103.8(2) . . ?
C25 O1 Nd1 128.9(2) . . ?
C28 O1 Nd1 127.25(19) . . ?
C1 Si1 C15 111.01(13) . . ?
C1 Si1 C16 115.18(12) . . ?
C15 Si1 C16 109.44(13) . . ?
C1 Si1 C14 107.98(13) . . ?
C15 Si1 C14 105.28(14) . . ?
C16 Si1 C14 107.40(13) . . ?
N1 B1 C19 125.3(3) . . ?
N1 B1 C18 122.9(3) . . ?
C19 B1 C18 111.8(3) . . ?
C2 C1 C13 104.5(2) . . ?
C2 C1 Si1 126.24(19) . . ?
C13 C1 Si1 127.2(2) . . ?
C2 C1 Nd1 80.39(15) . . ?
C13 C1 Nd1 75.89(14) . . ?
Si1 C1 Nd1 122.08(12) . . ?
C3 C2 C7 117.9(2) . . ?
C3 C2 C1 131.6(2) . . ?
C7 C2 C1 110.5(2) . . ?
C3 C2 Nd1 119.51(19) . . ?
C7 C2 Nd1 78.67(15) . . ?
C1 C2 Nd1 69.87(14) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C8 132.1(3) . . ?
C6 C7 C2 120.7(3) . . ?
C8 C7 C2 107.0(2) . . ?
C6 C7 Nd1 122.6(2) . . ?
C8 C7 Nd1 74.05(15) . . ?
C2 C7 Nd1 72.69(15) . . ?
C9 C8 C7 131.4(3) . . ?
C9 C8 C13 121.1(3) . . ?
C7 C8 C13 107.4(2) . . ?
C9 C8 Nd1 120.98(18) . . ?
C7 C8 Nd1 77.56(16) . . ?
C13 C8 Nd1 69.98(15) . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C8 117.6(2) . . ?
C12 C13 C1 131.8(2) . . ?
C8 C13 C1 110.5(2) . . ?
C12 C13 Nd1 111.73(17) . . ?
C8 C13 Nd1 80.79(15) . . ?
C1 C13 Nd1 73.63(14) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C20 116.3(2) . . ?
C17 C16 Si1 122.1(2) . . ?
C20 C16 Si1 120.94(19) . . ?
C17 C16 Nd1 73.89(15) . 2_756 ?
C20 C16 Nd1 78.05(15) . 2_756 ?
Si1 C16 Nd1 124.68(12) . 2_756 ?
C18 C17 C16 123.8(3) . . ?
C18 C17 Nd1 79.35(16) . 2_756 ?
C16 C17 Nd1 76.36(15) . 2_756 ?
C18 C17 H17A 118.1 . . ?
C16 C17 H17A 118.1 . . ?
Nd1 C17 H17A 116.5 2_756 . ?
C17 C18 B1 121.1(3) . . ?
C17 C18 Nd1 71.78(15) . 2_756 ?
B1 C18 Nd1 85.90(16) . 2_756 ?
C17 C18 H18A 119.5 . . ?
B1 C18 H18A 119.5 . . ?
Nd1 C18 H18A 113.0 2_756 . ?
C20 C19 B1 121.1(3) . . ?
C20 C19 Nd1 71.07(15) . 2_756 ?
B1 C19 Nd1 81.12(16) . 2_756 ?
C20 C19 H19A 119.5 . . ?
B1 C19 H19A 119.5 . . ?
Nd1 C19 H19A 119.1 2_756 . ?
C19 C20 C16 124.8(2) . . ?
C19 C20 Nd1 81.64(16) . 2_756 ?
C16 C20 Nd1 72.70(14) . 2_756 ?
C19 C20 H20A 117.6 . . ?
C16 C20 H20A 117.6 . . ?
Nd1 C20 H20A 118.5 2_756 . ?
N1 C21 C22 113.8(3) . . ?
N1 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N1 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 117.5(4) . . ?
N1 C23 H23A 107.9 . . ?
C24 C23 H23A 107.9 . . ?
N1 C23 H23B 107.9 . . ?
C24 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 C26 104.6(3) . . ?
O1 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
O1 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
C25 C26 C27 104.4(3) . . ?
C25 C26 H26A 110.9 . . ?
C27 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
C27 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
C28 C27 C26 105.0(3) . . ?
C28 C27 H27A 110.8 . . ?
C26 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
C26 C27 H27B 110.8 . . ?
H27A C27 H27B 108.8 . . ?
O1 C28 C27 105.1(3) . . ?
O1 C28 H28A 110.7 . . ?
C27 C28 H28A 110.7 . . ?
O1 C28 H28B 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?

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
C1 Nd1 O1 C25 -75.0(3) . . . . ?
C17 Nd1 O1 C25 135.8(3) 2_756 . . . ?
C13 Nd1 O1 C25 -98.2(3) . . . . ?
C16 Nd1 O1 C25 97.6(3) 2_756 . . . ?
C18 Nd1 O1 C25 152.1(3) 2_756 . . . ?
C20 Nd1 O1 C25 91.5(3) 2_756 . . . ?
C2 Nd1 O1 C25 -91.2(3) . . . . ?
C8 Nd1 O1 C25 -126.6(3) . . . . ?
C7 Nd1 O1 C25 -119.9(3) . . . . ?
C19 Nd1 O1 C25 108.9(3) 2_756 . . . ?
Nd1 Nd1 O1 C25 14.6(3) 2_756 . . . ?
C1 Nd1 O1 C28 108.3(2) . . . . ?
C17 Nd1 O1 C28 -40.9(3) 2_756 . . . ?
C13 Nd1 O1 C28 85.2(3) . . . . ?
C16 Nd1 O1 C28 -79.1(3) 2_756 . . . ?
C18 Nd1 O1 C28 -24.5(3) 2_756 . . . ?
C20 Nd1 O1 C28 -85.2(3) 2_756 . . . ?
C2 Nd1 O1 C28 92.1(3) . . . . ?
C8 Nd1 O1 C28 56.7(3) . . . . ?
C7 Nd1 O1 C28 63.4(2) . . . . ?
C19 Nd1 O1 C28 -67.8(2) 2_756 . . . ?
Nd1 Nd1 O1 C28 -162.1(2) 2_756 . . . ?
C23 N1 B1 C19 -7.3(5) . . . . ?
C21 N1 B1 C19 175.0(3) . . . . ?
C23 N1 B1 C18 175.2(3) . . . . ?
C21 N1 B1 C18 -2.6(5) . . . . ?
C15 Si1 C1 C2 -148.2(2) . . . . ?
C16 Si1 C1 C2 86.7(3) . . . . ?
C14 Si1 C1 C2 -33.3(3) . . . . ?
C15 Si1 C1 C13 12.8(3) . . . . ?
C16 Si1 C1 C13 -112.3(2) . . . . ?
C14 Si1 C1 C13 127.7(2) . . . . ?
C15 Si1 C1 Nd1 109.34(15) . . . . ?
C16 Si1 C1 Nd1 -15.73(18) . . . . ?
C14 Si1 C1 Nd1 -135.73(15) . . . . ?
O1 Nd1 C1 C2 -33.61(16) . . . . ?
C17 Nd1 C1 C2 120.41(15) 2_756 . . . ?
C13 Nd1 C1 C2 107.8(2) . . . . ?
C16 Nd1 C1 C2 153.99(14) 2_756 . . . ?
C18 Nd1 C1 C2 87.32(17) 2_756 . . . ?
C20 Nd1 C1 C2 178.36(16) 2_756 . . . ?
C8 Nd1 C1 C2 72.09(16) . . . . ?
C7 Nd1 C1 C2 34.39(14) . . . . ?
C19 Nd1 C1 C2 72.0(12) 2_756 . . . ?
Nd1 Nd1 C1 C2 -134.06(15) 2_756 . . . ?
O1 Nd1 C1 C13 -141.36(15) . . . . ?
C17 Nd1 C1 C13 12.66(18) 2_756 . . . ?
C16 Nd1 C1 C13 46.24(18) 2_756 . . . ?
C18 Nd1 C1 C13 -20.43(18) 2_756 . . . ?
C20 Nd1 C1 C13 70.6(2) 2_756 . . . ?
C2 Nd1 C1 C13 -107.8(2) . . . . ?
C8 Nd1 C1 C13 -35.66(14) . . . . ?
C7 Nd1 C1 C13 -73.36(16) . . . . ?
C19 Nd1 C1 C13 -35.8(12) 2_756 . . . ?
Nd1 Nd1 C1 C13 118.19(14) 2_756 . . . ?
O1 Nd1 C1 Si1 93.37(14) . . . . ?
C17 Nd1 C1 Si1 -112.61(14) 2_756 . . . ?
C13 Nd1 C1 Si1 -125.3(2) . . . . ?
C16 Nd1 C1 Si1 -79.03(16) 2_756 . . . ?
C18 Nd1 C1 Si1 -145.70(13) 2_756 . . . ?
C20 Nd1 C1 Si1 -54.7(2) 2_756 . . . ?
C2 Nd1 C1 Si1 127.0(2) . . . . ?
C8 Nd1 C1 Si1 -160.93(19) . . . . ?
C7 Nd1 C1 Si1 161.37(19) . . . . ?
C19 Nd1 C1 Si1 -161.0(11) 2_756 . . . ?
Nd1 Nd1 C1 Si1 -7.08(13) 2_756 . . . ?
C13 C1 C2 C3 -175.3(3) . . . . ?
Si1 C1 C2 C3 -10.8(4) . . . . ?
Nd1 C1 C2 C3 112.1(3) . . . . ?
C13 C1 C2 C7 3.7(3) . . . . ?
Si1 C1 C2 C7 168.2(2) . . . . ?
Nd1 C1 C2 C7 -68.9(2) . . . . ?
C13 C1 C2 Nd1 72.58(16) . . . . ?
Si1 C1 C2 Nd1 -122.9(2) . . . . ?
O1 Nd1 C2 C3 19.7(2) . . . . ?
C1 Nd1 C2 C3 -127.2(3) . . . . ?
C17 Nd1 C2 C3 154.26(19) 2_756 . . . ?
C13 Nd1 C2 C3 -167.9(2) . . . . ?
C16 Nd1 C2 C3 -175.98(18) 2_756 . . . ?
C18 Nd1 C2 C3 121.8(2) 2_756 . . . ?
C20 Nd1 C2 C3 63.5(12) 2_756 . . . ?
C8 Nd1 C2 C3 152.1(2) . . . . ?
C7 Nd1 C2 C3 115.8(3) . . . . ?
C19 Nd1 C2 C3 60.0(3) 2_756 . . . ?
Nd1 Nd1 C2 C3 -78.4(2) 2_756 . . . ?
O1 Nd1 C2 C7 -96.18(16) . . . . ?
C1 Nd1 C2 C7 117.0(2) . . . . ?
C17 Nd1 C2 C7 38.42(19) 2_756 . . . ?
C13 Nd1 C2 C7 76.28(17) . . . . ?
C16 Nd1 C2 C7 68.2(2) 2_756 . . . ?
C18 Nd1 C2 C7 5.94(19) 2_756 . . . ?
C20 Nd1 C2 C7 -52.3(12) 2_756 . . . ?
C8 Nd1 C2 C7 36.26(15) . . . . ?
C19 Nd1 C2 C7 -55.8(2) 2_756 . . . ?
Nd1 Nd1 C2 C7 165.72(14) 2_756 . . . ?
O1 Nd1 C2 C1 146.84(16) . . . . ?
C17 Nd1 C2 C1 -78.55(17) 2_756 . . . ?
C13 Nd1 C2 C1 -40.70(15) . . . . ?
C16 Nd1 C2 C1 -48.8(2) 2_756 . . . ?
C18 Nd1 C2 C1 -111.04(16) 2_756 . . . ?
C20 Nd1 C2 C1 -169.3(10) 2_756 . . . ?
C8 Nd1 C2 C1 -80.71(17) . . . . ?
C7 Nd1 C2 C1 -117.0(2) . . . . ?
C19 Nd1 C2 C1 -172.79(15) 2_756 . . . ?
Nd1 Nd1 C2 C1 48.75(15) 2_756 . . . ?
C7 C2 C3 C4 -1.9(4) . . . . ?
C1 C2 C3 C4 177.1(3) . . . . ?
Nd1 C2 C3 C4 -94.4(3) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C5 C6 C7 C8 -172.9(3) . . . . ?
C5 C6 C7 C2 1.0(4) . . . . ?
C5 C6 C7 Nd1 89.2(3) . . . . ?
C3 C2 C7 C6 0.5(4) . . . . ?
C1 C2 C7 C6 -178.6(3) . . . . ?
Nd1 C2 C7 C6 118.1(3) . . . . ?
C3 C2 C7 C8 175.8(2) . . . . ?
C1 C2 C7 C8 -3.4(3) . . . . ?
Nd1 C2 C7 C8 -66.65(19) . . . . ?
C3 C2 C7 Nd1 -117.5(2) . . . . ?
C1 C2 C7 Nd1 63.28(19) . . . . ?
O1 Nd1 C7 C6 -36.5(2) . . . . ?
C1 Nd1 C7 C6 -151.6(3) . . . . ?
C17 Nd1 C7 C6 94.2(2) 2_756 . . . ?
C13 Nd1 C7 C6 167.3(3) . . . . ?
C16 Nd1 C7 C6 100.5(2) 2_756 . . . ?
C18 Nd1 C7 C6 69.4(2) 2_756 . . . ?
C20 Nd1 C7 C6 58.3(3) 2_756 . . . ?
C2 Nd1 C7 C6 -115.8(3) . . . . ?
C8 Nd1 C7 C6 130.1(3) . . . . ?
C19 Nd1 C7 C6 31.4(3) 2_756 . . . ?
Nd1 Nd1 C7 C6 -135.2(2) 2_756 . . . ?
O1 Nd1 C7 C8 -166.61(16) . . . . ?
C1 Nd1 C7 C8 78.28(17) . . . . ?
C17 Nd1 C7 C8 -35.95(17) 2_756 . . . ?
C13 Nd1 C7 C8 37.16(15) . . . . ?
C16 Nd1 C7 C8 -29.6(2) 2_756 . . . ?
C18 Nd1 C7 C8 -60.72(16) 2_756 . . . ?
C20 Nd1 C7 C8 -71.9(2) 2_756 . . . ?
C2 Nd1 C7 C8 114.1(2) . . . . ?
C19 Nd1 C7 C8 -98.70(17) 2_756 . . . ?
Nd1 Nd1 C7 C8 94.67(15) 2_756 . . . ?
O1 Nd1 C7 C2 79.33(16) . . . . ?
C1 Nd1 C7 C2 -35.77(15) . . . . ?
C17 Nd1 C7 C2 -150.01(16) 2_756 . . . ?
C13 Nd1 C7 C2 -76.90(17) . . . . ?
C16 Nd1 C7 C2 -143.68(15) 2_756 . . . ?
C18 Nd1 C7 C2 -174.78(16) 2_756 . . . ?
C20 Nd1 C7 C2 174.06(15) 2_756 . . . ?
C8 Nd1 C7 C2 -114.1(2) . . . . ?
C19 Nd1 C7 C2 147.25(15) 2_756 . . . ?
Nd1 Nd1 C7 C2 -19.39(19) 2_756 . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C2 C7 C8 C9 -173.7(3) . . . . ?
Nd1 C7 C8 C9 120.5(3) . . . . ?
C6 C7 C8 C13 176.1(3) . . . . ?
C2 C7 C8 C13 1.6(3) . . . . ?
Nd1 C7 C8 C13 -64.13(18) . . . . ?
C6 C7 C8 Nd1 -119.8(3) . . . . ?
C2 C7 C8 Nd1 65.73(19) . . . . ?
O1 Nd1 C8 C9 -116.8(2) . . . . ?
C1 Nd1 C8 C9 152.3(3) . . . . ?
C17 Nd1 C8 C9 14.0(2) 2_756 . . . ?
C13 Nd1 C8 C9 115.0(3) . . . . ?
C16 Nd1 C8 C9 27.0(2) 2_756 . . . ?
C18 Nd1 C8 C9 -14.9(2) 2_756 . . . ?
C20 Nd1 C8 C9 7.0(3) 2_756 . . . ?
C2 Nd1 C8 C9 -167.7(3) . . . . ?
C7 Nd1 C8 C9 -131.1(3) . . . . ?
C19 Nd1 C8 C9 -27.7(3) 2_756 . . . ?
Nd1 Nd1 C8 C9 117.0(2) 2_756 . . . ?
O1 Nd1 C8 C7 14.25(17) . . . . ?
C1 Nd1 C8 C7 -76.64(16) . . . . ?
C17 Nd1 C8 C7 145.08(16) 2_756 . . . ?
C13 Nd1 C8 C7 -113.9(2) . . . . ?
C16 Nd1 C8 C7 158.12(15) 2_756 . . . ?
C18 Nd1 C8 C7 116.20(16) 2_756 . . . ?
C20 Nd1 C8 C7 138.12(15) 2_756 . . . ?
C2 Nd1 C8 C7 -36.61(14) . . . . ?
C19 Nd1 C8 C7 103.35(16) 2_756 . . . ?
Nd1 Nd1 C8 C7 -111.93(14) 2_756 . . . ?
O1 Nd1 C8 C13 128.17(15) . . . . ?
C1 Nd1 C8 C13 37.28(14) . . . . ?
C17 Nd1 C8 C13 -101.00(16) 2_756 . . . ?
C16 Nd1 C8 C13 -87.96(16) 2_756 . . . ?
C18 Nd1 C8 C13 -129.88(16) 2_756 . . . ?
C20 Nd1 C8 C13 -107.96(16) 2_756 . . . ?
C2 Nd1 C8 C13 77.31(16) . . . . ?
C7 Nd1 C8 C13 113.9(2) . . . . ?
C19 Nd1 C8 C13 -142.73(15) 2_756 . . . ?
Nd1 Nd1 C8 C13 1.99(18) 2_756 . . . ?
C7 C8 C9 C10 175.9(3) . . . . ?
C13 C8 C9 C10 1.1(4) . . . . ?
Nd1 C8 C9 C10 -82.9(3) . . . . ?
C8 C9 C10 C11 2.3(4) . . . . ?
C9 C10 C11 C12 -1.8(4) . . . . ?
C10 C11 C12 C13 -2.3(4) . . . . ?
C11 C12 C13 C8 5.5(4) . . . . ?
C11 C12 C13 C1 -176.5(3) . . . . ?
C11 C12 C13 Nd1 96.4(3) . . . . ?
C9 C8 C13 C12 -5.0(4) . . . . ?
C7 C8 C13 C12 179.1(2) . . . . ?
Nd1 C8 C13 C12 109.8(2) . . . . ?
C9 C8 C13 C1 176.6(2) . . . . ?
C7 C8 C13 C1 0.7(3) . . . . ?
Nd1 C8 C13 C1 -68.56(18) . . . . ?
C9 C8 C13 Nd1 -114.8(2) . . . . ?
C7 C8 C13 Nd1 69.27(19) . . . . ?
C2 C1 C13 C12 179.3(3) . . . . ?
Si1 C1 C13 C12 15.0(4) . . . . ?
Nd1 C1 C13 C12 -104.8(3) . . . . ?
C2 C1 C13 C8 -2.7(3) . . . . ?
Si1 C1 C13 C8 -167.0(2) . . . . ?
Nd1 C1 C13 C8 73.26(19) . . . . ?
C2 C1 C13 Nd1 -75.94(17) . . . . ?
Si1 C1 C13 Nd1 119.8(2) . . . . ?
O1 Nd1 C13 C12 177.96(17) . . . . ?
C1 Nd1 C13 C12 129.1(3) . . . . ?
C17 Nd1 C13 C12 -39.71(19) 2_756 . . . ?
C16 Nd1 C13 C12 -15.1(2) 2_756 . . . ?
C18 Nd1 C13 C12 -67.6(2) 2_756 . . . ?
C20 Nd1 C13 C12 -15.5(2) 2_756 . . . ?
C2 Nd1 C13 C12 168.7(2) . . . . ?
C8 Nd1 C13 C12 -116.2(3) . . . . ?
C7 Nd1 C13 C12 -152.2(2) . . . . ?
C19 Nd1 C13 C12 -55.0(3) 2_756 . . . ?
Nd1 Nd1 C13 C12 65.35(19) 2_756 . . . ?
O1 Nd1 C13 C8 -65.85(18) . . . . ?
C1 Nd1 C13 C8 -114.7(2) . . . . ?
C17 Nd1 C13 C8 76.48(16) 2_756 . . . ?
C16 Nd1 C13 C8 101.13(16) 2_756 . . . ?
C18 Nd1 C13 C8 48.57(16) 2_756 . . . ?
C20 Nd1 C13 C8 100.69(17) 2_756 . . . ?
C2 Nd1 C13 C8 -75.06(16) . . . . ?
C7 Nd1 C13 C8 -36.01(14) . . . . ?
C19 Nd1 C13 C8 61.2(2) 2_756 . . . ?
Nd1 Nd1 C13 C8 -178.46(14) 2_756 . . . ?
O1 Nd1 C13 C1 48.83(18) . . . . ?
C17 Nd1 C13 C1 -168.85(16) 2_756 . . . ?
C16 Nd1 C13 C1 -144.20(15) 2_756 . . . ?
C18 Nd1 C13 C1 163.24(15) 2_756 . . . ?
C20 Nd1 C13 C1 -144.64(14) 2_756 . . . ?
C2 Nd1 C13 C1 39.61(14) . . . . ?
C8 Nd1 C13 C1 114.7(2) . . . . ?
C7 Nd1 C13 C1 78.66(16) . . . . ?
C19 Nd1 C13 C1 175.88(15) 2_756 . . . ?
Nd1 Nd1 C13 C1 -63.78(15) 2_756 . . . ?
C1 Si1 C16 C17 135.1(2) . . . . ?
C15 Si1 C16 C17 9.2(2) . . . . ?
C14 Si1 C16 C17 -104.6(2) . . . . ?
C1 Si1 C16 C20 -54.0(2) . . . . ?
C15 Si1 C16 C20 -179.9(2) . . . . ?
C14 Si1 C16 C20 66.3(2) . . . . ?
C1 Si1 C16 Nd1 42.99(18) . . . 2_756 ?
C15 Si1 C16 Nd1 -82.90(16) . . . 2_756 ?
C14 Si1 C16 Nd1 163.30(14) . . . 2_756 ?
C20 C16 C17 C18 0.5(4) . . . . ?
Si1 C16 C17 C18 171.8(2) . . . . ?
Nd1 C16 C17 C18 -67.0(2) 2_756 . . . ?
C20 C16 C17 Nd1 67.5(2) . . . 2_756 ?
Si1 C16 C17 Nd1 -121.19(18) . . . 2_756 ?
C16 C17 C18 B1 -7.9(4) . . . . ?
Nd1 C17 C18 B1 -73.4(2) 2_756 . . . ?
C16 C17 C18 Nd1 65.5(2) . . . 2_756 ?
N1 B1 C18 C17 -169.9(3) . . . . ?
C19 B1 C18 C17 12.2(4) . . . . ?
N1 B1 C18 Nd1 124.2(3) . . . 2_756 ?
C19 B1 C18 Nd1 -53.6(2) . . . 2_756 ?
N1 B1 C19 C20 171.6(3) . . . . ?
C18 B1 C19 C20 -10.6(4) . . . . ?
N1 B1 C19 Nd1 -126.9(3) . . . 2_756 ?
C18 B1 C19 Nd1 50.9(2) . . . 2_756 ?
B1 C19 C20 C16 4.5(4) . . . . ?
Nd1 C19 C20 C16 -62.1(2) 2_756 . . . ?
B1 C19 C20 Nd1 66.6(2) . . . 2_756 ?
C17 C16 C20 C19 1.3(4) . . . . ?
Si1 C16 C20 C19 -170.2(2) . . . . ?
Nd1 C16 C20 C19 66.3(2) 2_756 . . . ?
C17 C16 C20 Nd1 -65.1(2) . . . 2_756 ?
Si1 C16 C20 Nd1 123.45(17) . . . 2_756 ?
B1 N1 C21 C22 79.8(4) . . . . ?
C23 N1 C21 C22 -98.2(4) . . . . ?
B1 N1 C23 C24 -117.5(4) . . . . ?
C21 N1 C23 C24 60.4(5) . . . . ?
C28 O1 C25 C26 41.4(3) . . . . ?
Nd1 O1 C25 C26 -135.9(2) . . . . ?
O1 C25 C26 C27 -28.1(4) . . . . ?
C25 C26 C27 C28 4.7(4) . . . . ?
C25 O1 C28 C27 -38.3(3) . . . . ?
Nd1 O1 C28 C27 139.1(2) . . . . ?
C26 C27 C28 O1 20.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        30.70
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.552
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.137
####################################################################### 
# 
# 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_5-La
_database_code_depnum_ccdc_archive 'CCDC 1518454'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H81 B2 La2 N2 Si2'
_chemical_formula_weight         1185.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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'
'-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                   16.4581(18)
_cell_length_b                   20.025(2)
_cell_length_c                   18.863(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.130(2)
_cell_angle_gamma                90.00
_cell_volume                     5716.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    8434
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.59

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2428
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7463
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28183
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         30.62
_reflns_number_total             8796
_reflns_number_gt                6648
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0512P)²+0.3010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8796
_refine_ls_number_parameters     320
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.877129(10) 0.096827(8) 0.192398(9) 0.01940(6) Uani 1 1 d . . .
H1M H 1.0000 0.145(3) 0.2500 0.031(13) Uiso 1 2 d S . .
Si1 Si 0.96488(5) 0.18318(5) 0.40853(5) 0.02358(17) Uani 1 1 d . . .
N1 N 0.68684(19) 0.01457(17) 0.00458(19) 0.0391(7) Uani 1 1 d . . .
B1 B 0.7662(2) 0.0529(2) 0.0268(2) 0.0271(7) Uani 1 1 d . . .
C1 C 0.86575(19) 0.16055(16) 0.32042(16) 0.0228(6) Uani 1 1 d . . .
C2 C 0.8086(2) 0.10319(16) 0.31212(17) 0.0238(6) Uani 1 1 d . . .
C3 C 0.8169(2) 0.04612(18) 0.35922(17) 0.0282(7) Uani 1 1 d . . .
H3 H 0.8666 0.0415 0.4066 0.034 Uiso 1 1 calc R . .
C4 C 0.7531(2) -0.0022(2) 0.3362(2) 0.0383(8) Uani 1 1 d . . .
H4 H 0.7583 -0.0396 0.3686 0.046 Uiso 1 1 calc R . .
C5 C 0.6793(3) 0.0024(2) 0.2649(2) 0.0463(10) Uani 1 1 d . . .
H5 H 0.6374 -0.0329 0.2491 0.056 Uiso 1 1 calc R . .
C6 C 0.6679(2) 0.0570(2) 0.2187(2) 0.0385(9) Uani 1 1 d . . .
H6 H 0.6177 0.0603 0.1715 0.046 Uiso 1 1 calc R . .
C7 C 0.7314(2) 0.10849(18) 0.24167(18) 0.0280(7) Uani 1 1 d . . .
C8 C 0.7355(2) 0.17190(18) 0.20800(17) 0.0286(7) Uani 1 1 d . . .
C9 C 0.6735(2) 0.2049(2) 0.14273(18) 0.0357(8) Uani 1 1 d . . .
H9 H 0.6183 0.1849 0.1128 0.043 Uiso 1 1 calc R . .
C10 C 0.6955(3) 0.2674(2) 0.1236(2) 0.0424(10) Uani 1 1 d . . .
H10 H 0.6537 0.2915 0.0817 0.051 Uiso 1 1 calc R . .
C11 C 0.7787(3) 0.2951(2) 0.1655(2) 0.0409(9) Uani 1 1 d . . .
H11 H 0.7938 0.3364 0.1489 0.049 Uiso 1 1 calc R . .
C12 C 0.8393(2) 0.26464(18) 0.22989(19) 0.0329(7) Uani 1 1 d . . .
H12 H 0.8952 0.2848 0.2572 0.039 Uiso 1 1 calc R . .
C13 C 0.8178(2) 0.20267(17) 0.25554(17) 0.0263(6) Uani 1 1 d . . .
C14 C 0.9947(2) 0.27327(18) 0.4078(2) 0.0389(8) Uani 1 1 d . . .
H14A H 1.0186 0.2805 0.3684 0.058 Uiso 1 1 calc R . .
H14B H 1.0393 0.2856 0.4585 0.058 Uiso 1 1 calc R . .
H14C H 0.9419 0.3009 0.3963 0.058 Uiso 1 1 calc R . .
C15 C 0.9357(2) 0.1712(2) 0.49411(18) 0.0377(8) Uani 1 1 d . . .
H15A H 0.8797 0.1938 0.4851 0.057 Uiso 1 1 calc R . .
H15B H 0.9824 0.1901 0.5399 0.057 Uiso 1 1 calc R . .
H15C H 0.9298 0.1234 0.5021 0.057 Uiso 1 1 calc R . .
C16 C 0.76933(19) 0.12866(17) 0.03331(17) 0.0254(6) Uani 1 1 d . . .
H16 H 0.7161 0.1525 0.0234 0.030 Uiso 1 1 calc R . .
C17 C 0.84841(19) 0.16409(16) 0.05351(16) 0.0243(6) Uani 1 1 d . . .
H17 H 0.8461 0.2115 0.0536 0.029 Uiso 1 1 calc R . .
C18 C 0.93254(19) 0.13258(16) 0.07411(16) 0.0218(6) Uani 1 1 d . . .
C19 C 0.93312(19) 0.06194(16) 0.06998(16) 0.0222(6) Uani 1 1 d . . .
H19 H 0.9881 0.0404 0.0804 0.027 Uiso 1 1 calc R . .
C20 C 0.8586(2) 0.02224(17) 0.05175(17) 0.0259(6) Uani 1 1 d . . .
H20 H 0.8650 -0.0249 0.0548 0.031 Uiso 1 1 calc R . .
C21 C 0.5999(2) 0.0456(2) -0.0219(3) 0.0474(10) Uani 1 1 d . . .
H21A H 0.6057 0.0906 0.0013 0.057 Uiso 1 1 calc R . .
H21B H 0.5615 0.0187 -0.0035 0.057 Uiso 1 1 calc R . .
C22 C 0.5559(3) 0.0518(3) -0.1088(3) 0.0620(13) Uani 1 1 d . . .
H22A H 0.5905 0.0820 -0.1269 0.093 Uiso 1 1 calc R . .
H22B H 0.4961 0.0697 -0.1233 0.093 Uiso 1 1 calc R . .
H22C H 0.5527 0.0077 -0.1322 0.093 Uiso 1 1 calc R . .
C23 C 0.6853(3) -0.0581(2) -0.0041(3) 0.0552(11) Uani 1 1 d U . .
H23A H 0.7445 -0.0732 0.0005 0.066 Uiso 1 1 calc R . .
H23B H 0.6427 -0.0697 -0.0566 0.066 Uiso 1 1 calc R . .
C24 C 0.6613(6) -0.0945(3) 0.0521(5) 0.105(2) Uani 1 1 d U . .
H24A H 0.7056 -0.0862 0.1041 0.158 Uiso 1 1 calc R . .
H24B H 0.6588 -0.1425 0.0410 0.158 Uiso 1 1 calc R . .
H24C H 0.6033 -0.0793 0.0489 0.158 Uiso 1 1 calc R . .
C25 C 1.0000 -0.0001(2) 0.2500 0.0297(9) Uani 1 2 d S . .
C26 C 0.9276(3) -0.0368(3) 0.2548(3) 0.0682(16) Uani 1 1 d . . .
C27 C 0.9277(4) -0.0962(2) 0.2957(4) 0.086(2) Uani 1 1 d D . .
H27A H 0.9203 -0.0877 0.3445 0.103 Uiso 1 1 calc R . .
H27B H 0.9805 -0.1243 0.3052 0.103 Uiso 1 1 calc R . .
C28 C 0.8381(6) -0.1260(5) 0.2276(6) 0.070(3) Uani 0.50 1 d PD . .
H28A H 0.7881 -0.0965 0.2207 0.104 Uiso 0.50 1 calc PR . .
H28B H 0.8258 -0.1707 0.2422 0.104 Uiso 0.50 1 calc PR . .
H28C H 0.8469 -0.1288 0.1792 0.104 Uiso 0.50 1 calc PR . .
C29 C 0.4532(3) 0.2072(6) 0.2272(3) 0.144(4) Uani 1 1 d D . .
H29A H 0.4299 0.1726 0.2517 0.173 Uiso 1 1 calc R . .
H29B H 0.4327 0.2503 0.2399 0.173 Uiso 1 1 calc R . .
C30 C 0.4045(5) 0.1994(7) 0.1504(4) 0.201(7) Uani 1 1 d D . .
H30A H 0.4049 0.1511 0.1398 0.241 Uiso 1 1 calc R . .
H30B H 0.4382 0.2214 0.1236 0.241 Uiso 1 1 calc R . .
C31 C 0.3152(5) 0.2208(4) 0.1117(4) 0.117(3) Uani 1 1 d D . .
H31A H 0.2759 0.1894 0.1225 0.176 Uiso 1 1 calc R . .
H31B H 0.3001 0.2224 0.0561 0.176 Uiso 1 1 calc R . .
H31C H 0.3082 0.2654 0.1301 0.176 Uiso 1 1 calc R . .


_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 C25 2.703(3) . ?
La1 C13 2.789(3) . ?
La1 C1 2.802(3) . ?
La1 C18 2.815(3) . ?
La1 C17 2.816(3) . ?
La1 C8 2.885(3) . ?
La1 C19 2.888(3) . ?
La1 C16 2.894(3) . ?
La1 C2 2.897(3) . ?
La1 C7 2.902(3) . ?
La1 C26 2.910(5) . ?
La1 C20 2.954(3) . ?
La1 H1M 2.12(2) . ?
Si1 C1 1.871(3) . ?
Si1 C14 1.871(4) . ?
Si1 C15 1.871(3) . ?
Si1 C18 1.884(3) 2_755 ?
N1 B1 1.428(4) . ?
N1 C21 1.457(5) . ?
N1 C23 1.464(5) . ?
B1 C16 1.522(5) . ?
B1 C20 1.533(5) . ?
C1 C13 1.440(4) . ?
C1 C2 1.454(4) . ?
C2 C3 1.421(4) . ?
C2 C7 1.437(4) . ?
C3 C4 1.366(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.364(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.409(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.433(5) . ?
C8 C9 1.417(5) . ?
C8 C13 1.437(4) . ?
C9 C10 1.389(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.426(5) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.397(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.430(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.417(4) . ?
C18 Si1 1.884(3) 2_755 ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.514(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.464(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.433(5) . ?
C25 C26 1.433(5) 2_755 ?
C25 La1 2.703(3) 2_755 ?
C26 C27 1.417(6) . ?
C27 C28 1.642(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.362(7) . ?
C29 C29 1.438(8) 2_655 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.425(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C25 La1 C13 134.91(7) . . ?
C25 La1 C1 105.85(7) . . ?
C13 La1 C1 29.85(9) . . ?
C25 La1 C18 94.42(6) . . ?
C13 La1 C18 114.97(9) . . ?
C1 La1 C18 136.02(9) . . ?
C25 La1 C17 122.89(6) . . ?
C13 La1 C17 94.29(9) . . ?
C1 La1 C17 122.71(9) . . ?
C18 La1 C17 29.42(8) . . ?
C25 La1 C8 147.14(7) . . ?
C13 La1 C8 29.28(9) . . ?
C1 La1 C8 49.03(9) . . ?
C18 La1 C8 118.35(9) . . ?
C17 La1 C8 89.92(9) . . ?
C25 La1 C19 74.01(6) . . ?
C13 La1 C19 143.18(9) . . ?
C1 La1 C19 161.74(9) . . ?
C18 La1 C19 28.74(9) . . ?
C17 La1 C19 50.32(9) . . ?
C8 La1 C19 137.07(8) . . ?
C25 La1 C16 129.19(7) . . ?
C13 La1 C16 95.77(9) . . ?
C1 La1 C16 124.89(9) . . ?
C18 La1 C16 51.65(8) . . ?
C17 La1 C16 28.29(8) . . ?
C8 La1 C16 78.47(8) . . ?
C19 La1 C16 58.83(8) . . ?
C25 La1 C2 100.20(6) . . ?
C13 La1 C2 47.52(9) . . ?
C1 La1 C2 29.50(9) . . ?
C18 La1 C2 162.48(9) . . ?
C17 La1 C2 136.88(9) . . ?
C8 La1 C2 47.13(9) . . ?
C19 La1 C2 168.04(9) . . ?
C16 La1 C2 122.06(8) . . ?
C25 La1 C7 120.72(8) . . ?
C13 La1 C7 47.93(10) . . ?
C1 La1 C7 48.99(9) . . ?
C18 La1 C7 143.07(9) . . ?
C17 La1 C7 113.68(9) . . ?
C8 La1 C7 28.67(10) . . ?
C19 La1 C7 147.03(9) . . ?
C16 La1 C7 93.85(8) . . ?
C2 La1 C7 28.70(9) . . ?
C25 La1 C26 29.28(10) . . ?
C13 La1 C26 128.20(13) . . ?
C1 La1 C26 100.10(13) . . ?
C18 La1 C26 115.12(12) . . ?
C17 La1 C26 137.15(14) . . ?
C8 La1 C26 123.49(11) . . ?
C19 La1 C26 88.33(13) . . ?
C16 La1 C26 125.68(14) . . ?
C2 La1 C26 82.07(12) . . ?
C7 La1 C26 94.88(11) . . ?
C25 La1 C20 78.17(7) . . ?
C13 La1 C20 146.92(9) . . ?
C1 La1 C20 170.43(8) . . ?
C18 La1 C20 50.79(9) . . ?
C17 La1 C20 59.06(9) . . ?
C8 La1 C20 123.56(9) . . ?
C19 La1 C20 27.42(8) . . ?
C16 La1 C20 51.34(9) . . ?
C2 La1 C20 142.01(9) . . ?
C7 La1 C20 121.45(9) . . ?
C26 La1 C20 79.08(14) . . ?
C25 La1 H1M 73.2(13) . . ?
C13 La1 H1M 81.7(10) . . ?
C1 La1 H1M 73.9(5) . . ?
C18 La1 H1M 75.4(2) . . ?
C17 La1 H1M 92.0(7) . . ?
C8 La1 H1M 110.8(10) . . ?
C19 La1 H1M 88.9(4) . . ?
C16 La1 H1M 120.2(7) . . ?
C2 La1 H1M 99.53(18) . . ?
C7 La1 H1M 122.8(6) . . ?
C26 La1 H1M 98.7(12) . . ?
C20 La1 H1M 115.7(5) . . ?
C1 Si1 C14 111.54(16) . . ?
C1 Si1 C15 107.79(14) . . ?
C14 Si1 C15 106.66(18) . . ?
C1 Si1 C18 115.68(13) . 2_755 ?
C14 Si1 C18 107.45(15) . 2_755 ?
C15 Si1 C18 107.28(15) . 2_755 ?
B1 N1 C21 122.3(3) . . ?
B1 N1 C23 122.7(3) . . ?
C21 N1 C23 114.5(3) . . ?
N1 B1 C16 123.9(3) . . ?
N1 B1 C20 124.0(3) . . ?
C16 B1 C20 112.1(3) . . ?
N1 B1 La1 124.3(2) . . ?
C16 B1 La1 69.12(16) . . ?
C20 B1 La1 71.34(16) . . ?
C13 C1 C2 104.8(3) . . ?
C13 C1 Si1 127.5(2) . . ?
C2 C1 Si1 126.1(2) . . ?
C13 C1 La1 74.58(16) . . ?
C2 C1 La1 78.86(17) . . ?
Si1 C1 La1 123.08(13) . . ?
C3 C2 C7 118.1(3) . . ?
C3 C2 C1 132.0(3) . . ?
C7 C2 C1 109.9(3) . . ?
C3 C2 La1 118.8(2) . . ?
C7 C2 La1 75.86(16) . . ?
C1 C2 La1 71.64(15) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 132.0(3) . . ?
C6 C7 C2 120.7(3) . . ?
C8 C7 C2 107.3(3) . . ?
C6 C7 La1 116.7(2) . . ?
C8 C7 La1 74.99(16) . . ?
C2 C7 La1 75.44(16) . . ?
C9 C8 C7 131.0(3) . . ?
C9 C8 C13 121.5(3) . . ?
C7 C8 C13 107.5(3) . . ?
C9 C8 La1 119.3(2) . . ?
C7 C8 La1 76.34(18) . . ?
C13 C8 La1 71.68(16) . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 122.1(4) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 117.4(3) . . ?
C12 C13 C1 132.2(3) . . ?
C8 C13 C1 110.3(3) . . ?
C12 C13 La1 109.96(19) . . ?
C8 C13 La1 79.05(18) . . ?
C1 C13 La1 75.57(17) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 B1 121.8(3) . . ?
C17 C16 La1 72.73(17) . . ?
B1 C16 La1 81.45(17) . . ?
C17 C16 H16 119.1 . . ?
B1 C16 H16 119.1 . . ?
La1 C16 H16 117.3 . . ?
C16 C17 C18 123.3(3) . . ?
C16 C17 La1 78.98(17) . . ?
C18 C17 La1 75.25(16) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
La1 C17 H17 118.0 . . ?
C19 C18 C17 116.9(3) . . ?
C19 C18 Si1 121.4(2) . 2_755 ?
C17 C18 Si1 121.1(2) . 2_755 ?
C19 C18 La1 78.52(15) . . ?
C17 C18 La1 75.33(16) . . ?
Si1 C18 La1 123.11(13) 2_755 . ?
C20 C19 C18 124.2(3) . . ?
C20 C19 La1 78.94(16) . . ?
C18 C19 La1 72.74(15) . . ?
C20 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
La1 C19 H19 121.4 . . ?
C19 C20 B1 121.4(3) . . ?
C19 C20 La1 73.64(16) . . ?
B1 C20 La1 79.22(17) . . ?
C19 C20 H20 119.3 . . ?
B1 C20 H20 119.3 . . ?
La1 C20 H20 118.6 . . ?
N1 C21 C22 113.1(3) . . ?
N1 C21 H21A 109.0 . . ?
C22 C21 H21A 108.9 . . ?
N1 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 114.3(4) . . ?
N1 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
N1 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C26 118.2(5) . 2_755 ?
C26 C25 La1 148.5(3) . 2_755 ?
C26 C25 La1 83.4(2) 2_755 2_755 ?
C26 C25 La1 83.4(2) . . ?
C26 C25 La1 148.5(3) 2_755 . ?
La1 C25 La1 88.27(14) 2_755 . ?
C27 C26 C25 130.0(4) . . ?
C27 C26 La1 158.6(4) . . ?
C25 C26 La1 67.3(2) . . ?
C26 C27 C28 94.1(6) . . ?
C26 C27 H27A 112.9 . . ?
C28 C27 H27A 112.9 . . ?
C26 C27 H27B 112.9 . . ?
C28 C27 H27B 112.9 . . ?
H27A C27 H27B 110.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C29 132.9(8) . 2_655 ?
C30 C29 H29A 104.0 . . ?
C29 C29 H29A 104.0 2_655 . ?
C30 C29 H29B 104.0 . . ?
C29 C29 H29B 104.0 2_655 . ?
H29A C29 H29B 105.5 . . ?
C29 C30 C31 124.6(9) . . ?
C29 C30 H30A 106.2 . . ?
C31 C30 H30A 106.2 . . ?
C29 C30 H30B 106.2 . . ?
C31 C30 H30B 106.2 . . ?
H30A C30 H30B 106.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C21 N1 B1 C16 6.6(5) . . . . ?
C23 N1 B1 C16 177.5(3) . . . . ?
C21 N1 B1 C20 -177.4(3) . . . . ?
C23 N1 B1 C20 -6.4(5) . . . . ?
C21 N1 B1 La1 93.1(4) . . . . ?
C23 N1 B1 La1 -96.0(4) . . . . ?
C25 La1 B1 N1 93.0(3) . . . . ?
C13 La1 B1 N1 -76.1(3) . . . . ?
C1 La1 B1 N1 -51.3(4) . . . . ?
C18 La1 B1 N1 179.8(3) . . . . ?
C17 La1 B1 N1 -146.4(3) . . . . ?
C8 La1 B1 N1 -59.9(3) . . . . ?
C19 La1 B1 N1 147.1(3) . . . . ?
C16 La1 B1 N1 -117.5(4) . . . . ?
C2 La1 B1 N1 -20.1(3) . . . . ?
C7 La1 B1 N1 -31.2(3) . . . . ?
C26 La1 B1 N1 64.5(3) . . . . ?
C20 La1 B1 N1 118.9(4) . . . . ?
C25 La1 B1 C16 -149.49(16) . . . . ?
C13 La1 B1 C16 41.4(2) . . . . ?
C1 La1 B1 C16 66.2(2) . . . . ?
C18 La1 B1 C16 -62.70(17) . . . . ?
C17 La1 B1 C16 -28.96(15) . . . . ?
C8 La1 B1 C16 57.62(18) . . . . ?
C19 La1 B1 C16 -95.39(19) . . . . ?
C2 La1 B1 C16 97.38(18) . . . . ?
C7 La1 B1 C16 86.32(17) . . . . ?
C26 La1 B1 C16 -178.02(18) . . . . ?
C20 La1 B1 C16 -123.6(3) . . . . ?
C25 La1 B1 C20 -25.87(19) . . . . ?
C13 La1 B1 C20 165.03(17) . . . . ?
C1 La1 B1 C20 -170.15(16) . . . . ?
C18 La1 B1 C20 60.93(18) . . . . ?
C17 La1 B1 C20 94.7(2) . . . . ?
C8 La1 B1 C20 -178.76(19) . . . . ?
C19 La1 B1 C20 28.23(17) . . . . ?
C16 La1 B1 C20 123.6(3) . . . . ?
C2 La1 B1 C20 -139.00(17) . . . . ?
C7 La1 B1 C20 -150.06(18) . . . . ?
C26 La1 B1 C20 -54.4(2) . . . . ?
C14 Si1 C1 C13 3.6(3) . . . . ?
C15 Si1 C1 C13 120.3(3) . . . . ?
C18 Si1 C1 C13 -119.6(3) 2_755 . . . ?
C14 Si1 C1 C2 -159.8(3) . . . . ?
C15 Si1 C1 C2 -43.0(3) . . . . ?
C18 Si1 C1 C2 77.0(3) 2_755 . . . ?
C14 Si1 C1 La1 99.32(19) . . . . ?
C15 Si1 C1 La1 -143.92(18) . . . . ?
C18 Si1 C1 La1 -23.9(2) 2_755 . . . ?
C25 La1 C1 C13 168.41(17) . . . . ?
C18 La1 C1 C13 54.2(2) . . . . ?
C17 La1 C1 C13 19.8(2) . . . . ?
C8 La1 C1 C13 -36.11(17) . . . . ?
C19 La1 C1 C13 81.5(3) . . . . ?
C16 La1 C1 C13 -14.3(2) . . . . ?
C2 La1 C1 C13 -108.9(2) . . . . ?
C7 La1 C1 C13 -74.41(19) . . . . ?
C26 La1 C1 C13 -162.10(19) . . . . ?
C20 La1 C1 C13 -77.9(6) . . . . ?
C25 La1 C1 C2 -82.65(18) . . . . ?
C13 La1 C1 C2 108.9(2) . . . . ?
C18 La1 C1 C2 163.17(16) . . . . ?
C17 La1 C1 C2 128.79(17) . . . . ?
C8 La1 C1 C2 72.83(18) . . . . ?
C19 La1 C1 C2 -169.6(2) . . . . ?
C16 La1 C1 C2 94.68(19) . . . . ?
C7 La1 C1 C2 34.53(17) . . . . ?
C26 La1 C1 C2 -53.16(19) . . . . ?
C20 La1 C1 C2 31.1(6) . . . . ?
C25 La1 C1 Si1 43.36(18) . . . . ?
C13 La1 C1 Si1 -125.0(3) . . . . ?
C18 La1 C1 Si1 -70.8(2) . . . . ?
C17 La1 C1 Si1 -105.20(17) . . . . ?
C8 La1 C1 Si1 -161.2(2) . . . . ?
C19 La1 C1 Si1 -43.6(4) . . . . ?
C16 La1 C1 Si1 -139.31(15) . . . . ?
C2 La1 C1 Si1 126.0(3) . . . . ?
C7 La1 C1 Si1 160.5(2) . . . . ?
C26 La1 C1 Si1 72.86(19) . . . . ?
C20 La1 C1 Si1 157.1(4) . . . . ?
C13 C1 C2 C3 -176.9(3) . . . . ?
Si1 C1 C2 C3 -10.5(5) . . . . ?
La1 C1 C2 C3 112.5(3) . . . . ?
C13 C1 C2 C7 3.8(3) . . . . ?
Si1 C1 C2 C7 170.2(2) . . . . ?
La1 C1 C2 C7 -66.8(2) . . . . ?
C13 C1 C2 La1 70.59(18) . . . . ?
Si1 C1 C2 La1 -123.0(2) . . . . ?
C25 La1 C2 C3 -24.3(2) . . . . ?
C13 La1 C2 C3 -168.1(3) . . . . ?
C1 La1 C2 C3 -128.5(3) . . . . ?
C18 La1 C2 C3 -170.4(2) . . . . ?
C17 La1 C2 C3 157.9(2) . . . . ?
C8 La1 C2 C3 151.7(3) . . . . ?
C19 La1 C2 C3 35.7(5) . . . . ?
C16 La1 C2 C3 126.2(2) . . . . ?
C7 La1 C2 C3 114.5(3) . . . . ?
C26 La1 C2 C3 -1.2(2) . . . . ?
C20 La1 C2 C3 59.5(3) . . . . ?
C25 La1 C2 C7 -138.8(2) . . . . ?
C13 La1 C2 C7 77.3(2) . . . . ?
C1 La1 C2 C7 117.0(3) . . . . ?
C18 La1 C2 C7 75.1(3) . . . . ?
C17 La1 C2 C7 43.4(2) . . . . ?
C8 La1 C2 C7 37.13(19) . . . . ?
C19 La1 C2 C7 -78.9(4) . . . . ?
C16 La1 C2 C7 11.7(2) . . . . ?
C26 La1 C2 C7 -115.7(2) . . . . ?
C20 La1 C2 C7 -55.0(3) . . . . ?
C25 La1 C2 C1 104.21(18) . . . . ?
C13 La1 C2 C1 -39.67(17) . . . . ?
C18 La1 C2 C1 -41.9(4) . . . . ?
C17 La1 C2 C1 -73.6(2) . . . . ?
C8 La1 C2 C1 -79.9(2) . . . . ?
C19 La1 C2 C1 164.1(3) . . . . ?
C16 La1 C2 C1 -105.29(18) . . . . ?
C7 La1 C2 C1 -117.0(3) . . . . ?
C26 La1 C2 C1 127.3(2) . . . . ?
C20 La1 C2 C1 -171.98(16) . . . . ?
C7 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C4 -178.2(3) . . . . ?
La1 C2 C3 C4 -87.5(3) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C3 C4 C5 C6 -3.1(6) . . . . ?
C4 C5 C6 C7 1.4(6) . . . . ?
C5 C6 C7 C8 -176.7(4) . . . . ?
C5 C6 C7 C2 1.4(5) . . . . ?
C5 C6 C7 La1 89.7(4) . . . . ?
C3 C2 C7 C6 -2.7(4) . . . . ?
C1 C2 C7 C6 176.7(3) . . . . ?
La1 C2 C7 C6 112.6(3) . . . . ?
C3 C2 C7 C8 175.8(3) . . . . ?
C1 C2 C7 C8 -4.7(3) . . . . ?
La1 C2 C7 C8 -68.8(2) . . . . ?
C3 C2 C7 La1 -115.3(3) . . . . ?
C1 C2 C7 La1 64.1(2) . . . . ?
C25 La1 C7 C6 -68.4(3) . . . . ?
C13 La1 C7 C6 166.9(3) . . . . ?
C1 La1 C7 C6 -152.9(3) . . . . ?
C18 La1 C7 C6 91.6(3) . . . . ?
C17 La1 C7 C6 93.5(3) . . . . ?
C8 La1 C7 C6 129.9(3) . . . . ?
C19 La1 C7 C6 40.7(3) . . . . ?
C16 La1 C7 C6 72.6(3) . . . . ?
C2 La1 C7 C6 -117.3(3) . . . . ?
C26 La1 C7 C6 -53.7(3) . . . . ?
C20 La1 C7 C6 26.4(3) . . . . ?
C25 La1 C7 C8 161.75(17) . . . . ?
C13 La1 C7 C8 37.01(17) . . . . ?
C1 La1 C7 C8 77.2(2) . . . . ?
C18 La1 C7 C8 -38.2(3) . . . . ?
C17 La1 C7 C8 -36.4(2) . . . . ?
C19 La1 C7 C8 -89.1(2) . . . . ?
C16 La1 C7 C8 -57.28(19) . . . . ?
C2 La1 C7 C8 112.8(3) . . . . ?
C26 La1 C7 C8 176.4(2) . . . . ?
C20 La1 C7 C8 -103.44(19) . . . . ?
C25 La1 C7 C2 49.0(2) . . . . ?
C13 La1 C7 C2 -75.8(2) . . . . ?
C1 La1 C7 C2 -35.55(18) . . . . ?
C18 La1 C7 C2 -151.03(18) . . . . ?
C17 La1 C7 C2 -149.16(18) . . . . ?
C8 La1 C7 C2 -112.8(3) . . . . ?
C19 La1 C7 C2 158.07(18) . . . . ?
C16 La1 C7 C2 -170.1(2) . . . . ?
C26 La1 C7 C2 63.6(2) . . . . ?
C20 La1 C7 C2 143.78(18) . . . . ?
C6 C7 C8 C9 4.6(6) . . . . ?
C2 C7 C8 C9 -173.7(3) . . . . ?
La1 C7 C8 C9 117.1(3) . . . . ?
C6 C7 C8 C13 -178.0(3) . . . . ?
C2 C7 C8 C13 3.7(3) . . . . ?
La1 C7 C8 C13 -65.4(2) . . . . ?
C6 C7 C8 La1 -112.6(4) . . . . ?
C2 C7 C8 La1 69.1(2) . . . . ?
C25 La1 C8 C9 -159.4(3) . . . . ?
C13 La1 C8 C9 116.4(4) . . . . ?
C1 La1 C8 C9 153.3(3) . . . . ?
C18 La1 C8 C9 25.4(3) . . . . ?
C17 La1 C8 C9 17.5(3) . . . . ?
C19 La1 C8 C9 -2.7(4) . . . . ?
C16 La1 C8 C9 -8.6(3) . . . . ?
C2 La1 C8 C9 -166.8(3) . . . . ?
C7 La1 C8 C9 -129.6(4) . . . . ?
C26 La1 C8 C9 -133.9(3) . . . . ?
C20 La1 C8 C9 -34.4(3) . . . . ?
C25 La1 C8 C7 -29.7(3) . . . . ?
C13 La1 C8 C7 -114.0(3) . . . . ?
C1 La1 C8 C7 -77.10(19) . . . . ?
C18 La1 C8 C7 155.00(17) . . . . ?
C17 La1 C8 C7 147.10(18) . . . . ?
C19 La1 C8 C7 126.97(18) . . . . ?
C16 La1 C8 C7 121.05(19) . . . . ?
C2 La1 C8 C7 -37.16(17) . . . . ?
C26 La1 C8 C7 -4.3(2) . . . . ?
C20 La1 C8 C7 95.26(19) . . . . ?
C25 La1 C8 C13 84.2(3) . . . . ?
C1 La1 C8 C13 36.86(17) . . . . ?
C18 La1 C8 C13 -91.05(18) . . . . ?
C17 La1 C8 C13 -98.94(18) . . . . ?
C19 La1 C8 C13 -119.08(18) . . . . ?
C16 La1 C8 C13 -125.00(19) . . . . ?
C2 La1 C8 C13 76.79(19) . . . . ?
C7 La1 C8 C13 114.0(3) . . . . ?
C26 La1 C8 C13 109.6(2) . . . . ?
C20 La1 C8 C13 -150.78(17) . . . . ?
C7 C8 C9 C10 179.5(3) . . . . ?
C13 C8 C9 C10 2.4(5) . . . . ?
La1 C8 C9 C10 -83.1(4) . . . . ?
C8 C9 C10 C11 3.3(5) . . . . ?
C9 C10 C11 C12 -4.7(6) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C12 C13 C8 5.4(5) . . . . ?
C11 C12 C13 C1 -178.5(3) . . . . ?
C11 C12 C13 La1 93.2(3) . . . . ?
C9 C8 C13 C12 -6.7(4) . . . . ?
C7 C8 C13 C12 175.5(3) . . . . ?
La1 C8 C13 C12 106.9(3) . . . . ?
C9 C8 C13 C1 176.3(3) . . . . ?
C7 C8 C13 C1 -1.4(3) . . . . ?
La1 C8 C13 C1 -70.0(2) . . . . ?
C9 C8 C13 La1 -113.7(3) . . . . ?
C7 C8 C13 La1 68.6(2) . . . . ?
C2 C1 C13 C12 -177.8(3) . . . . ?
Si1 C1 C13 C12 16.1(5) . . . . ?
La1 C1 C13 C12 -104.0(3) . . . . ?
C2 C1 C13 C8 -1.4(3) . . . . ?
Si1 C1 C13 C8 -167.6(2) . . . . ?
La1 C1 C13 C8 72.3(2) . . . . ?
C2 C1 C13 La1 -73.73(19) . . . . ?
Si1 C1 C13 La1 120.1(2) . . . . ?
C25 La1 C13 C12 114.3(2) . . . . ?
C1 La1 C13 C12 130.1(3) . . . . ?
C18 La1 C13 C12 -11.4(3) . . . . ?
C17 La1 C13 C12 -33.2(2) . . . . ?
C8 La1 C13 C12 -115.4(3) . . . . ?
C19 La1 C13 C12 -18.7(3) . . . . ?
C16 La1 C13 C12 -61.6(2) . . . . ?
C2 La1 C13 C12 169.3(3) . . . . ?
C7 La1 C13 C12 -151.6(3) . . . . ?
C26 La1 C13 C12 152.8(2) . . . . ?
C20 La1 C13 C12 -67.2(3) . . . . ?
C25 La1 C13 C8 -130.34(18) . . . . ?
C1 La1 C13 C8 -114.5(3) . . . . ?
C18 La1 C13 C8 103.93(18) . . . . ?
C17 La1 C13 C8 82.15(18) . . . . ?
C19 La1 C13 C8 96.6(2) . . . . ?
C16 La1 C13 C8 53.78(18) . . . . ?
C2 La1 C13 C8 -75.34(19) . . . . ?
C7 La1 C13 C8 -36.21(17) . . . . ?
C26 La1 C13 C8 -91.9(2) . . . . ?
C20 La1 C13 C8 48.2(3) . . . . ?
C25 La1 C13 C1 -15.8(2) . . . . ?
C18 La1 C13 C1 -141.58(17) . . . . ?
C17 La1 C13 C1 -163.36(17) . . . . ?
C8 La1 C13 C1 114.5(3) . . . . ?
C19 La1 C13 C1 -148.86(17) . . . . ?
C16 La1 C13 C1 168.28(17) . . . . ?
C2 La1 C13 C1 39.16(16) . . . . ?
C7 La1 C13 C1 78.29(19) . . . . ?
C26 La1 C13 C1 22.6(2) . . . . ?
C20 La1 C13 C1 162.67(17) . . . . ?
N1 B1 C16 C17 -178.4(3) . . . . ?
C20 B1 C16 C17 5.1(4) . . . . ?
La1 B1 C16 C17 63.5(2) . . . . ?
N1 B1 C16 La1 118.1(3) . . . . ?
C20 B1 C16 La1 -58.4(2) . . . . ?
C25 La1 C16 C17 -87.9(2) . . . . ?
C13 La1 C16 C17 88.34(19) . . . . ?
C1 La1 C16 C17 95.42(19) . . . . ?
C18 La1 C16 C17 -29.12(17) . . . . ?
C8 La1 C16 C17 112.08(19) . . . . ?
C19 La1 C16 C17 -63.21(18) . . . . ?
C2 La1 C16 C17 130.81(18) . . . . ?
C7 La1 C16 C17 136.41(19) . . . . ?
C26 La1 C16 C17 -124.8(2) . . . . ?
C20 La1 C16 C17 -95.6(2) . . . . ?
C25 La1 C16 B1 39.3(2) . . . . ?
C13 La1 C16 B1 -144.47(17) . . . . ?
C1 La1 C16 B1 -137.39(17) . . . . ?
C18 La1 C16 B1 98.08(19) . . . . ?
C17 La1 C16 B1 127.2(3) . . . . ?
C8 La1 C16 B1 -120.73(18) . . . . ?
C19 La1 C16 B1 63.98(17) . . . . ?
C2 La1 C16 B1 -102.00(18) . . . . ?
C7 La1 C16 B1 -96.40(18) . . . . ?
C26 La1 C16 B1 2.4(2) . . . . ?
C20 La1 C16 B1 31.61(16) . . . . ?
B1 C16 C17 C18 -3.9(4) . . . . ?
La1 C16 C17 C18 64.0(3) . . . . ?
B1 C16 C17 La1 -67.9(3) . . . . ?
C25 La1 C17 C16 112.73(19) . . . . ?
C13 La1 C17 C16 -94.20(19) . . . . ?
C1 La1 C17 C16 -103.95(19) . . . . ?
C18 La1 C17 C16 129.0(3) . . . . ?
C8 La1 C17 C16 -65.22(19) . . . . ?
C19 La1 C17 C16 97.0(2) . . . . ?
C2 La1 C17 C16 -69.8(2) . . . . ?
C7 La1 C17 C16 -48.7(2) . . . . ?
C26 La1 C17 C16 78.9(2) . . . . ?
C20 La1 C17 C16 64.97(18) . . . . ?
C25 La1 C17 C18 -16.3(2) . . . . ?
C13 La1 C17 C18 136.78(18) . . . . ?
C1 La1 C17 C18 127.02(17) . . . . ?
C8 La1 C17 C18 165.75(18) . . . . ?
C19 La1 C17 C18 -31.98(16) . . . . ?
C16 La1 C17 C18 -129.0(3) . . . . ?
C2 La1 C17 C18 161.18(16) . . . . ?
C7 La1 C17 C18 -177.71(17) . . . . ?
C26 La1 C17 C18 -50.2(2) . . . . ?
C20 La1 C17 C18 -64.05(18) . . . . ?
C16 C17 C18 C19 2.9(4) . . . . ?
La1 C17 C18 C19 68.7(2) . . . . ?
C16 C17 C18 Si1 174.1(2) . . . 2_755 ?
La1 C17 C18 Si1 -120.11(19) . . . 2_755 ?
C16 C17 C18 La1 -65.8(3) . . . . ?
C25 La1 C18 C19 44.31(17) . . . . ?
C13 La1 C18 C19 -170.90(16) . . . . ?
C1 La1 C18 C19 162.64(15) . . . . ?
C17 La1 C18 C19 -122.0(3) . . . . ?
C8 La1 C18 C19 -138.27(17) . . . . ?
C16 La1 C18 C19 -94.02(19) . . . . ?
C2 La1 C18 C19 -169.1(2) . . . . ?
C7 La1 C18 C19 -118.54(19) . . . . ?
C26 La1 C18 C19 22.7(2) . . . . ?
C20 La1 C18 C19 -26.52(16) . . . . ?
C25 La1 C18 C17 166.34(18) . . . . ?
C13 La1 C18 C17 -48.9(2) . . . . ?
C1 La1 C18 C17 -75.3(2) . . . . ?
C8 La1 C18 C17 -16.2(2) . . . . ?
C19 La1 C18 C17 122.0(3) . . . . ?
C16 La1 C18 C17 28.00(17) . . . . ?
C2 La1 C18 C17 -47.1(4) . . . . ?
C7 La1 C18 C17 3.5(3) . . . . ?
C26 La1 C18 C17 144.8(2) . . . . ?
C20 La1 C18 C17 95.5(2) . . . . ?
C25 La1 C18 Si1 -75.88(17) . . . 2_755 ?
C13 La1 C18 Si1 68.91(18) . . . 2_755 ?
C1 La1 C18 Si1 42.5(2) . . . 2_755 ?
C17 La1 C18 Si1 117.8(3) . . . 2_755 ?
C8 La1 C18 Si1 101.55(17) . . . 2_755 ?
C19 La1 C18 Si1 -120.2(3) . . . 2_755 ?
C16 La1 C18 Si1 145.8(2) . . . 2_755 ?
C2 La1 C18 Si1 70.7(3) . . . 2_755 ?
C7 La1 C18 Si1 121.27(17) . . . 2_755 ?
C26 La1 C18 Si1 -97.4(2) . . . 2_755 ?
C20 La1 C18 Si1 -146.7(2) . . . 2_755 ?
C17 C18 C19 C20 -3.9(4) . . . . ?
Si1 C18 C19 C20 -175.0(2) 2_755 . . . ?
La1 C18 C19 C20 63.0(3) . . . . ?
C17 C18 C19 La1 -66.9(2) . . . . ?
Si1 C18 C19 La1 121.95(19) 2_755 . . . ?
C25 La1 C19 C20 95.1(2) . . . . ?
C13 La1 C19 C20 -117.5(2) . . . . ?
C1 La1 C19 C20 -172.7(2) . . . . ?
C18 La1 C19 C20 -131.3(3) . . . . ?
C17 La1 C19 C20 -98.5(2) . . . . ?
C8 La1 C19 C20 -72.0(2) . . . . ?
C16 La1 C19 C20 -65.20(19) . . . . ?
C2 La1 C19 C20 32.7(5) . . . . ?
C7 La1 C19 C20 -27.2(3) . . . . ?
C26 La1 C19 C20 69.2(2) . . . . ?
C25 La1 C19 C18 -133.57(18) . . . . ?
C13 La1 C19 C18 13.8(2) . . . . ?
C1 La1 C19 C18 -41.4(3) . . . . ?
C17 La1 C19 C18 32.76(16) . . . . ?
C8 La1 C19 C18 59.3(2) . . . . ?
C16 La1 C19 C18 66.11(17) . . . . ?
C2 La1 C19 C18 164.1(3) . . . . ?
C7 La1 C19 C18 104.1(2) . . . . ?
C26 La1 C19 C18 -159.50(19) . . . . ?
C20 La1 C19 C18 131.3(3) . . . . ?
C18 C19 C20 B1 5.8(4) . . . . ?
La1 C19 C20 B1 65.9(3) . . . . ?
C18 C19 C20 La1 -60.1(2) . . . . ?
N1 B1 C20 C19 177.5(3) . . . . ?
C16 B1 C20 C19 -6.0(4) . . . . ?
La1 B1 C20 C19 -63.1(2) . . . . ?
N1 B1 C20 La1 -119.4(3) . . . . ?
C16 B1 C20 La1 57.1(2) . . . . ?
C25 La1 C20 C19 -78.02(19) . . . . ?
C13 La1 C20 C19 103.1(2) . . . . ?
C1 La1 C20 C19 166.1(5) . . . . ?
C18 La1 C20 C19 27.79(17) . . . . ?
C17 La1 C20 C19 62.54(19) . . . . ?
C8 La1 C20 C19 128.99(18) . . . . ?
C16 La1 C20 C19 95.9(2) . . . . ?
C2 La1 C20 C19 -169.51(17) . . . . ?
C7 La1 C20 C19 163.05(18) . . . . ?
C26 La1 C20 C19 -107.9(2) . . . . ?
C25 La1 C20 B1 154.5(2) . . . . ?
C13 La1 C20 B1 -24.4(3) . . . . ?
C1 La1 C20 B1 38.6(6) . . . . ?
C18 La1 C20 B1 -99.7(2) . . . . ?
C17 La1 C20 B1 -64.96(19) . . . . ?
C8 La1 C20 B1 1.5(2) . . . . ?
C19 La1 C20 B1 -127.5(3) . . . . ?
C16 La1 C20 B1 -31.60(18) . . . . ?
C2 La1 C20 B1 63.0(2) . . . . ?
C7 La1 C20 B1 35.5(2) . . . . ?
C26 La1 C20 B1 124.6(2) . . . . ?
B1 N1 C21 C22 94.2(4) . . . . ?
C23 N1 C21 C22 -77.4(5) . . . . ?
B1 N1 C23 C24 113.7(5) . . . . ?
C21 N1 C23 C24 -74.7(6) . . . . ?
C13 La1 C25 C26 90.4(3) . . . . ?
C1 La1 C25 C26 82.3(3) . . . . ?
C18 La1 C25 C26 -137.1(3) . . . . ?
C17 La1 C25 C26 -129.2(3) . . . . ?
C8 La1 C25 C26 47.0(3) . . . . ?
C19 La1 C25 C26 -116.7(3) . . . . ?
C16 La1 C25 C26 -94.9(3) . . . . ?
C2 La1 C25 C26 52.6(3) . . . . ?
C7 La1 C25 C26 31.0(3) . . . . ?
C20 La1 C25 C26 -88.7(3) . . . . ?
C13 La1 C25 C26 -133.5(5) . . . 2_755 ?
C1 La1 C25 C26 -141.6(5) . . . 2_755 ?
C18 La1 C25 C26 -1.0(5) . . . 2_755 ?
C17 La1 C25 C26 6.9(5) . . . 2_755 ?
C8 La1 C25 C26 -176.9(4) . . . 2_755 ?
C19 La1 C25 C26 19.4(5) . . . 2_755 ?
C16 La1 C25 C26 41.2(5) . . . 2_755 ?
C2 La1 C25 C26 -171.3(5) . . . 2_755 ?
C7 La1 C25 C26 167.1(5) . . . 2_755 ?
C26 La1 C25 C26 136.1(6) . . . 2_755 ?
C20 La1 C25 C26 47.4(5) . . . 2_755 ?
C13 La1 C25 La1 -59.10(11) . . . 2_755 ?
C1 La1 C25 La1 -67.22(7) . . . 2_755 ?
C18 La1 C25 La1 73.33(6) . . . 2_755 ?
C17 La1 C25 La1 81.28(9) . . . 2_755 ?
C8 La1 C25 La1 -102.49(17) . . . 2_755 ?
C19 La1 C25 La1 93.78(7) . . . 2_755 ?
C16 La1 C25 La1 115.61(9) . . . 2_755 ?
C2 La1 C25 La1 -96.97(7) . . . 2_755 ?
C7 La1 C25 La1 -118.56(9) . . . 2_755 ?
C26 La1 C25 La1 -149.5(3) . . . 2_755 ?
C20 La1 C25 La1 121.73(6) . . . 2_755 ?
C26 C25 C26 C27 39.3(6) 2_755 . . . ?
La1 C25 C26 C27 -89.3(8) 2_755 . . . ?
La1 C25 C26 C27 -165.0(7) . . . . ?
C26 C25 C26 La1 -155.70(16) 2_755 . . . ?
La1 C25 C26 La1 75.7(5) 2_755 . . . ?
C25 La1 C26 C27 147.2(15) . . . . ?
C13 La1 C26 C27 31.5(13) . . . . ?
C1 La1 C26 C27 42.7(13) . . . . ?
C18 La1 C26 C27 -164.3(13) . . . . ?
C17 La1 C26 C27 -139.7(12) . . . . ?
C8 La1 C26 C27 -4.4(14) . . . . ?
C19 La1 C26 C27 -153.6(13) . . . . ?
C16 La1 C26 C27 -104.8(13) . . . . ?
C2 La1 C26 C27 19.3(13) . . . . ?
C7 La1 C26 C27 -6.5(13) . . . . ?
C20 La1 C26 C27 -127.6(13) . . . . ?
C13 La1 C26 C25 -115.7(2) . . . . ?
C1 La1 C26 C25 -104.5(2) . . . . ?
C18 La1 C26 C25 48.5(3) . . . . ?
C17 La1 C26 C25 73.1(3) . . . . ?
C8 La1 C26 C25 -151.56(18) . . . . ?
C19 La1 C26 C25 59.2(2) . . . . ?
C16 La1 C26 C25 108.1(2) . . . . ?
C2 La1 C26 C25 -127.9(2) . . . . ?
C7 La1 C26 C25 -153.6(2) . . . . ?
C20 La1 C26 C25 85.2(2) . . . . ?
C25 C26 C27 C28 -142.4(7) . . . . ?
La1 C26 C27 C28 78.3(14) . . . . ?
C29 C29 C30 C31 -159.6(7) 2_655 . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.62
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.154
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.149
####################################################################### 
# 
# 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_3-Gd
_database_code_depnum_ccdc_archive 'CCDC 1518452'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_audit_creation_date             2016-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H74 B2 Gd2 N2 O2 Si2'
_chemical_formula_sum            'C56 H74 B2 Gd2 N2 O2 Si2'
_chemical_formula_weight         1199.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   17.2378(19)
_cell_length_b                   17.577(2)
_cell_length_c                   19.014(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.300(2)
_cell_angle_gamma                90
_cell_volume                     5250.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6256
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.189
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.552
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0677 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.7988.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25567
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.600
_diffrn_reflns_theta_min         1.739
_diffrn_ambient_temperature      140.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6089
_reflns_number_total             8020
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.948
_refine_diff_density_min         -1.539
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         8020
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.012
_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)+(0.0515P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C21 \\sim C22: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
3.a Ternary CH refined with riding coordinates:
 C17(H17), C19(H19), C20(H20)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Gd1 Gd 0.92977(2) 0.18642(2) 0.80051(2) 0.01442(5) Uani 1 1 d . . . . .
N1 N 0.9295(2) 0.29822(18) 0.99761(19) 0.0262(7) Uani 1 1 d . . . . .
O1 O 0.87022(18) 0.31421(14) 0.77068(15) 0.0259(6) Uani 1 1 d . . . . .
Si1 Si 0.83862(6) 0.08315(5) 0.59571(5) 0.01640(18) Uani 1 1 d . . . . .
B1 B 0.9743(3) 0.2507(2) 0.9657(2) 0.0209(8) Uani 1 1 d . . . . .
C1 C 0.8205(2) 0.10368(19) 0.68361(18) 0.0160(6) Uani 1 1 d . . . . .
C2 C 0.8422(2) 0.05477(19) 0.75020(17) 0.0151(6) Uani 1 1 d . . . . .
C3 C 0.8958(2) -0.0100(2) 0.7754(2) 0.0199(7) Uani 1 1 d . . . . .
H3 H 0.9282 -0.0260 0.7480 0.024 Uiso 1 1 calc R . . . .
C4 C 0.9007(2) -0.0495(2) 0.8396(2) 0.0228(7) Uani 1 1 d . . . . .
H4 H 0.9354 -0.0938 0.8548 0.027 Uiso 1 1 calc R . . . .
C5 C 0.8560(2) -0.0262(2) 0.8832(2) 0.0250(8) Uani 1 1 d . . . . .
H5 H 0.8595 -0.0553 0.9266 0.030 Uiso 1 1 calc R . . . .
C6 C 0.8072(2) 0.0385(2) 0.86344(19) 0.0221(7) Uani 1 1 d . . . . .
H6 H 0.7783 0.0551 0.8938 0.026 Uiso 1 1 calc R . . . .
C7 C 0.8002(2) 0.08030(19) 0.79763(18) 0.0175(6) Uani 1 1 d . . . . .
C8 C 0.7504(2) 0.1455(2) 0.76018(19) 0.0187(6) Uani 1 1 d . . . . .
C9 C 0.6915(2) 0.1889(2) 0.7776(2) 0.0257(8) Uani 1 1 d . . . . .
H9 H 0.6856 0.1812 0.8246 0.031 Uiso 1 1 calc R . . . .
C10 C 0.6431(2) 0.2423(2) 0.7257(2) 0.0303(9) Uani 1 1 d . . . . .
H10 H 0.6027 0.2712 0.7365 0.036 Uiso 1 1 calc R . . . .
C11 C 0.6524(3) 0.2550(2) 0.6564(2) 0.0276(8) Uani 1 1 d . . . . .
H11 H 0.6179 0.2922 0.6211 0.033 Uiso 1 1 calc R . . . .
C12 C 0.7104(2) 0.2147(2) 0.6389(2) 0.0217(7) Uani 1 1 d . . . . .
H12 H 0.7171 0.2253 0.5927 0.026 Uiso 1 1 calc R . . . .
C13 C 0.7603(2) 0.1574(2) 0.68986(18) 0.0171(6) Uani 1 1 d . . . . .
C14 C 0.7352(2) 0.0967(2) 0.5090(2) 0.0263(8) Uani 1 1 d . . . . .
H14A H 0.6882 0.0777 0.5205 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.7369 0.0685 0.4651 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.7266 0.1509 0.4961 0.039 Uiso 1 1 calc GR . . . .
C15 C 0.8673(2) -0.0189(2) 0.5917(2) 0.0230(7) Uani 1 1 d . . . . .
H15A H 0.9263 -0.0275 0.6284 0.034 Uiso 1 1 calc GR . . . .
H15B H 0.8612 -0.0311 0.5394 0.034 Uiso 1 1 calc GR . . . .
H15C H 0.8293 -0.0514 0.6051 0.034 Uiso 1 1 calc GR . . . .
C16 C 1.0393(2) 0.2782(2) 0.93546(19) 0.0203(7) Uani 1 1 d . . . . .
H16 H 1.0461 0.3312 0.9299 0.024 Uiso 1 1 calc R . . . .
C17 C 1.0881(2) 0.2267(2) 0.91607(18) 0.0184(6) Uani 1 1 d . . . . .
H17 H 1.1316 0.2479 0.8993 0.022 Uiso 1 1 calc R . . . .
C18 C 1.0803(2) 0.14591(19) 0.91685(17) 0.0162(6) Uani 1 1 d . . . . .
C19 C 1.0150(2) 0.1175(2) 0.93752(18) 0.0175(6) Uani 1 1 d . . . . .
H19 H 1.0092 0.0612 0.9404 0.021 Uiso 1 1 calc R . . . .
C20 C 0.9604(2) 0.1639(2) 0.95592(18) 0.0202(7) Uani 1 1 d . . . . .
H20 H 0.9153 0.1398 0.9687 0.024 Uiso 1 1 calc R . . . .
C21 C 0.9461(4) 0.3792(3) 1.0129(3) 0.0441(11) Uani 1 1 d . U . . .
H21A H 0.8928 0.4070 0.9827 0.053 Uiso 1 1 calc R . . . .
H21B H 0.9884 0.3947 0.9928 0.053 Uiso 1 1 calc R . . . .
C22 C 0.9773(4) 0.4051(3) 1.0936(3) 0.0599(13) Uani 1 1 d . U . . .
H22A H 0.9344 0.3943 1.1136 0.090 Uiso 1 1 calc GR . . . .
H22B H 0.9882 0.4600 1.0960 0.090 Uiso 1 1 calc GR . . . .
H22C H 1.0302 0.3783 1.1249 0.090 Uiso 1 1 calc GR . . . .
C23 C 0.8644(3) 0.2669(2) 1.0197(2) 0.0303(9) Uani 1 1 d . . . . .
H23A H 0.8291 0.2305 0.9795 0.036 Uiso 1 1 calc R . . . .
H23B H 0.8267 0.3087 1.0215 0.036 Uiso 1 1 calc R . . . .
C24 C 0.9001(3) 0.2262(3) 1.0978(3) 0.0386(10) Uani 1 1 d . . . . .
H24A H 0.9338 0.1821 1.0954 0.058 Uiso 1 1 calc GR . . . .
H24B H 0.8530 0.2091 1.1101 0.058 Uiso 1 1 calc GR . . . .
H24C H 0.9363 0.2613 1.1379 0.058 Uiso 1 1 calc GR . . . .
C25 C 0.8241(3) 0.3553(2) 0.8078(2) 0.0317(9) Uani 1 1 d . . . . .
H25A H 0.8384 0.3351 0.8603 0.038 Uiso 1 1 calc R . . . .
H25B H 0.7619 0.3508 0.7774 0.038 Uiso 1 1 calc R . . . .
C26 C 0.8521(3) 0.4364(3) 0.8114(3) 0.0408(10) Uani 1 1 d . . . . .
H26A H 0.8946 0.4491 0.8639 0.049 Uiso 1 1 calc R . . . .
H26B H 0.8029 0.4712 0.7980 0.049 Uiso 1 1 calc R . . . .
C27 C 0.8908(3) 0.4431(2) 0.7536(3) 0.0344(9) Uani 1 1 d . . . . .
H27A H 0.9528 0.4523 0.7798 0.041 Uiso 1 1 calc R . . . .
H27B H 0.8641 0.4850 0.7168 0.041 Uiso 1 1 calc R . . . .
C28 C 0.8725(3) 0.3672(2) 0.7130(2) 0.0316(9) Uani 1 1 d . . . . .
H28A H 0.8172 0.3682 0.6673 0.038 Uiso 1 1 calc R . . . .
H28B H 0.9179 0.3534 0.6961 0.038 Uiso 1 1 calc R . . . .
H H 1.0000 0.247(3) 0.7500 0.005(11) Uiso 1 2 d S T P . .
HA H 1.0000 0.129(3) 0.7500 0.029(16) Uiso 1 2 d S T P . .


_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
Gd1 Gd1 3.6578(4) 2_756 ?
Gd1 O1 2.438(3) . ?
Gd1 C1 2.675(3) . ?
Gd1 C2 2.713(3) . ?
Gd1 C7 2.893(3) . ?
Gd1 C8 2.951(3) . ?
Gd1 C13 2.857(3) . ?
Gd1 C16 2.960(3) . ?
Gd1 C17 2.801(3) . ?
Gd1 C18 2.722(3) . ?
Gd1 C19 2.695(3) . ?
Gd1 C20 2.807(3) . ?
Gd1 H 2.12(2) . ?
Gd1 HA 2.09(3) . ?
N1 B1 1.431(5) . ?
N1 C21 1.458(5) . ?
N1 C23 1.460(5) . ?
O1 C25 1.455(5) . ?
O1 C28 1.453(4) . ?
Si1 C1 1.857(3) . ?
Si1 C14 1.880(4) . ?
Si1 C15 1.870(4) . ?
Si1 C18 1.871(4) 2_756 ?
B1 C16 1.533(5) . ?
B1 C20 1.542(6) . ?
C1 C2 1.447(4) . ?
C1 C13 1.444(5) . ?
C2 C3 1.419(5) . ?
C2 C7 1.440(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.407(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.413(5) . ?
C7 C8 1.433(5) . ?
C8 C9 1.414(5) . ?
C8 C13 1.431(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.417(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.427(5) . ?
C18 Si1 1.871(4) 2_756 ?
C18 C19 1.426(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.394(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.473(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.530(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.497(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.507(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.508(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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
Gd1 Gd1 H 30.3(11) 2_756 . ?
Gd1 Gd1 HA 28.9(14) 2_756 . ?
O1 Gd1 Gd1 100.62(7) . 2_756 ?
O1 Gd1 C1 102.86(10) . . ?
O1 Gd1 C2 125.73(10) . . ?
O1 Gd1 C7 109.99(10) . . ?
O1 Gd1 C8 82.43(10) . . ?
O1 Gd1 C13 77.77(10) . . ?
O1 Gd1 C16 75.93(10) . . ?
O1 Gd1 C17 97.51(10) . . ?
O1 Gd1 C18 126.83(10) . . ?
O1 Gd1 C19 130.46(10) . . ?
O1 Gd1 C20 104.68(10) . . ?
O1 Gd1 H 72.2(10) . . ?
O1 Gd1 HA 127.3(13) . . ?
C1 Gd1 Gd1 87.45(7) . 2_756 ?
C1 Gd1 C2 31.14(9) . . ?
C1 Gd1 C7 50.19(9) . . ?
C1 Gd1 C8 49.29(9) . . ?
C1 Gd1 C13 30.02(9) . . ?
C1 Gd1 C16 174.99(10) . . ?
C1 Gd1 C17 156.18(10) . . ?
C1 Gd1 C18 130.00(10) . . ?
C1 Gd1 C19 118.46(10) . . ?
C1 Gd1 C20 124.15(10) . . ?
C1 Gd1 H 103.6(6) . . ?
C1 Gd1 HA 72.5(7) . . ?
C2 Gd1 Gd1 101.98(7) . 2_756 ?
C2 Gd1 C7 29.55(9) . . ?
C2 Gd1 C8 47.86(10) . . ?
C2 Gd1 C13 48.39(10) . . ?
C2 Gd1 C16 146.53(9) . . ?
C2 Gd1 C17 135.53(10) . . ?
C2 Gd1 C18 105.64(10) . . ?
C2 Gd1 C20 95.02(10) . . ?
C2 Gd1 H 127.6(9) . . ?
C2 Gd1 HA 76.7(13) . . ?
C7 Gd1 Gd1 131.51(7) . 2_756 ?
C7 Gd1 C8 28.37(9) . . ?
C7 Gd1 C16 125.43(9) . . ?
C7 Gd1 H 153.8(6) . . ?
C7 Gd1 HA 105.6(13) . . ?
C8 Gd1 Gd1 135.44(6) . 2_756 ?
C8 Gd1 C16 125.74(9) . . ?
C8 Gd1 H 137.6(3) . . ?
C8 Gd1 HA 120.4(9) . . ?
C13 Gd1 Gd1 108.09(7) . 2_756 ?
C13 Gd1 C7 47.43(9) . . ?
C13 Gd1 C8 28.47(9) . . ?
C13 Gd1 C16 146.07(10) . . ?
C13 Gd1 H 110.99(7) . . ?
C13 Gd1 HA 100.7(5) . . ?
C16 Gd1 Gd1 97.55(7) . 2_756 ?
C16 Gd1 H 80.7(6) . . ?
C16 Gd1 HA 112.2(7) . . ?
C17 Gd1 Gd1 76.69(7) . 2_756 ?
C17 Gd1 C7 132.34(9) . . ?
C17 Gd1 C8 147.57(9) . . ?
C17 Gd1 C13 173.72(10) . . ?
C17 Gd1 C16 27.65(10) . . ?
C17 Gd1 C20 60.62(10) . . ?
C17 Gd1 H 70.95(14) . . ?
C17 Gd1 HA 85.4(5) . . ?
C18 Gd1 Gd1 79.11(7) . 2_756 ?
C18 Gd1 C7 108.49(10) . . ?
C18 Gd1 C8 133.92(10) . . ?
C18 Gd1 C13 153.59(10) . . ?
C18 Gd1 C16 51.94(10) . . ?
C18 Gd1 C17 29.91(10) . . ?
C18 Gd1 C20 53.43(10) . . ?
C18 Gd1 H 88.2(4) . . ?
C18 Gd1 HA 73.0(2) . . ?
C19 Gd1 Gd1 106.98(7) . 2_756 ?
C19 Gd1 C2 87.75(10) . . ?
C19 Gd1 C7 80.70(10) . . ?
C19 Gd1 C8 103.77(10) . . ?
C19 Gd1 C13 128.13(10) . . ?
C19 Gd1 C16 60.47(10) . . ?
C19 Gd1 C17 52.22(10) . . ?
C19 Gd1 C18 30.51(9) . . ?
C19 Gd1 C20 29.27(10) . . ?
C19 Gd1 H 118.6(3) . . ?
C19 Gd1 HA 92.2(8) . . ?
C20 Gd1 Gd1 132.38(7) . 2_756 ?
C20 Gd1 C7 74.85(10) . . ?
C20 Gd1 C8 87.86(10) . . ?
C20 Gd1 C13 116.27(10) . . ?
C20 Gd1 C16 52.24(10) . . ?
C20 Gd1 H 130.8(3) . . ?
C20 Gd1 HA 121.5(8) . . ?
H Gd1 HA 59.2(19) . . ?
B1 N1 C21 124.0(3) . . ?
B1 N1 C23 121.0(3) . . ?
C21 N1 C23 115.0(3) . . ?
C25 O1 Gd1 127.3(2) . . ?
C28 O1 Gd1 128.8(2) . . ?
C28 O1 C25 103.8(3) . . ?
C1 Si1 C14 108.36(16) . . ?
C1 Si1 C15 111.60(16) . . ?
C1 Si1 C18 114.28(15) . 2_756 ?
C15 Si1 C14 104.86(17) . . ?
C15 Si1 C18 109.66(16) . 2_756 ?
C18 Si1 C14 107.56(16) 2_756 . ?
N1 B1 C16 125.4(4) . . ?
N1 B1 C20 123.0(3) . . ?
C16 B1 C20 111.5(3) . . ?
Si1 C1 Gd1 122.12(15) . . ?
C2 C1 Gd1 75.87(17) . . ?
C2 C1 Si1 126.4(2) . . ?
C13 C1 Gd1 81.96(19) . . ?
C13 C1 Si1 126.4(2) . . ?
C13 C1 C2 104.6(3) . . ?
C1 C2 Gd1 72.99(18) . . ?
C3 C2 Gd1 112.0(2) . . ?
C3 C2 C1 132.1(3) . . ?
C3 C2 C7 117.6(3) . . ?
C7 C2 Gd1 82.16(19) . . ?
C7 C2 C1 110.3(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 Gd1 68.28(18) . . ?
C6 C7 Gd1 122.3(2) . . ?
C6 C7 C2 120.7(3) . . ?
C6 C7 C8 132.2(3) . . ?
C8 C7 Gd1 78.07(19) . . ?
C8 C7 C2 106.9(3) . . ?
C7 C8 Gd1 73.56(19) . . ?
C9 C8 Gd1 125.7(2) . . ?
C9 C8 C7 131.0(3) . . ?
C9 C8 C13 120.8(3) . . ?
C13 C8 Gd1 72.10(18) . . ?
C13 C8 C7 107.7(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.9(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C1 C13 Gd1 68.01(17) . . ?
C8 C13 Gd1 79.43(19) . . ?
C8 C13 C1 110.3(3) . . ?
C12 C13 Gd1 121.7(2) . . ?
C12 C13 C1 131.6(3) . . ?
C12 C13 C8 118.0(3) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Gd1 C16 H16 120.1 . . ?
B1 C16 Gd1 81.4(2) . . ?
B1 C16 H16 119.6 . . ?
C17 C16 Gd1 69.77(19) . . ?
C17 C16 B1 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
Gd1 C17 H17 117.4 . . ?
C16 C17 Gd1 82.6(2) . . ?
C16 C17 H17 117.4 . . ?
C16 C17 C18 125.2(3) . . ?
C18 C17 Gd1 71.98(19) . . ?
C18 C17 H17 117.4 . . ?
Si1 C18 Gd1 124.24(14) 2_756 . ?
C17 C18 Gd1 78.11(19) . . ?
C17 C18 Si1 120.4(2) . 2_756 ?
C19 C18 Gd1 73.68(19) . . ?
C19 C18 Si1 123.0(3) . 2_756 ?
C19 C18 C17 116.1(3) . . ?
Gd1 C19 H19 118.1 . . ?
C18 C19 Gd1 75.81(18) . . ?
C18 C19 H19 118.1 . . ?
C20 C19 Gd1 79.9(2) . . ?
C20 C19 C18 123.7(3) . . ?
C20 C19 H19 118.1 . . ?
Gd1 C20 H20 119.1 . . ?
B1 C20 Gd1 86.6(2) . . ?
B1 C20 H20 119.1 . . ?
C19 C20 Gd1 70.88(18) . . ?
C19 C20 B1 121.4(3) . . ?
C19 C20 H20 119.1 . . ?
N1 C21 H21A 107.8 . . ?
N1 C21 H21B 107.8 . . ?
N1 C21 C22 117.8(4) . . ?
H21A C21 H21B 107.2 . . ?
C22 C21 H21A 107.8 . . ?
C22 C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 108.8 . . ?
N1 C23 H23B 108.8 . . ?
N1 C23 C24 113.9(4) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 H25A 110.7 . . ?
O1 C25 H25B 110.7 . . ?
O1 C25 C26 105.3(3) . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 H25A 110.7 . . ?
C26 C25 H25B 110.7 . . ?
C25 C26 H26A 110.6 . . ?
C25 C26 H26B 110.6 . . ?
C25 C26 C27 105.8(3) . . ?
H26A C26 H26B 108.7 . . ?
C27 C26 H26A 110.6 . . ?
C27 C26 H26B 110.6 . . ?
C26 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
C26 C27 C28 104.1(3) . . ?
H27A C27 H27B 109.0 . . ?
C28 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
O1 C28 C27 104.2(3) . . ?
O1 C28 H28A 110.9 . . ?
O1 C28 H28B 110.9 . . ?
C27 C28 H28A 110.9 . . ?
C27 C28 H28B 110.9 . . ?
H28A C28 H28B 108.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C25 H25A N1 0.99 2.52 3.454(5) 158.2 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C25 C26 142.6(3) . . . . ?
Gd1 O1 C28 C27 -138.2(3) . . . . ?
Gd1 C1 C2 C3 -104.6(4) . . . . ?
Gd1 C1 C2 C7 74.6(2) . . . . ?
Gd1 C1 C13 C8 -68.9(2) . . . . ?
Gd1 C1 C13 C12 113.6(4) . . . . ?
Gd1 C2 C3 C4 97.8(3) . . . . ?
Gd1 C2 C7 C6 -115.6(3) . . . . ?
Gd1 C2 C7 C8 69.3(2) . . . . ?
Gd1 C7 C8 C9 -123.4(4) . . . . ?
Gd1 C7 C8 C13 64.5(2) . . . . ?
Gd1 C8 C9 C10 90.0(4) . . . . ?
Gd1 C8 C13 C1 61.6(2) . . . . ?
Gd1 C8 C13 C12 -120.4(3) . . . . ?
Gd1 C16 C17 C18 -61.7(3) . . . . ?
Gd1 C17 C18 Si1 122.9(2) . . . 2_756 ?
Gd1 C17 C18 C19 -65.0(3) . . . . ?
Gd1 C18 C19 C20 -67.2(3) . . . . ?
Gd1 C19 C20 B1 -73.4(3) . . . . ?
N1 B1 C16 Gd1 -129.3(4) . . . . ?
N1 B1 C16 C17 170.6(4) . . . . ?
N1 B1 C20 Gd1 126.3(3) . . . . ?
N1 B1 C20 C19 -168.6(3) . . . . ?
O1 C25 C26 C27 18.1(5) . . . . ?
Si1 C1 C2 Gd1 119.7(3) . . . . ?
Si1 C1 C2 C3 15.2(5) . . . . ?
Si1 C1 C2 C7 -165.7(2) . . . . ?
Si1 C1 C13 Gd1 -124.3(3) . . . . ?
Si1 C1 C13 C8 166.9(3) . . . . ?
Si1 C1 C13 C12 -10.7(6) . . . . ?
Si1 C18 C19 Gd1 -120.6(2) 2_756 . . . ?
Si1 C18 C19 C20 172.2(3) 2_756 . . . ?
B1 N1 C21 C22 -116.8(5) . . . . ?
B1 N1 C23 C24 79.5(5) . . . . ?
B1 C16 C17 Gd1 66.0(3) . . . . ?
B1 C16 C17 C18 4.3(5) . . . . ?
C1 C2 C3 C4 -175.7(3) . . . . ?
C1 C2 C7 Gd1 -68.5(2) . . . . ?
C1 C2 C7 C6 175.8(3) . . . . ?
C1 C2 C7 C8 0.8(4) . . . . ?
C2 C1 C13 Gd1 73.1(2) . . . . ?
C2 C1 C13 C8 4.2(4) . . . . ?
C2 C1 C13 C12 -173.4(4) . . . . ?
C2 C3 C4 C5 -2.1(5) . . . . ?
C2 C7 C8 Gd1 -62.7(2) . . . . ?
C2 C7 C8 C9 174.0(4) . . . . ?
C2 C7 C8 C13 1.8(4) . . . . ?
C3 C2 C7 Gd1 110.8(3) . . . . ?
C3 C2 C7 C6 -4.9(5) . . . . ?
C3 C2 C7 C8 -179.9(3) . . . . ?
C3 C4 C5 C6 -1.5(6) . . . . ?
C4 C5 C6 C7 1.9(5) . . . . ?
C5 C6 C7 Gd1 -80.9(4) . . . . ?
C5 C6 C7 C2 1.4(5) . . . . ?
C5 C6 C7 C8 175.0(4) . . . . ?
C6 C7 C8 Gd1 123.1(4) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?
C6 C7 C8 C13 -172.4(4) . . . . ?
C7 C2 C3 C4 5.2(5) . . . . ?
C7 C8 C9 C10 -170.6(4) . . . . ?
C7 C8 C13 Gd1 -65.5(2) . . . . ?
C7 C8 C13 C1 -3.8(4) . . . . ?
C7 C8 C13 C12 174.1(3) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C9 C8 C13 Gd1 121.5(3) . . . . ?
C9 C8 C13 C1 -176.9(3) . . . . ?
C9 C8 C13 C12 1.0(5) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C10 C11 C12 C13 2.1(6) . . . . ?
C11 C12 C13 Gd1 -97.2(4) . . . . ?
C11 C12 C13 C1 175.1(4) . . . . ?
C11 C12 C13 C8 -2.4(5) . . . . ?
C13 C1 C2 Gd1 -77.6(2) . . . . ?
C13 C1 C2 C3 177.8(3) . . . . ?
C13 C1 C2 C7 -3.0(4) . . . . ?
C13 C8 C9 C10 0.7(6) . . . . ?
C14 Si1 C1 Gd1 -136.35(19) . . . . ?
C14 Si1 C1 C2 127.6(3) . . . . ?
C14 Si1 C1 C13 -31.4(3) . . . . ?
C15 Si1 C1 Gd1 108.68(19) . . . . ?
C15 Si1 C1 C2 12.6(3) . . . . ?
C15 Si1 C1 C13 -146.4(3) . . . . ?
C16 B1 C20 Gd1 -52.3(3) . . . . ?
C16 B1 C20 C19 12.8(5) . . . . ?
C16 C17 C18 Gd1 66.7(3) . . . . ?
C16 C17 C18 Si1 -170.4(3) . . . 2_756 ?
C16 C17 C18 C19 1.7(5) . . . . ?
C17 C18 C19 Gd1 67.5(3) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 Si1 C1 Gd1 -16.5(2) 2_756 . . . ?
C18 Si1 C1 C2 -112.5(3) 2_756 . . . ?
C18 Si1 C1 C13 88.5(3) 2_756 . . . ?
C18 C19 C20 Gd1 65.2(3) . . . . ?
C18 C19 C20 B1 -8.2(5) . . . . ?
C20 B1 C16 Gd1 49.3(3) . . . . ?
C20 B1 C16 C17 -10.9(5) . . . . ?
C21 N1 B1 C16 -6.5(6) . . . . ?
C21 N1 B1 C20 175.1(4) . . . . ?
C21 N1 C23 C24 -98.6(4) . . . . ?
C23 N1 B1 C16 175.6(4) . . . . ?
C23 N1 B1 C20 -2.8(6) . . . . ?
C23 N1 C21 C22 61.2(6) . . . . ?
C25 O1 C28 C27 41.4(4) . . . . ?
C25 C26 C27 C28 6.9(5) . . . . ?
C26 C27 C28 O1 -29.5(4) . . . . ?
C28 O1 C25 C26 -37.0(4) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5-Nd
_database_code_depnum_ccdc_archive 'CCDC 1518455'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H81 B2 N2 Nd2 Si2'
_chemical_formula_weight         1196.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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'
'-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                   16.4810(15)
_cell_length_b                   20.0146(18)
_cell_length_c                   18.5556(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.625(2)
_cell_angle_gamma                90.00
_cell_volume                     5649.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5922
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2452
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6381
_exptl_absorpt_correction_T_max  0.7385
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28026
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         30.60
_reflns_number_total             8665
_reflns_number_gt                6509
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0558P)²+4.5113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8665
_refine_ls_number_parameters     320
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.881204(11) 0.099200(9) 0.194446(10) 0.01702(6) Uani 1 1 d . . .
H1M H 1.0000 0.146(3) 0.2500 0.036(17) Uiso 1 2 d S . .
Si1 Si 0.96767(6) 0.18452(5) 0.40959(6) 0.0215(2) Uani 1 1 d . . .
N1 N 0.6888(2) 0.01293(18) 0.0083(2) 0.0339(8) Uani 1 1 d . . .
B1 B 0.7674(3) 0.0523(2) 0.0313(2) 0.0250(8) Uani 1 1 d . . .
C1 C 0.8693(2) 0.16131(17) 0.32095(19) 0.0192(6) Uani 1 1 d . . .
C2 C 0.8128(2) 0.10440(18) 0.3127(2) 0.0219(7) Uani 1 1 d . . .
C3 C 0.8202(2) 0.04746(19) 0.3607(2) 0.0263(7) Uani 1 1 d . . .
H3 H 0.8693 0.0431 0.4088 0.032 Uiso 1 1 calc R . .
C4 C 0.7568(3) -0.0012(2) 0.3379(2) 0.0345(9) Uani 1 1 d . . .
H4 H 0.7618 -0.0385 0.3710 0.041 Uiso 1 1 calc R . .
C5 C 0.6836(3) 0.0034(3) 0.2654(3) 0.0423(11) Uani 1 1 d . . .
H5 H 0.6417 -0.0318 0.2497 0.051 Uiso 1 1 calc R . .
C6 C 0.6730(3) 0.0578(2) 0.2183(2) 0.0358(9) Uani 1 1 d . . .
H6 H 0.6234 0.0609 0.1704 0.043 Uiso 1 1 calc R . .
C7 C 0.7362(2) 0.10954(19) 0.2413(2) 0.0247(7) Uani 1 1 d . . .
C8 C 0.7400(2) 0.1733(2) 0.2076(2) 0.0246(7) Uani 1 1 d . . .
C9 C 0.6778(3) 0.2079(2) 0.1438(2) 0.0341(9) Uani 1 1 d . . .
H9 H 0.6225 0.1881 0.1143 0.041 Uiso 1 1 calc R . .
C10 C 0.6979(3) 0.2701(2) 0.1248(2) 0.0382(10) Uani 1 1 d . . .
H10 H 0.6557 0.2944 0.0833 0.046 Uiso 1 1 calc R . .
C11 C 0.7814(3) 0.2980(2) 0.1671(3) 0.0407(10) Uani 1 1 d . . .
H11 H 0.7957 0.3400 0.1512 0.049 Uiso 1 1 calc R . .
C12 C 0.8426(3) 0.26669(19) 0.2301(2) 0.0305(8) Uani 1 1 d . . .
H12 H 0.8988 0.2863 0.2566 0.037 Uiso 1 1 calc R . .
C13 C 0.8211(2) 0.20430(18) 0.2555(2) 0.0237(7) Uani 1 1 d . . .
C14 C 0.9983(3) 0.2744(2) 0.4091(3) 0.0354(9) Uani 1 1 d . . .
H14A H 1.0174 0.2824 0.3659 0.053 Uiso 1 1 calc R . .
H14B H 1.0464 0.2853 0.4587 0.053 Uiso 1 1 calc R . .
H14C H 0.9473 0.3025 0.4025 0.053 Uiso 1 1 calc R . .
C15 C 0.9384(3) 0.1722(2) 0.4967(2) 0.0359(9) Uani 1 1 d . . .
H15A H 0.8826 0.1947 0.4880 0.054 Uiso 1 1 calc R . .
H15B H 0.9848 0.1910 0.5430 0.054 Uiso 1 1 calc R . .
H15C H 0.9324 0.1243 0.5047 0.054 Uiso 1 1 calc R . .
C16 C 0.7693(2) 0.12828(18) 0.0369(2) 0.0221(7) Uani 1 1 d . . .
H16 H 0.7160 0.1516 0.0276 0.027 Uiso 1 1 calc R . .
C17 C 0.8468(2) 0.16443(18) 0.05521(19) 0.0219(7) Uani 1 1 d . . .
H17 H 0.8435 0.2118 0.0547 0.026 Uiso 1 1 calc R . .
C18 C 0.9310(2) 0.13399(17) 0.07477(19) 0.0192(6) Uani 1 1 d . . .
C19 C 0.9329(2) 0.06296(18) 0.07143(19) 0.0213(7) Uani 1 1 d . . .
H19 H 0.9879 0.0421 0.0811 0.026 Uiso 1 1 calc R . .
C20 C 0.8599(2) 0.02222(18) 0.0550(2) 0.0231(7) Uani 1 1 d . . .
H20 H 0.8671 -0.0249 0.0584 0.028 Uiso 1 1 calc R . .
C21 C 0.6019(3) 0.0433(2) -0.0179(3) 0.0427(11) Uani 1 1 d . . .
H21A H 0.6074 0.0888 0.0044 0.051 Uiso 1 1 calc R . .
H21B H 0.5646 0.0167 0.0024 0.051 Uiso 1 1 calc R . .
C22 C 0.5570(3) 0.0477(3) -0.1061(3) 0.0586(15) Uani 1 1 d . . .
H22A H 0.5911 0.0771 -0.1262 0.088 Uiso 1 1 calc R . .
H22B H 0.4977 0.0659 -0.1203 0.088 Uiso 1 1 calc R . .
H22C H 0.5534 0.0030 -0.1288 0.088 Uiso 1 1 calc R . .
C23 C 0.6883(3) -0.0593(2) -0.0008(4) 0.0515(13) Uani 1 1 d U . .
H23A H 0.7484 -0.0742 0.0074 0.062 Uiso 1 1 calc R . .
H23B H 0.6495 -0.0708 -0.0551 0.062 Uiso 1 1 calc R . .
C24 C 0.6585(7) -0.0960(3) 0.0530(7) 0.111(3) Uani 1 1 d U . .
H24A H 0.7004 -0.0892 0.1067 0.166 Uiso 1 1 calc R . .
H24B H 0.6546 -0.1437 0.0403 0.166 Uiso 1 1 calc R . .
H24C H 0.6005 -0.0796 0.0478 0.166 Uiso 1 1 calc R . .
C25 C 1.0000 0.0047(2) 0.2500 0.0256(10) Uani 1 2 d S . .
C26 C 0.9274(3) -0.0331(3) 0.2530(3) 0.0550(15) Uani 1 1 d . . .
C27 C 0.9252(4) -0.0928(3) 0.2932(5) 0.081(2) Uani 1 1 d D . .
H27A H 0.9148 -0.0844 0.3415 0.097 Uiso 1 1 calc R . .
H27B H 0.9787 -0.1202 0.3050 0.097 Uiso 1 1 calc R . .
C28 C 0.8394(7) -0.1250(5) 0.2237(7) 0.064(3) Uani 0.50 1 d PD . .
H28A H 0.7890 -0.0950 0.2123 0.096 Uiso 0.50 1 calc PR . .
H28B H 0.8257 -0.1684 0.2406 0.096 Uiso 0.50 1 calc PR . .
H28C H 0.8520 -0.1308 0.1767 0.096 Uiso 0.50 1 calc PR . .
C29 C 0.4520(3) 0.2068(7) 0.2282(5) 0.144(5) Uani 1 1 d D . .
H29A H 0.4288 0.1745 0.2559 0.173 Uiso 1 1 calc R . .
H29B H 0.4321 0.2514 0.2377 0.173 Uiso 1 1 calc R . .
C30 C 0.4065(6) 0.1947(9) 0.1515(6) 0.242(10) Uani 1 1 d D . .
H30A H 0.4057 0.1457 0.1439 0.290 Uiso 1 1 calc R . .
H30B H 0.4404 0.2142 0.1227 0.290 Uiso 1 1 calc R . .
C31 C 0.3157(5) 0.2186(4) 0.1139(5) 0.099(3) Uani 1 1 d D . .
H31A H 0.2763 0.1881 0.1262 0.148 Uiso 1 1 calc R . .
H31B H 0.2991 0.2202 0.0573 0.148 Uiso 1 1 calc R . .
H31C H 0.3110 0.2634 0.1332 0.148 Uiso 1 1 calc R . .


_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
Nd1 C25 2.631(4) . ?
Nd1 C1 2.729(3) . ?
Nd1 C18 2.737(3) . ?
Nd1 C13 2.748(3) . ?
Nd1 C17 2.752(3) . ?
Nd1 C19 2.821(3) . ?
Nd1 C2 2.829(3) . ?
Nd1 C7 2.848(4) . ?
Nd1 C8 2.848(3) . ?
Nd1 C26 2.853(5) . ?
Nd1 C16 2.853(3) . ?
Nd1 C20 2.915(3) . ?
Nd1 H1M 2.06(3) . ?
Si1 C14 1.869(4) . ?
Si1 C1 1.870(3) . ?
Si1 C15 1.872(4) . ?
Si1 C18 1.877(3) 2_755 ?
N1 B1 1.435(5) . ?
N1 C23 1.455(6) . ?
N1 C21 1.455(5) . ?
B1 C16 1.524(6) . ?
B1 C20 1.537(5) . ?
C1 C2 1.442(5) . ?
C1 C13 1.451(5) . ?
C2 C3 1.422(5) . ?
C2 C7 1.440(5) . ?
C3 C4 1.370(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.432(5) . ?
C8 C9 1.414(5) . ?
C8 C13 1.431(5) . ?
C9 C10 1.369(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.412(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.427(5) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.392(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.429(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.424(5) . ?
C18 Si1 1.877(3) 2_755 ?
C19 C20 1.387(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.518(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.467(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.434(5) . ?
C25 C26 1.434(5) 2_755 ?
C25 Nd1 2.631(4) 2_755 ?
C26 C27 1.416(6) . ?
C27 C28 1.635(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.350(8) . ?
C29 C29 1.473(9) 2_655 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.467(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C25 Nd1 C1 106.22(7) . . ?
C25 Nd1 C18 95.19(7) . . ?
C1 Nd1 C18 136.48(10) . . ?
C25 Nd1 C13 136.12(8) . . ?
C1 Nd1 C13 30.73(10) . . ?
C18 Nd1 C13 114.06(10) . . ?
C25 Nd1 C17 124.23(8) . . ?
C1 Nd1 C17 122.30(10) . . ?
C18 Nd1 C17 30.17(10) . . ?
C13 Nd1 C17 92.69(11) . . ?
C25 Nd1 C19 73.82(7) . . ?
C1 Nd1 C19 163.14(10) . . ?
C18 Nd1 C19 29.63(10) . . ?
C13 Nd1 C19 143.04(10) . . ?
C17 Nd1 C19 51.66(10) . . ?
C25 Nd1 C2 100.43(7) . . ?
C1 Nd1 C2 30.00(10) . . ?
C18 Nd1 C2 162.45(10) . . ?
C13 Nd1 C2 48.53(11) . . ?
C17 Nd1 C2 135.33(10) . . ?
C19 Nd1 C2 166.35(10) . . ?
C25 Nd1 C7 121.20(8) . . ?
C1 Nd1 C7 50.04(10) . . ?
C18 Nd1 C7 141.09(10) . . ?
C13 Nd1 C7 48.75(11) . . ?
C17 Nd1 C7 110.99(10) . . ?
C19 Nd1 C7 144.69(10) . . ?
C2 Nd1 C7 29.38(10) . . ?
C25 Nd1 C8 148.23(8) . . ?
C1 Nd1 C8 50.02(10) . . ?
C18 Nd1 C8 116.57(10) . . ?
C13 Nd1 C8 29.56(10) . . ?
C17 Nd1 C8 87.34(10) . . ?
C19 Nd1 C8 135.60(10) . . ?
C2 Nd1 C8 48.05(10) . . ?
C7 Nd1 C8 29.13(11) . . ?
C25 Nd1 C26 29.98(11) . . ?
C1 Nd1 C26 101.09(15) . . ?
C18 Nd1 C26 115.18(14) . . ?
C13 Nd1 C26 129.77(15) . . ?
C17 Nd1 C26 136.58(15) . . ?
C19 Nd1 C26 87.13(14) . . ?
C2 Nd1 C26 82.33(14) . . ?
C7 Nd1 C26 94.81(13) . . ?
C8 Nd1 C26 123.92(13) . . ?
C25 Nd1 C16 129.68(8) . . ?
C1 Nd1 C16 123.81(10) . . ?
C18 Nd1 C16 52.71(10) . . ?
C13 Nd1 C16 94.17(10) . . ?
C17 Nd1 C16 28.68(10) . . ?
C19 Nd1 C16 60.05(10) . . ?
C2 Nd1 C16 119.61(10) . . ?
C7 Nd1 C16 90.60(10) . . ?
C8 Nd1 C16 75.78(10) . . ?
C26 Nd1 C16 123.53(15) . . ?
C25 Nd1 C20 77.60(8) . . ?
C1 Nd1 C20 168.67(10) . . ?
C18 Nd1 C20 52.08(10) . . ?
C13 Nd1 C20 146.21(10) . . ?
C17 Nd1 C20 60.41(10) . . ?
C19 Nd1 C20 27.93(10) . . ?
C2 Nd1 C20 139.51(10) . . ?
C7 Nd1 C20 118.75(10) . . ?
C8 Nd1 C20 121.88(10) . . ?
C26 Nd1 C20 76.75(15) . . ?
C16 Nd1 C20 52.29(10) . . ?
C25 Nd1 H1M 73.3(15) . . ?
C1 Nd1 H1M 74.3(6) . . ?
C18 Nd1 H1M 76.4(3) . . ?
C13 Nd1 H1M 82.3(12) . . ?
C17 Nd1 H1M 93.8(8) . . ?
C19 Nd1 H1M 89.9(4) . . ?
C2 Nd1 H1M 100.4(2) . . ?
C7 Nd1 H1M 124.2(7) . . ?
C8 Nd1 H1M 111.7(12) . . ?
C26 Nd1 H1M 99.9(14) . . ?
C16 Nd1 H1M 122.4(9) . . ?
C20 Nd1 H1M 117.0(6) . . ?
C14 Si1 C1 112.29(17) . . ?
C14 Si1 C15 106.9(2) . . ?
C1 Si1 C15 107.60(17) . . ?
C14 Si1 C18 107.05(17) . 2_755 ?
C1 Si1 C18 114.89(15) . 2_755 ?
C15 Si1 C18 107.73(17) . 2_755 ?
B1 N1 C23 123.0(4) . . ?
B1 N1 C21 122.0(4) . . ?
C23 N1 C21 114.5(3) . . ?
N1 B1 C16 124.1(3) . . ?
N1 B1 C20 123.6(4) . . ?
C16 B1 C20 112.3(3) . . ?
N1 B1 Nd1 127.4(3) . . ?
C16 B1 Nd1 68.55(18) . . ?
C20 B1 Nd1 70.82(19) . . ?
C2 C1 C13 104.9(3) . . ?
C2 C1 Si1 126.6(3) . . ?
C13 C1 Si1 126.8(3) . . ?
C2 C1 Nd1 78.8(2) . . ?
C13 C1 Nd1 75.35(19) . . ?
Si1 C1 Nd1 123.01(15) . . ?
C3 C2 C7 117.8(3) . . ?
C3 C2 C1 132.1(3) . . ?
C7 C2 C1 110.1(3) . . ?
C3 C2 Nd1 119.5(2) . . ?
C7 C2 Nd1 76.0(2) . . ?
C1 C2 Nd1 71.17(19) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 132.2(3) . . ?
C6 C7 C2 120.6(4) . . ?
C8 C7 C2 107.2(3) . . ?
C6 C7 Nd1 117.6(3) . . ?
C8 C7 Nd1 75.4(2) . . ?
C2 C7 Nd1 74.58(19) . . ?
C9 C8 C13 120.7(4) . . ?
C9 C8 C7 131.4(4) . . ?
C13 C8 C7 107.7(3) . . ?
C9 C8 Nd1 122.4(2) . . ?
C13 C8 Nd1 71.34(19) . . ?
C7 C8 Nd1 75.4(2) . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 122.3(4) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C8 117.8(3) . . ?
C12 C13 C1 132.1(3) . . ?
C8 C13 C1 110.0(3) . . ?
C12 C13 Nd1 111.1(2) . . ?
C8 C13 Nd1 79.1(2) . . ?
C1 C13 Nd1 73.93(19) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 B1 121.9(3) . . ?
C17 C16 Nd1 71.64(19) . . ?
B1 C16 Nd1 81.6(2) . . ?
C17 C16 H16 119.1 . . ?
B1 C16 H16 119.1 . . ?
Nd1 C16 H16 118.3 . . ?
C16 C17 C18 123.4(3) . . ?
C16 C17 Nd1 79.7(2) . . ?
C18 C17 Nd1 74.34(19) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
Nd1 C17 H17 118.3 . . ?
C19 C18 C17 116.8(3) . . ?
C19 C18 Si1 120.8(2) . 2_755 ?
C17 C18 Si1 121.9(3) . 2_755 ?
C19 C18 Nd1 78.45(19) . . ?
C17 C18 Nd1 75.48(19) . . ?
Si1 C18 Nd1 122.56(15) 2_755 . ?
C20 C19 C18 124.4(3) . . ?
C20 C19 Nd1 79.8(2) . . ?
C18 C19 Nd1 71.91(19) . . ?
C20 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
Nd1 C19 H19 121.5 . . ?
C19 C20 B1 120.9(3) . . ?
C19 C20 Nd1 72.28(19) . . ?
B1 C20 Nd1 79.3(2) . . ?
C19 C20 H20 119.5 . . ?
B1 C20 H20 119.5 . . ?
Nd1 C20 H20 119.8 . . ?
N1 C21 C22 113.1(4) . . ?
N1 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N1 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 114.0(5) . . ?
N1 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
N1 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C26 116.3(6) . 2_755 ?
C26 C25 Nd1 150.5(3) . 2_755 ?
C26 C25 Nd1 83.6(2) 2_755 2_755 ?
C26 C25 Nd1 83.6(2) . . ?
C26 C25 Nd1 150.5(3) 2_755 . ?
Nd1 C25 Nd1 88.07(15) 2_755 . ?
C27 C26 C25 131.1(5) . . ?
C27 C26 Nd1 157.8(4) . . ?
C25 C26 Nd1 66.4(2) . . ?
C26 C27 C28 96.2(6) . . ?
C26 C27 H27A 112.5 . . ?
C28 C27 H27A 112.5 . . ?
C26 C27 H27B 112.5 . . ?
C28 C27 H27B 112.5 . . ?
H27A C27 H27B 110.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C29 128.6(10) . 2_655 ?
C30 C29 H29A 105.1 . . ?
C29 C29 H29A 105.1 2_655 . ?
C30 C29 H29B 105.2 . . ?
C29 C29 H29B 105.1 2_655 . ?
H29A C29 H29B 105.9 . . ?
C29 C30 C31 119.7(10) . . ?
C29 C30 H30A 107.4 . . ?
C31 C30 H30A 107.4 . . ?
C29 C30 H30B 107.4 . . ?
C31 C30 H30B 107.4 . . ?
H30A C30 H30B 106.9 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C23 N1 B1 C16 176.5(4) . . . . ?
C21 N1 B1 C16 5.0(6) . . . . ?
C23 N1 B1 C20 -5.0(6) . . . . ?
C21 N1 B1 C20 -176.6(4) . . . . ?
C23 N1 B1 Nd1 -95.7(5) . . . . ?
C21 N1 B1 Nd1 92.8(5) . . . . ?
C25 Nd1 B1 N1 91.6(3) . . . . ?
C1 Nd1 B1 N1 -49.6(4) . . . . ?
C18 Nd1 B1 N1 179.8(4) . . . . ?
C13 Nd1 B1 N1 -76.2(4) . . . . ?
C17 Nd1 B1 N1 -146.0(4) . . . . ?
C19 Nd1 B1 N1 146.5(4) . . . . ?
C2 Nd1 B1 N1 -20.1(4) . . . . ?
C7 Nd1 B1 N1 -31.9(4) . . . . ?
C8 Nd1 B1 N1 -61.0(4) . . . . ?
C26 Nd1 B1 N1 63.2(4) . . . . ?
C16 Nd1 B1 N1 -117.2(4) . . . . ?
C20 Nd1 B1 N1 118.1(4) . . . . ?
C25 Nd1 B1 C16 -151.19(19) . . . . ?
C1 Nd1 B1 C16 67.6(3) . . . . ?
C18 Nd1 B1 C16 -63.0(2) . . . . ?
C13 Nd1 B1 C16 41.1(2) . . . . ?
C17 Nd1 B1 C16 -28.81(19) . . . . ?
C19 Nd1 B1 C16 -96.3(2) . . . . ?
C2 Nd1 B1 C16 97.1(2) . . . . ?
C7 Nd1 B1 C16 85.4(2) . . . . ?
C8 Nd1 B1 C16 56.2(2) . . . . ?
C26 Nd1 B1 C16 -179.6(2) . . . . ?
C20 Nd1 B1 C16 -124.6(3) . . . . ?
C25 Nd1 B1 C20 -26.6(2) . . . . ?
C1 Nd1 B1 C20 -167.74(19) . . . . ?
C18 Nd1 B1 C20 61.7(2) . . . . ?
C13 Nd1 B1 C20 165.71(19) . . . . ?
C17 Nd1 B1 C20 95.8(2) . . . . ?
C19 Nd1 B1 C20 28.39(19) . . . . ?
C2 Nd1 B1 C20 -138.2(2) . . . . ?
C7 Nd1 B1 C20 -150.0(2) . . . . ?
C8 Nd1 B1 C20 -179.1(2) . . . . ?
C26 Nd1 B1 C20 -54.9(2) . . . . ?
C16 Nd1 B1 C20 124.6(3) . . . . ?
C14 Si1 C1 C2 -160.0(3) . . . . ?
C15 Si1 C1 C2 -42.6(4) . . . . ?
C18 Si1 C1 C2 77.3(3) 2_755 . . . ?
C14 Si1 C1 C13 2.5(4) . . . . ?
C15 Si1 C1 C13 119.9(3) . . . . ?
C18 Si1 C1 C13 -120.1(3) 2_755 . . . ?
C14 Si1 C1 Nd1 98.8(2) . . . . ?
C15 Si1 C1 Nd1 -143.8(2) . . . . ?
C18 Si1 C1 Nd1 -23.9(2) 2_755 . . . ?
C25 Nd1 C1 C2 -82.7(2) . . . . ?
C18 Nd1 C1 C2 160.96(18) . . . . ?
C13 Nd1 C1 C2 108.8(3) . . . . ?
C17 Nd1 C1 C2 126.00(19) . . . . ?
C19 Nd1 C1 C2 -170.4(3) . . . . ?
C7 Nd1 C1 C2 34.67(19) . . . . ?
C8 Nd1 C1 C2 73.0(2) . . . . ?
C26 Nd1 C1 C2 -52.3(2) . . . . ?
C16 Nd1 C1 C2 91.7(2) . . . . ?
C20 Nd1 C1 C2 25.5(6) . . . . ?
C25 Nd1 C1 C13 168.5(2) . . . . ?
C18 Nd1 C1 C13 52.2(3) . . . . ?
C17 Nd1 C1 C13 17.2(2) . . . . ?
C19 Nd1 C1 C13 80.8(4) . . . . ?
C2 Nd1 C1 C13 -108.8(3) . . . . ?
C7 Nd1 C1 C13 -74.1(2) . . . . ?
C8 Nd1 C1 C13 -35.8(2) . . . . ?
C26 Nd1 C1 C13 -161.1(2) . . . . ?
C16 Nd1 C1 C13 -17.1(2) . . . . ?
C20 Nd1 C1 C13 -83.3(5) . . . . ?
C25 Nd1 C1 Si1 43.8(2) . . . . ?
C18 Nd1 C1 Si1 -72.5(2) . . . . ?
C13 Nd1 C1 Si1 -124.7(3) . . . . ?
C17 Nd1 C1 Si1 -107.44(18) . . . . ?
C19 Nd1 C1 Si1 -43.8(4) . . . . ?
C2 Nd1 C1 Si1 126.6(3) . . . . ?
C7 Nd1 C1 Si1 161.2(2) . . . . ?
C8 Nd1 C1 Si1 -160.5(2) . . . . ?
C26 Nd1 C1 Si1 74.3(2) . . . . ?
C16 Nd1 C1 Si1 -141.78(16) . . . . ?
C20 Nd1 C1 Si1 152.1(4) . . . . ?
C13 C1 C2 C3 -175.5(4) . . . . ?
Si1 C1 C2 C3 -9.9(6) . . . . ?
Nd1 C1 C2 C3 113.1(4) . . . . ?
C13 C1 C2 C7 4.7(4) . . . . ?
Si1 C1 C2 C7 170.3(3) . . . . ?
Nd1 C1 C2 C7 -66.7(3) . . . . ?
C13 C1 C2 Nd1 71.4(2) . . . . ?
Si1 C1 C2 Nd1 -123.0(3) . . . . ?
C25 Nd1 C2 C3 -24.0(3) . . . . ?
C1 Nd1 C2 C3 -128.4(4) . . . . ?
C18 Nd1 C2 C3 -176.5(3) . . . . ?
C13 Nd1 C2 C3 -168.6(3) . . . . ?
C17 Nd1 C2 C3 155.0(2) . . . . ?
C19 Nd1 C2 C3 39.8(6) . . . . ?
C7 Nd1 C2 C3 114.3(4) . . . . ?
C8 Nd1 C2 C3 151.5(3) . . . . ?
C26 Nd1 C2 C3 0.0(3) . . . . ?
C16 Nd1 C2 C3 124.4(3) . . . . ?
C20 Nd1 C2 C3 59.1(3) . . . . ?
C25 Nd1 C2 C7 -138.3(2) . . . . ?
C1 Nd1 C2 C7 117.3(3) . . . . ?
C18 Nd1 C2 C7 69.1(4) . . . . ?
C13 Nd1 C2 C7 77.1(2) . . . . ?
C17 Nd1 C2 C7 40.7(3) . . . . ?
C19 Nd1 C2 C7 -74.6(5) . . . . ?
C8 Nd1 C2 C7 37.1(2) . . . . ?
C26 Nd1 C2 C7 -114.3(2) . . . . ?
C16 Nd1 C2 C7 10.1(3) . . . . ?
C20 Nd1 C2 C7 -55.2(3) . . . . ?
C25 Nd1 C2 C1 104.4(2) . . . . ?
C18 Nd1 C2 C1 -48.2(4) . . . . ?
C13 Nd1 C2 C1 -40.21(19) . . . . ?
C17 Nd1 C2 C1 -76.6(2) . . . . ?
C19 Nd1 C2 C1 168.1(4) . . . . ?
C7 Nd1 C2 C1 -117.3(3) . . . . ?
C8 Nd1 C2 C1 -80.2(2) . . . . ?
C26 Nd1 C2 C1 128.4(2) . . . . ?
C16 Nd1 C2 C1 -107.2(2) . . . . ?
C20 Nd1 C2 C1 -172.51(18) . . . . ?
C7 C2 C3 C4 1.4(5) . . . . ?
C1 C2 C3 C4 -178.4(4) . . . . ?
Nd1 C2 C3 C4 -87.7(4) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C3 C4 C5 C6 -2.7(7) . . . . ?
C4 C5 C6 C7 1.1(7) . . . . ?
C5 C6 C7 C8 -175.3(4) . . . . ?
C5 C6 C7 C2 1.8(6) . . . . ?
C5 C6 C7 Nd1 89.5(4) . . . . ?
C3 C2 C7 C6 -3.0(5) . . . . ?
C1 C2 C7 C6 176.8(3) . . . . ?
Nd1 C2 C7 C6 113.2(4) . . . . ?
C3 C2 C7 C8 174.7(3) . . . . ?
C1 C2 C7 C8 -5.4(4) . . . . ?
Nd1 C2 C7 C8 -69.0(2) . . . . ?
C3 C2 C7 Nd1 -116.3(3) . . . . ?
C1 C2 C7 Nd1 63.6(2) . . . . ?
C25 Nd1 C7 C6 -67.0(3) . . . . ?
C1 Nd1 C7 C6 -152.3(3) . . . . ?
C18 Nd1 C7 C6 89.8(3) . . . . ?
C13 Nd1 C7 C6 166.9(3) . . . . ?
C17 Nd1 C7 C6 92.5(3) . . . . ?
C19 Nd1 C7 C6 40.0(4) . . . . ?
C2 Nd1 C7 C6 -116.9(4) . . . . ?
C8 Nd1 C7 C6 130.3(4) . . . . ?
C26 Nd1 C7 C6 -51.9(3) . . . . ?
C16 Nd1 C7 C6 71.9(3) . . . . ?
C20 Nd1 C7 C6 25.7(3) . . . . ?
C25 Nd1 C7 C8 162.71(19) . . . . ?
C1 Nd1 C7 C8 77.4(2) . . . . ?
C18 Nd1 C7 C8 -40.5(3) . . . . ?
C13 Nd1 C7 C8 36.57(19) . . . . ?
C17 Nd1 C7 C8 -37.8(2) . . . . ?
C19 Nd1 C7 C8 -90.4(3) . . . . ?
C2 Nd1 C7 C8 112.8(3) . . . . ?
C26 Nd1 C7 C8 177.8(2) . . . . ?
C16 Nd1 C7 C8 -58.4(2) . . . . ?
C20 Nd1 C7 C8 -104.7(2) . . . . ?
C25 Nd1 C7 C2 49.9(2) . . . . ?
C1 Nd1 C7 C2 -35.4(2) . . . . ?
C18 Nd1 C7 C2 -153.3(2) . . . . ?
C13 Nd1 C7 C2 -76.2(2) . . . . ?
C17 Nd1 C7 C2 -150.6(2) . . . . ?
C19 Nd1 C7 C2 156.8(2) . . . . ?
C8 Nd1 C7 C2 -112.8(3) . . . . ?
C26 Nd1 C7 C2 65.0(2) . . . . ?
C16 Nd1 C7 C2 -171.3(2) . . . . ?
C20 Nd1 C7 C2 142.5(2) . . . . ?
C6 C7 C8 C9 6.5(7) . . . . ?
C2 C7 C8 C9 -170.9(4) . . . . ?
Nd1 C7 C8 C9 120.6(4) . . . . ?
C6 C7 C8 C13 -178.7(4) . . . . ?
C2 C7 C8 C13 3.9(4) . . . . ?
Nd1 C7 C8 C13 -64.6(2) . . . . ?
C6 C7 C8 Nd1 -114.2(4) . . . . ?
C2 C7 C8 Nd1 68.4(2) . . . . ?
C25 Nd1 C8 C9 -159.0(3) . . . . ?
C1 Nd1 C8 C9 152.4(4) . . . . ?
C18 Nd1 C8 C9 22.7(4) . . . . ?
C13 Nd1 C8 C9 115.1(4) . . . . ?
C17 Nd1 C8 C9 14.9(3) . . . . ?
C19 Nd1 C8 C9 -5.9(4) . . . . ?
C2 Nd1 C8 C9 -167.6(4) . . . . ?
C7 Nd1 C8 C9 -130.2(4) . . . . ?
C26 Nd1 C8 C9 -132.8(3) . . . . ?
C16 Nd1 C8 C9 -11.7(3) . . . . ?
C20 Nd1 C8 C9 -37.4(4) . . . . ?
C25 Nd1 C8 C13 85.9(3) . . . . ?
C1 Nd1 C8 C13 37.3(2) . . . . ?
C18 Nd1 C8 C13 -92.4(2) . . . . ?
C17 Nd1 C8 C13 -100.2(2) . . . . ?
C19 Nd1 C8 C13 -121.0(2) . . . . ?
C2 Nd1 C8 C13 77.3(2) . . . . ?
C7 Nd1 C8 C13 114.7(3) . . . . ?
C26 Nd1 C8 C13 112.1(2) . . . . ?
C16 Nd1 C8 C13 -126.8(2) . . . . ?
C20 Nd1 C8 C13 -152.53(19) . . . . ?
C25 Nd1 C8 C7 -28.9(3) . . . . ?
C1 Nd1 C8 C7 -77.5(2) . . . . ?
C18 Nd1 C8 C7 152.85(19) . . . . ?
C13 Nd1 C8 C7 -114.7(3) . . . . ?
C17 Nd1 C8 C7 145.1(2) . . . . ?
C19 Nd1 C8 C7 124.3(2) . . . . ?
C2 Nd1 C8 C7 -37.45(19) . . . . ?
C26 Nd1 C8 C7 -2.6(3) . . . . ?
C16 Nd1 C8 C7 118.5(2) . . . . ?
C20 Nd1 C8 C7 92.7(2) . . . . ?
C13 C8 C9 C10 4.1(6) . . . . ?
C7 C8 C9 C10 178.3(4) . . . . ?
Nd1 C8 C9 C10 -82.3(4) . . . . ?
C8 C9 C10 C11 2.4(6) . . . . ?
C9 C10 C11 C12 -3.8(7) . . . . ?
C10 C11 C12 C13 -1.4(6) . . . . ?
C11 C12 C13 C8 7.6(5) . . . . ?
C11 C12 C13 C1 -176.8(4) . . . . ?
C11 C12 C13 Nd1 96.2(4) . . . . ?
C9 C8 C13 C12 -9.1(5) . . . . ?
C7 C8 C13 C12 175.5(3) . . . . ?
Nd1 C8 C13 C12 108.2(3) . . . . ?
C9 C8 C13 C1 174.5(3) . . . . ?
C7 C8 C13 C1 -1.0(4) . . . . ?
Nd1 C8 C13 C1 -68.3(2) . . . . ?
C9 C8 C13 Nd1 -117.2(3) . . . . ?
C7 C8 C13 Nd1 67.3(2) . . . . ?
C2 C1 C13 C12 -178.1(4) . . . . ?
Si1 C1 C13 C12 16.4(6) . . . . ?
Nd1 C1 C13 C12 -104.1(4) . . . . ?
C2 C1 C13 C8 -2.3(4) . . . . ?
Si1 C1 C13 C8 -167.8(3) . . . . ?
Nd1 C1 C13 C8 71.7(3) . . . . ?
C2 C1 C13 Nd1 -73.9(2) . . . . ?
Si1 C1 C13 Nd1 120.5(3) . . . . ?
C25 Nd1 C13 C12 113.5(3) . . . . ?
C1 Nd1 C13 C12 129.5(4) . . . . ?
C18 Nd1 C13 C12 -13.9(3) . . . . ?
C17 Nd1 C13 C12 -36.0(3) . . . . ?
C19 Nd1 C13 C12 -22.0(3) . . . . ?
C2 Nd1 C13 C12 168.7(3) . . . . ?
C7 Nd1 C13 C12 -151.8(3) . . . . ?
C8 Nd1 C13 C12 -115.8(3) . . . . ?
C26 Nd1 C13 C12 154.0(3) . . . . ?
C16 Nd1 C13 C12 -64.6(3) . . . . ?
C20 Nd1 C13 C12 -71.0(3) . . . . ?
C25 Nd1 C13 C8 -130.7(2) . . . . ?
C1 Nd1 C13 C8 -114.7(3) . . . . ?
C18 Nd1 C13 C8 101.9(2) . . . . ?
C17 Nd1 C13 C8 79.8(2) . . . . ?
C19 Nd1 C13 C8 93.7(3) . . . . ?
C2 Nd1 C13 C8 -75.5(2) . . . . ?
C7 Nd1 C13 C8 -36.0(2) . . . . ?
C26 Nd1 C13 C8 -90.2(2) . . . . ?
C16 Nd1 C13 C8 51.1(2) . . . . ?
C20 Nd1 C13 C8 44.8(3) . . . . ?
C25 Nd1 C13 C1 -16.0(3) . . . . ?
C18 Nd1 C13 C1 -143.44(19) . . . . ?
C17 Nd1 C13 C1 -165.5(2) . . . . ?
C19 Nd1 C13 C1 -151.56(19) . . . . ?
C2 Nd1 C13 C1 39.18(19) . . . . ?
C7 Nd1 C13 C1 78.7(2) . . . . ?
C8 Nd1 C13 C1 114.7(3) . . . . ?
C26 Nd1 C13 C1 24.4(3) . . . . ?
C16 Nd1 C13 C1 165.8(2) . . . . ?
C20 Nd1 C13 C1 159.46(19) . . . . ?
N1 B1 C16 C17 -176.3(4) . . . . ?
C20 B1 C16 C17 5.1(5) . . . . ?
Nd1 B1 C16 C17 62.2(3) . . . . ?
N1 B1 C16 Nd1 121.5(4) . . . . ?
C20 B1 C16 Nd1 -57.1(3) . . . . ?
C25 Nd1 C16 C17 -90.4(2) . . . . ?
C1 Nd1 C16 C17 96.6(2) . . . . ?
C18 Nd1 C16 C17 -29.3(2) . . . . ?
C13 Nd1 C16 C17 88.0(2) . . . . ?
C19 Nd1 C16 C17 -64.0(2) . . . . ?
C2 Nd1 C16 C17 131.7(2) . . . . ?
C7 Nd1 C16 C17 136.7(2) . . . . ?
C8 Nd1 C16 C17 111.3(2) . . . . ?
C26 Nd1 C16 C17 -127.2(2) . . . . ?
C20 Nd1 C16 C17 -96.5(2) . . . . ?
C25 Nd1 C16 B1 37.3(2) . . . . ?
C1 Nd1 C16 B1 -135.7(2) . . . . ?
C18 Nd1 C16 B1 98.4(2) . . . . ?
C13 Nd1 C16 B1 -144.3(2) . . . . ?
C17 Nd1 C16 B1 127.7(3) . . . . ?
C19 Nd1 C16 B1 63.7(2) . . . . ?
C2 Nd1 C16 B1 -100.6(2) . . . . ?
C7 Nd1 C16 B1 -95.7(2) . . . . ?
C8 Nd1 C16 B1 -121.0(2) . . . . ?
C26 Nd1 C16 B1 0.5(3) . . . . ?
C20 Nd1 C16 B1 31.2(2) . . . . ?
B1 C16 C17 C18 -3.9(5) . . . . ?
Nd1 C16 C17 C18 63.3(3) . . . . ?
B1 C16 C17 Nd1 -67.2(3) . . . . ?
C25 Nd1 C17 C16 111.4(2) . . . . ?
C1 Nd1 C17 C16 -102.5(2) . . . . ?
C18 Nd1 C17 C16 129.2(3) . . . . ?
C13 Nd1 C17 C16 -93.8(2) . . . . ?
C19 Nd1 C17 C16 96.9(2) . . . . ?
C2 Nd1 C17 C16 -67.4(3) . . . . ?
C7 Nd1 C17 C16 -47.3(2) . . . . ?
C8 Nd1 C17 C16 -64.7(2) . . . . ?
C26 Nd1 C17 C16 75.1(3) . . . . ?
C20 Nd1 C17 C16 64.7(2) . . . . ?
C25 Nd1 C17 C18 -17.8(2) . . . . ?
C1 Nd1 C17 C18 128.28(19) . . . . ?
C13 Nd1 C17 C18 137.0(2) . . . . ?
C19 Nd1 C17 C18 -32.38(19) . . . . ?
C2 Nd1 C17 C18 163.40(18) . . . . ?
C7 Nd1 C17 C18 -176.56(19) . . . . ?
C8 Nd1 C17 C18 166.1(2) . . . . ?
C26 Nd1 C17 C18 -54.1(3) . . . . ?
C16 Nd1 C17 C18 -129.2(3) . . . . ?
C20 Nd1 C17 C18 -64.6(2) . . . . ?
C16 C17 C18 C19 2.8(5) . . . . ?
Nd1 C17 C18 C19 68.8(3) . . . . ?
C16 C17 C18 Si1 174.5(3) . . . 2_755 ?
Nd1 C17 C18 Si1 -119.6(2) . . . 2_755 ?
C16 C17 C18 Nd1 -65.9(3) . . . . ?
C25 Nd1 C18 C19 43.5(2) . . . . ?
C1 Nd1 C18 C19 163.66(18) . . . . ?
C13 Nd1 C18 C19 -170.11(18) . . . . ?
C17 Nd1 C18 C19 -121.8(3) . . . . ?
C2 Nd1 C18 C19 -163.6(3) . . . . ?
C7 Nd1 C18 C19 -116.7(2) . . . . ?
C8 Nd1 C18 C19 -137.44(19) . . . . ?
C26 Nd1 C18 C19 20.2(2) . . . . ?
C16 Nd1 C18 C19 -94.0(2) . . . . ?
C20 Nd1 C18 C19 -26.40(18) . . . . ?
C25 Nd1 C18 C17 165.3(2) . . . . ?
C1 Nd1 C18 C17 -74.5(2) . . . . ?
C13 Nd1 C18 C17 -48.3(2) . . . . ?
C19 Nd1 C18 C17 121.8(3) . . . . ?
C2 Nd1 C18 C17 -41.8(4) . . . . ?
C7 Nd1 C18 C17 5.1(3) . . . . ?
C8 Nd1 C18 C17 -15.6(2) . . . . ?
C26 Nd1 C18 C17 142.0(2) . . . . ?
C16 Nd1 C18 C17 27.86(19) . . . . ?
C20 Nd1 C18 C17 95.4(2) . . . . ?
C25 Nd1 C18 Si1 -75.81(19) . . . 2_755 ?
C1 Nd1 C18 Si1 44.4(3) . . . 2_755 ?
C13 Nd1 C18 Si1 70.6(2) . . . 2_755 ?
C17 Nd1 C18 Si1 118.9(3) . . . 2_755 ?
C19 Nd1 C18 Si1 -119.3(3) . . . 2_755 ?
C2 Nd1 C18 Si1 77.1(4) . . . 2_755 ?
C7 Nd1 C18 Si1 124.00(19) . . . 2_755 ?
C8 Nd1 C18 Si1 103.28(19) . . . 2_755 ?
C26 Nd1 C18 Si1 -99.1(2) . . . 2_755 ?
C16 Nd1 C18 Si1 146.7(2) . . . 2_755 ?
C20 Nd1 C18 Si1 -145.7(2) . . . 2_755 ?
C17 C18 C19 C20 -3.8(5) . . . . ?
Si1 C18 C19 C20 -175.5(3) 2_755 . . . ?
Nd1 C18 C19 C20 63.3(3) . . . . ?
C17 C18 C19 Nd1 -67.1(3) . . . . ?
Si1 C18 C19 Nd1 121.2(2) 2_755 . . . ?
C25 Nd1 C19 C20 94.0(2) . . . . ?
C1 Nd1 C19 C20 -173.4(3) . . . . ?
C18 Nd1 C19 C20 -131.5(3) . . . . ?
C13 Nd1 C19 C20 -116.4(2) . . . . ?
C17 Nd1 C19 C20 -98.5(2) . . . . ?
C2 Nd1 C19 C20 27.3(5) . . . . ?
C7 Nd1 C19 C20 -27.6(3) . . . . ?
C8 Nd1 C19 C20 -71.6(3) . . . . ?
C26 Nd1 C19 C20 66.7(2) . . . . ?
C16 Nd1 C19 C20 -65.1(2) . . . . ?
C25 Nd1 C19 C18 -134.5(2) . . . . ?
C1 Nd1 C19 C18 -41.9(4) . . . . ?
C13 Nd1 C19 C18 15.1(3) . . . . ?
C17 Nd1 C19 C18 32.98(18) . . . . ?
C2 Nd1 C19 C18 158.8(4) . . . . ?
C7 Nd1 C19 C18 103.9(2) . . . . ?
C8 Nd1 C19 C18 59.8(2) . . . . ?
C26 Nd1 C19 C18 -161.8(2) . . . . ?
C16 Nd1 C19 C18 66.3(2) . . . . ?
C20 Nd1 C19 C18 131.5(3) . . . . ?
C18 C19 C20 B1 5.6(5) . . . . ?
Nd1 C19 C20 B1 65.3(3) . . . . ?
C18 C19 C20 Nd1 -59.6(3) . . . . ?
N1 B1 C20 C19 175.5(4) . . . . ?
C16 B1 C20 C19 -5.9(5) . . . . ?
Nd1 B1 C20 C19 -61.7(3) . . . . ?
N1 B1 C20 Nd1 -122.8(4) . . . . ?
C16 B1 C20 Nd1 55.9(3) . . . . ?
C25 Nd1 C20 C19 -78.8(2) . . . . ?
C1 Nd1 C20 C19 170.2(4) . . . . ?
C18 Nd1 C20 C19 28.0(2) . . . . ?
C13 Nd1 C20 C19 104.4(3) . . . . ?
C17 Nd1 C20 C19 63.1(2) . . . . ?
C2 Nd1 C20 C19 -170.39(19) . . . . ?
C7 Nd1 C20 C19 162.2(2) . . . . ?
C8 Nd1 C20 C19 128.6(2) . . . . ?
C26 Nd1 C20 C19 -109.5(2) . . . . ?
C16 Nd1 C20 C19 96.4(2) . . . . ?
C25 Nd1 C20 B1 153.7(2) . . . . ?
C1 Nd1 C20 B1 42.7(6) . . . . ?
C18 Nd1 C20 B1 -99.5(2) . . . . ?
C13 Nd1 C20 B1 -23.1(3) . . . . ?
C17 Nd1 C20 B1 -64.4(2) . . . . ?
C19 Nd1 C20 B1 -127.5(3) . . . . ?
C2 Nd1 C20 B1 62.1(3) . . . . ?
C7 Nd1 C20 B1 34.7(2) . . . . ?
C8 Nd1 C20 B1 1.0(2) . . . . ?
C26 Nd1 C20 B1 122.9(2) . . . . ?
C16 Nd1 C20 B1 -31.1(2) . . . . ?
B1 N1 C21 C22 96.6(5) . . . . ?
C23 N1 C21 C22 -75.6(6) . . . . ?
B1 N1 C23 C24 117.3(6) . . . . ?
C21 N1 C23 C24 -70.6(7) . . . . ?
C1 Nd1 C25 C26 84.1(3) . . . . ?
C18 Nd1 C25 C26 -134.2(3) . . . . ?
C13 Nd1 C25 C26 92.5(3) . . . . ?
C17 Nd1 C25 C26 -125.4(3) . . . . ?
C19 Nd1 C25 C26 -113.5(3) . . . . ?
C2 Nd1 C25 C26 53.8(3) . . . . ?
C7 Nd1 C25 C26 31.4(3) . . . . ?
C8 Nd1 C25 C26 47.3(4) . . . . ?
C16 Nd1 C25 C26 -89.9(3) . . . . ?
C20 Nd1 C25 C26 -84.9(3) . . . . ?
C1 Nd1 C25 C26 -141.0(5) . . . 2_755 ?
C18 Nd1 C25 C26 0.7(5) . . . 2_755 ?
C13 Nd1 C25 C26 -132.5(5) . . . 2_755 ?
C17 Nd1 C25 C26 9.6(6) . . . 2_755 ?
C19 Nd1 C25 C26 21.5(5) . . . 2_755 ?
C2 Nd1 C25 C26 -171.3(5) . . . 2_755 ?
C7 Nd1 C25 C26 166.3(5) . . . 2_755 ?
C8 Nd1 C25 C26 -177.7(5) . . . 2_755 ?
C26 Nd1 C25 C26 135.0(6) . . . 2_755 ?
C16 Nd1 C25 C26 45.1(6) . . . 2_755 ?
C20 Nd1 C25 C26 50.1(5) . . . 2_755 ?
C1 Nd1 C25 Nd1 -67.57(8) . . . 2_755 ?
C18 Nd1 C25 Nd1 74.13(7) . . . 2_755 ?
C13 Nd1 C25 Nd1 -59.11(13) . . . 2_755 ?
C17 Nd1 C25 Nd1 83.00(10) . . . 2_755 ?
C19 Nd1 C25 Nd1 94.87(8) . . . 2_755 ?
C2 Nd1 C25 Nd1 -97.85(7) . . . 2_755 ?
C7 Nd1 C25 Nd1 -120.28(10) . . . 2_755 ?
C8 Nd1 C25 Nd1 -104.33(19) . . . 2_755 ?
C26 Nd1 C25 Nd1 -151.6(3) . . . 2_755 ?
C16 Nd1 C25 Nd1 118.48(11) . . . 2_755 ?
C20 Nd1 C25 Nd1 123.45(7) . . . 2_755 ?
C26 C25 C26 C27 39.1(6) 2_755 . . . ?
Nd1 C25 C26 C27 -89.2(9) 2_755 . . . ?
Nd1 C25 C26 C27 -163.7(8) . . . . ?
C26 C25 C26 Nd1 -157.13(18) 2_755 . . . ?
Nd1 C25 C26 Nd1 74.5(5) 2_755 . . . ?
C25 Nd1 C26 C27 145.9(15) . . . . ?
C1 Nd1 C26 C27 42.7(13) . . . . ?
C18 Nd1 C26 C27 -162.0(13) . . . . ?
C13 Nd1 C26 C27 30.2(14) . . . . ?
C17 Nd1 C26 C27 -135.3(13) . . . . ?
C19 Nd1 C26 C27 -152.2(13) . . . . ?
C2 Nd1 C26 C27 19.1(13) . . . . ?
C7 Nd1 C26 C27 -7.5(13) . . . . ?
C8 Nd1 C26 C27 -6.3(14) . . . . ?
C16 Nd1 C26 C27 -101.4(13) . . . . ?
C20 Nd1 C26 C27 -126.0(13) . . . . ?
C1 Nd1 C26 C25 -103.3(2) . . . . ?
C18 Nd1 C26 C25 52.0(3) . . . . ?
C13 Nd1 C26 C25 -115.7(2) . . . . ?
C17 Nd1 C26 C25 78.8(3) . . . . ?
C19 Nd1 C26 C25 61.9(2) . . . . ?
C2 Nd1 C26 C25 -126.8(3) . . . . ?
C7 Nd1 C26 C25 -153.5(2) . . . . ?
C8 Nd1 C26 C25 -152.20(19) . . . . ?
C16 Nd1 C26 C25 112.6(2) . . . . ?
C20 Nd1 C26 C25 88.1(2) . . . . ?
C25 C26 C27 C28 -141.7(8) . . . . ?
Nd1 C26 C27 C28 81.2(14) . . . . ?
C29 C29 C30 C31 -159.4(7) 2_655 . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.60
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.132
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dm13408_0m
_database_code_depnum_ccdc_archive 'CCDC 1518456'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_audit_creation_date             2016-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C62 H68 B2 La2 N4 Si2, 3(C6 H6)'
_chemical_formula_sum            'C80 H86 B2 La2 N4 Si2'
_chemical_formula_weight         1459.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7103(19)
_cell_length_b                   11.678(2)
_cell_length_c                   14.604(3)
_cell_angle_alpha                73.746(3)
_cell_angle_beta                 85.409(3)
_cell_angle_gamma                89.834(3)
_cell_volume                     1747.5(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5717
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.697
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0954 before and 0.0554 after correction.
The Ratio of minimum to maximum transmission is 0.6779.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11432
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.457
_diffrn_ambient_temperature      140.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5425
_reflns_number_total             6397
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6397
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1243
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C25 = N1-C25'
 1.34 with sigma of 0.01
 C25-C26 = C25'-C26'
 1.5 with sigma of 0.01
 C32-C37
 1.39 with sigma of 0.01
 C25'-C27' = C25'-C31'
 2.56 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C25'
\\sim C26' \\sim C27' \\sim C28' \\sim C29' \\sim C30' \\sim C31': within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C25(0.5) H25(0.5) C26(0.5) C27(0.5) H27(0.5) C28(0.5) H28(0.5)
 C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5) C25'(0.5) H25'(0.5)
 C26'(0.5) C27'(0.5) H27'(0.5) C28'(0.5) H28'(0.5) C29'(0.5) H29'(0.5)
 C30'(0.5) H30'(0.5) C31'(0.5) H31'(0.5)
5.a Ternary CH refined with riding coordinates:
 C17(H17), C19(H19)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B)
5.c Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C20(H20), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C25'(H25'), C27'(H27'), C28'(H28'), C29'(H29'), C30'(H30'), C31'(H31'),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
  C40(H40)
5.e Fitted hexagon refined as free rotating group:
 C26(C27,C28,C29,C30,C31), C26'(C27',C28',C29',C30',C31'), C32(C33,C34,C35,C36,
 C37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.40610(2) 0.38766(2) 0.45824(2) 0.02069(11) Uani 1 1 d . . . . .
N1 N 0.4000(3) 0.4906(3) 0.5839(3) 0.0214(8) Uani 1 1 d D . . . .
N2 N 0.1759(4) 0.2693(4) 0.2844(3) 0.0324(10) Uani 1 1 d . . . . .
Si1 Si 0.70574(11) 0.25097(11) 0.62454(9) 0.0225(3) Uani 1 1 d . . . . .
B1 B 0.2122(5) 0.3702(5) 0.3140(4) 0.0237(11) Uani 1 1 d . . . . .
C1 C 0.5619(4) 0.2202(4) 0.5708(3) 0.0242(10) Uani 1 1 d . . . . .
C2 C 0.5560(4) 0.1874(4) 0.4816(3) 0.0234(10) Uani 1 1 d . . . . .
C3 C 0.6421(5) 0.2013(4) 0.4015(4) 0.0308(11) Uani 1 1 d . . . . .
H3 H 0.7229 0.2353 0.4003 0.037 Uiso 1 1 calc R . . . .
C4 C 0.6086(5) 0.1654(5) 0.3251(4) 0.0359(12) Uani 1 1 d . . . . .
H4 H 0.6672 0.1753 0.2710 0.043 Uiso 1 1 calc R . . . .
C5 C 0.4896(5) 0.1140(5) 0.3244(4) 0.0376(13) Uani 1 1 d . . . . .
H5 H 0.4705 0.0863 0.2718 0.045 Uiso 1 1 calc R . . . .
C6 C 0.4034(5) 0.1046(4) 0.3985(4) 0.0328(12) Uani 1 1 d . . . . .
H6 H 0.3224 0.0725 0.3969 0.039 Uiso 1 1 calc R . . . .
C7 C 0.4317(4) 0.1416(4) 0.4778(4) 0.0278(11) Uani 1 1 d . . . . .
C8 C 0.3606(4) 0.1432(4) 0.5641(4) 0.0271(11) Uani 1 1 d . . . . .
C9 C 0.2350(4) 0.1084(4) 0.5989(4) 0.0347(12) Uani 1 1 d . . . . .
H9 H 0.1815 0.0805 0.5605 0.042 Uiso 1 1 calc R . . . .
C10 C 0.1916(5) 0.1148(5) 0.6865(5) 0.0457(15) Uani 1 1 d . . . . .
H10 H 0.1075 0.0909 0.7095 0.055 Uiso 1 1 calc R . . . .
C11 C 0.2691(5) 0.1566(5) 0.7446(4) 0.0405(13) Uani 1 1 d . . . . .
H11 H 0.2368 0.1593 0.8065 0.049 Uiso 1 1 calc R . . . .
C12 C 0.3914(5) 0.1938(5) 0.7125(4) 0.0326(12) Uani 1 1 d . . . . .
H12 H 0.4418 0.2242 0.7514 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4407(4) 0.1866(4) 0.6228(3) 0.0254(10) Uani 1 1 d . . . . .
C14 C 0.7071(5) 0.1427(5) 0.7474(4) 0.0376(13) Uani 1 1 d . . . . .
H14A H 0.7822 0.1574 0.7769 0.056 Uiso 1 1 calc R . . . .
H14B H 0.6322 0.1535 0.7871 0.056 Uiso 1 1 calc R . . . .
H14C H 0.7075 0.0609 0.7420 0.056 Uiso 1 1 calc R . . . .
C15 C 0.8501(5) 0.2200(5) 0.5544(4) 0.0380(13) Uani 1 1 d . . . . .
H15A H 0.9245 0.2367 0.5838 0.057 Uiso 1 1 calc R . . . .
H15B H 0.8490 0.1361 0.5545 0.057 Uiso 1 1 calc R . . . .
H15C H 0.8521 0.2711 0.4884 0.057 Uiso 1 1 calc R . . . .
C16 C 0.1496(4) 0.4058(4) 0.3998(3) 0.0230(10) Uani 1 1 d . . . . .
H16 H 0.0909 0.3524 0.4433 0.028 Uiso 1 1 calc R . . . .
C17 C 0.1774(4) 0.5153(4) 0.4153(3) 0.0230(10) Uani 1 1 d . . . . .
H17 H 0.1279 0.5378 0.4684 0.028 Uiso 1 1 calc R . . . .
C18 C 0.2743(4) 0.5953(4) 0.3619(3) 0.0217(9) Uani 1 1 d . . . . .
C19 C 0.3423(4) 0.5617(4) 0.2855(3) 0.0249(10) Uani 1 1 d . . . . .
H19 H 0.4101 0.6171 0.2465 0.030 Uiso 1 1 calc R . . . .
C20 C 0.3213(4) 0.4551(4) 0.2635(3) 0.0242(10) Uani 1 1 d . . . . .
H20 H 0.3758 0.4345 0.2162 0.029 Uiso 1 1 calc R . . . .
C21 C 0.0766(6) 0.1821(6) 0.3372(5) 0.0497(16) Uani 1 1 d . . . . .
H21A H 0.1084 0.1005 0.3455 0.060 Uiso 1 1 calc R . . . .
H21B H 0.0580 0.1931 0.4016 0.060 Uiso 1 1 calc R . . . .
C22 C -0.0393(6) 0.1931(7) 0.2894(5) 0.0601(18) Uani 1 1 d . . . . .
H22A H -0.1008 0.1333 0.3278 0.090 Uiso 1 1 calc R . . . .
H22B H -0.0727 0.2731 0.2823 0.090 Uiso 1 1 calc R . . . .
H22C H -0.0223 0.1804 0.2261 0.090 Uiso 1 1 calc R . . . .
C23 C 0.2347(5) 0.2462(5) 0.1984(4) 0.0346(12) Uani 1 1 d . . . . .
H23A H 0.2201 0.1614 0.2018 0.042 Uiso 1 1 calc R . . . .
H23B H 0.3263 0.2598 0.1959 0.042 Uiso 1 1 calc R . . . .
C24 C 0.1858(6) 0.3246(6) 0.1066(4) 0.0425(14) Uani 1 1 d . . . . .
H24A H 0.2287 0.3051 0.0513 0.064 Uiso 1 1 calc R . . . .
H24B H 0.0955 0.3102 0.1078 0.064 Uiso 1 1 calc R . . . .
H24C H 0.2017 0.4087 0.1020 0.064 Uiso 1 1 calc R . . . .
C25 C 0.3608(7) 0.5166(8) 0.6640(5) 0.0268(14) Uani 0.5 1 d D U P A 1
H25 H 0.4180 0.5631 0.6859 0.032 Uiso 0.5 1 calc R . P A 1
C26 C 0.2419(5) 0.4845(7) 0.7247(5) 0.0291(13) Uani 0.5 1 d D U P A 1
C27 C 0.1420(6) 0.4270(7) 0.6997(4) 0.0329(14) Uani 0.5 1 d G U P A 1
H27 H 0.1487 0.4053 0.6416 0.039 Uiso 0.5 1 calc R . P A 1
C28 C 0.0323(5) 0.4014(7) 0.7599(5) 0.0385(16) Uani 0.5 1 d G U P A 1
H28 H -0.0360 0.3622 0.7428 0.046 Uiso 0.5 1 calc R . P A 1
C29 C 0.0224(5) 0.4333(8) 0.8450(5) 0.0430(15) Uani 0.5 1 d G U P A 1
H29 H -0.0526 0.4158 0.8861 0.052 Uiso 0.5 1 calc R . P A 1
C30 C 0.1223(7) 0.4908(8) 0.8699(4) 0.0416(14) Uani 0.5 1 d G U P A 1
H30 H 0.1156 0.5126 0.9281 0.050 Uiso 0.5 1 calc R . P A 1
C31 C 0.2321(6) 0.5164(7) 0.8098(5) 0.0357(14) Uani 0.5 1 d G U P A 1
H31 H 0.3004 0.5557 0.8269 0.043 Uiso 0.5 1 calc R . P A 1
C25' C 0.2977(6) 0.4416(8) 0.6209(5) 0.0274(14) Uani 0.5 1 d D U P A 2
H25' H 0.2612 0.3880 0.5918 0.033 Uiso 0.5 1 calc R . P A 2
C26' C 0.2283(5) 0.4619(7) 0.7087(4) 0.0304(13) Uani 0.5 1 d D U P A 2
C27' C 0.1030(5) 0.4263(7) 0.7289(5) 0.0360(14) Uani 0.5 1 d DG U P A 2
H27' H 0.0622 0.3938 0.6861 0.043 Uiso 0.5 1 calc R . P A 2
C28' C 0.0374(5) 0.4383(8) 0.8117(5) 0.0404(14) Uani 0.5 1 d G U P A 2
H28' H -0.0482 0.4139 0.8255 0.048 Uiso 0.5 1 calc R . P A 2
C29' C 0.0972(6) 0.4858(9) 0.8742(4) 0.0427(15) Uani 0.5 1 d G U P A 2
H29' H 0.0524 0.4940 0.9308 0.051 Uiso 0.5 1 calc R . P A 2
C30' C 0.2225(7) 0.5214(8) 0.8540(4) 0.0408(16) Uani 0.5 1 d G U P A 2
H30' H 0.2633 0.5539 0.8968 0.049 Uiso 0.5 1 calc R . P A 2
C31' C 0.2880(5) 0.5094(7) 0.7712(5) 0.0323(14) Uani 0.5 1 d DG U P A 2
H31' H 0.3737 0.5338 0.7574 0.039 Uiso 0.5 1 calc R . P A 2
C32 C 0.3643(8) 0.6680(5) 1.0215(5) 0.122(4) Uani 1 1 d D . . . .
H32 H 0.3403 0.5872 1.0516 0.147 Uiso 1 1 calc R . . . .
C33 C 0.2788(6) 0.7466(7) 0.9720(5) 0.120(4) Uani 1 1 d G . . . .
H33 H 0.1963 0.7194 0.9684 0.144 Uiso 1 1 calc R . . . .
C34 C 0.3140(7) 0.8650(6) 0.9280(4) 0.110(4) Uani 1 1 d G . . . .
H34 H 0.2555 0.9187 0.8942 0.132 Uiso 1 1 calc R . . . .
C35 C 0.4346(8) 0.9047(5) 0.9334(5) 0.108(4) Uani 1 1 d G . . . .
H35 H 0.4586 0.9856 0.9033 0.130 Uiso 1 1 calc R . . . .
C36 C 0.5201(6) 0.8262(8) 0.9828(6) 0.114(4) Uani 1 1 d G . . . .
H36 H 0.6026 0.8533 0.9865 0.137 Uiso 1 1 calc R . . . .
C37 C 0.4850(7) 0.7078(7) 1.0269(5) 0.115(4) Uani 1 1 d DG . . . .
H37 H 0.5434 0.6541 1.0607 0.138 Uiso 1 1 calc R . . . .
C38 C 1.0251(8) 0.9123(7) 0.0783(5) 0.069(2) Uani 1 1 d . . . . .
H38 H 1.0416 0.8515 0.1344 0.083 Uiso 1 1 calc R . . . .
C39 C 0.9483(6) 0.8880(6) 0.0174(4) 0.0514(16) Uani 1 1 d . . . . .
H39 H 0.9144 0.8097 0.0290 0.062 Uiso 1 1 calc R . . . .
C40 C 0.9191(8) 0.9757(7) -0.0607(5) 0.065(2) Uani 1 1 d . . . . .
H40 H 0.8616 0.9606 -0.1025 0.078 Uiso 1 1 calc R . . . .


_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 N1 2.456(4) . ?
La1 N1 2.456(3) 2_666 ?
La1 C1 2.816(5) . ?
La1 C2 2.790(5) . ?
La1 C7 2.822(5) . ?
La1 C8 2.862(4) . ?
La1 C13 2.899(4) . ?
La1 C16 2.931(4) . ?
La1 C17 2.883(4) . ?
La1 C18 2.871(4) . ?
La1 C19 2.891(5) . ?
La1 C25' 2.789(6) . ?
N1 La1 2.456(3) 2_666 ?
N1 C25 1.326(7) . ?
N1 C25' 1.248(7) . ?
N2 B1 1.428(6) . ?
N2 C21 1.482(7) . ?
N2 C23 1.453(7) . ?
Si1 C1 1.864(5) . ?
Si1 C14 1.884(5) . ?
Si1 C15 1.876(5) . ?
Si1 C18 1.875(5) 2_666 ?
B1 C16 1.533(7) . ?
B1 C20 1.533(7) . ?
C1 C2 1.464(7) . ?
C1 C13 1.447(6) . ?
C2 C3 1.402(7) . ?
C2 C7 1.447(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.345(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(7) . ?
C7 C8 1.424(7) . ?
C8 C9 1.418(7) . ?
C8 C13 1.446(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.348(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.412(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.396(6) . ?
C17 H17 1.0000 . ?
C17 C18 1.424(6) . ?
C18 Si1 1.875(5) 2_666 ?
C18 C19 1.428(7) . ?
C19 H19 1.0000 . ?
C19 C20 1.394(7) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.460(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.527(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 La1 2.976(7) 2_666 ?
C25 H25 0.9500 . ?
C25 C26 1.477(7) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C25' H25' 0.9500 . ?
C25' C26' 1.506(6) . ?
C26' C27' 1.3900 . ?
C26' C31' 1.3900 . ?
C27' H27' 0.9500 . ?
C27' C28' 1.3900 . ?
C28' H28' 0.9500 . ?
C28' C29' 1.3900 . ?
C29' H29' 0.9500 . ?
C29' C30' 1.3900 . ?
C30' H30' 0.9500 . ?
C30' C31' 1.3900 . ?
C31' H31' 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.344(8) . ?
C38 C40 1.388(9) 2_775 ?
C39 H39 0.9500 . ?
C39 C40 1.361(9) . ?
C40 C38 1.388(9) 2_775 ?
C40 H40 0.9500 . ?

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 N1 77.71(13) . 2_666 ?
N1 La1 C1 87.11(13) . . ?
N1 La1 C1 82.93(12) 2_666 . ?
N1 La1 C2 87.43(13) 2_666 . ?
N1 La1 C2 117.27(13) . . ?
N1 La1 C7 116.25(13) 2_666 . ?
N1 La1 C7 128.22(13) . . ?
N1 La1 C8 103.09(14) . . ?
N1 La1 C8 131.43(12) 2_666 . ?
N1 La1 C13 108.99(12) 2_666 . ?
N1 La1 C13 80.24(13) . . ?
N1 La1 C16 103.82(13) . . ?
N1 La1 C16 137.08(12) 2_666 . ?
N1 La1 C17 81.97(13) . . ?
N1 La1 C17 115.71(12) 2_666 . ?
N1 La1 C18 87.98(12) 2_666 . ?
N1 La1 C18 81.91(13) . . ?
N1 La1 C19 79.52(12) 2_666 . ?
N1 La1 C19 106.64(13) . . ?
N1 La1 C25' 26.56(16) . . ?
N1 La1 C25' 104.26(18) 2_666 . ?
C1 La1 C7 49.83(13) . . ?
C1 La1 C8 49.07(13) . . ?
C1 La1 C13 29.28(13) . . ?
C1 La1 C16 139.69(13) . . ?
C1 La1 C17 155.48(14) . . ?
C1 La1 C18 167.04(13) . . ?
C1 La1 C19 154.67(14) . . ?
C2 La1 C1 30.27(14) . . ?
C2 La1 C7 29.87(13) . . ?
C2 La1 C8 48.30(13) . . ?
C2 La1 C13 47.97(14) . . ?
C2 La1 C16 125.78(13) . . ?
C2 La1 C17 153.54(13) . . ?
C2 La1 C18 158.72(14) . . ?
C2 La1 C19 130.09(14) . . ?
C7 La1 C8 29.00(15) . . ?
C7 La1 C13 48.01(14) . . ?
C7 La1 C16 96.66(13) . . ?
C7 La1 C17 124.06(13) . . ?
C7 La1 C18 143.13(13) . . ?
C7 La1 C19 124.51(14) . . ?
C8 La1 C13 29.06(13) . . ?
C8 La1 C16 90.63(13) . . ?
C8 La1 C17 112.39(13) . . ?
C8 La1 C18 140.57(13) . . ?
C8 La1 C19 141.27(13) . . ?
C13 La1 C16 113.56(12) . . ?
C17 La1 C13 126.50(13) . . ?
C17 La1 C16 27.78(13) . . ?
C17 La1 C19 49.73(13) . . ?
C18 La1 C13 151.95(14) . . ?
C18 La1 C16 50.83(12) . . ?
C18 La1 C17 28.65(12) . . ?
C18 La1 C19 28.70(14) . . ?
C19 La1 C13 170.30(12) . . ?
C19 La1 C16 58.64(12) . . ?
C25' La1 C1 90.7(2) . . ?
C25' La1 C2 118.7(2) . . ?
C25' La1 C7 114.6(2) . . ?
C25' La1 C8 85.8(2) . . ?
C25' La1 C13 71.9(2) . . ?
C25' La1 C16 84.12(18) . . ?
C25' La1 C17 70.0(2) . . ?
C25' La1 C18 82.5(2) . . ?
C25' La1 C19 111.2(2) . . ?
La1 N1 La1 102.29(13) . 2_666 ?
C25 N1 La1 99.4(4) . 2_666 ?
C25 N1 La1 158.0(4) . . ?
C25' N1 La1 165.9(4) . 2_666 ?
C25' N1 La1 91.8(4) . . ?
B1 N2 C21 123.5(4) . . ?
B1 N2 C23 121.3(4) . . ?
C23 N2 C21 115.3(4) . . ?
C1 Si1 C14 108.2(2) . . ?
C1 Si1 C15 110.7(2) . . ?
C1 Si1 C18 117.1(2) . 2_666 ?
C15 Si1 C14 105.8(3) . . ?
C15 Si1 C18 107.2(2) . 2_666 ?
C18 Si1 C14 107.3(2) 2_666 . ?
N2 B1 La1 129.3(3) . . ?
N2 B1 C16 124.7(4) . . ?
N2 B1 C20 123.3(5) . . ?
C16 B1 La1 68.6(2) . . ?
C20 B1 La1 69.2(2) . . ?
C20 B1 C16 111.9(4) . . ?
Si1 C1 La1 127.5(2) . . ?
C2 C1 La1 73.9(2) . . ?
C2 C1 Si1 126.9(3) . . ?
C13 C1 La1 78.5(3) . . ?
C13 C1 Si1 125.0(4) . . ?
C13 C1 C2 105.4(4) . . ?
C1 C2 La1 75.8(3) . . ?
C3 C2 La1 110.2(3) . . ?
C3 C2 C1 132.1(4) . . ?
C3 C2 C7 118.3(4) . . ?
C7 C2 La1 76.3(3) . . ?
C7 C2 C1 109.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.0(5) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(5) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 La1 73.8(3) . . ?
C6 C7 La1 115.4(3) . . ?
C6 C7 C2 119.7(5) . . ?
C6 C7 C8 132.8(4) . . ?
C8 C7 La1 77.1(3) . . ?
C8 C7 C2 107.4(4) . . ?
C7 C8 La1 73.9(3) . . ?
C7 C8 C13 108.5(4) . . ?
C9 C8 La1 117.1(3) . . ?
C9 C8 C7 132.0(5) . . ?
C9 C8 C13 119.5(5) . . ?
C13 C8 La1 76.9(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C1 C13 La1 72.2(3) . . ?
C8 C13 La1 74.1(3) . . ?
C8 C13 C1 109.2(4) . . ?
C12 C13 La1 117.8(3) . . ?
C12 C13 C1 132.0(4) . . ?
C12 C13 C8 118.7(4) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
La1 C16 H16 114.4 . . ?
B1 C16 La1 82.3(3) . . ?
B1 C16 H16 119.5 . . ?
C17 C16 La1 74.2(2) . . ?
C17 C16 B1 121.1(4) . . ?
C17 C16 H16 119.5 . . ?
La1 C17 H17 118.0 . . ?
C16 C17 La1 78.0(3) . . ?
C16 C17 H17 118.0 . . ?
C16 C17 C18 124.1(4) . . ?
C18 C17 La1 75.2(2) . . ?
C18 C17 H17 118.0 . . ?
Si1 C18 La1 125.77(19) 2_666 . ?
C17 C18 La1 76.2(3) . . ?
C17 C18 Si1 122.0(4) . 2_666 ?
C17 C18 C19 116.7(4) . . ?
C19 C18 La1 76.4(3) . . ?
C19 C18 Si1 120.4(3) . 2_666 ?
La1 C19 H19 118.1 . . ?
C18 C19 La1 74.9(3) . . ?
C18 C19 H19 118.1 . . ?
C20 C19 La1 78.5(3) . . ?
C20 C19 C18 123.8(4) . . ?
C20 C19 H19 118.1 . . ?
La1 C20 H20 115.5 . . ?
B1 C20 La1 81.7(3) . . ?
B1 C20 H20 119.3 . . ?
C19 C20 La1 73.9(3) . . ?
C19 C20 B1 121.4(4) . . ?
C19 C20 H20 119.3 . . ?
N2 C21 H21A 108.9 . . ?
N2 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 N2 113.5(6) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 108.9 . . ?
N2 C23 H23B 108.9 . . ?
N2 C23 C24 113.2(5) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
La1 C25 H25 60.8 2_666 . ?
N1 C25 La1 54.5(3) . 2_666 ?
N1 C25 H25 115.0 . . ?
N1 C25 C26 130.1(7) . . ?
C26 C25 La1 172.9(6) . 2_666 ?
C26 C25 H25 115.0 . . ?
C27 C26 C25 123.3(5) . . ?
C27 C26 C31 120.0 . . ?
C31 C26 C25 116.7(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
La1 C25' H25' 56.2 . . ?
N1 C25' La1 61.6(3) . . ?
N1 C25' H25' 117.8 . . ?
N1 C25' C26' 124.3(6) . . ?
C26' C25' La1 174.0(5) . . ?
C26' C25' H25' 117.8 . . ?
C27' C26' C25' 118.3(4) . . ?
C27' C26' C31' 120.0 . . ?
C31' C26' C25' 121.6(4) . . ?
C26' C27' H27' 120.0 . . ?
C28' C27' C26' 120.0 . . ?
C28' C27' H27' 120.0 . . ?
C27' C28' H28' 120.0 . . ?
C27' C28' C29' 120.0 . . ?
C29' C28' H28' 120.0 . . ?
C28' C29' H29' 120.0 . . ?
C30' C29' C28' 120.0 . . ?
C30' C29' H29' 120.0 . . ?
C29' C30' H30' 120.0 . . ?
C29' C30' C31' 120.0 . . ?
C31' C30' H30' 120.0 . . ?
C26' C31' H31' 120.0 . . ?
C30' C31' C26' 120.0 . . ?
C30' C31' H31' 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C37 120.0 . . ?
C37 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 H38 119.4 . . ?
C39 C38 C40 121.3(6) . 2_775 ?
C40 C38 H38 119.4 2_775 . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 119.9(6) . . ?
C40 C39 H39 120.0 . . ?
C38 C40 H40 120.7 2_775 . ?
C39 C40 C38 118.7(6) . 2_775 ?
C39 C40 H40 120.7 . . ?

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 N1 C25 La1 171.0(13) . . . 2_666 ?
La1 N1 C25 C26 -16(2) . . . . ?
La1 N1 C25 C26 173.1(9) 2_666 . . . ?
La1 N1 C25' La1 177(2) 2_666 . . . ?
La1 N1 C25' C26' -3(3) 2_666 . . . ?
La1 N1 C25' C26' 179.9(8) . . . . ?
La1 B1 C16 C17 66.3(4) . . . . ?
La1 B1 C20 C19 -65.4(4) . . . . ?
La1 C1 C2 C3 104.6(5) . . . . ?
La1 C1 C2 C7 -69.6(3) . . . . ?
La1 C1 C13 C8 65.3(3) . . . . ?
La1 C1 C13 C12 -111.7(5) . . . . ?
La1 C2 C3 C4 -88.5(5) . . . . ?
La1 C2 C7 C6 110.4(4) . . . . ?
La1 C2 C7 C8 -70.4(3) . . . . ?
La1 C7 C8 C9 112.2(5) . . . . ?
La1 C7 C8 C13 -69.8(3) . . . . ?
La1 C8 C9 C10 -90.4(5) . . . . ?
La1 C8 C13 C1 -64.1(3) . . . . ?
La1 C8 C13 C12 113.4(4) . . . . ?
La1 C16 C17 C18 62.7(4) . . . . ?
La1 C17 C18 Si1 -123.8(3) . . . 2_666 ?
La1 C17 C18 C19 66.7(4) . . . . ?
La1 C18 C19 C20 64.5(4) . . . . ?
La1 C19 C20 B1 69.4(4) . . . . ?
N1 C25 C26 C27 -6.5(13) . . . . ?
N1 C25 C26 C31 174.5(8) . . . . ?
N1 C25' C26' C27' 164.3(7) . . . . ?
N1 C25' C26' C31' -18.9(12) . . . . ?
N2 B1 C16 La1 123.8(5) . . . . ?
N2 B1 C16 C17 -169.9(5) . . . . ?
N2 B1 C20 La1 -124.1(5) . . . . ?
N2 B1 C20 C19 170.5(5) . . . . ?
Si1 C1 C2 La1 -125.1(4) . . . . ?
Si1 C1 C2 C3 -20.5(8) . . . . ?
Si1 C1 C2 C7 165.2(3) . . . . ?
Si1 C1 C13 La1 128.1(4) . . . . ?
Si1 C1 C13 C8 -166.6(3) . . . . ?
Si1 C1 C13 C12 16.3(8) . . . . ?
Si1 C18 C19 La1 123.8(3) 2_666 . . . ?
Si1 C18 C19 C20 -171.7(4) 2_666 . . . ?
B1 N2 C21 C22 106.7(6) . . . . ?
B1 N2 C23 C24 -78.3(6) . . . . ?
B1 C16 C17 La1 -70.6(4) . . . . ?
B1 C16 C17 C18 -7.9(7) . . . . ?
C1 C2 C3 C4 -177.4(5) . . . . ?
C1 C2 C7 La1 69.4(3) . . . . ?
C1 C2 C7 C6 179.8(4) . . . . ?
C1 C2 C7 C8 -1.1(5) . . . . ?
C2 C1 C13 La1 -69.5(3) . . . . ?
C2 C1 C13 C8 -4.2(5) . . . . ?
C2 C1 C13 C12 178.7(5) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C2 C7 C8 La1 68.2(3) . . . . ?
C2 C7 C8 C9 -179.6(5) . . . . ?
C2 C7 C8 C13 -1.6(5) . . . . ?
C3 C2 C7 La1 -105.8(4) . . . . ?
C3 C2 C7 C6 4.6(7) . . . . ?
C3 C2 C7 C8 -176.3(4) . . . . ?
C3 C4 C5 C6 3.2(8) . . . . ?
C4 C5 C6 C7 -2.1(8) . . . . ?
C5 C6 C7 La1 83.5(5) . . . . ?
C5 C6 C7 C2 -1.8(7) . . . . ?
C5 C6 C7 C8 179.4(5) . . . . ?
C6 C7 C8 La1 -112.8(5) . . . . ?
C6 C7 C8 C9 -0.6(9) . . . . ?
C6 C7 C8 C13 177.4(5) . . . . ?
C7 C2 C3 C4 -3.5(7) . . . . ?
C7 C8 C9 C10 177.2(5) . . . . ?
C7 C8 C13 La1 67.8(3) . . . . ?
C7 C8 C13 C1 3.7(5) . . . . ?
C7 C8 C13 C12 -178.8(4) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C9 C8 C13 La1 -113.9(4) . . . . ?
C9 C8 C13 C1 -178.0(4) . . . . ?
C9 C8 C13 C12 -0.5(7) . . . . ?
C9 C10 C11 C12 0.9(9) . . . . ?
C10 C11 C12 C13 -2.1(8) . . . . ?
C11 C12 C13 La1 88.1(5) . . . . ?
C11 C12 C13 C1 178.6(5) . . . . ?
C11 C12 C13 C8 1.8(7) . . . . ?
C13 C1 C2 La1 72.9(3) . . . . ?
C13 C1 C2 C3 177.6(5) . . . . ?
C13 C1 C2 C7 3.3(5) . . . . ?
C13 C8 C9 C10 -0.6(7) . . . . ?
C14 Si1 C1 La1 141.0(3) . . . . ?
C14 Si1 C1 C2 -121.0(4) . . . . ?
C14 Si1 C1 C13 37.6(5) . . . . ?
C15 Si1 C1 La1 -103.5(3) . . . . ?
C15 Si1 C1 C2 -5.5(5) . . . . ?
C15 Si1 C1 C13 153.1(4) . . . . ?
C16 B1 C20 La1 55.0(3) . . . . ?
C16 B1 C20 C19 -10.4(6) . . . . ?
C16 C17 C18 La1 -64.0(4) . . . . ?
C16 C17 C18 Si1 172.2(4) . . . 2_666 ?
C16 C17 C18 C19 2.7(7) . . . . ?
C17 C18 C19 La1 -66.6(3) . . . . ?
C17 C18 C19 C20 -2.1(7) . . . . ?
C18 Si1 C1 La1 19.8(4) 2_666 . . . ?
C18 Si1 C1 C2 117.8(4) 2_666 . . . ?
C18 Si1 C1 C13 -83.6(4) 2_666 . . . ?
C18 C19 C20 La1 -62.8(4) . . . . ?
C18 C19 C20 B1 6.6(7) . . . . ?
C20 B1 C16 La1 -55.3(4) . . . . ?
C20 B1 C16 C17 11.0(6) . . . . ?
C21 N2 B1 La1 86.0(6) . . . . ?
C21 N2 B1 C16 -3.6(8) . . . . ?
C21 N2 B1 C20 175.4(5) . . . . ?
C21 N2 C23 C24 101.2(6) . . . . ?
C23 N2 B1 La1 -94.5(5) . . . . ?
C23 N2 B1 C16 175.9(5) . . . . ?
C23 N2 B1 C20 -5.1(8) . . . . ?
C23 N2 C21 C22 -72.8(7) . . . . ?
C25 N1 C25' La1 -176.0(5) . . . . ?
C25 N1 C25' C26' 3.9(8) . . . . ?
C25 C26 C27 C28 -179.0(8) . . . . ?
C25 C26 C31 C30 179.0(8) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C25' N1 C25 La1 -178.2(5) . . . 2_666 ?
C25' N1 C25 C26 -5.1(9) . . . . ?
C25' C26' C27' C28' 176.9(8) . . . . ?
C25' C26' C31' C30' -176.8(8) . . . . ?
C26' C27' C28' C29' 0.0 . . . . ?
C27' C26' C31' C30' 0.0 . . . . ?
C27' C28' C29' C30' 0.0 . . . . ?
C28' C29' C30' C31' 0.0 . . . . ?
C29' C30' C31' C26' 0.0 . . . . ?
C31' C26' C27' C28' 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C38 C39 C40 C38 3.2(14) . . . 2_775 ?
C40 C38 C39 C40 -3.2(15) 2_775 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7-La
_database_code_depnum_ccdc_archive 'CCDC 1518457'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_audit_creation_date             2016-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C58 H76 B2 La2 N4 Si2), 1.5(C7 H8)'
_chemical_formula_sum            'C126.50 H164 B4 La4 N8 Si4'
_chemical_formula_weight         2507.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.7173(14)
_cell_length_b                   19.5181(14)
_cell_length_c                   21.7889(16)
_cell_angle_alpha                64.0720(10)
_cell_angle_beta                 67.2210(10)
_cell_angle_gamma                86.8250(10)
_cell_volume                     6537.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.191
_cell_measurement_theta_min      2.272
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0647 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.8965.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2566
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46821
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.136
_diffrn_ambient_temperature      140.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18662
_reflns_number_total             25418
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         2.256
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1347
_refine_ls_number_reflns         25418
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1417
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H87 of C87, H13S of C13S, H88 of C88, H5S of C5S, H101
  of C101, H29 of C29, H63 of C63, H33 of C33, H27 of C27, H91 of C91, H3 of C3,
   H61 of C61, H1S of C1S, H10S of C10S, H85 of C85, H75 of C75, H93 of C93,
  H42 of C42, H12S of C12S, H92 of C92, H28 of C28, H2S of C2S, H4 of C4, H36
  of C36, H12 of C12, H30 of C30, H11S of C11S, H102 of C102, H11 of C11, H5 of
  C5, H34 of C34, H94 of C94, H43 of C43, H49 of C49, H14S of C14S, H3S of C3S,
  H64 of C64, H68 of C68, H70 of C70, H62 of C62, H86 of C86, H10 of C10, H76
  of C76, H9 of C9, H67 of C67, H77 of C77, H69 of C69, H20 of C20, H17 of C17,
  H78 of C78, H99 of C99, H35 of C35, H4S of C4S, H44 of C44, H19 of C19, H6 of
  C6, H18 of C18, H41 of C41, H100 of C100
 At 1.5 times of:
  All C(H,H,H) groups, H54 of C54
2. Restrained distances
 C8S-C9S = C45-C46
 1.53 with sigma of 0.01
 C8S-C10S = C8S-C14S
 2.4 with sigma of 0.01
 C49-H49 = C109-H109 = C114-H114 = C54-H54
 0.9 with sigma of 0.02
3. Rigid bond restraints
 N2, C45
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C45 \\sim C46: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C8S \\sim C9S \\sim C10S \\sim C11S \\sim C12S \\sim C13S \\sim C14S: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C9S) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C8S) \\sim Ueq, Uanis(C9S) \\sim Ueq, Uanis(C10S) \\sim Ueq, Uanis(C11S)
\\sim Ueq, Uanis(C12S) \\sim Ueq, Uanis(C13S) \\sim Ueq, Uanis(C14S) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: C8S(0.5) H8SA(0.5) H8SB(0.5) H8SC(0.5) C9S(0.5) C10S(0.5)
 H10S(0.5) C11S(0.5) H11S(0.5) C12S(0.5) H12S(0.5) C13S(0.5) H13S(0.5)
 C14S(0.5) H14S(0.5)
6.a Riding coordinates:
 C49(H49), C54(H54)
6.b Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C20(H20), C41(H41), C42(H42), C44(H44), C75(H75),
 C77(H77), C78(H78), C99(H99), C102(H102)
6.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C45(H45A,H45B), C47(H47A,H47B), C79(H79A,
 H79B), C81(H81A,H81B), C103(H10A,H10B), C105(H10F,H10G)
6.d Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C),
 C104(H10C,H10D,H10E), C106(H10H,H10I,H10J), C107(H10K,H10L,H10M), C108(H10N,
 H10O,H10P), C111(H11A,H11B,H11C), C112(H11D,H11E,H11F), C113(H11G,H11H,H11I),
 C116(H11J,H11K,H11L), C117(H11M,H11N,H11O), C118(H11P,H11Q,H11R), C7S(H7SA,
 H7SB,H7SC), C8S(H8SA,H8SB,H8SC)
6.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C19(H19), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35),
  C36(H36), C43(H43), C61(H61), C62(H62), C63(H63), C64(H64), C67(H67),
 C68(H68), C69(H69), C70(H70), C76(H76), C85(H85), C86(H86), C87(H87), C88(H88),
  C91(H91), C92(H92), C93(H93), C94(H94), C100(H100), C101(H101), C1S(H1S),
 C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C10S(H10S), C11S(H11S), C12S(H12S),
 C13S(H13S), C14S(H14S)
6.f Fitted hexagon refined as free rotating group:
 C9S(C10S,C11S,C12S,C13S,C14S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.69865(2) 0.14919(2) 0.10603(2) 0.01821(8) Uani 1 1 d . . . . .
La2 La 0.57054(2) 0.25602(2) 0.00527(2) 0.01778(8) Uani 1 1 d . . . . .
La3 La 0.21963(2) 0.70770(2) 0.51449(2) 0.01538(8) Uani 1 1 d . . . . .
La4 La 0.00657(2) 0.73617(2) 0.56514(2) 0.01460(8) Uani 1 1 d . . . . .
N1 N 0.4697(3) 0.3139(3) -0.1526(3) 0.0295(11) Uani 1 1 d . . . . .
N2 N 0.3300(3) 0.2763(3) 0.0613(3) 0.0416(14) Uani 1 1 d . U . . .
N3 N -0.1476(3) 0.8011(3) 0.4503(3) 0.0247(10) Uani 1 1 d . . . . .
N4 N -0.2385(3) 0.6747(3) 0.6831(2) 0.0233(10) Uani 1 1 d . . . . .
N5 N 0.6906(3) 0.3468(2) -0.0554(2) 0.0192(9) Uani 1 1 d . . . . .
N6 N 0.5753(3) 0.0622(3) 0.1658(2) 0.0225(10) Uani 1 1 d . . . . .
N7 N 0.0511(2) 0.7934(2) 0.6264(2) 0.0177(9) Uani 1 1 d . . . . .
N8 N 0.1705(2) 0.6516(2) 0.4517(2) 0.0188(9) Uani 1 1 d . . . . .
B1 B 0.5211(4) 0.2690(4) -0.1212(3) 0.0219(13) Uani 1 1 d . . . . .
B2 B 0.3946(4) 0.2820(4) 0.0770(4) 0.0297(15) Uani 1 1 d . . . . .
B3 B -0.0753(4) 0.8180(3) 0.4514(3) 0.0211(13) Uani 1 1 d . . . . .
B4 B -0.1633(4) 0.6499(3) 0.6758(3) 0.0208(13) Uani 1 1 d . . . . .
Si1 Si 0.70297(9) 0.09355(9) -0.05905(8) 0.0230(3) Uani 1 1 d . . . . .
Si2 Si 0.58379(9) 0.31514(9) 0.16603(8) 0.0239(3) Uani 1 1 d . . . . .
Si3 Si 0.17926(8) 0.92838(8) 0.39697(8) 0.0178(3) Uani 1 1 d . . . . .
Si4 Si 0.05839(9) 0.51602(8) 0.69435(9) 0.0230(3) Uani 1 1 d . . . . .
C1 C 0.7562(3) 0.0954(3) -0.0027(3) 0.0223(12) Uani 1 1 d . . . . .
C2 C 0.8188(3) 0.1557(3) -0.0313(3) 0.0234(12) Uani 1 1 d . . . . .
C3 C 0.8478(3) 0.2264(3) -0.0980(3) 0.0285(13) Uani 1 1 d . . . . .
H3 H 0.8221 0.2427 -0.1311 0.034 Uiso 1 1 calc R . . . .
C4 C 0.9120(4) 0.2701(4) -0.1138(3) 0.0352(15) Uani 1 1 d . . . . .
H4 H 0.9319 0.3161 -0.1595 0.042 Uiso 1 1 calc R . . . .
C5 C 0.9498(3) 0.2508(4) -0.0665(4) 0.0385(16) Uani 1 1 d . . . . .
H5 H 0.9932 0.2845 -0.0787 0.046 Uiso 1 1 calc R . . . .
C6 C 0.9247(3) 0.1826(4) -0.0014(3) 0.0335(14) Uani 1 1 d . . . . .
H6 H 0.9518 0.1680 0.0305 0.040 Uiso 1 1 calc R . . . .
C7 C 0.8594(3) 0.1360(3) 0.0167(3) 0.0241(12) Uani 1 1 d . . . . .
C8 C 0.8230(3) 0.0604(3) 0.0759(3) 0.0241(12) Uani 1 1 d . . . . .
C9 C 0.8421(4) 0.0098(4) 0.1370(3) 0.0326(14) Uani 1 1 d . . . . .
H9 H 0.8820 0.0266 0.1461 0.039 Uiso 1 1 calc R . . . .
C10 C 0.8021(4) -0.0624(4) 0.1818(4) 0.0420(17) Uani 1 1 d . . . . .
H10 H 0.8128 -0.0957 0.2237 0.050 Uiso 1 1 calc R . . . .
C11 C 0.7454(4) -0.0883(4) 0.1669(3) 0.0348(15) Uani 1 1 d . . . . .
H11 H 0.7207 -0.1401 0.1973 0.042 Uiso 1 1 calc R . . . .
C12 C 0.7241(4) -0.0412(3) 0.1094(3) 0.0308(13) Uani 1 1 d . . . . .
H12 H 0.6835 -0.0598 0.1023 0.037 Uiso 1 1 calc R . . . .
C13 C 0.7635(3) 0.0352(3) 0.0611(3) 0.0210(11) Uani 1 1 d . . . . .
C14 C 0.6493(4) -0.0034(3) -0.0205(4) 0.0358(15) Uani 1 1 d . . . . .
H14A H 0.6222 -0.0020 -0.0515 0.054 Uiso 1 1 calc R . . . .
H14B H 0.6864 -0.0409 -0.0203 0.054 Uiso 1 1 calc R . . . .
H14C H 0.6109 -0.0185 0.0306 0.054 Uiso 1 1 calc R . . . .
C15 C 0.7790(4) 0.1127(4) -0.1548(3) 0.0376(16) Uani 1 1 d . . . . .
H15A H 0.8097 0.1633 -0.1786 0.056 Uiso 1 1 calc R . . . .
H15B H 0.8138 0.0730 -0.1498 0.056 Uiso 1 1 calc R . . . .
H15C H 0.7528 0.1116 -0.1856 0.056 Uiso 1 1 calc R . . . .
C16 C 0.6325(3) 0.1656(3) -0.0732(3) 0.0210(11) Uani 1 1 d . . . . .
C17 C 0.6584(3) 0.2437(3) -0.1288(3) 0.0217(12) Uani 1 1 d . . . . .
H17 H 0.7158 0.2624 -0.1545 0.026 Uiso 1 1 calc R . . . .
C18 C 0.6074(3) 0.2952(3) -0.1487(3) 0.0231(12) Uani 1 1 d . . . . .
H18 H 0.6295 0.3493 -0.1875 0.028 Uiso 1 1 calc R . . . .
C19 C 0.4964(3) 0.1864(3) -0.0576(3) 0.0255(12) Uani 1 1 d . . . . .
H19 H 0.4424 0.1669 -0.0297 0.031 Uiso 1 1 calc R . . . .
C20 C 0.5504(3) 0.1407(3) -0.0404(3) 0.0227(12) Uani 1 1 d . . . . .
H20 H 0.5309 0.0864 -0.0008 0.027 Uiso 1 1 calc R . . . .
C21 C 0.3893(4) 0.2841(4) -0.1287(3) 0.0330(14) Uani 1 1 d . . . . .
H21A H 0.3585 0.3276 -0.1374 0.040 Uiso 1 1 calc R . . . .
H21B H 0.3677 0.2497 -0.0744 0.040 Uiso 1 1 calc R . . . .
C22 C 0.3797(4) 0.2408(4) -0.1678(4) 0.0499(19) Uani 1 1 d . . . . .
H22A H 0.3241 0.2225 -0.1489 0.075 Uiso 1 1 calc R . . . .
H22B H 0.3997 0.2748 -0.2215 0.075 Uiso 1 1 calc R . . . .
H22C H 0.4089 0.1968 -0.1584 0.075 Uiso 1 1 calc R . . . .
C23 C 0.4962(4) 0.3907(4) -0.2157(4) 0.0379(16) Uani 1 1 d . . . . .
H23A H 0.4696 0.3971 -0.2489 0.045 Uiso 1 1 calc R . . . .
H23B H 0.5531 0.3957 -0.2446 0.045 Uiso 1 1 calc R . . . .
C24 C 0.4802(5) 0.4533(4) -0.1919(4) 0.0515(19) Uani 1 1 d . . . . .
H24A H 0.4990 0.5034 -0.2360 0.077 Uiso 1 1 calc R . . . .
H24B H 0.4238 0.4493 -0.1641 0.077 Uiso 1 1 calc R . . . .
H24C H 0.5074 0.4480 -0.1599 0.077 Uiso 1 1 calc R . . . .
C25 C 0.6527(3) 0.2433(3) 0.1814(3) 0.0237(12) Uani 1 1 d . . . . .
C26 C 0.6331(4) 0.1673(4) 0.2435(3) 0.0308(14) Uani 1 1 d . . . . .
C27 C 0.5604(4) 0.1253(3) 0.3023(3) 0.0325(14) Uani 1 1 d . . . . .
H27 H 0.5133 0.1462 0.3026 0.039 Uiso 1 1 calc R . . . .
C28 C 0.5575(5) 0.0555(4) 0.3581(4) 0.0459(18) Uani 1 1 d . . . . .
H28 H 0.5086 0.0289 0.3978 0.055 Uiso 1 1 calc R . . . .
C29 C 0.6264(5) 0.0222(4) 0.3577(4) 0.0466(19) Uani 1 1 d . . . . .
H29 H 0.6227 -0.0271 0.3969 0.056 Uiso 1 1 calc R . . . .
C30 C 0.6981(4) 0.0587(4) 0.3025(3) 0.0383(16) Uani 1 1 d . . . . .
H30 H 0.7440 0.0352 0.3023 0.046 Uiso 1 1 calc R . . . .
C31 C 0.7020(4) 0.1325(4) 0.2458(3) 0.0309(14) Uani 1 1 d . . . . .
C32 C 0.7674(4) 0.1886(4) 0.1871(3) 0.0306(14) Uani 1 1 d . . . . .
C33 C 0.8484(4) 0.1868(4) 0.1677(4) 0.0427(18) Uani 1 1 d . . . . .
H33 H 0.8675 0.1416 0.1928 0.051 Uiso 1 1 calc R . . . .
C34 C 0.8998(4) 0.2531(5) 0.1107(4) 0.0467(19) Uani 1 1 d . . . . .
H34 H 0.9545 0.2532 0.0977 0.056 Uiso 1 1 calc R . . . .
C35 C 0.8721(4) 0.3188(4) 0.0729(4) 0.0410(16) Uani 1 1 d . . . . .
H35 H 0.9080 0.3631 0.0337 0.049 Uiso 1 1 calc R . . . .
C36 C 0.7928(4) 0.3204(4) 0.0919(3) 0.0333(14) Uani 1 1 d . . . . .
H36 H 0.7749 0.3659 0.0655 0.040 Uiso 1 1 calc R . . . .
C37 C 0.7376(3) 0.2553(3) 0.1500(3) 0.0255(12) Uani 1 1 d . . . . .
C38 C 0.5166(4) 0.3095(4) 0.2585(3) 0.0389(16) Uani 1 1 d . . . . .
H38A H 0.4800 0.3471 0.2513 0.058 Uiso 1 1 calc R . . . .
H38B H 0.4874 0.2576 0.2913 0.058 Uiso 1 1 calc R . . . .
H38C H 0.5474 0.3208 0.2813 0.058 Uiso 1 1 calc R . . . .
C39 C 0.6370(4) 0.4163(3) 0.1074(4) 0.0385(15) Uani 1 1 d . . . . .
H39A H 0.5992 0.4526 0.1004 0.058 Uiso 1 1 calc R . . . .
H39B H 0.6651 0.4271 0.1327 0.058 Uiso 1 1 calc R . . . .
H39C H 0.6744 0.4218 0.0587 0.058 Uiso 1 1 calc R . . . .
C40 C 0.5206(3) 0.3014(3) 0.1229(3) 0.0223(12) Uani 1 1 d . . . . .
C41 C 0.5075(3) 0.3640(3) 0.0631(3) 0.0253(12) Uani 1 1 d . . . . .
H41 H 0.5395 0.4152 0.0394 0.030 Uiso 1 1 calc R . . . .
C42 C 0.4527(3) 0.3576(3) 0.0369(3) 0.0241(12) Uani 1 1 d . . . . .
H42 H 0.4474 0.4033 -0.0055 0.029 Uiso 1 1 calc R . . . .
C43 C 0.4168(3) 0.2174(3) 0.1343(3) 0.0263(13) Uani 1 1 d . . . . .
H43 H 0.3918 0.1664 0.1557 0.032 Uiso 1 1 calc R . . . .
C44 C 0.4733(3) 0.2312(3) 0.1562(3) 0.0251(12) Uani 1 1 d . . . . .
H44 H 0.4814 0.1872 0.1980 0.030 Uiso 1 1 calc R . . . .
C45 C 0.2810(6) 0.2004(7) 0.0949(6) 0.101(3) Uani 1 1 d D U . . .
H45A H 0.2760 0.1929 0.0546 0.121 Uiso 1 1 calc R . . . .
H45B H 0.3081 0.1587 0.1188 0.121 Uiso 1 1 calc R . . . .
C46 C 0.2030(6) 0.1944(7) 0.1501(6) 0.113(3) Uani 1 1 d D U . . .
H46A H 0.1738 0.1439 0.1701 0.170 Uiso 1 1 calc R . . . .
H46B H 0.2075 0.2006 0.1908 0.170 Uiso 1 1 calc R . . . .
H46C H 0.1753 0.2348 0.1266 0.170 Uiso 1 1 calc R . . . .
C47 C 0.3035(4) 0.3402(4) 0.0137(4) 0.0389(16) Uani 1 1 d . . . . .
H47A H 0.2693 0.3204 -0.0017 0.047 Uiso 1 1 calc R . . . .
H47B H 0.3493 0.3734 -0.0318 0.047 Uiso 1 1 calc R . . . .
C48 C 0.2590(5) 0.3881(4) 0.0515(4) 0.057(2) Uani 1 1 d . . . . .
H48A H 0.2423 0.4306 0.0168 0.086 Uiso 1 1 calc R . . . .
H48B H 0.2129 0.3558 0.0960 0.086 Uiso 1 1 calc R . . . .
H48C H 0.2929 0.4088 0.0659 0.086 Uiso 1 1 calc R . . . .
C49 C 0.7123(3) 0.2926(3) -0.0093(3) 0.0219(12) Uani 1 1 d D . . . .
H49 H 0.7635 0.2966 -0.0131 0.026 Uiso 1 1 d DR . . . .
C50 C 0.7386(3) 0.4238(3) -0.1144(3) 0.0231(12) Uani 1 1 d . . . . .
C51 C 0.7794(4) 0.4178(4) -0.1865(3) 0.0324(14) Uani 1 1 d . . . . .
H51A H 0.7404 0.4018 -0.1991 0.049 Uiso 1 1 calc R . . . .
H51B H 0.8083 0.4680 -0.2265 0.049 Uiso 1 1 calc R . . . .
H51C H 0.8158 0.3798 -0.1805 0.049 Uiso 1 1 calc R . . . .
C52 C 0.6810(4) 0.4809(3) -0.1227(3) 0.0326(14) Uani 1 1 d . . . . .
H52A H 0.6423 0.4640 -0.1350 0.049 Uiso 1 1 calc R . . . .
H52B H 0.6543 0.4842 -0.0757 0.049 Uiso 1 1 calc R . . . .
H52C H 0.7089 0.5315 -0.1626 0.049 Uiso 1 1 calc R . . . .
C53 C 0.7988(3) 0.4484(3) -0.0954(3) 0.0320(14) Uani 1 1 d . . . . .
H53A H 0.7726 0.4523 -0.0486 0.048 Uiso 1 1 calc R . . . .
H53B H 0.8352 0.4104 -0.0895 0.048 Uiso 1 1 calc R . . . .
H53C H 0.8277 0.4986 -0.1355 0.048 Uiso 1 1 calc R . . . .
C54 C 0.5624(3) 0.1160(3) 0.1130(3) 0.0231(12) Uani 1 1 d D . . . .
H54 H 0.5167 0.1132 0.1047 0.035 Uiso 1 1 d DR . . . .
C55 C 0.5150(3) -0.0085(3) 0.2219(3) 0.0282(13) Uani 1 1 d . . . . .
C56 C 0.4953(4) -0.0457(4) 0.1803(3) 0.0369(15) Uani 1 1 d . . . . .
H56A H 0.5430 -0.0599 0.1514 0.055 Uiso 1 1 calc R . . . .
H56B H 0.4570 -0.0918 0.2164 0.055 Uiso 1 1 calc R . . . .
H56C H 0.4735 -0.0091 0.1466 0.055 Uiso 1 1 calc R . . . .
C57 C 0.4417(3) 0.0139(4) 0.2670(3) 0.0337(14) Uani 1 1 d . . . . .
H57A H 0.4031 -0.0321 0.3030 0.051 Uiso 1 1 calc R . . . .
H57B H 0.4549 0.0373 0.2936 0.051 Uiso 1 1 calc R . . . .
H57C H 0.4199 0.0509 0.2334 0.051 Uiso 1 1 calc R . . . .
C58 C 0.5519(4) -0.0649(4) 0.2723(3) 0.0357(15) Uani 1 1 d . . . . .
H58A H 0.5991 -0.0785 0.2420 0.054 Uiso 1 1 calc R . . . .
H58B H 0.5660 -0.0409 0.2980 0.054 Uiso 1 1 calc R . . . .
H58C H 0.5144 -0.1115 0.3092 0.054 Uiso 1 1 calc R . . . .
C59 C 0.2549(3) 0.8656(3) 0.4145(3) 0.0164(10) Uani 1 1 d . . . . .
C60 C 0.2987(3) 0.8617(3) 0.4583(3) 0.0177(11) Uani 1 1 d . . . . .
C61 C 0.2910(3) 0.8931(3) 0.5077(3) 0.0248(12) Uani 1 1 d . . . . .
H61 H 0.2481 0.9200 0.5201 0.030 Uiso 1 1 calc R . . . .
C62 C 0.3446(3) 0.8853(3) 0.5376(3) 0.0295(13) Uani 1 1 d . . . . .
H62 H 0.3392 0.9078 0.5697 0.035 Uiso 1 1 calc R . . . .
C63 C 0.4085(3) 0.8440(4) 0.5215(3) 0.0317(14) Uani 1 1 d . . . . .
H63 H 0.4455 0.8397 0.5425 0.038 Uiso 1 1 calc R . . . .
C64 C 0.4171(3) 0.8104(3) 0.4762(3) 0.0232(12) Uani 1 1 d . . . . .
H64 H 0.4596 0.7822 0.4661 0.028 Uiso 1 1 calc R . . . .
C65 C 0.3624(3) 0.8177(3) 0.4445(3) 0.0206(11) Uani 1 1 d . . . . .
C66 C 0.3625(3) 0.7968(3) 0.3893(3) 0.0205(11) Uani 1 1 d . . . . .
C67 C 0.4131(3) 0.7586(3) 0.3528(3) 0.0233(12) Uani 1 1 d . . . . .
H67 H 0.4528 0.7350 0.3684 0.028 Uiso 1 1 calc R . . . .
C68 C 0.4049(3) 0.7553(3) 0.2944(3) 0.0273(13) Uani 1 1 d . . . . .
H68 H 0.4396 0.7299 0.2689 0.033 Uiso 1 1 calc R . . . .
C69 C 0.3454(3) 0.7894(3) 0.2717(3) 0.0270(13) Uani 1 1 d . . . . .
H69 H 0.3420 0.7889 0.2295 0.032 Uiso 1 1 calc R . . . .
C70 C 0.2929(3) 0.8230(3) 0.3092(3) 0.0230(12) Uani 1 1 d . . . . .
H70 H 0.2511 0.8427 0.2951 0.028 Uiso 1 1 calc R . . . .
C71 C 0.2995(3) 0.8291(3) 0.3688(3) 0.0169(11) Uani 1 1 d . . . . .
C72 C 0.2139(3) 0.9916(3) 0.2937(3) 0.0284(13) Uani 1 1 d . . . . .
H72A H 0.2220 0.9594 0.2680 0.043 Uiso 1 1 calc R . . . .
H72B H 0.1744 1.0248 0.2838 0.043 Uiso 1 1 calc R . . . .
H72C H 0.2632 1.0234 0.2754 0.043 Uiso 1 1 calc R . . . .
C73 C 0.1662(3) 0.9954(3) 0.4388(3) 0.0255(12) Uani 1 1 d . . . . .
H73A H 0.1261 1.0274 0.4284 0.038 Uiso 1 1 calc R . . . .
H73B H 0.1499 0.9659 0.4929 0.038 Uiso 1 1 calc R . . . .
H73C H 0.2158 1.0284 0.4172 0.038 Uiso 1 1 calc R . . . .
C74 C 0.0805(3) 0.8754(3) 0.4301(3) 0.0174(11) Uani 1 1 d . . . . .
C75 C 0.0723(3) 0.8245(3) 0.4028(3) 0.0170(11) Uani 1 1 d . . . . .
H75 H 0.1211 0.8099 0.3736 0.020 Uiso 1 1 calc R . . . .
C76 C 0.0002(3) 0.7927(3) 0.4137(3) 0.0221(12) Uani 1 1 d . . . . .
H76 H -0.0011 0.7552 0.3974 0.027 Uiso 1 1 calc R . . . .
C77 C -0.0632(3) 0.8655(3) 0.4882(3) 0.0212(11) Uani 1 1 d . . . . .
H77 H -0.1098 0.8816 0.5185 0.025 Uiso 1 1 calc R . . . .
C78 C 0.0098(3) 0.8948(3) 0.4724(3) 0.0182(11) Uani 1 1 d . . . . .
H78 H 0.0142 0.9328 0.4905 0.022 Uiso 1 1 calc R . . . .
C79 C -0.1552(4) 0.7684(4) 0.4045(3) 0.0323(14) Uani 1 1 d . . . . .
H79A H -0.1022 0.7712 0.3678 0.039 Uiso 1 1 calc R . . . .
H79B H -0.1849 0.8011 0.3761 0.039 Uiso 1 1 calc R . . . .
C80 C -0.1940(4) 0.6878(4) 0.4443(4) 0.0455(17) Uani 1 1 d . . . . .
H80A H -0.1960 0.6717 0.4082 0.068 Uiso 1 1 calc R . . . .
H80B H -0.1644 0.6542 0.4714 0.068 Uiso 1 1 calc R . . . .
H80C H -0.2474 0.6842 0.4797 0.068 Uiso 1 1 calc R . . . .
C81 C -0.2172(3) 0.8329(3) 0.4824(3) 0.0294(13) Uani 1 1 d . . . . .
H81A H -0.2182 0.8324 0.5284 0.035 Uiso 1 1 calc R . . . .
H81B H -0.2647 0.8000 0.4963 0.035 Uiso 1 1 calc R . . . .
C82 C -0.2182(4) 0.9152(4) 0.4279(4) 0.0479(18) Uani 1 1 d . . . . .
H82A H -0.2654 0.9344 0.4512 0.072 Uiso 1 1 calc R . . . .
H82B H -0.1718 0.9482 0.4148 0.072 Uiso 1 1 calc R . . . .
H82C H -0.2182 0.9158 0.3826 0.072 Uiso 1 1 calc R . . . .
C83 C 0.1608(3) 0.5654(3) 0.6473(3) 0.0223(12) Uani 1 1 d . . . . .
C84 C 0.2299(3) 0.5501(3) 0.5974(3) 0.0216(12) Uani 1 1 d . . . . .
C85 C 0.2418(3) 0.5032(3) 0.5610(3) 0.0312(14) Uani 1 1 d . . . . .
H85 H 0.1984 0.4735 0.5678 0.037 Uiso 1 1 calc R . . . .
C86 C 0.3154(4) 0.5005(4) 0.5163(4) 0.0358(15) Uani 1 1 d . . . . .
H86 H 0.3224 0.4670 0.4939 0.043 Uiso 1 1 calc R . . . .
C87 C 0.3822(4) 0.5459(4) 0.5016(4) 0.0408(16) Uani 1 1 d . . . . .
H87 H 0.4327 0.5437 0.4689 0.049 Uiso 1 1 calc R . . . .
C88 C 0.3733(3) 0.5922(4) 0.5345(3) 0.0332(14) Uani 1 1 d . . . . .
H88 H 0.4175 0.6238 0.5241 0.040 Uiso 1 1 calc R . . . .
C89 C 0.2990(3) 0.5938(3) 0.5843(3) 0.0243(12) Uani 1 1 d . . . . .
C90 C 0.2736(3) 0.6307(3) 0.6330(3) 0.0241(12) Uani 1 1 d . . . . .
C91 C 0.3155(3) 0.6724(3) 0.6485(3) 0.0294(13) Uani 1 1 d . . . . .
H91 H 0.3708 0.6841 0.6226 0.035 Uiso 1 1 calc R . . . .
C92 C 0.2763(4) 0.6971(4) 0.7021(3) 0.0321(14) Uani 1 1 d . . . . .
H92 H 0.3047 0.7251 0.7138 0.039 Uiso 1 1 calc R . . . .
C93 C 0.1944(3) 0.6806(3) 0.7391(3) 0.0282(13) Uani 1 1 d . . . . .
H93 H 0.1677 0.6977 0.7757 0.034 Uiso 1 1 calc R . . . .
C94 C 0.1526(3) 0.6401(3) 0.7231(3) 0.0227(12) Uani 1 1 d . . . . .
H94 H 0.0972 0.6310 0.7480 0.027 Uiso 1 1 calc R . . . .
C95 C 0.1892(3) 0.6119(3) 0.6713(3) 0.0215(11) Uani 1 1 d . . . . .
C98 C -0.0180(3) 0.5790(3) 0.6770(3) 0.0209(11) Uani 1 1 d . . . . .
C99 C -0.0529(3) 0.6185(3) 0.7202(3) 0.0222(12) Uani 1 1 d . . . . .
H99 H -0.0284 0.6208 0.7528 0.027 Uiso 1 1 calc R . . . .
C100 C -0.1183(3) 0.6566(3) 0.7182(3) 0.0210(11) Uani 1 1 d . . . . .
H100 H -0.1348 0.6871 0.7439 0.025 Uiso 1 1 calc R . . . .
C101 C -0.1200(3) 0.6122(3) 0.6259(3) 0.0229(12) Uani 1 1 d . . . . .
H101 H -0.1374 0.6135 0.5898 0.027 Uiso 1 1 calc R . . . .
C102 C -0.0559(3) 0.5761(3) 0.6326(3) 0.0230(12) Uani 1 1 d . . . . .
H102 H -0.0334 0.5473 0.6027 0.028 Uiso 1 1 calc R . . . .
C103 C -0.2791(3) 0.7087(3) 0.7326(3) 0.0298(13) Uani 1 1 d . . . . .
H10A H -0.2603 0.6913 0.7731 0.036 Uiso 1 1 calc R . . . .
H10B H -0.3358 0.6901 0.7558 0.036 Uiso 1 1 calc R . . . .
C104 C -0.2670(4) 0.7958(4) 0.6929(4) 0.0426(17) Uani 1 1 d . . . . .
H10C H -0.2955 0.8155 0.7288 0.064 Uiso 1 1 calc R . . . .
H10D H -0.2111 0.8148 0.6708 0.064 Uiso 1 1 calc R . . . .
H10E H -0.2865 0.8135 0.6535 0.064 Uiso 1 1 calc R . . . .
C105 C -0.2814(3) 0.6634(3) 0.6452(3) 0.0312(14) Uani 1 1 d . . . . .
H10F H -0.2445 0.6739 0.5941 0.037 Uiso 1 1 calc R . . . .
H10G H -0.3191 0.7010 0.6408 0.037 Uiso 1 1 calc R . . . .
C106 C -0.3259(4) 0.5822(4) 0.6847(4) 0.0412(16) Uani 1 1 d . . . . .
H10H H -0.3538 0.5782 0.6562 0.062 Uiso 1 1 calc R . . . .
H10I H -0.2888 0.5447 0.6882 0.062 Uiso 1 1 calc R . . . .
H10J H -0.3635 0.5718 0.7349 0.062 Uiso 1 1 calc R . . . .
C107 C 0.0486(3) 0.4385(3) 0.6685(4) 0.0350(15) Uani 1 1 d . . . . .
H10K H -0.0059 0.4140 0.6943 0.052 Uiso 1 1 calc R . . . .
H10L H 0.0643 0.4608 0.6145 0.052 Uiso 1 1 calc R . . . .
H10M H 0.0823 0.3999 0.6832 0.052 Uiso 1 1 calc R . . . .
C108 C 0.0315(4) 0.4677(4) 0.7975(3) 0.0393(16) Uani 1 1 d . . . . .
H10N H -0.0223 0.4413 0.8237 0.059 Uiso 1 1 calc R . . . .
H10O H 0.0672 0.4303 0.8090 0.059 Uiso 1 1 calc R . . . .
H10P H 0.0354 0.5064 0.8138 0.059 Uiso 1 1 calc R . . . .
C109 C 0.1173(3) 0.7735(3) 0.5966(3) 0.0176(11) Uani 1 1 d D . . . .
C110 C 0.0345(3) 0.8325(3) 0.6758(3) 0.0208(11) Uani 1 1 d . . . . .
C111 C 0.1067(4) 0.8775(4) 0.6630(3) 0.0323(14) Uani 1 1 d . . . . .
H11A H 0.0920 0.9015 0.6967 0.048 Uiso 1 1 calc R . . . .
H11B H 0.1450 0.8427 0.6730 0.048 Uiso 1 1 calc R . . . .
H11C H 0.1296 0.9176 0.6112 0.048 Uiso 1 1 calc R . . . .
C112 C -0.0254(4) 0.8863(4) 0.6581(3) 0.0313(14) Uani 1 1 d . . . . .
H11D H -0.0388 0.9137 0.6886 0.047 Uiso 1 1 calc R . . . .
H11E H -0.0029 0.9235 0.6051 0.047 Uiso 1 1 calc R . . . .
H11F H -0.0727 0.8560 0.6691 0.047 Uiso 1 1 calc R . . . .
C113 C -0.0024(4) 0.7705(3) 0.7576(3) 0.0297(13) Uani 1 1 d . . . . .
H11G H -0.0136 0.7949 0.7907 0.045 Uiso 1 1 calc R . . . .
H11H H -0.0511 0.7439 0.7668 0.045 Uiso 1 1 calc R . . . .
H11I H 0.0341 0.7334 0.7673 0.045 Uiso 1 1 calc R . . . .
C114 C 0.1073(3) 0.6688(3) 0.4892(3) 0.0175(11) Uani 1 1 d D . . . .
C115 C 0.1719(3) 0.6146(3) 0.4028(3) 0.0254(12) Uani 1 1 d . . . . .
C116 C 0.1507(4) 0.6721(4) 0.3402(3) 0.0351(15) Uani 1 1 d . . . . .
H11J H 0.1885 0.7191 0.3114 0.053 Uiso 1 1 calc R . . . .
H11K H 0.1519 0.6499 0.3074 0.053 Uiso 1 1 calc R . . . .
H11L H 0.0981 0.6845 0.3614 0.053 Uiso 1 1 calc R . . . .
C117 C 0.1147(4) 0.5411(4) 0.4486(4) 0.0375(15) Uani 1 1 d . . . . .
H11M H 0.1161 0.5177 0.4166 0.056 Uiso 1 1 calc R . . . .
H11N H 0.1292 0.5052 0.4889 0.056 Uiso 1 1 calc R . . . .
H11O H 0.0618 0.5528 0.4700 0.056 Uiso 1 1 calc R . . . .
C118 C 0.2555(3) 0.5971(4) 0.3698(3) 0.0315(14) Uani 1 1 d . . . . .
H11P H 0.2920 0.6451 0.3403 0.047 Uiso 1 1 calc R . . . .
H11Q H 0.2699 0.5617 0.4104 0.047 Uiso 1 1 calc R . . . .
H11R H 0.2578 0.5734 0.3378 0.047 Uiso 1 1 calc R . . . .
C1S C 0.5822(4) 0.6640(5) 0.4551(4) 0.0489(19) Uani 1 1 d . . . . .
H1S H 0.5732 0.6209 0.4483 0.059 Uiso 1 1 calc R . . . .
C2S C 0.6157(4) 0.7335(5) 0.3933(4) 0.056(2) Uani 1 1 d . . . . .
H2S H 0.6293 0.7380 0.3448 0.068 Uiso 1 1 calc R . . . .
C3S C 0.6293(4) 0.7964(5) 0.4019(5) 0.058(2) Uani 1 1 d . . . . .
H3S H 0.6543 0.8443 0.3595 0.070 Uiso 1 1 calc R . . . .
C4S C 0.6061(4) 0.7891(4) 0.4735(5) 0.052(2) Uani 1 1 d . . . . .
H4S H 0.6129 0.8323 0.4810 0.062 Uiso 1 1 calc R . . . .
C5S C 0.5732(4) 0.7185(5) 0.5330(4) 0.0483(19) Uani 1 1 d . . . . .
H5S H 0.5578 0.7135 0.5819 0.058 Uiso 1 1 calc R . . . .
C6S C 0.5617(4) 0.6547(4) 0.5250(4) 0.0412(17) Uani 1 1 d . . . . .
C7S C 0.5251(4) 0.5790(5) 0.5944(4) 0.054(2) Uani 1 1 d . . . . .
H7SA H 0.5152 0.5861 0.6387 0.081 Uiso 1 1 calc R . . . .
H7SB H 0.4756 0.5613 0.5969 0.081 Uiso 1 1 calc R . . . .
H7SC H 0.5608 0.5406 0.5925 0.081 Uiso 1 1 calc R . . . .
C8S C 0.2676(10) 0.4640(7) 0.8095(8) 0.091(6) Uani 0.5 1 d D U P . .
H8SA H 0.3033 0.5017 0.7596 0.136 Uiso 0.5 1 calc R . P . .
H8SB H 0.2230 0.4880 0.8293 0.136 Uiso 0.5 1 calc R . P . .
H8SC H 0.2953 0.4460 0.8426 0.136 Uiso 0.5 1 calc R . P . .
C9S C 0.2405(5) 0.4002(4) 0.8048(4) 0.043(3) Uani 0.5 1 d D U P . .
C10S C 0.1889(5) 0.3386(5) 0.8683(4) 0.034(3) Uani 0.5 1 d DG U P . .
H10S H 0.1732 0.3374 0.9158 0.040 Uiso 0.5 1 calc R . P . .
C11S C 0.1602(5) 0.2787(4) 0.8623(5) 0.070(5) Uani 0.5 1 d G U P . .
H11S H 0.1249 0.2366 0.9056 0.085 Uiso 0.5 1 calc R . P . .
C12S C 0.1831(6) 0.2804(5) 0.7928(6) 0.062(4) Uani 0.5 1 d G U P . .
H12S H 0.1635 0.2394 0.7887 0.075 Uiso 0.5 1 calc R . P . .
C13S C 0.2347(6) 0.3420(6) 0.7293(5) 0.062(4) Uani 0.5 1 d G U P . .
H13S H 0.2504 0.3431 0.6818 0.074 Uiso 0.5 1 calc R . P . .
C14S C 0.2634(5) 0.4019(5) 0.7353(4) 0.052(4) Uani 0.5 1 d DG U P . .
H14S H 0.2987 0.4440 0.6920 0.063 Uiso 0.5 1 calc R . P . .
H114 H 0.063(2) 0.657(3) 0.485(3) 0.032(17) Uiso 1 1 d D . . . .
H109 H 0.150(3) 0.776(4) 0.617(4) 0.06(2) Uiso 1 1 d D . . . .


_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 N6 2.466(5) . ?
La1 C1 2.819(5) . ?
La1 C2 2.919(5) . ?
La1 C8 2.866(5) . ?
La1 C13 2.841(5) . ?
La1 C25 2.860(5) . ?
La1 C26 2.939(6) . ?
La1 C31 2.944(6) . ?
La1 C32 2.903(6) . ?
La1 C37 2.860(5) . ?
La1 C49 2.765(5) . ?
La1 C54 2.598(6) . ?
La2 N5 2.455(4) . ?
La2 C16 2.874(5) . ?
La2 C17 2.854(5) . ?
La2 C18 2.888(5) . ?
La2 C20 2.924(5) . ?
La2 C40 2.875(5) . ?
La2 C41 2.884(5) . ?
La2 C42 2.967(5) . ?
La2 C43 2.979(5) . ?
La2 C44 2.904(5) . ?
La2 C49 2.647(6) . ?
La2 C54 2.676(5) . ?
La2 H54 2.6109 . ?
La3 N8 2.513(4) . ?
La3 C59 2.814(5) . ?
La3 C60 2.931(5) . ?
La3 C66 2.887(5) . ?
La3 C71 2.840(5) . ?
La3 C83 2.854(5) . ?
La3 C84 2.847(5) . ?
La3 C89 2.808(5) . ?
La3 C90 2.899(5) . ?
La3 C95 2.919(5) . ?
La3 C109 2.757(5) . ?
La3 C114 2.596(5) . ?
La4 N7 2.449(4) . ?
La4 C74 2.868(5) . ?
La4 C75 2.920(5) . ?
La4 C77 2.919(5) . ?
La4 C78 2.851(5) . ?
La4 C98 2.883(5) . ?
La4 C99 2.918(5) . ?
La4 C100 2.972(5) . ?
La4 C101 2.937(5) . ?
La4 C102 2.888(5) . ?
La4 C109 2.646(5) . ?
La4 C114 2.689(5) . ?
N1 B1 1.433(8) . ?
N1 C21 1.448(8) . ?
N1 C23 1.461(7) . ?
N2 B2 1.401(9) . ?
N2 C45 1.501(12) . ?
N2 C47 1.440(8) . ?
N3 B3 1.421(8) . ?
N3 C79 1.450(7) . ?
N3 C81 1.467(7) . ?
N4 B4 1.434(7) . ?
N4 C103 1.455(7) . ?
N4 C105 1.439(7) . ?
N5 C49 1.277(7) . ?
N5 C50 1.511(6) . ?
N6 C54 1.271(7) . ?
N6 C55 1.517(7) . ?
N7 C109 1.285(7) . ?
N7 C110 1.506(6) . ?
N8 C114 1.276(6) . ?
N8 C115 1.519(7) . ?
B1 C18 1.518(8) . ?
B1 C19 1.537(8) . ?
B2 C42 1.560(9) . ?
B2 C43 1.512(9) . ?
B3 C76 1.515(8) . ?
B3 C77 1.540(8) . ?
B4 C100 1.515(8) . ?
B4 C101 1.529(8) . ?
Si1 C1 1.870(6) . ?
Si1 C14 1.861(6) . ?
Si1 C15 1.897(6) . ?
Si1 C16 1.881(6) . ?
Si2 C25 1.862(6) . ?
Si2 C38 1.874(6) . ?
Si2 C39 1.884(6) . ?
Si2 C40 1.863(6) . ?
Si3 C59 1.863(5) . ?
Si3 C72 1.881(5) . ?
Si3 C73 1.854(5) . ?
Si3 C74 1.880(5) . ?
Si4 C83 1.864(5) . ?
Si4 C98 1.874(5) . ?
Si4 C107 1.871(6) . ?
Si4 C108 1.876(6) . ?
C1 C2 1.446(8) . ?
C1 C13 1.425(7) . ?
C2 C3 1.424(8) . ?
C2 C7 1.432(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.352(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(8) . ?
C7 C8 1.440(8) . ?
C8 C9 1.434(8) . ?
C8 C13 1.438(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.360(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.423(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.428(8) . ?
C16 C20 1.428(8) . ?
C17 H17 1.0000 . ?
C17 C18 1.393(7) . ?
C18 H18 1.0000 . ?
C19 H19 0.9500 . ?
C19 C20 1.364(8) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.495(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.499(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.444(8) . ?
C25 C37 1.451(8) . ?
C26 C27 1.422(8) . ?
C26 C31 1.433(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.358(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.411(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.365(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.411(8) . ?
C31 C32 1.429(9) . ?
C32 C33 1.410(9) . ?
C32 C37 1.418(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.418(8) . ?
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 C41 1.439(8) . ?
C40 C44 1.399(8) . ?
C41 H41 1.0000 . ?
C41 C42 1.389(8) . ?
C42 H42 1.0000 . ?
C43 H43 0.9500 . ?
C43 C44 1.398(8) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.460(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.517(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9346 . ?
C50 C51 1.510(7) . ?
C50 C52 1.511(8) . ?
C50 C53 1.507(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9494 . ?
C55 C56 1.531(8) . ?
C55 C57 1.517(8) . ?
C55 C58 1.531(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.457(7) . ?
C59 C71 1.451(7) . ?
C60 C61 1.416(7) . ?
C60 C65 1.444(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.361(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.420(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.365(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.411(7) . ?
C65 C66 1.429(7) . ?
C66 C67 1.393(7) . ?
C66 C71 1.437(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.368(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.409(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.356(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.406(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.403(7) . ?
C74 C78 1.432(7) . ?
C75 H75 1.0000 . ?
C75 C76 1.407(7) . ?
C76 H76 0.9500 . ?
C77 H77 1.0000 . ?
C77 C78 1.364(7) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.485(9) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.530(8) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.448(7) . ?
C83 C95 1.435(8) . ?
C84 C85 1.411(8) . ?
C84 C89 1.450(8) . ?
C85 H85 0.9500 . ?
C85 C86 1.359(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.421(9) . ?
C87 H87 0.9500 . ?
C87 C88 1.348(9) . ?
C88 H88 0.9500 . ?
C88 C89 1.404(8) . ?
C89 C90 1.451(8) . ?
C90 C91 1.382(8) . ?
C90 C95 1.450(7) . ?
C91 H91 0.9500 . ?
C91 C92 1.388(8) . ?
C92 H92 0.9500 . ?
C92 C93 1.404(8) . ?
C93 H93 0.9500 . ?
C93 C94 1.370(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.398(8) . ?
C98 C99 1.418(7) . ?
C98 C102 1.425(8) . ?
C99 H99 1.0000 . ?
C99 C100 1.402(7) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.381(7) . ?
C102 H102 1.0000 . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 C104 1.515(8) . ?
C104 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C105 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 C106 1.531(9) . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C109 H109 0.90(2) . ?
C110 C111 1.516(8) . ?
C110 C112 1.536(7) . ?
C110 C113 1.540(7) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H114 0.91(2) . ?
C115 C116 1.520(8) . ?
C115 C117 1.513(8) . ?
C115 C118 1.537(7) . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C118 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C1S H1S 0.9500 . ?
C1S C2S 1.376(11) . ?
C1S C6S 1.346(10) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.372(12) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.390(11) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.369(11) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.371(10) . ?
C6S C7S 1.515(9) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C8S C9S 1.427(6) . ?
C9S C10S 1.3900 . ?
C9S C14S 1.3900 . ?
C10S H10S 0.9500 . ?
C10S C11S 1.3900 . ?
C11S H11S 0.9500 . ?
C11S C12S 1.3900 . ?
C12S H12S 0.9500 . ?
C12S C13S 1.3900 . ?
C13S H13S 0.9500 . ?
C13S C14S 1.3900 . ?
C14S H14S 0.9500 . ?

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
N6 La1 C1 89.44(15) . . ?
N6 La1 C2 118.43(15) . . ?
N6 La1 C8 106.61(16) . . ?
N6 La1 C13 83.26(15) . . ?
N6 La1 C25 100.02(15) . . ?
N6 La1 C26 83.03(16) . . ?
N6 La1 C31 95.78(16) . . ?
N6 La1 C32 123.97(16) . . ?
N6 La1 C37 127.64(15) . . ?
N6 La1 C49 117.62(15) . . ?
N6 La1 C54 28.92(15) . . ?
C1 La1 C2 29.13(15) . . ?
C1 La1 C8 48.72(15) . . ?
C1 La1 C13 29.15(15) . . ?
C1 La1 C25 164.47(15) . . ?
C1 La1 C26 166.72(17) . . ?
C1 La1 C31 143.53(15) . . ?
C1 La1 C32 134.01(16) . . ?
C1 La1 C37 142.90(16) . . ?
C2 La1 C26 157.25(17) . . ?
C2 La1 C31 133.18(17) . . ?
C8 La1 C2 46.65(15) . . ?
C8 La1 C26 123.35(16) . . ?
C8 La1 C31 95.57(16) . . ?
C8 La1 C32 88.73(16) . . ?
C13 La1 C2 46.50(15) . . ?
C13 La1 C8 29.18(15) . . ?
C13 La1 C25 163.66(15) . . ?
C13 La1 C26 138.25(16) . . ?
C13 La1 C31 115.70(15) . . ?
C13 La1 C32 116.61(16) . . ?
C13 La1 C37 140.39(16) . . ?
C25 La1 C2 138.79(16) . . ?
C25 La1 C8 137.21(16) . . ?
C25 La1 C26 28.80(16) . . ?
C25 La1 C31 48.23(16) . . ?
C25 La1 C32 48.48(16) . . ?
C25 La1 C37 29.39(16) . . ?
C26 La1 C31 28.19(16) . . ?
C32 La1 C2 111.12(17) . . ?
C32 La1 C26 46.29(17) . . ?
C32 La1 C31 28.29(17) . . ?
C37 La1 C2 113.81(16) . . ?
C37 La1 C8 111.22(16) . . ?
C37 La1 C26 46.05(17) . . ?
C37 La1 C31 46.60(17) . . ?
C37 La1 C32 28.48(16) . . ?
C49 La1 C1 86.99(15) . . ?
C49 La1 C2 71.87(15) . . ?
C49 La1 C8 116.21(15) . . ?
C49 La1 C13 115.12(15) . . ?
C49 La1 C25 77.73(15) . . ?
C49 La1 C26 106.19(16) . . ?
C49 La1 C31 121.22(16) . . ?
C49 La1 C32 100.83(17) . . ?
C49 La1 C37 75.32(16) . . ?
C54 La1 C1 84.64(16) . . ?
C54 La1 C2 108.68(16) . . ?
C54 La1 C8 121.57(17) . . ?
C54 La1 C13 92.82(16) . . ?
C54 La1 C25 97.66(16) . . ?
C54 La1 C26 93.81(17) . . ?
C54 La1 C31 115.84(17) . . ?
C54 La1 C32 140.10(17) . . ?
C54 La1 C37 126.41(17) . . ?
C54 La1 C49 88.85(17) . . ?
N5 La2 C16 96.14(15) . . ?
N5 La2 C17 75.53(15) . . ?
N5 La2 C18 80.37(15) . . ?
N5 La2 C20 123.70(14) . . ?
N5 La2 C40 87.68(15) . . ?
N5 La2 C41 81.67(15) . . ?
N5 La2 C42 99.53(15) . . ?
N5 La2 C43 137.13(15) . . ?
N5 La2 C44 114.11(15) . . ?
N5 La2 C49 28.68(15) . . ?
N5 La2 C54 118.41(15) . . ?
N5 La2 H54 138.8 . . ?
C16 La2 C18 51.01(15) . . ?
C16 La2 C20 28.50(15) . . ?
C16 La2 C40 159.71(15) . . ?
C16 La2 C41 171.32(15) . . ?
C16 La2 C42 146.82(15) . . ?
C16 La2 C43 125.89(16) . . ?
C16 La2 C44 138.24(15) . . ?
C16 La2 H54 74.4 . . ?
C17 La2 C16 28.86(15) . . ?
C17 La2 C18 28.08(15) . . ?
C17 La2 C20 49.64(15) . . ?
C17 La2 C40 163.21(16) . . ?
C17 La2 C41 143.42(15) . . ?
C17 La2 C42 131.19(15) . . ?
C17 La2 C43 146.37(16) . . ?
C17 La2 C44 167.06(16) . . ?
C17 La2 H54 103.2 . . ?
C18 La2 C20 58.18(15) . . ?
C18 La2 C42 103.24(15) . . ?
C18 La2 C43 130.67(16) . . ?
C18 La2 C44 156.70(16) . . ?
C18 La2 H54 118.0 . . ?
C20 La2 C42 124.19(16) . . ?
C20 La2 C43 99.12(16) . . ?
C20 La2 H54 59.8 . . ?
C40 La2 C18 149.00(15) . . ?
C40 La2 C20 146.62(15) . . ?
C40 La2 C41 28.94(15) . . ?
C40 La2 C42 50.55(15) . . ?
C40 La2 C43 50.11(16) . . ?
C40 La2 C44 28.01(16) . . ?
C40 La2 H54 89.6 . . ?
C41 La2 C18 120.32(15) . . ?
C41 La2 C20 150.52(16) . . ?
C41 La2 C42 27.42(16) . . ?
C41 La2 C43 58.03(16) . . ?
C41 La2 C44 49.27(15) . . ?
C41 La2 H54 112.7 . . ?
C42 La2 C43 50.62(15) . . ?
C42 La2 H54 110.1 . . ?
C43 La2 H54 59.7 . . ?
C44 La2 C20 118.61(16) . . ?
C44 La2 C42 57.81(15) . . ?
C44 La2 C43 27.46(16) . . ?
C44 La2 H54 63.9 . . ?
C49 La2 C16 90.32(16) . . ?
C49 La2 C17 81.91(16) . . ?
C49 La2 C18 98.32(16) . . ?
C49 La2 C20 117.84(16) . . ?
C49 La2 C40 83.50(15) . . ?
C49 La2 C41 91.63(16) . . ?
C49 La2 C42 116.72(16) . . ?
C49 La2 C43 129.97(16) . . ?
C49 La2 C44 102.51(16) . . ?
C49 La2 C54 89.75(16) . . ?
C49 La2 H54 110.2 . . ?
C54 La2 C16 76.00(15) . . ?
C54 La2 C17 103.53(16) . . ?
C54 La2 C18 126.17(16) . . ?
C54 La2 C20 71.01(16) . . ?
C54 La2 C40 84.64(16) . . ?
C54 La2 C41 112.46(16) . . ?
C54 La2 C42 120.09(15) . . ?
C54 La2 C43 70.77(16) . . ?
C54 La2 C44 64.66(16) . . ?
C54 La2 H54 20.6 . . ?
N8 La3 C59 102.84(14) . . ?
N8 La3 C60 130.45(14) . . ?
N8 La3 C66 98.41(14) . . ?
N8 La3 C71 85.14(14) . . ?
N8 La3 C83 88.97(15) . . ?
N8 La3 C84 81.22(15) . . ?
N8 La3 C89 104.11(15) . . ?
N8 La3 C90 129.10(15) . . ?
N8 La3 C95 117.67(14) . . ?
N8 La3 C109 118.35(15) . . ?
N8 La3 C114 28.86(15) . . ?
C59 La3 C60 29.29(14) . . ?
C59 La3 C66 49.24(15) . . ?
C59 La3 C71 29.74(14) . . ?
C59 La3 C83 162.69(15) . . ?
C59 La3 C84 164.02(15) . . ?
C59 La3 C90 125.64(15) . . ?
C59 La3 C95 137.04(15) . . ?
C66 La3 C60 47.07(15) . . ?
C66 La3 C90 101.86(15) . . ?
C66 La3 C95 130.40(15) . . ?
C71 La3 C60 46.84(14) . . ?
C71 La3 C66 29.04(14) . . ?
C71 La3 C83 167.28(15) . . ?
C71 La3 C84 138.04(15) . . ?
C71 La3 C90 129.38(15) . . ?
C71 La3 C95 155.54(15) . . ?
C83 La3 C60 140.55(15) . . ?
C83 La3 C66 142.24(15) . . ?
C83 La3 C90 48.65(15) . . ?
C83 La3 C95 28.77(15) . . ?
C84 La3 C60 140.35(14) . . ?
C84 La3 C66 115.13(15) . . ?
C84 La3 C83 29.43(15) . . ?
C84 La3 C90 47.90(16) . . ?
C84 La3 C95 46.91(16) . . ?
C89 La3 C59 136.23(16) . . ?
C89 La3 C60 110.79(15) . . ?
C89 La3 C66 92.95(16) . . ?
C89 La3 C71 121.34(15) . . ?
C89 La3 C83 49.50(15) . . ?
C89 La3 C84 29.71(16) . . ?
C89 La3 C90 29.40(16) . . ?
C89 La3 C95 47.94(15) . . ?
C90 La3 C60 96.35(15) . . ?
C90 La3 C95 28.87(15) . . ?
C95 La3 C60 111.79(15) . . ?
C109 La3 C59 76.78(14) . . ?
C109 La3 C60 74.06(15) . . ?
C109 La3 C66 120.65(15) . . ?
C109 La3 C71 106.20(14) . . ?
C109 La3 C83 86.52(15) . . ?
C109 La3 C84 115.23(15) . . ?
C109 La3 C89 117.86(15) . . ?
C109 La3 C90 89.69(15) . . ?
C109 La3 C95 72.00(15) . . ?
C114 La3 C59 100.28(15) . . ?
C114 La3 C60 128.80(15) . . ?
C114 La3 C66 118.87(15) . . ?
C114 La3 C71 96.12(15) . . ?
C114 La3 C83 83.90(15) . . ?
C114 La3 C84 90.65(16) . . ?
C114 La3 C89 119.60(16) . . ?
C114 La3 C90 132.49(16) . . ?
C114 La3 C95 108.18(15) . . ?
C114 La3 C109 89.64(16) . . ?
N7 La4 C74 86.84(14) . . ?
N7 La4 C75 113.42(14) . . ?
N7 La4 C77 98.30(14) . . ?
N7 La4 C78 80.46(14) . . ?
N7 La4 C98 96.30(15) . . ?
N7 La4 C99 76.50(15) . . ?
N7 La4 C100 80.98(15) . . ?
N7 La4 C101 131.16(15) . . ?
N7 La4 C102 124.00(15) . . ?
N7 La4 C109 28.89(15) . . ?
N7 La4 C114 118.91(15) . . ?
C74 La4 C75 28.05(14) . . ?
C74 La4 C77 50.44(14) . . ?
C74 La4 C98 160.09(15) . . ?
C74 La4 C99 163.33(15) . . ?
C74 La4 C100 149.26(14) . . ?
C74 La4 C101 137.36(15) . . ?
C74 La4 C102 147.17(15) . . ?
C75 La4 C100 156.71(15) . . ?
C75 La4 C101 114.41(15) . . ?
C77 La4 C75 57.82(14) . . ?
C77 La4 C100 103.48(15) . . ?
C77 La4 C101 98.65(15) . . ?
C78 La4 C74 28.99(14) . . ?
C78 La4 C75 49.42(14) . . ?
C78 La4 C77 27.32(15) . . ?
C78 La4 C98 170.76(15) . . ?
C78 La4 C99 143.06(15) . . ?
C78 La4 C100 120.50(14) . . ?
C78 La4 C101 125.91(15) . . ?
C78 La4 C102 151.30(15) . . ?
C98 La4 C75 139.01(14) . . ?
C98 La4 C77 147.15(15) . . ?
C98 La4 C99 28.28(15) . . ?
C98 La4 C100 50.28(15) . . ?
C98 La4 C101 50.59(15) . . ?
C98 La4 C102 28.58(15) . . ?
C99 La4 C75 167.18(14) . . ?
C99 La4 C77 130.84(15) . . ?
C99 La4 C100 27.52(14) . . ?
C99 La4 C101 57.98(15) . . ?
C101 La4 C100 50.57(15) . . ?
C102 La4 C75 119.12(15) . . ?
C102 La4 C77 124.98(16) . . ?
C102 La4 C99 49.01(15) . . ?
C102 La4 C100 57.61(15) . . ?
C102 La4 C101 27.41(15) . . ?
C109 La4 C74 81.79(15) . . ?
C109 La4 C75 101.12(15) . . ?
C109 La4 C77 114.86(16) . . ?
C109 La4 C78 89.75(15) . . ?
C109 La4 C98 91.46(15) . . ?
C109 La4 C99 83.83(15) . . ?
C109 La4 C100 99.61(16) . . ?
C109 La4 C101 140.66(15) . . ?
C109 La4 C102 118.94(15) . . ?
C109 La4 C114 90.06(16) . . ?
C114 La4 C74 84.23(15) . . ?
C114 La4 C75 64.25(14) . . ?
C114 La4 C77 119.81(15) . . ?
C114 La4 C78 112.14(15) . . ?
C114 La4 C98 77.03(15) . . ?
C114 La4 C99 104.23(15) . . ?
C114 La4 C100 126.32(15) . . ?
C114 La4 C101 90.58(15) . . ?
C114 La4 C102 71.48(15) . . ?
B1 N1 C21 122.6(5) . . ?
B1 N1 C23 122.6(5) . . ?
C21 N1 C23 114.6(5) . . ?
B2 N2 C45 121.3(6) . . ?
B2 N2 C47 124.7(6) . . ?
C47 N2 C45 113.9(6) . . ?
B3 N3 C79 123.9(5) . . ?
B3 N3 C81 120.4(5) . . ?
C79 N3 C81 114.1(5) . . ?
B4 N4 C103 122.8(5) . . ?
B4 N4 C105 122.2(5) . . ?
C105 N4 C103 115.0(5) . . ?
C49 N5 La2 84.0(3) . . ?
C49 N5 C50 125.9(5) . . ?
C50 N5 La2 150.0(3) . . ?
C54 N6 La1 81.3(3) . . ?
C54 N6 C55 120.7(5) . . ?
C55 N6 La1 158.0(4) . . ?
C109 N7 La4 84.1(3) . . ?
C109 N7 C110 125.6(4) . . ?
C110 N7 La4 150.3(3) . . ?
C114 N8 La3 79.2(3) . . ?
C114 N8 C115 121.6(4) . . ?
C115 N8 La3 159.2(3) . . ?
N1 B1 La2 133.2(4) . . ?
N1 B1 C18 124.5(5) . . ?
N1 B1 C19 124.1(5) . . ?
C18 B1 La2 66.4(3) . . ?
C18 B1 C19 111.4(5) . . ?
C19 B1 La2 70.2(3) . . ?
N2 B2 La2 131.2(4) . . ?
N2 B2 C42 123.3(6) . . ?
N2 B2 C43 125.1(6) . . ?
C42 B2 La2 68.1(3) . . ?
C43 B2 La2 68.7(3) . . ?
C43 B2 C42 111.7(5) . . ?
N3 B3 C76 123.2(5) . . ?
N3 B3 C77 124.9(5) . . ?
C76 B3 C77 111.8(5) . . ?
N4 B4 La4 131.3(4) . . ?
N4 B4 C100 123.8(5) . . ?
N4 B4 C101 124.1(5) . . ?
C100 B4 La4 69.5(3) . . ?
C100 B4 C101 112.1(5) . . ?
C101 B4 La4 68.2(3) . . ?
C1 Si1 C15 107.6(3) . . ?
C1 Si1 C16 116.4(2) . . ?
C14 Si1 C1 112.0(3) . . ?
C14 Si1 C15 105.1(3) . . ?
C14 Si1 C16 107.8(3) . . ?
C16 Si1 C15 107.3(3) . . ?
C25 Si2 C38 108.6(3) . . ?
C25 Si2 C39 111.5(3) . . ?
C25 Si2 C40 115.2(2) . . ?
C38 Si2 C39 106.2(3) . . ?
C40 Si2 C38 106.8(3) . . ?
C40 Si2 C39 108.1(3) . . ?
C59 Si3 C72 108.8(2) . . ?
C59 Si3 C74 114.8(2) . . ?
C73 Si3 C59 111.9(2) . . ?
C73 Si3 C72 105.3(3) . . ?
C73 Si3 C74 108.1(2) . . ?
C74 Si3 C72 107.5(3) . . ?
C83 Si4 C98 116.1(2) . . ?
C83 Si4 C107 112.0(3) . . ?
C83 Si4 C108 107.8(3) . . ?
C98 Si4 C108 107.4(3) . . ?
C107 Si4 C98 106.5(3) . . ?
C107 Si4 C108 106.6(3) . . ?
Si1 C1 La1 123.8(2) . . ?
C2 C1 La1 79.3(3) . . ?
C2 C1 Si1 122.4(4) . . ?
C13 C1 La1 76.3(3) . . ?
C13 C1 Si1 130.4(4) . . ?
C13 C1 C2 104.8(5) . . ?
C1 C2 La1 71.6(3) . . ?
C3 C2 La1 120.9(4) . . ?
C3 C2 C1 132.0(5) . . ?
C3 C2 C7 116.9(5) . . ?
C7 C2 La1 77.3(3) . . ?
C7 C2 C1 111.0(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 122.7(6) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(6) . . ?
C7 C6 H6 120.6 . . ?
C2 C7 La1 74.5(3) . . ?
C2 C7 C8 105.8(5) . . ?
C6 C7 La1 123.1(4) . . ?
C6 C7 C2 121.7(5) . . ?
C6 C7 C8 132.1(5) . . ?
C8 C7 La1 72.3(3) . . ?
C7 C8 La1 79.1(3) . . ?
C9 C8 La1 117.4(4) . . ?
C9 C8 C7 130.9(5) . . ?
C9 C8 C13 120.8(5) . . ?
C13 C8 La1 74.4(3) . . ?
C13 C8 C7 108.0(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(6) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.3(6) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(6) . . ?
C13 C12 H12 120.3 . . ?
C1 C13 La1 74.6(3) . . ?
C1 C13 C8 110.0(5) . . ?
C8 C13 La1 76.4(3) . . ?
C12 C13 La1 116.0(4) . . ?
C12 C13 C1 132.3(5) . . ?
C12 C13 C8 117.7(5) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 La2 128.2(2) . . ?
C17 C16 La2 74.8(3) . . ?
C17 C16 Si1 121.8(4) . . ?
C17 C16 C20 116.3(5) . . ?
C20 C16 La2 77.7(3) . . ?
C20 C16 Si1 120.5(4) . . ?
La2 C17 H17 118.4 . . ?
C16 C17 La2 76.4(3) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 La2 77.3(3) . . ?
C18 C17 C16 123.2(5) . . ?
C18 C17 H17 118.4 . . ?
La2 C18 H18 118.8 . . ?
B1 C18 La2 84.8(3) . . ?
B1 C18 H18 118.8 . . ?
C17 C18 La2 74.6(3) . . ?
C17 C18 B1 121.8(5) . . ?
C17 C18 H18 118.8 . . ?
La2 C19 H19 116.5 . . ?
B1 C19 La2 80.8(3) . . ?
B1 C19 H19 119.3 . . ?
C20 C19 La2 73.9(3) . . ?
C20 C19 B1 121.5(5) . . ?
C20 C19 H19 119.3 . . ?
La2 C20 H20 117.7 . . ?
C16 C20 La2 73.8(3) . . ?
C16 C20 H20 117.7 . . ?
C19 C20 La2 79.5(3) . . ?
C19 C20 C16 124.6(5) . . ?
C19 C20 H20 117.7 . . ?
N1 C21 H21A 108.8 . . ?
N1 C21 H21B 108.8 . . ?
N1 C21 C22 113.9(5) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.1 . . ?
N1 C23 H23B 109.1 . . ?
N1 C23 C24 112.7(5) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 La1 123.9(2) . . ?
C26 C25 La1 78.7(3) . . ?
C26 C25 Si2 125.6(4) . . ?
C26 C25 C37 103.2(5) . . ?
C37 C25 La1 75.3(3) . . ?
C37 C25 Si2 129.0(4) . . ?
C25 C26 La1 72.5(3) . . ?
C27 C26 La1 121.5(4) . . ?
C27 C26 C25 131.7(6) . . ?
C27 C26 C31 117.0(6) . . ?
C31 C26 La1 76.1(3) . . ?
C31 C26 C25 111.1(5) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(7) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(7) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.9(6) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 117.9(6) . . ?
C31 C30 H30 121.0 . . ?
C26 C31 La1 75.7(3) . . ?
C30 C31 La1 119.9(4) . . ?
C30 C31 C26 121.7(6) . . ?
C30 C31 C32 131.3(6) . . ?
C32 C31 La1 74.2(3) . . ?
C32 C31 C26 106.7(5) . . ?
C31 C32 La1 77.5(3) . . ?
C33 C32 La1 117.6(4) . . ?
C33 C32 C31 130.7(6) . . ?
C33 C32 C37 121.6(6) . . ?
C37 C32 La1 74.1(3) . . ?
C37 C32 C31 107.5(5) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.6(6) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.9(6) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(7) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.3(6) . . ?
C37 C36 H36 119.4 . . ?
C25 C37 La1 75.3(3) . . ?
C32 C37 La1 77.4(3) . . ?
C32 C37 C25 111.1(5) . . ?
C36 C37 La1 115.6(4) . . ?
C36 C37 C25 131.7(5) . . ?
C36 C37 C32 117.1(6) . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 La2 125.2(2) . . ?
C41 C40 La2 75.9(3) . . ?
C41 C40 Si2 122.6(4) . . ?
C44 C40 La2 77.2(3) . . ?
C44 C40 Si2 120.0(4) . . ?
C44 C40 C41 116.5(5) . . ?
La2 C41 H41 118.1 . . ?
C40 C41 La2 75.2(3) . . ?
C40 C41 H41 118.1 . . ?
C42 C41 La2 79.6(3) . . ?
C42 C41 C40 123.9(5) . . ?
C42 C41 H41 118.1 . . ?
La2 C42 H42 119.6 . . ?
B2 C42 La2 82.7(3) . . ?
B2 C42 H42 119.6 . . ?
C41 C42 La2 73.0(3) . . ?
C41 C42 B2 120.7(5) . . ?
C41 C42 H42 119.6 . . ?
La2 C43 H43 114.7 . . ?
B2 C43 La2 83.0(3) . . ?
B2 C43 H43 119.4 . . ?
C44 C43 La2 73.3(3) . . ?
C44 C43 B2 121.3(5) . . ?
C44 C43 H43 119.4 . . ?
La2 C44 H44 117.5 . . ?
C40 C44 La2 74.8(3) . . ?
C40 C44 H44 117.5 . . ?
C43 C44 La2 79.2(3) . . ?
C43 C44 C40 125.0(5) . . ?
C43 C44 H44 117.5 . . ?
N2 C45 H45A 109.0 . . ?
N2 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 N2 113.1(10) . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C47 H47A 109.0 . . ?
N2 C47 H47B 109.0 . . ?
N2 C47 C48 112.8(6) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
La1 C49 H49 83.2 . . ?
La2 C49 La1 89.14(16) . . ?
La2 C49 H49 169.8 . . ?
N5 C49 La1 156.4(4) . . ?
N5 C49 La2 67.3(3) . . ?
N5 C49 H49 120.2 . . ?
C51 C50 N5 107.8(4) . . ?
C51 C50 C52 109.7(5) . . ?
C52 C50 N5 106.1(4) . . ?
C53 C50 N5 113.4(4) . . ?
C53 C50 C51 109.2(5) . . ?
C53 C50 C52 110.6(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
La1 C54 La2 92.18(17) . . ?
La1 C54 H54 167.2 . . ?
La2 C54 H54 75.8 . . ?
N6 C54 La1 69.8(3) . . ?
N6 C54 La2 160.4(4) . . ?
N6 C54 H54 122.7 . . ?
N6 C55 C56 109.1(5) . . ?
N6 C55 C58 107.4(5) . . ?
C56 C55 C58 109.1(5) . . ?
C57 C55 N6 110.0(5) . . ?
C57 C55 C56 110.1(5) . . ?
C57 C55 C58 111.0(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si3 C59 La3 123.5(2) . . ?
C60 C59 La3 79.8(3) . . ?
C60 C59 Si3 128.1(4) . . ?
C71 C59 La3 76.1(3) . . ?
C71 C59 Si3 125.1(4) . . ?
C71 C59 C60 104.2(4) . . ?
C59 C60 La3 70.9(3) . . ?
C61 C60 La3 120.6(3) . . ?
C61 C60 C59 132.8(5) . . ?
C61 C60 C65 117.5(5) . . ?
C65 C60 La3 76.5(3) . . ?
C65 C60 C59 109.7(4) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(5) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(5) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.6(5) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 120.3 . . ?
C63 C64 C65 119.4(5) . . ?
C65 C64 H64 120.3 . . ?
C60 C65 La3 75.1(3) . . ?
C64 C65 La3 124.0(4) . . ?
C64 C65 C60 120.7(5) . . ?
C64 C65 C66 130.8(5) . . ?
C66 C65 La3 73.4(3) . . ?
C66 C65 C60 108.0(4) . . ?
C65 C66 La3 78.3(3) . . ?
C65 C66 C71 107.0(4) . . ?
C67 C66 La3 117.3(4) . . ?
C67 C66 C65 132.0(5) . . ?
C67 C66 C71 120.8(5) . . ?
C71 C66 La3 73.6(3) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.4(5) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.5(5) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 119.5 . . ?
C70 C69 C68 120.9(5) . . ?
C70 C69 H69 119.5 . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.8(5) . . ?
C71 C70 H70 119.6 . . ?
C59 C71 La3 74.2(3) . . ?
C66 C71 La3 77.3(3) . . ?
C66 C71 C59 110.7(4) . . ?
C70 C71 La3 117.6(3) . . ?
C70 C71 C59 131.7(5) . . ?
C70 C71 C66 117.5(5) . . ?
Si3 C72 H72A 109.5 . . ?
Si3 C72 H72B 109.5 . . ?
Si3 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si3 C73 H73A 109.5 . . ?
Si3 C73 H73B 109.5 . . ?
Si3 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si3 C74 La4 126.0(2) . . ?
C75 C74 La4 78.0(3) . . ?
C75 C74 Si3 120.2(4) . . ?
C75 C74 C78 116.7(5) . . ?
C78 C74 La4 74.9(3) . . ?
C78 C74 Si3 122.1(4) . . ?
La4 C75 H75 117.8 . . ?
C74 C75 La4 73.9(3) . . ?
C74 C75 H75 117.8 . . ?
C74 C75 C76 124.4(5) . . ?
C76 C75 La4 81.0(3) . . ?
C76 C75 H75 117.8 . . ?
La4 C76 H76 117.0 . . ?
B3 C76 La4 82.1(3) . . ?
B3 C76 H76 119.8 . . ?
C75 C76 La4 71.8(3) . . ?
C75 C76 B3 120.4(5) . . ?
C75 C76 H76 119.8 . . ?
La4 C77 H77 119.0 . . ?
B3 C77 La4 85.9(3) . . ?
B3 C77 H77 119.0 . . ?
C78 C77 La4 73.6(3) . . ?
C78 C77 B3 121.4(5) . . ?
C78 C77 H77 119.0 . . ?
La4 C78 H78 118.1 . . ?
C74 C78 La4 76.1(3) . . ?
C74 C78 H78 118.1 . . ?
C77 C78 La4 79.1(3) . . ?
C77 C78 C74 123.7(5) . . ?
C77 C78 H78 118.1 . . ?
N3 C79 H79A 108.2 . . ?
N3 C79 H79B 108.2 . . ?
N3 C79 C80 116.4(5) . . ?
H79A C79 H79B 107.3 . . ?
C80 C79 H79A 108.2 . . ?
C80 C79 H79B 108.2 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N3 C81 H81A 109.2 . . ?
N3 C81 H81B 109.2 . . ?
N3 C81 C82 111.9(5) . . ?
H81A C81 H81B 107.9 . . ?
C82 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si4 C83 La3 125.1(2) . . ?
C84 C83 La3 75.0(3) . . ?
C84 C83 Si4 129.0(4) . . ?
C95 C83 La3 78.1(3) . . ?
C95 C83 Si4 123.4(4) . . ?
C95 C83 C84 105.5(5) . . ?
C83 C84 La3 75.6(3) . . ?
C83 C84 C89 109.8(5) . . ?
C85 C84 La3 116.9(4) . . ?
C85 C84 C83 133.3(5) . . ?
C85 C84 C89 116.9(5) . . ?
C89 C84 La3 73.7(3) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0(6) . . ?
C86 C85 H85 120.0 . . ?
C85 C86 H86 118.7 . . ?
C85 C86 C87 122.6(6) . . ?
C87 C86 H86 118.7 . . ?
C86 C87 H87 120.4 . . ?
C88 C87 C86 119.3(6) . . ?
C88 C87 H87 120.4 . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.2(6) . . ?
C89 C88 H88 119.9 . . ?
C84 C89 La3 76.6(3) . . ?
C84 C89 C90 107.0(5) . . ?
C88 C89 La3 113.0(4) . . ?
C88 C89 C84 120.9(5) . . ?
C88 C89 C90 132.0(5) . . ?
C90 C89 La3 78.8(3) . . ?
C89 C90 La3 71.8(3) . . ?
C91 C90 La3 120.5(4) . . ?
C91 C90 C89 131.4(5) . . ?
C91 C90 C95 121.7(5) . . ?
C95 C90 La3 76.3(3) . . ?
C95 C90 C89 106.8(5) . . ?
C90 C91 H91 120.2 . . ?
C90 C91 C92 119.5(6) . . ?
C92 C91 H91 120.2 . . ?
C91 C92 H92 120.2 . . ?
C91 C92 C93 119.7(6) . . ?
C93 C92 H92 120.2 . . ?
C92 C93 H93 119.5 . . ?
C94 C93 C92 120.9(5) . . ?
C94 C93 H93 119.5 . . ?
C93 C94 H94 119.1 . . ?
C93 C94 C95 121.8(5) . . ?
C95 C94 H94 119.1 . . ?
C83 C95 La3 73.1(3) . . ?
C83 C95 C90 110.4(5) . . ?
C90 C95 La3 74.8(3) . . ?
C94 C95 La3 119.6(3) . . ?
C94 C95 C83 133.3(5) . . ?
C94 C95 C90 116.2(5) . . ?
Si4 C98 La4 127.5(2) . . ?
C99 C98 La4 77.2(3) . . ?
C99 C98 Si4 121.2(4) . . ?
C99 C98 C102 115.8(5) . . ?
C102 C98 La4 75.9(3) . . ?
C102 C98 Si4 121.5(4) . . ?
La4 C99 H99 118.0 . . ?
C98 C99 La4 74.5(3) . . ?
C98 C99 H99 118.0 . . ?
C100 C99 La4 78.4(3) . . ?
C100 C99 C98 123.9(5) . . ?
C100 C99 H99 118.0 . . ?
La4 C100 H100 115.0 . . ?
B4 C100 La4 81.9(3) . . ?
B4 C100 H100 119.3 . . ?
C99 C100 La4 74.1(3) . . ?
C99 C100 B4 121.3(5) . . ?
C99 C100 H100 119.3 . . ?
La4 C101 H101 113.4 . . ?
B4 C101 La4 83.0(3) . . ?
B4 C101 H101 119.6 . . ?
C102 C101 La4 74.3(3) . . ?
C102 C101 B4 120.8(5) . . ?
C102 C101 H101 119.6 . . ?
La4 C102 H102 117.5 . . ?
C98 C102 La4 75.5(3) . . ?
C98 C102 H102 117.5 . . ?
C101 C102 La4 78.3(3) . . ?
C101 C102 C98 124.9(5) . . ?
C101 C102 H102 117.5 . . ?
N4 C103 H10A 109.0 . . ?
N4 C103 H10B 109.0 . . ?
N4 C103 C104 113.0(5) . . ?
H10A C103 H10B 107.8 . . ?
C104 C103 H10A 109.0 . . ?
C104 C103 H10B 109.0 . . ?
C103 C104 H10C 109.5 . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10C C104 H10D 109.5 . . ?
H10C C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
N4 C105 H10F 108.9 . . ?
N4 C105 H10G 108.9 . . ?
N4 C105 C106 113.4(5) . . ?
H10F C105 H10G 107.7 . . ?
C106 C105 H10F 108.9 . . ?
C106 C105 H10G 108.9 . . ?
C105 C106 H10H 109.5 . . ?
C105 C106 H10I 109.5 . . ?
C105 C106 H10J 109.5 . . ?
H10H C106 H10I 109.5 . . ?
H10H C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?
Si4 C107 H10K 109.5 . . ?
Si4 C107 H10L 109.5 . . ?
Si4 C107 H10M 109.5 . . ?
H10K C107 H10L 109.5 . . ?
H10K C107 H10M 109.5 . . ?
H10L C107 H10M 109.5 . . ?
Si4 C108 H10N 109.5 . . ?
Si4 C108 H10O 109.5 . . ?
Si4 C108 H10P 109.5 . . ?
H10N C108 H10O 109.5 . . ?
H10N C108 H10P 109.5 . . ?
H10O C108 H10P 109.5 . . ?
La3 C109 H109 92(5) . . ?
La4 C109 La3 88.86(15) . . ?
La4 C109 H109 167(5) . . ?
N7 C109 La3 155.9(4) . . ?
N7 C109 La4 67.0(3) . . ?
N7 C109 H109 111(5) . . ?
N7 C110 C111 113.5(4) . . ?
N7 C110 C112 105.4(4) . . ?
N7 C110 C113 108.2(4) . . ?
C111 C110 C112 110.5(5) . . ?
C111 C110 C113 109.5(5) . . ?
C112 C110 C113 109.7(5) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C113 H11G 109.5 . . ?
C110 C113 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
La3 C114 La4 91.40(16) . . ?
La3 C114 H114 172(4) . . ?
La4 C114 H114 81(4) . . ?
N8 C114 La3 71.9(3) . . ?
N8 C114 La4 161.9(4) . . ?
N8 C114 H114 116(4) . . ?
N8 C115 C116 107.8(4) . . ?
N8 C115 C118 108.1(4) . . ?
C116 C115 C118 109.6(5) . . ?
C117 C115 N8 110.1(4) . . ?
C117 C115 C116 111.1(5) . . ?
C117 C115 C118 110.2(5) . . ?
C115 C116 H11J 109.5 . . ?
C115 C116 H11K 109.5 . . ?
C115 C116 H11L 109.5 . . ?
H11J C116 H11K 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C115 C117 H11M 109.5 . . ?
C115 C117 H11N 109.5 . . ?
C115 C117 H11O 109.5 . . ?
H11M C117 H11N 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C115 C118 H11P 109.5 . . ?
C115 C118 H11Q 109.5 . . ?
C115 C118 H11R 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
C2S C1S H1S 118.8 . . ?
C6S C1S H1S 118.8 . . ?
C6S C1S C2S 122.4(8) . . ?
C1S C2S H2S 120.1 . . ?
C3S C2S C1S 119.7(8) . . ?
C3S C2S H2S 120.1 . . ?
C2S C3S H3S 120.5 . . ?
C2S C3S C4S 119.0(7) . . ?
C4S C3S H3S 120.5 . . ?
C3S C4S H4S 120.7 . . ?
C5S C4S C3S 118.7(8) . . ?
C5S C4S H4S 120.7 . . ?
C4S C5S H5S 118.6 . . ?
C4S C5S C6S 122.7(7) . . ?
C6S C5S H5S 118.6 . . ?
C1S C6S C5S 117.3(7) . . ?
C1S C6S C7S 124.0(8) . . ?
C5S C6S C7S 118.7(7) . . ?
C6S C7S H7SA 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C9S C8S H8SA 109.5 . . ?
C9S C8S H8SB 109.5 . . ?
C9S C8S H8SC 109.5 . . ?
C10S C9S C8S 120.8(5) . . ?
C10S C9S C14S 120.0 . . ?
C14S C9S C8S 119.2(5) . . ?
C9S C10S H10S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S H12S 120.0 . . ?
C12S C13S H13S 120.0 . . ?
C14S C13S C12S 120.0 . . ?
C14S C13S H13S 120.0 . . ?
C9S C14S H14S 120.0 . . ?
C13S C14S C9S 120.0 . . ?
C13S C14S H14S 120.0 . . ?

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 N6 C54 La2 -23.8(12) . . . . ?
La1 N6 C55 C56 -125.0(9) . . . . ?
La1 N6 C55 C57 114.1(9) . . . . ?
La1 N6 C55 C58 -6.8(12) . . . . ?
La1 C1 C2 C3 -115.4(6) . . . . ?
La1 C1 C2 C7 67.9(4) . . . . ?
La1 C1 C13 C8 -68.9(4) . . . . ?
La1 C1 C13 C12 111.3(6) . . . . ?
La1 C2 C3 C4 92.5(6) . . . . ?
La1 C2 C7 C6 -119.7(5) . . . . ?
La1 C2 C7 C8 66.0(4) . . . . ?
La1 C7 C8 C9 -116.9(6) . . . . ?
La1 C7 C8 C13 69.5(4) . . . . ?
La1 C8 C9 C10 86.6(6) . . . . ?
La1 C8 C13 C1 67.7(4) . . . . ?
La1 C8 C13 C12 -112.5(5) . . . . ?
La1 C25 C26 C27 -116.9(7) . . . . ?
La1 C25 C26 C31 66.9(4) . . . . ?
La1 C25 C37 C32 -70.0(4) . . . . ?
La1 C25 C37 C36 111.4(6) . . . . ?
La1 C26 C27 C28 90.3(6) . . . . ?
La1 C26 C31 C30 -116.6(6) . . . . ?
La1 C26 C31 C32 68.3(4) . . . . ?
La1 C31 C32 C33 -115.7(7) . . . . ?
La1 C31 C32 C37 68.6(4) . . . . ?
La1 C32 C33 C34 88.2(6) . . . . ?
La1 C32 C37 C25 68.6(4) . . . . ?
La1 C32 C37 C36 -112.5(5) . . . . ?
La2 N5 C49 La1 -0.8(9) . . . . ?
La2 N5 C50 C51 -82.1(7) . . . . ?
La2 N5 C50 C52 35.4(8) . . . . ?
La2 N5 C50 C53 156.9(5) . . . . ?
La2 B1 C18 C17 68.3(4) . . . . ?
La2 B1 C19 C20 -64.6(5) . . . . ?
La2 B2 C42 C41 -65.2(5) . . . . ?
La2 B2 C43 C44 65.6(5) . . . . ?
La2 C16 C17 C18 -64.6(5) . . . . ?
La2 C16 C20 C19 64.5(5) . . . . ?
La2 C17 C18 B1 -73.7(5) . . . . ?
La2 C19 C20 C16 -61.8(5) . . . . ?
La2 C40 C41 C42 66.3(5) . . . . ?
La2 C40 C44 C43 -64.8(5) . . . . ?
La2 C41 C42 B2 70.4(5) . . . . ?
La2 C43 C44 C40 62.7(5) . . . . ?
La3 N8 C114 La4 23.8(12) . . . . ?
La3 N8 C115 C116 -115.5(9) . . . . ?
La3 N8 C115 C117 123.2(9) . . . . ?
La3 N8 C115 C118 2.8(12) . . . . ?
La3 C59 C60 C61 -114.4(6) . . . . ?
La3 C59 C60 C65 67.3(4) . . . . ?
La3 C59 C71 C66 -69.4(4) . . . . ?
La3 C59 C71 C70 113.1(6) . . . . ?
La3 C60 C61 C62 93.5(6) . . . . ?
La3 C60 C65 C64 -121.0(5) . . . . ?
La3 C60 C65 C66 66.6(4) . . . . ?
La3 C65 C66 C67 -116.3(6) . . . . ?
La3 C65 C66 C71 68.6(3) . . . . ?
La3 C66 C67 C68 89.9(5) . . . . ?
La3 C66 C71 C59 67.4(4) . . . . ?
La3 C66 C71 C70 -114.7(4) . . . . ?
La3 C83 C84 C85 -113.6(6) . . . . ?
La3 C83 C84 C89 66.3(4) . . . . ?
La3 C83 C95 C90 -66.1(4) . . . . ?
La3 C83 C95 C94 115.1(6) . . . . ?
La3 C84 C85 C86 84.5(6) . . . . ?
La3 C84 C89 C88 -109.0(5) . . . . ?
La3 C84 C89 C90 73.6(4) . . . . ?
La3 C89 C90 C91 -115.0(6) . . . . ?
La3 C89 C90 C95 69.0(3) . . . . ?
La3 C90 C91 C92 92.5(6) . . . . ?
La3 C90 C95 C83 65.0(4) . . . . ?
La3 C90 C95 C94 -115.9(4) . . . . ?
La4 N7 C109 La3 -2.2(9) . . . . ?
La4 N7 C110 C111 -157.6(5) . . . . ?
La4 N7 C110 C112 -36.5(8) . . . . ?
La4 N7 C110 C113 80.8(7) . . . . ?
La4 B4 C100 C99 -65.8(4) . . . . ?
La4 B4 C101 C102 67.0(5) . . . . ?
La4 C74 C75 C76 66.8(5) . . . . ?
La4 C74 C78 C77 -66.5(5) . . . . ?
La4 C75 C76 B3 68.8(5) . . . . ?
La4 C77 C78 C74 65.0(4) . . . . ?
La4 C98 C99 C100 64.0(5) . . . . ?
La4 C98 C102 C101 -64.1(5) . . . . ?
La4 C99 C100 B4 69.9(5) . . . . ?
La4 C101 C102 C98 62.8(5) . . . . ?
N1 B1 C18 La2 127.3(5) . . . . ?
N1 B1 C18 C17 -164.4(5) . . . . ?
N1 B1 C19 La2 -129.5(5) . . . . ?
N1 B1 C19 C20 165.9(5) . . . . ?
N2 B2 C42 La2 -125.8(6) . . . . ?
N2 B2 C42 C41 168.9(6) . . . . ?
N2 B2 C43 La2 126.2(6) . . . . ?
N2 B2 C43 C44 -168.2(6) . . . . ?
N3 B3 C76 La4 -130.3(5) . . . . ?
N3 B3 C76 C75 166.3(5) . . . . ?
N3 B3 C77 La4 127.9(5) . . . . ?
N3 B3 C77 C78 -164.2(5) . . . . ?
N4 B4 C100 La4 -126.7(5) . . . . ?
N4 B4 C100 C99 167.5(5) . . . . ?
N4 B4 C101 La4 125.9(5) . . . . ?
N4 B4 C101 C102 -167.0(5) . . . . ?
B1 N1 C21 C22 -85.7(7) . . . . ?
B1 N1 C23 C24 -96.8(7) . . . . ?
B1 C19 C20 La2 68.2(5) . . . . ?
B1 C19 C20 C16 6.4(8) . . . . ?
B2 N2 C45 C46 110.2(10) . . . . ?
B2 N2 C47 C48 -77.1(9) . . . . ?
B2 C43 C44 La2 -70.7(5) . . . . ?
B2 C43 C44 C40 -7.9(8) . . . . ?
B3 N3 C79 C80 109.8(7) . . . . ?
B3 N3 C81 C82 82.5(7) . . . . ?
B3 C77 C78 La4 -74.5(4) . . . . ?
B3 C77 C78 C74 -9.5(8) . . . . ?
B4 N4 C103 C104 96.9(7) . . . . ?
B4 N4 C105 C106 80.9(7) . . . . ?
B4 C101 C102 La4 -71.6(5) . . . . ?
B4 C101 C102 C98 -8.8(8) . . . . ?
Si1 C1 C2 La1 123.4(4) . . . . ?
Si1 C1 C2 C3 8.0(9) . . . . ?
Si1 C1 C2 C7 -168.7(4) . . . . ?
Si1 C1 C13 La1 -123.0(5) . . . . ?
Si1 C1 C13 C8 168.2(4) . . . . ?
Si1 C1 C13 C12 -11.6(9) . . . . ?
Si1 C16 C17 La2 -125.9(4) . . . . ?
Si1 C16 C17 C18 169.5(4) . . . . ?
Si1 C16 C20 La2 127.3(4) . . . . ?
Si1 C16 C20 C19 -168.2(4) . . . . ?
Si2 C25 C26 La1 123.7(4) . . . . ?
Si2 C25 C26 C27 6.8(10) . . . . ?
Si2 C25 C26 C31 -169.3(4) . . . . ?
Si2 C25 C37 La1 -121.9(4) . . . . ?
Si2 C25 C37 C32 168.1(4) . . . . ?
Si2 C25 C37 C36 -10.5(9) . . . . ?
Si2 C40 C41 La2 123.0(4) . . . . ?
Si2 C40 C41 C42 -170.7(4) . . . . ?
Si2 C40 C44 La2 -123.4(4) . . . . ?
Si2 C40 C44 C43 171.8(4) . . . . ?
Si3 C59 C60 La3 124.8(4) . . . . ?
Si3 C59 C60 C61 10.4(9) . . . . ?
Si3 C59 C60 C65 -167.9(4) . . . . ?
Si3 C59 C71 La3 -121.3(4) . . . . ?
Si3 C59 C71 C66 169.2(4) . . . . ?
Si3 C59 C71 C70 -8.3(8) . . . . ?
Si3 C74 C75 La4 124.9(3) . . . . ?
Si3 C74 C75 C76 -168.3(4) . . . . ?
Si3 C74 C78 La4 -123.3(4) . . . . ?
Si3 C74 C78 C77 170.2(4) . . . . ?
Si4 C83 C84 La3 123.3(4) . . . . ?
Si4 C83 C84 C85 9.7(9) . . . . ?
Si4 C83 C84 C89 -170.4(4) . . . . ?
Si4 C83 C95 La3 -124.4(4) . . . . ?
Si4 C83 C95 C90 169.6(4) . . . . ?
Si4 C83 C95 C94 -9.3(8) . . . . ?
Si4 C98 C99 La4 126.3(4) . . . . ?
Si4 C98 C99 C100 -169.7(4) . . . . ?
Si4 C98 C102 La4 -125.6(4) . . . . ?
Si4 C98 C102 C101 170.3(4) . . . . ?
C1 Si1 C16 La2 -14.5(4) . . . . ?
C1 Si1 C16 C17 80.9(5) . . . . ?
C1 Si1 C16 C20 -113.1(4) . . . . ?
C1 C2 C3 C4 -175.0(6) . . . . ?
C1 C2 C7 La1 -64.3(4) . . . . ?
C1 C2 C7 C6 176.0(5) . . . . ?
C1 C2 C7 C8 1.7(6) . . . . ?
C2 C1 C13 La1 74.8(4) . . . . ?
C2 C1 C13 C8 5.9(6) . . . . ?
C2 C1 C13 C12 -173.9(6) . . . . ?
C2 C3 C4 C5 -2.6(10) . . . . ?
C2 C7 C8 La1 -67.6(4) . . . . ?
C2 C7 C8 C9 175.5(6) . . . . ?
C2 C7 C8 C13 2.0(6) . . . . ?
C3 C2 C7 La1 118.4(5) . . . . ?
C3 C2 C7 C6 -1.3(8) . . . . ?
C3 C2 C7 C8 -175.5(5) . . . . ?
C3 C4 C5 C6 3.1(10) . . . . ?
C4 C5 C6 C7 -2.6(9) . . . . ?
C5 C6 C7 La1 -89.9(6) . . . . ?
C5 C6 C7 C2 1.7(9) . . . . ?
C5 C6 C7 C8 174.3(6) . . . . ?
C6 C7 C8 La1 119.0(6) . . . . ?
C6 C7 C8 C9 2.1(11) . . . . ?
C6 C7 C8 C13 -171.5(6) . . . . ?
C7 C2 C3 C4 1.6(8) . . . . ?
C7 C8 C9 C10 -173.8(6) . . . . ?
C7 C8 C13 La1 -72.8(4) . . . . ?
C7 C8 C13 C1 -5.1(6) . . . . ?
C7 C8 C13 C12 174.8(5) . . . . ?
C8 C9 C10 C11 2.6(10) . . . . ?
C9 C8 C13 La1 112.9(5) . . . . ?
C9 C8 C13 C1 -179.4(5) . . . . ?
C9 C8 C13 C12 0.4(8) . . . . ?
C9 C10 C11 C12 -3.8(11) . . . . ?
C10 C11 C12 C13 3.2(10) . . . . ?
C11 C12 C13 La1 -89.2(6) . . . . ?
C11 C12 C13 C1 178.3(6) . . . . ?
C11 C12 C13 C8 -1.5(8) . . . . ?
C13 C1 C2 La1 -72.6(4) . . . . ?
C13 C1 C2 C3 172.0(6) . . . . ?
C13 C1 C2 C7 -4.7(6) . . . . ?
C13 C8 C9 C10 -1.0(9) . . . . ?
C14 Si1 C1 La1 -98.8(3) . . . . ?
C14 Si1 C1 C2 162.0(4) . . . . ?
C14 Si1 C1 C13 2.5(6) . . . . ?
C14 Si1 C16 La2 112.2(3) . . . . ?
C14 Si1 C16 C17 -152.3(4) . . . . ?
C14 Si1 C16 C20 13.7(5) . . . . ?
C15 Si1 C1 La1 146.3(3) . . . . ?
C15 Si1 C1 C2 47.1(5) . . . . ?
C15 Si1 C1 C13 -112.5(5) . . . . ?
C15 Si1 C16 La2 -135.0(3) . . . . ?
C15 Si1 C16 C17 -39.6(5) . . . . ?
C15 Si1 C16 C20 126.4(4) . . . . ?
C16 Si1 C1 La1 25.9(4) . . . . ?
C16 Si1 C1 C2 -73.3(5) . . . . ?
C16 Si1 C1 C13 127.1(5) . . . . ?
C16 C17 C18 La2 64.2(5) . . . . ?
C16 C17 C18 B1 -9.5(8) . . . . ?
C17 C16 C20 La2 -65.9(4) . . . . ?
C17 C16 C20 C19 -1.4(8) . . . . ?
C18 B1 C19 La2 53.3(4) . . . . ?
C18 B1 C19 C20 -11.4(7) . . . . ?
C19 B1 C18 La2 -55.4(4) . . . . ?
C19 B1 C18 C17 12.9(7) . . . . ?
C20 C16 C17 La2 67.6(4) . . . . ?
C20 C16 C17 C18 3.0(8) . . . . ?
C21 N1 B1 La2 -96.6(7) . . . . ?
C21 N1 B1 C18 174.7(5) . . . . ?
C21 N1 B1 C19 -2.2(8) . . . . ?
C21 N1 C23 C24 88.4(7) . . . . ?
C23 N1 B1 La2 89.0(7) . . . . ?
C23 N1 B1 C18 0.2(9) . . . . ?
C23 N1 B1 C19 -176.7(5) . . . . ?
C23 N1 C21 C22 89.2(7) . . . . ?
C25 Si2 C40 La2 -39.6(4) . . . . ?
C25 Si2 C40 C41 -135.2(4) . . . . ?
C25 Si2 C40 C44 55.7(5) . . . . ?
C25 C26 C27 C28 -175.4(6) . . . . ?
C25 C26 C31 La1 -64.7(4) . . . . ?
C25 C26 C31 C30 178.7(5) . . . . ?
C25 C26 C31 C32 3.6(7) . . . . ?
C26 C25 C37 La1 74.3(4) . . . . ?
C26 C25 C37 C32 4.3(6) . . . . ?
C26 C25 C37 C36 -174.3(6) . . . . ?
C26 C27 C28 C29 -2.0(10) . . . . ?
C26 C31 C32 La1 -69.4(4) . . . . ?
C26 C31 C32 C33 174.9(6) . . . . ?
C26 C31 C32 C37 -0.8(6) . . . . ?
C27 C26 C31 La1 118.5(5) . . . . ?
C27 C26 C31 C30 1.9(9) . . . . ?
C27 C26 C31 C32 -173.2(5) . . . . ?
C27 C28 C29 C30 1.1(10) . . . . ?
C28 C29 C30 C31 1.3(10) . . . . ?
C29 C30 C31 La1 -94.0(6) . . . . ?
C29 C30 C31 C26 -2.8(9) . . . . ?
C29 C30 C31 C32 170.9(6) . . . . ?
C30 C31 C32 La1 116.2(7) . . . . ?
C30 C31 C32 C33 0.5(11) . . . . ?
C30 C31 C32 C37 -175.1(6) . . . . ?
C31 C26 C27 C28 0.6(9) . . . . ?
C31 C32 C33 C34 -174.6(6) . . . . ?
C31 C32 C37 La1 -70.9(4) . . . . ?
C31 C32 C37 C25 -2.3(6) . . . . ?
C31 C32 C37 C36 176.5(5) . . . . ?
C32 C33 C34 C35 -1.3(10) . . . . ?
C33 C32 C37 La1 112.9(5) . . . . ?
C33 C32 C37 C25 -178.5(5) . . . . ?
C33 C32 C37 C36 0.4(8) . . . . ?
C33 C34 C35 C36 1.1(10) . . . . ?
C34 C35 C36 C37 -0.1(9) . . . . ?
C35 C36 C37 La1 -89.2(6) . . . . ?
C35 C36 C37 C25 178.0(6) . . . . ?
C35 C36 C37 C32 -0.6(8) . . . . ?
C37 C25 C26 La1 -71.8(3) . . . . ?
C37 C25 C26 C27 171.3(6) . . . . ?
C37 C25 C26 C31 -4.8(6) . . . . ?
C37 C32 C33 C34 0.5(9) . . . . ?
C38 Si2 C25 La1 139.0(3) . . . . ?
C38 Si2 C25 C26 38.1(6) . . . . ?
C38 Si2 C25 C37 -122.3(5) . . . . ?
C38 Si2 C40 La2 -160.3(3) . . . . ?
C38 Si2 C40 C41 104.1(5) . . . . ?
C38 Si2 C40 C44 -64.9(5) . . . . ?
C39 Si2 C25 La1 -104.3(3) . . . . ?
C39 Si2 C25 C26 154.8(5) . . . . ?
C39 Si2 C25 C37 -5.7(6) . . . . ?
C39 Si2 C40 La2 85.8(4) . . . . ?
C39 Si2 C40 C41 -9.8(5) . . . . ?
C39 Si2 C40 C44 -178.8(4) . . . . ?
C40 Si2 C25 La1 19.3(4) . . . . ?
C40 Si2 C25 C26 -81.5(5) . . . . ?
C40 Si2 C25 C37 118.0(5) . . . . ?
C40 C41 C42 La2 -64.1(5) . . . . ?
C40 C41 C42 B2 6.3(8) . . . . ?
C41 C40 C44 La2 66.9(4) . . . . ?
C41 C40 C44 C43 2.1(8) . . . . ?
C42 B2 C43 La2 -54.1(4) . . . . ?
C42 B2 C43 C44 11.4(8) . . . . ?
C43 B2 C42 La2 54.5(4) . . . . ?
C43 B2 C42 C41 -10.7(8) . . . . ?
C44 C40 C41 La2 -67.6(4) . . . . ?
C44 C40 C41 C42 -1.3(8) . . . . ?
C45 N2 B2 La2 84.1(9) . . . . ?
C45 N2 B2 C42 173.0(7) . . . . ?
C45 N2 B2 C43 -7.4(11) . . . . ?
C45 N2 C47 C48 102.1(8) . . . . ?
C47 N2 B2 La2 -96.8(7) . . . . ?
C47 N2 B2 C42 -7.9(10) . . . . ?
C47 N2 B2 C43 171.7(6) . . . . ?
C47 N2 C45 C46 -69.0(11) . . . . ?
C49 N5 C50 C51 94.6(6) . . . . ?
C49 N5 C50 C52 -147.9(5) . . . . ?
C49 N5 C50 C53 -26.4(7) . . . . ?
C50 N5 C49 La1 -179.1(7) . . . . ?
C50 N5 C49 La2 -178.4(5) . . . . ?
C54 N6 C55 C56 56.2(7) . . . . ?
C54 N6 C55 C57 -64.8(7) . . . . ?
C54 N6 C55 C58 174.3(5) . . . . ?
C55 N6 C54 La1 179.6(5) . . . . ?
C55 N6 C54 La2 155.8(10) . . . . ?
C59 Si3 C74 La4 38.5(4) . . . . ?
C59 Si3 C74 C75 -58.8(5) . . . . ?
C59 Si3 C74 C78 132.8(4) . . . . ?
C59 C60 C61 C62 -174.8(5) . . . . ?
C59 C60 C65 La3 -63.7(3) . . . . ?
C59 C60 C65 C64 175.3(5) . . . . ?
C59 C60 C65 C66 3.0(6) . . . . ?
C60 C59 C71 La3 75.5(3) . . . . ?
C60 C59 C71 C66 6.1(6) . . . . ?
C60 C59 C71 C70 -171.4(5) . . . . ?
C60 C61 C62 C63 -1.5(9) . . . . ?
C60 C65 C66 La3 -67.8(4) . . . . ?
C60 C65 C66 C67 176.0(6) . . . . ?
C60 C65 C66 C71 0.9(6) . . . . ?
C61 C60 C65 La3 117.7(4) . . . . ?
C61 C60 C65 C64 -3.3(7) . . . . ?
C61 C60 C65 C66 -175.6(5) . . . . ?
C61 C62 C63 C64 -0.7(9) . . . . ?
C62 C63 C64 C65 0.8(9) . . . . ?
C63 C64 C65 La3 -91.0(6) . . . . ?
C63 C64 C65 C60 1.3(8) . . . . ?
C63 C64 C65 C66 171.6(6) . . . . ?
C64 C65 C66 La3 121.0(6) . . . . ?
C64 C65 C66 C67 4.7(10) . . . . ?
C64 C65 C66 C71 -170.4(5) . . . . ?
C65 C60 C61 C62 3.4(8) . . . . ?
C65 C66 C67 C68 -171.1(6) . . . . ?
C65 C66 C71 La3 -71.8(4) . . . . ?
C65 C66 C71 C59 -4.4(6) . . . . ?
C65 C66 C71 C70 173.4(5) . . . . ?
C66 C67 C68 C69 -0.8(8) . . . . ?
C67 C66 C71 La3 112.4(5) . . . . ?
C67 C66 C71 C59 179.8(5) . . . . ?
C67 C66 C71 C70 -2.3(7) . . . . ?
C67 C68 C69 C70 -3.0(9) . . . . ?
C68 C69 C70 C71 4.1(9) . . . . ?
C69 C70 C71 La3 -91.1(5) . . . . ?
C69 C70 C71 C59 175.9(5) . . . . ?
C69 C70 C71 C66 -1.5(8) . . . . ?
C71 C59 C60 La3 -72.7(3) . . . . ?
C71 C59 C60 C61 172.9(5) . . . . ?
C71 C59 C60 C65 -5.4(5) . . . . ?
C71 C66 C67 C68 3.4(8) . . . . ?
C72 Si3 C59 La3 -136.2(3) . . . . ?
C72 Si3 C59 C60 119.3(5) . . . . ?
C72 Si3 C59 C71 -39.8(5) . . . . ?
C72 Si3 C74 La4 159.7(3) . . . . ?
C72 Si3 C74 C75 62.4(5) . . . . ?
C72 Si3 C74 C78 -106.0(4) . . . . ?
C73 Si3 C59 La3 107.9(3) . . . . ?
C73 Si3 C59 C60 3.4(5) . . . . ?
C73 Si3 C59 C71 -155.7(4) . . . . ?
C73 Si3 C74 La4 -87.1(3) . . . . ?
C73 Si3 C74 C75 175.6(4) . . . . ?
C73 Si3 C74 C78 7.2(5) . . . . ?
C74 Si3 C59 La3 -15.8(3) . . . . ?
C74 Si3 C59 C60 -120.2(5) . . . . ?
C74 Si3 C59 C71 80.7(5) . . . . ?
C74 C75 C76 La4 -63.4(5) . . . . ?
C74 C75 C76 B3 5.4(8) . . . . ?
C75 C74 C78 La4 67.9(4) . . . . ?
C75 C74 C78 C77 1.4(7) . . . . ?
C76 B3 C77 La4 -53.9(4) . . . . ?
C76 B3 C77 C78 14.1(7) . . . . ?
C77 B3 C76 La4 51.4(4) . . . . ?
C77 B3 C76 C75 -12.0(7) . . . . ?
C78 C74 C75 La4 -66.1(4) . . . . ?
C78 C74 C75 C76 0.7(7) . . . . ?
C79 N3 B3 C76 -9.6(8) . . . . ?
C79 N3 B3 C77 168.5(5) . . . . ?
C79 N3 C81 C82 -84.1(6) . . . . ?
C81 N3 B3 C76 -174.8(5) . . . . ?
C81 N3 B3 C77 3.3(8) . . . . ?
C81 N3 C79 C80 -84.2(7) . . . . ?
C83 Si4 C98 La4 13.1(4) . . . . ?
C83 Si4 C98 C99 -84.9(5) . . . . ?
C83 Si4 C98 C102 109.4(5) . . . . ?
C83 C84 C85 C86 179.9(6) . . . . ?
C83 C84 C89 La3 -67.6(4) . . . . ?
C83 C84 C89 C88 -176.6(5) . . . . ?
C83 C84 C89 C90 6.0(6) . . . . ?
C84 C83 C95 La3 70.6(3) . . . . ?
C84 C83 C95 C90 4.5(6) . . . . ?
C84 C83 C95 C94 -174.4(6) . . . . ?
C84 C85 C86 C87 -2.6(10) . . . . ?
C84 C89 C90 La3 -72.1(4) . . . . ?
C84 C89 C90 C91 172.9(5) . . . . ?
C84 C89 C90 C95 -3.1(6) . . . . ?
C85 C84 C89 La3 112.3(5) . . . . ?
C85 C84 C89 C88 3.3(8) . . . . ?
C85 C84 C89 C90 -174.1(5) . . . . ?
C85 C86 C87 C88 1.8(10) . . . . ?
C86 C87 C88 C89 1.7(10) . . . . ?
C87 C88 C89 La3 -92.0(6) . . . . ?
C87 C88 C89 C84 -4.2(9) . . . . ?
C87 C88 C89 C90 172.4(6) . . . . ?
C88 C89 C90 La3 110.9(6) . . . . ?
C88 C89 C90 C91 -4.1(10) . . . . ?
C88 C89 C90 C95 179.9(6) . . . . ?
C89 C84 C85 C86 0.0(8) . . . . ?
C89 C90 C91 C92 -175.4(6) . . . . ?
C89 C90 C95 La3 -65.9(4) . . . . ?
C89 C90 C95 C83 -0.9(6) . . . . ?
C89 C90 C95 C94 178.2(5) . . . . ?
C90 C91 C92 C93 -1.1(9) . . . . ?
C91 C90 C95 La3 117.7(5) . . . . ?
C91 C90 C95 C83 -177.3(5) . . . . ?
C91 C90 C95 C94 1.7(7) . . . . ?
C91 C92 C93 C94 0.2(9) . . . . ?
C92 C93 C94 C95 1.8(8) . . . . ?
C93 C94 C95 La3 -89.4(6) . . . . ?
C93 C94 C95 C83 176.2(5) . . . . ?
C93 C94 C95 C90 -2.6(8) . . . . ?
C95 C83 C84 La3 -72.8(3) . . . . ?
C95 C83 C84 C85 173.7(6) . . . . ?
C95 C83 C84 C89 -6.5(6) . . . . ?
C95 C90 C91 C92 0.1(8) . . . . ?
C98 Si4 C83 La3 -24.8(4) . . . . ?
C98 Si4 C83 C84 -124.1(5) . . . . ?
C98 Si4 C83 C95 74.5(5) . . . . ?
C98 C99 C100 La4 -62.2(5) . . . . ?
C98 C99 C100 B4 7.7(8) . . . . ?
C99 C98 C102 La4 68.0(4) . . . . ?
C99 C98 C102 C101 3.8(8) . . . . ?
C100 B4 C101 La4 -55.3(4) . . . . ?
C100 B4 C101 C102 11.7(7) . . . . ?
C101 B4 C100 La4 54.6(4) . . . . ?
C101 B4 C100 C99 -11.2(7) . . . . ?
C102 C98 C99 La4 -67.2(4) . . . . ?
C102 C98 C99 C100 -3.2(8) . . . . ?
C103 N4 B4 La4 -91.8(6) . . . . ?
C103 N4 B4 C100 -0.2(8) . . . . ?
C103 N4 B4 C101 178.4(5) . . . . ?
C103 N4 C105 C106 -95.5(6) . . . . ?
C105 N4 B4 La4 92.0(6) . . . . ?
C105 N4 B4 C100 -176.4(5) . . . . ?
C105 N4 B4 C101 2.2(8) . . . . ?
C105 N4 C103 C104 -86.7(6) . . . . ?
C107 Si4 C83 La3 97.8(3) . . . . ?
C107 Si4 C83 C84 -1.6(6) . . . . ?
C107 Si4 C83 C95 -162.9(4) . . . . ?
C107 Si4 C98 La4 -112.4(3) . . . . ?
C107 Si4 C98 C99 149.7(4) . . . . ?
C107 Si4 C98 C102 -16.0(5) . . . . ?
C108 Si4 C83 La3 -145.3(3) . . . . ?
C108 Si4 C83 C84 115.4(5) . . . . ?
C108 Si4 C83 C95 -46.0(5) . . . . ?
C108 Si4 C98 La4 133.7(3) . . . . ?
C108 Si4 C98 C99 35.8(5) . . . . ?
C108 Si4 C98 C102 -129.9(5) . . . . ?
C109 N7 C110 C111 24.8(7) . . . . ?
C109 N7 C110 C112 145.8(5) . . . . ?
C109 N7 C110 C113 -96.9(6) . . . . ?
C110 N7 C109 La3 176.6(7) . . . . ?
C110 N7 C109 La4 178.8(5) . . . . ?
C114 N8 C115 C116 65.2(6) . . . . ?
C114 N8 C115 C117 -56.1(7) . . . . ?
C114 N8 C115 C118 -176.4(5) . . . . ?
C115 N8 C114 La3 179.7(5) . . . . ?
C115 N8 C114 La4 -156.4(10) . . . . ?
C1S C2S C3S C4S -2.5(11) . . . . ?
C2S C1S C6S C5S 1.9(10) . . . . ?
C2S C1S C6S C7S -179.7(6) . . . . ?
C2S C3S C4S C5S 2.6(11) . . . . ?
C3S C4S C5S C6S -0.6(10) . . . . ?
C4S C5S C6S C1S -1.7(10) . . . . ?
C4S C5S C6S C7S 179.8(6) . . . . ?
C6S C1S C2S C3S 0.2(11) . . . . ?
C8S C9S C10S C11S 177.0(11) . . . . ?
C8S C9S C14S C13S -177.0(11) . . . . ?
C9S C10S C11S C12S 0.0 . . . . ?
C10S C9S C14S C13S 0.0 . . . . ?
C10S C11S C12S C13S 0.0 . . . . ?
C11S C12S C13S C14S 0.0 . . . . ?
C12S C13S C14S C9S 0.0 . . . . ?
C14S C9S C10S C11S 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.065 0.000 751.9 0.0 ?
2 0.377 0.101 0.418 41.6 0.0 ?
3 0.354 0.040 0.153 8.1 0.0 ?
4 0.449 0.395 0.648 19.2 0.0 ?
5 0.551 0.605 0.352 19.2 0.0 ?
6 0.623 0.899 0.582 41.6 0.0 ?
7 0.646 0.960 0.847 8.1 0.0 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;

;
####################################################################### 
# 
# 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_9-La
_database_code_depnum_ccdc_archive 'CCDC 1518459'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_audit_creation_date             2016-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H43 B La N3 Si'
_chemical_formula_sum            'C31 H43 B La N3 Si'
_chemical_formula_weight         635.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   20.586(4)
_cell_length_b                   9.2519(16)
_cell_length_c                   33.235(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.612(3)
_cell_angle_gamma                90
_cell_volume                     6152.2(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6968
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.7917.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20164
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.261
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5223
_reflns_number_total             5726
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.794
_refine_diff_density_min         -3.302
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5726
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+119.1804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1375
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21-C22
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N1 \\sim C21 \\sim C22: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C26(H26), C29(H29)
4.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B)
4.c Me refined with riding coordinates:
 C22(H22A,H22B,H22C)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C20(H20), C25(H25)
4.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;


_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.13111(2) 0.88009(4) 0.12527(2) 0.01930(13) Uani 1 1 d . . . . .
N1 N -0.0304(4) 1.1596(13) 0.1258(3) 0.083(2) Uani 1 1 d . U . . .
N2 N 0.0328(3) 0.7288(7) 0.10204(19) 0.0262(14) Uani 1 1 d . . . . .
N3 N 0.0713(3) 0.7651(7) 0.17206(19) 0.0265(14) Uani 1 1 d . . . . .
Si1 Si 0.26282(10) 1.0916(2) 0.10676(6) 0.0206(4) Uani 1 1 d . . . . .
B1 B 0.0372(4) 1.1554(10) 0.1211(3) 0.032(2) Uani 1 1 d . . . . .
C1 C 0.2604(3) 0.8930(8) 0.1163(2) 0.0214(14) Uani 1 1 d . . . . .
C2 C 0.2306(3) 0.7843(7) 0.0864(2) 0.0197(15) Uani 1 1 d . . . . .
C3 C 0.2063(4) 0.7885(8) 0.0425(2) 0.0254(16) Uani 1 1 d . . . . .
H3 H 0.2100 0.8747 0.0276 0.030 Uiso 1 1 calc R . . . .
C4 C 0.1777(4) 0.6670(9) 0.0218(2) 0.0298(17) Uani 1 1 d . . . . .
H4 H 0.1616 0.6711 -0.0074 0.036 Uiso 1 1 calc R . . . .
C5 C 0.1715(4) 0.5369(9) 0.0424(2) 0.0300(18) Uani 1 1 d . . . . .
H5 H 0.1533 0.4539 0.0270 0.036 Uiso 1 1 calc R . . . .
C6 C 0.1918(4) 0.5294(8) 0.0851(3) 0.0286(17) Uani 1 1 d . . . . .
H6 H 0.1865 0.4428 0.0994 0.034 Uiso 1 1 calc R . . . .
C7 C 0.2207(3) 0.6532(7) 0.1072(2) 0.0223(15) Uani 1 1 d . . . . .
C8 C 0.2445(3) 0.6768(7) 0.1509(2) 0.0217(15) Uani 1 1 d . . . . .
C9 C 0.2483(4) 0.5857(8) 0.1854(2) 0.0281(17) Uani 1 1 d . . . . .
H9 H 0.2351 0.4872 0.1818 0.034 Uiso 1 1 calc R . . . .
C10 C 0.2716(4) 0.6430(9) 0.2245(2) 0.0340(19) Uani 1 1 d . . . . .
H10 H 0.2737 0.5834 0.2480 0.041 Uiso 1 1 calc R . . . .
C11 C 0.2921(4) 0.7864(9) 0.2300(2) 0.0288(17) Uani 1 1 d . . . . .
H11 H 0.3072 0.8230 0.2573 0.035 Uiso 1 1 calc R . . . .
C12 C 0.2911(3) 0.8770(9) 0.1968(2) 0.0263(15) Uani 1 1 d . . . . .
H12 H 0.3051 0.9747 0.2014 0.032 Uiso 1 1 calc R . . . .
C13 C 0.2691(3) 0.8234(7) 0.1561(2) 0.0198(15) Uani 1 1 d . . . . .
C14 C 0.2776(4) 1.1388(9) 0.0548(2) 0.0322(18) Uani 1 1 d . . . . .
H14A H 0.2378 1.1141 0.0332 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.3161 1.0842 0.0503 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.2865 1.2425 0.0538 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.3279(4) 1.1842(8) 0.1471(2) 0.0298(17) Uani 1 1 d . . . . .
H15A H 0.3362 1.2809 0.1374 0.045 Uiso 1 1 calc GR . . . .
H15B H 0.3693 1.1278 0.1525 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.3123 1.1925 0.1727 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.1779(3) 1.1517(7) 0.1105(2) 0.0202(15) Uani 1 1 d . . . . .
C17 C 0.1630(4) 1.1695(7) 0.1503(2) 0.0250(16) Uani 1 1 d . . . . .
H17 H 0.2014 1.1857 0.1746 0.030 Uiso 1 1 calc R . . . .
C18 C 0.0991(4) 1.1667(8) 0.1575(2) 0.0265(16) Uani 1 1 d . . . . .
H18 H 0.0932 1.1747 0.1864 0.032 Uiso 1 1 calc R . . . .
C19 C 0.1219(3) 1.1352(8) 0.0764(2) 0.0243(15) Uani 1 1 d . . . . .
H19 H 0.1308 1.1263 0.0482 0.029 Uiso 1 1 calc R . . . .
C20 C 0.0560(4) 1.1307(8) 0.0795(2) 0.0295(17) Uani 1 1 d . . . . .
H20 H 0.0218 1.1119 0.0554 0.035 Uiso 1 1 calc R . . . .
C21 C -0.0489(5) 1.1467(14) 0.1690(4) 0.085(2) Uani 1 1 d D U . . .
H21A H -0.0938 1.1038 0.1663 0.102 Uiso 1 1 calc R . . . .
H21B H -0.0155 1.0887 0.1888 0.102 Uiso 1 1 calc R . . . .
C22 C -0.0475(6) 1.2988(14) 0.1816(4) 0.089(3) Uani 1 1 d D U . . .
H22A H -0.0584 1.3061 0.2086 0.134 Uiso 1 1 calc R . . . .
H22B H -0.0028 1.3385 0.1834 0.134 Uiso 1 1 calc R . . . .
H22C H -0.0803 1.3534 0.1610 0.134 Uiso 1 1 calc R . . . .
C23 C -0.0882(4) 1.1674(9) 0.0899(3) 0.043(2) Uani 1 1 d . . . . .
H23A H -0.0725 1.1997 0.0654 0.052 Uiso 1 1 calc R . . . .
H23B H -0.1199 1.2410 0.0955 0.052 Uiso 1 1 calc R . . . .
C24 C -0.1244(5) 1.0265(10) 0.0800(3) 0.051(3) Uani 1 1 d . . . . .
H24A H -0.0945 0.9550 0.0722 0.077 Uiso 1 1 calc GR . . . .
H24B H -0.1635 1.0403 0.0569 0.077 Uiso 1 1 calc GR . . . .
H24C H -0.1390 0.9922 0.1043 0.077 Uiso 1 1 calc GR . . . .
C25 C 0.0250(4) 0.7173(8) 0.1404(3) 0.0289(18) Uani 1 1 d . . . . .
H25 H -0.0144 0.6741 0.1451 0.035 Uiso 1 1 calc R . . . .
C26 C -0.0206(4) 0.6700(8) 0.0683(3) 0.0294(18) Uani 1 1 d . . . . .
H26 H -0.0651 0.6919 0.0740 0.035 Uiso 1 1 calc R . . . .
C27 C -0.0154(4) 0.7438(10) 0.0289(3) 0.041(2) Uani 1 1 d . . . . .
H27A H -0.0218 0.8481 0.0314 0.062 Uiso 1 1 calc GR . . . .
H27B H -0.0498 0.7058 0.0057 0.062 Uiso 1 1 calc GR . . . .
H27C H 0.0289 0.7257 0.0238 0.062 Uiso 1 1 calc GR . . . .
C28 C -0.0128(5) 0.5080(9) 0.0651(3) 0.048(2) Uani 1 1 d . . . . .
H28A H 0.0305 0.4864 0.0590 0.072 Uiso 1 1 calc GR . . . .
H28B H -0.0488 0.4701 0.0428 0.072 Uiso 1 1 calc GR . . . .
H28C H -0.0151 0.4626 0.0913 0.072 Uiso 1 1 calc GR . . . .
C29 C 0.0611(4) 0.7454(10) 0.2138(2) 0.0329(19) Uani 1 1 d . . . . .
H29 H 0.0126 0.7588 0.2128 0.039 Uiso 1 1 calc R . . . .
C30 C 0.1006(5) 0.8593(12) 0.2421(3) 0.051(3) Uani 1 1 d . . . . .
H30A H 0.1484 0.8466 0.2436 0.076 Uiso 1 1 calc GR . . . .
H30B H 0.0924 0.8494 0.2698 0.076 Uiso 1 1 calc GR . . . .
H30C H 0.0865 0.9556 0.2311 0.076 Uiso 1 1 calc GR . . . .
C31 C 0.0816(5) 0.5945(11) 0.2296(3) 0.052(3) Uani 1 1 d . . . . .
H31A H 0.0574 0.5230 0.2099 0.078 Uiso 1 1 calc GR . . . .
H31B H 0.0707 0.5805 0.2565 0.078 Uiso 1 1 calc GR . . . .
H31C H 0.1298 0.5822 0.2326 0.078 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 N2 2.432(6) . ?
La1 N3 2.443(6) . ?
La1 C1 2.749(6) . ?
La1 C2 2.809(7) . ?
La1 C7 2.947(7) . ?
La1 C8 2.963(7) . ?
La1 C13 2.832(6) . ?
La1 C16 2.776(6) . ?
La1 C17 2.835(7) . ?
La1 C18 2.991(7) . ?
La1 C19 2.846(7) . ?
La1 C25 2.794(7) . ?
N1 B1 1.438(12) . ?
N1 C21 1.575(16) . ?
N1 C23 1.475(12) . ?
N2 C25 1.325(10) . ?
N2 C26 1.478(9) . ?
N3 C25 1.319(10) . ?
N3 C29 1.461(9) . ?
Si1 C1 1.868(7) . ?
Si1 C14 1.874(8) . ?
Si1 C15 1.867(8) . ?
Si1 C16 1.867(7) . ?
B1 C18 1.539(12) . ?
B1 C20 1.539(12) . ?
C1 C2 1.444(10) . ?
C1 C13 1.444(10) . ?
C2 C3 1.429(10) . ?
C2 C7 1.434(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.414(10) . ?
C7 C8 1.435(10) . ?
C8 C9 1.409(10) . ?
C8 C13 1.444(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.412(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.436(10) . ?
C16 C19 1.420(10) . ?
C17 H17 1.0000 . ?
C17 C18 1.392(10) . ?
C18 H18 1.0000 . ?
C19 H19 1.0000 . ?
C19 C20 1.385(10) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.466(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.500(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.503(12) . ?
C26 C28 1.513(12) . ?
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 H29 1.0000 . ?
C29 C30 1.515(13) . ?
C29 C31 1.516(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
N2 La1 N3 56.3(2) . . ?
N2 La1 C1 138.1(2) . . ?
N2 La1 C2 108.3(2) . . ?
N2 La1 C7 92.3(2) . . ?
N2 La1 C8 105.5(2) . . ?
N2 La1 C13 134.2(2) . . ?
N2 La1 C16 139.6(2) . . ?
N2 La1 C17 139.0(2) . . ?
N2 La1 C18 112.8(2) . . ?
N2 La1 C19 111.0(2) . . ?
N2 La1 C25 28.3(2) . . ?
N3 La1 C1 137.2(2) . . ?
N3 La1 C2 133.4(2) . . ?
N3 La1 C7 104.6(2) . . ?
N3 La1 C8 91.2(2) . . ?
N3 La1 C13 107.6(2) . . ?
N3 La1 C16 139.0(2) . . ?
N3 La1 C17 110.0(2) . . ?
N3 La1 C18 88.4(2) . . ?
N3 La1 C19 138.5(2) . . ?
N3 La1 C25 28.2(2) . . ?
C1 La1 C2 30.1(2) . . ?
C1 La1 C7 48.8(2) . . ?
C1 La1 C8 48.8(2) . . ?
C1 La1 C13 29.9(2) . . ?
C1 La1 C16 63.7(2) . . ?
C1 La1 C17 80.1(2) . . ?
C1 La1 C18 107.5(2) . . ?
C1 La1 C19 80.7(2) . . ?
C1 La1 C25 149.4(2) . . ?
C2 La1 C7 28.72(19) . . ?
C2 La1 C8 47.3(2) . . ?
C2 La1 C13 48.0(2) . . ?
C2 La1 C17 106.8(2) . . ?
C2 La1 C18 133.7(2) . . ?
C2 La1 C19 87.5(2) . . ?
C7 La1 C8 28.1(2) . . ?
C7 La1 C18 154.9(2) . . ?
C8 La1 C18 133.2(2) . . ?
C13 La1 C7 47.1(2) . . ?
C13 La1 C8 28.75(19) . . ?
C13 La1 C17 85.7(2) . . ?
C13 La1 C18 108.7(2) . . ?
C13 La1 C19 106.6(2) . . ?
C16 La1 C2 83.3(2) . . ?
C16 La1 C7 110.42(19) . . ?
C16 La1 C8 110.06(19) . . ?
C16 La1 C13 82.6(2) . . ?
C16 La1 C17 29.6(2) . . ?
C16 La1 C18 51.4(2) . . ?
C16 La1 C19 29.2(2) . . ?
C16 La1 C25 146.9(2) . . ?
C17 La1 C7 128.3(2) . . ?
C17 La1 C8 113.7(2) . . ?
C17 La1 C18 27.5(2) . . ?
C17 La1 C19 50.5(2) . . ?
C19 La1 C7 115.8(2) . . ?
C19 La1 C8 129.2(2) . . ?
C19 La1 C18 58.5(2) . . ?
C25 La1 C2 126.7(2) . . ?
C25 La1 C7 101.9(2) . . ?
C25 La1 C8 101.7(2) . . ?
C25 La1 C13 126.5(2) . . ?
C25 La1 C17 126.4(2) . . ?
C25 La1 C18 99.6(2) . . ?
C25 La1 C19 126.9(2) . . ?
B1 N1 C21 123.1(9) . . ?
B1 N1 C23 122.0(10) . . ?
C23 N1 C21 114.8(8) . . ?
C25 N2 La1 91.2(4) . . ?
C25 N2 C26 117.6(6) . . ?
C26 N2 La1 150.2(5) . . ?
C25 N3 La1 90.9(5) . . ?
C25 N3 C29 118.6(6) . . ?
C29 N3 La1 149.8(5) . . ?
C1 Si1 La1 50.9(2) . . ?
C1 Si1 C14 113.7(3) . . ?
C14 Si1 La1 126.2(2) . . ?
C15 Si1 La1 125.6(3) . . ?
C15 Si1 C1 111.9(3) . . ?
C15 Si1 C14 108.1(4) . . ?
C15 Si1 C16 109.9(3) . . ?
C16 Si1 La1 51.7(2) . . ?
C16 Si1 C1 102.6(3) . . ?
C16 Si1 C14 110.5(3) . . ?
N1 B1 La1 127.6(7) . . ?
N1 B1 C18 123.7(9) . . ?
N1 B1 C20 123.9(8) . . ?
C18 B1 La1 68.8(4) . . ?
C20 B1 La1 69.0(4) . . ?
C20 B1 C18 112.3(7) . . ?
Si1 C1 La1 97.3(3) . . ?
C2 C1 La1 77.3(4) . . ?
C2 C1 Si1 126.3(5) . . ?
C13 C1 La1 78.2(4) . . ?
C13 C1 Si1 126.2(5) . . ?
C13 C1 C2 105.1(6) . . ?
C1 C2 La1 72.6(4) . . ?
C3 C2 La1 110.1(4) . . ?
C3 C2 C1 132.3(7) . . ?
C3 C2 C7 117.5(7) . . ?
C7 C2 La1 81.0(4) . . ?
C7 C2 C1 110.0(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.2(7) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(7) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.7(7) . . ?
C7 C6 H6 120.6 . . ?
C2 C7 La1 70.3(4) . . ?
C2 C7 C8 107.9(6) . . ?
C6 C7 La1 118.4(5) . . ?
C6 C7 C2 121.6(7) . . ?
C6 C7 C8 130.5(7) . . ?
C8 C7 La1 76.6(4) . . ?
C7 C8 La1 75.3(4) . . ?
C7 C8 C13 106.8(6) . . ?
C9 C8 La1 120.1(5) . . ?
C9 C8 C7 132.2(7) . . ?
C9 C8 C13 120.9(7) . . ?
C13 C8 La1 70.6(4) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(7) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(7) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.7(7) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(7) . . ?
C13 C12 H12 120.2 . . ?
C1 C13 La1 71.8(4) . . ?
C1 C13 C8 110.2(6) . . ?
C8 C13 La1 80.7(4) . . ?
C12 C13 La1 110.5(4) . . ?
C12 C13 C1 131.7(7) . . ?
C12 C13 C8 117.9(7) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 La1 96.4(2) . . ?
C17 C16 La1 77.4(4) . . ?
C17 C16 Si1 120.1(5) . . ?
C19 C16 La1 78.1(4) . . ?
C19 C16 Si1 120.8(5) . . ?
C19 C16 C17 116.0(6) . . ?
La1 C17 H17 117.6 . . ?
C16 C17 La1 72.9(4) . . ?
C16 C17 H17 117.6 . . ?
C18 C17 La1 82.5(4) . . ?
C18 C17 C16 124.8(7) . . ?
C18 C17 H17 117.6 . . ?
La1 C18 H18 119.7 . . ?
B1 C18 La1 82.5(4) . . ?
B1 C18 H18 119.7 . . ?
C17 C18 La1 70.0(4) . . ?
C17 C18 B1 120.5(7) . . ?
C17 C18 H18 119.7 . . ?
La1 C19 H19 117.6 . . ?
C16 C19 La1 72.7(4) . . ?
C16 C19 H19 117.6 . . ?
C20 C19 La1 82.4(4) . . ?
C20 C19 C16 124.7(7) . . ?
C20 C19 H19 117.6 . . ?
La1 C20 H20 118.6 . . ?
B1 C20 La1 82.4(4) . . ?
B1 C20 H20 119.4 . . ?
C19 C20 La1 70.3(4) . . ?
C19 C20 B1 121.3(7) . . ?
C19 C20 H20 119.4 . . ?
N1 C21 H21A 111.5 . . ?
N1 C21 H21B 111.5 . . ?
H21A C21 H21B 109.4 . . ?
C22 C21 N1 101.1(11) . . ?
C22 C21 H21A 111.6 . . ?
C22 C21 H21B 111.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 108.8 . . ?
N1 C23 H23B 108.8 . . ?
N1 C23 C24 113.6(9) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
La1 C25 H25 172.1 . . ?
N2 C25 La1 60.5(4) . . ?
N2 C25 H25 119.6 . . ?
N3 C25 La1 61.0(4) . . ?
N3 C25 N2 120.8(7) . . ?
N3 C25 H25 119.6 . . ?
N2 C26 H26 109.4 . . ?
N2 C26 C27 107.5(6) . . ?
N2 C26 C28 110.2(7) . . ?
C27 C26 H26 109.4 . . ?
C27 C26 C28 111.0(8) . . ?
C28 C26 H26 109.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29 108.6 . . ?
N3 C29 C30 109.1(7) . . ?
N3 C29 C31 110.7(7) . . ?
C30 C29 H29 108.6 . . ?
C30 C29 C31 111.2(7) . . ?
C31 C29 H29 108.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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 N2 C25 N3 -9.1(8) . . . . ?
La1 N2 C26 C27 -6.0(13) . . . . ?
La1 N2 C26 C28 115.1(10) . . . . ?
La1 N3 C25 N2 9.0(7) . . . . ?
La1 N3 C29 C30 10.7(14) . . . . ?
La1 N3 C29 C31 -111.9(10) . . . . ?
La1 Si1 C1 C2 79.5(6) . . . . ?
La1 Si1 C1 C13 -80.7(6) . . . . ?
La1 Si1 C16 C17 79.2(5) . . . . ?
La1 Si1 C16 C19 -80.0(5) . . . . ?
La1 B1 C18 C17 61.5(6) . . . . ?
La1 B1 C20 C19 -61.4(6) . . . . ?
La1 C1 C2 C3 101.7(8) . . . . ?
La1 C1 C2 C7 -73.2(5) . . . . ?
La1 C1 C13 C8 72.4(5) . . . . ?
La1 C1 C13 C12 -101.6(7) . . . . ?
La1 C2 C3 C4 -93.1(7) . . . . ?
La1 C2 C7 C6 111.9(6) . . . . ?
La1 C2 C7 C8 -68.0(5) . . . . ?
La1 C7 C8 C9 117.6(8) . . . . ?
La1 C7 C8 C13 -64.0(4) . . . . ?
La1 C8 C9 C10 -79.7(8) . . . . ?
La1 C8 C13 C1 -66.6(5) . . . . ?
La1 C8 C13 C12 108.3(6) . . . . ?
La1 C16 C17 C18 -67.7(7) . . . . ?
La1 C16 C19 C20 67.3(7) . . . . ?
La1 C17 C18 B1 -68.0(7) . . . . ?
La1 C19 C20 B1 67.5(7) . . . . ?
N1 B1 C18 La1 121.9(9) . . . . ?
N1 B1 C18 C17 -176.6(9) . . . . ?
N1 B1 C20 La1 -122.0(9) . . . . ?
N1 B1 C20 C19 176.6(9) . . . . ?
Si1 C1 C2 La1 -89.7(5) . . . . ?
Si1 C1 C2 C3 12.0(11) . . . . ?
Si1 C1 C2 C7 -162.9(5) . . . . ?
Si1 C1 C13 La1 90.4(5) . . . . ?
Si1 C1 C13 C8 162.8(5) . . . . ?
Si1 C1 C13 C12 -11.1(11) . . . . ?
Si1 C16 C17 La1 -90.2(4) . . . . ?
Si1 C16 C17 C18 -157.9(6) . . . . ?
Si1 C16 C19 La1 90.4(4) . . . . ?
Si1 C16 C19 C20 157.8(6) . . . . ?
B1 N1 C21 C22 89.8(13) . . . . ?
B1 N1 C23 C24 103.8(12) . . . . ?
C1 Si1 C16 La1 -1.0(3) . . . . ?
C1 Si1 C16 C17 78.2(6) . . . . ?
C1 Si1 C16 C19 -81.0(6) . . . . ?
C1 C2 C3 C4 -177.6(7) . . . . ?
C1 C2 C7 La1 67.7(5) . . . . ?
C1 C2 C7 C6 179.6(6) . . . . ?
C1 C2 C7 C8 -0.3(8) . . . . ?
C2 C1 C13 La1 -73.2(4) . . . . ?
C2 C1 C13 C8 -0.8(7) . . . . ?
C2 C1 C13 C12 -174.7(7) . . . . ?
C2 C3 C4 C5 -0.2(11) . . . . ?
C2 C7 C8 La1 63.8(5) . . . . ?
C2 C7 C8 C9 -178.6(7) . . . . ?
C2 C7 C8 C13 -0.2(7) . . . . ?
C3 C2 C7 La1 -108.1(6) . . . . ?
C3 C2 C7 C6 3.8(10) . . . . ?
C3 C2 C7 C8 -176.1(6) . . . . ?
C3 C4 C5 C6 2.9(12) . . . . ?
C4 C5 C6 C7 -2.0(11) . . . . ?
C5 C6 C7 La1 81.9(8) . . . . ?
C5 C6 C7 C2 -1.3(11) . . . . ?
C5 C6 C7 C8 178.6(7) . . . . ?
C6 C7 C8 La1 -116.1(8) . . . . ?
C6 C7 C8 C9 1.5(13) . . . . ?
C6 C7 C8 C13 179.9(7) . . . . ?
C7 C2 C3 C4 -3.0(10) . . . . ?
C7 C8 C9 C10 -177.2(7) . . . . ?
C7 C8 C13 La1 67.2(5) . . . . ?
C7 C8 C13 C1 0.6(7) . . . . ?
C7 C8 C13 C12 175.5(6) . . . . ?
C8 C9 C10 C11 -1.1(11) . . . . ?
C9 C8 C13 La1 -114.2(6) . . . . ?
C9 C8 C13 C1 179.2(6) . . . . ?
C9 C8 C13 C12 -5.9(10) . . . . ?
C9 C10 C11 C12 -1.0(12) . . . . ?
C10 C11 C12 C13 -0.4(11) . . . . ?
C11 C12 C13 La1 93.8(7) . . . . ?
C11 C12 C13 C1 177.3(7) . . . . ?
C11 C12 C13 C8 3.7(10) . . . . ?
C13 C1 C2 La1 73.9(4) . . . . ?
C13 C1 C2 C3 175.6(7) . . . . ?
C13 C1 C2 C7 0.7(7) . . . . ?
C13 C8 C9 C10 4.6(10) . . . . ?
C14 Si1 C1 La1 -118.3(3) . . . . ?
C14 Si1 C1 C2 -38.8(7) . . . . ?
C14 Si1 C1 C13 161.0(6) . . . . ?
C14 Si1 C16 La1 120.5(3) . . . . ?
C14 Si1 C16 C17 -160.3(5) . . . . ?
C14 Si1 C16 C19 40.6(6) . . . . ?
C15 Si1 C1 La1 118.8(3) . . . . ?
C15 Si1 C1 C2 -161.7(6) . . . . ?
C15 Si1 C1 C13 38.1(7) . . . . ?
C15 Si1 C16 La1 -120.2(3) . . . . ?
C15 Si1 C16 C17 -41.0(6) . . . . ?
C15 Si1 C16 C19 159.8(5) . . . . ?
C16 Si1 C1 La1 1.0(3) . . . . ?
C16 Si1 C1 C2 80.5(6) . . . . ?
C16 Si1 C1 C13 -79.7(6) . . . . ?
C16 C17 C18 La1 63.1(6) . . . . ?
C16 C17 C18 B1 -4.9(11) . . . . ?
C16 C19 C20 La1 -62.7(6) . . . . ?
C16 C19 C20 B1 4.8(11) . . . . ?
C17 C16 C19 La1 -69.5(5) . . . . ?
C17 C16 C19 C20 -2.2(10) . . . . ?
C18 B1 C20 La1 54.8(6) . . . . ?
C18 B1 C20 C19 -6.6(11) . . . . ?
C19 C16 C17 La1 69.9(5) . . . . ?
C19 C16 C17 C18 2.2(10) . . . . ?
C20 B1 C18 La1 -54.9(6) . . . . ?
C20 B1 C18 C17 6.6(10) . . . . ?
C21 N1 B1 La1 76.1(13) . . . . ?
C21 N1 B1 C18 -12.0(16) . . . . ?
C21 N1 B1 C20 164.5(9) . . . . ?
C21 N1 C23 C24 -72.6(12) . . . . ?
C23 N1 B1 La1 -100.0(12) . . . . ?
C23 N1 B1 C18 172.0(9) . . . . ?
C23 N1 B1 C20 -11.6(16) . . . . ?
C23 N1 C21 C22 -93.9(11) . . . . ?
C25 N2 C26 C27 158.1(7) . . . . ?
C25 N2 C26 C28 -80.8(9) . . . . ?
C25 N3 C29 C30 -155.2(7) . . . . ?
C25 N3 C29 C31 82.1(9) . . . . ?
C26 N2 C25 La1 -172.2(7) . . . . ?
C26 N2 C25 N3 178.8(7) . . . . ?
C29 N3 C25 La1 173.0(7) . . . . ?
C29 N3 C25 N2 -178.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT972_mo_dm14184_0m       
;
PROBLEM: Check Calcd Residual Density  1.86A From     C17      -3.02 eA-3  
RESPONSE: this is a ghost peak
;
# end Validation Reply Form
####################################################################### 
# 
# 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_4-Nd
_database_code_depnum_ccdc_archive 'CCDC 1518453'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_audit_creation_date             2016-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C64 H66 B2 N2 Nd2 Si2'
_chemical_formula_sum            'C64 H66 B2 N2 Nd2 Si2'
_chemical_formula_weight         1229.46
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Nd Nd -0.1943 3.0179 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   23.5043(18)
_cell_length_b                   10.7865(8)
_cell_length_c                   27.740(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7032.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.750
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0873 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.8161.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            62875
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.619
_diffrn_reflns_theta_min         1.468
_diffrn_ambient_temperature      140.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                14406
_reflns_number_total             19092
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         2.734
_refine_diff_density_min         -3.858
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         19092
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+14.2915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1589
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(3) 0.48(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 C32, C31
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C47 \\sim C48: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C21 \\sim C22: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C32 \\sim C33 \\sim C34: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C37) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C48)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C32) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C33) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19), C18(H18), C17(H17), C44(H44), C43(H43), C42(H42), C41(H41)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C47(H47A,H47B), C45(H45A,H45B)
5.c Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C14(H14A,H14B,H14C), C15(H15A,
 H15B,H15C)
5.d Aromatic/amide H refined with riding coordinates:
 C36(H36), C35(H35), C34(H34), C33(H33), C30(H30), C29(H29), C28(H28),
 C27(H27), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Nd1 Nd 0.09276(2) -0.07954(5) 1.01666(2) 0.02091(12) Uani 1 1 d . . . . .
Nd2 Nd -0.04532(2) 0.08526(5) 0.98232(2) 0.02224(12) Uani 1 1 d . . . . .
Si1 Si -0.05925(12) -0.2234(3) 1.06777(13) 0.0284(7) Uani 1 1 d . . . . .
Si2 Si 0.10666(13) 0.2306(3) 0.93198(12) 0.0261(7) Uani 1 1 d . . . . .
N1 N 0.2008(4) -0.3080(9) 1.0980(3) 0.0224(19) Uani 1 1 d . . . . .
N2 N -0.1539(4) 0.3123(9) 0.8982(4) 0.028(2) Uani 1 1 d . . . . .
C16 C 0.0232(4) -0.2269(10) 1.0698(4) 0.023(2) Uani 1 1 d . . . . .
C20 C 0.0519(4) -0.1584(11) 1.1057(4) 0.027(2) Uani 1 1 d . . . . .
H20 H 0.0299 -0.0992 1.1263 0.032 Uiso 1 1 calc R . . . .
C19 C 0.1089(5) -0.1707(11) 1.1128(3) 0.022(2) Uani 1 1 d . . . . .
H19 H 0.1283 -0.1168 1.1371 0.027 Uiso 1 1 calc R . . . .
B1 B 0.1440(5) -0.2701(10) 1.0857(4) 0.021(2) Uani 1 1 d . . . . .
C18 C 0.1097(4) -0.3308(9) 1.0441(4) 0.021(2) Uani 1 1 d . . . . .
H18 H 0.1289 -0.3898 1.0215 0.025 Uiso 1 1 calc R . . . .
C17 C 0.0524(4) -0.3135(10) 1.0418(4) 0.024(2) Uani 1 1 d . . . . .
H17 H 0.0304 -0.3614 1.0171 0.028 Uiso 1 1 calc R . . . .
C21 C 0.2335(6) -0.2539(14) 1.1383(5) 0.041(3) Uani 1 1 d . U . . .
H21A H 0.2708 -0.2267 1.1256 0.050 Uiso 1 1 calc R . . . .
H21B H 0.2131 -0.1789 1.1495 0.050 Uiso 1 1 calc R . . . .
C22 C 0.2437(7) -0.3332(16) 1.1799(5) 0.057(3) Uani 1 1 d . U . . .
H22A H 0.2656 -0.2874 1.2041 0.086 Uiso 1 1 calc R . . . .
H22B H 0.2072 -0.3588 1.1938 0.086 Uiso 1 1 calc R . . . .
H22C H 0.2651 -0.4068 1.1699 0.086 Uiso 1 1 calc R . . . .
C23 C 0.2311(4) -0.4023(10) 1.0723(5) 0.028(2) Uani 1 1 d . . . . .
H23A H 0.2723 -0.3873 1.0765 0.033 Uiso 1 1 calc R . . . .
H23B H 0.2224 -0.3935 1.0376 0.033 Uiso 1 1 calc R . . . .
C24 C 0.2185(6) -0.5351(12) 1.0871(5) 0.041(3) Uani 1 1 d . . . . .
H24A H 0.2413 -0.5919 1.0675 0.061 Uiso 1 1 calc R . . . .
H24B H 0.2281 -0.5464 1.1212 0.061 Uiso 1 1 calc R . . . .
H24C H 0.1780 -0.5527 1.0822 0.061 Uiso 1 1 calc R . . . .
C39 C -0.0821(5) -0.3644(12) 1.0343(6) 0.050(4) Uani 1 1 d . . . . .
H39A H -0.0631 -0.4374 1.0479 0.076 Uiso 1 1 calc R . . . .
H39B H -0.1234 -0.3741 1.0371 0.076 Uiso 1 1 calc R . . . .
H39C H -0.0717 -0.3559 1.0002 0.076 Uiso 1 1 calc R . . . .
C38 C -0.0829(6) -0.2457(17) 1.1329(5) 0.051(4) Uani 1 1 d . U . . .
H38A H -0.0651 -0.3206 1.1461 0.077 Uiso 1 1 calc R . . . .
H38B H -0.0713 -0.1736 1.1520 0.077 Uiso 1 1 calc R . . . .
H38C H -0.1244 -0.2542 1.1340 0.077 Uiso 1 1 calc R . . . .
C25 C -0.0933(5) -0.0820(10) 1.0441(4) 0.028(2) Uani 1 1 d . . . . .
C37 C -0.1321(4) -0.0709(10) 1.0021(4) 0.024(2) Uani 1 1 d . U . . .
C36 C -0.1413(5) -0.1523(11) 0.9627(4) 0.030(2) Uani 1 1 d . . . . .
H36 H -0.1224 -0.2300 0.9609 0.036 Uiso 1 1 calc R . . . .
C35 C -0.1789(5) -0.1148(11) 0.9269(5) 0.032(3) Uani 1 1 d . . . . .
H35 H -0.1855 -0.1687 0.9004 0.038 Uiso 1 1 calc R . . . .
C34 C -0.2072(5) -0.0022(11) 0.9282(5) 0.034(2) Uani 1 1 d . U . . .
H34 H -0.2334 0.0186 0.9035 0.041 Uiso 1 1 calc R . . . .
C33 C -0.1971(4) 0.0808(10) 0.9659(4) 0.0234(16) Uani 1 1 d . U . . .
H33 H -0.2158 0.1588 0.9668 0.028 Uiso 1 1 calc R . . . .
C32 C -0.1599(4) 0.0480(9) 1.0012(4) 0.0191(17) Uani 1 1 d . U . . .
C31 C -0.1381(5) 0.1231(10) 1.0414(4) 0.028(2) Uani 1 1 d . U . . .
C30 C -0.1480(5) 0.2378(13) 1.0560(5) 0.038(3) Uani 1 1 d . . . . .
H30 H -0.1701 0.2928 1.0369 0.046 Uiso 1 1 calc R . . . .
C29 C -0.1246(6) 0.2778(15) 1.1012(6) 0.051(4) Uani 1 1 d . . . . .
H29 H -0.1335 0.3579 1.1133 0.061 Uiso 1 1 calc R . . . .
C28 C -0.0883(6) 0.1980(15) 1.1281(5) 0.048(4) Uani 1 1 d . . . . .
H28 H -0.0713 0.2268 1.1571 0.058 Uiso 1 1 calc R . . . .
C27 C -0.0779(5) 0.0828(12) 1.1127(4) 0.032(3) Uani 1 1 d . . . . .
H27 H -0.0552 0.0290 1.1318 0.038 Uiso 1 1 calc R . . . .
C26 C -0.1012(5) 0.0377(13) 1.0664(5) 0.038(3) Uani 1 1 d . . . . .
C40 C 0.0293(4) 0.2329(10) 0.9285(4) 0.021(2) Uani 1 1 d . U . . .
C44 C -0.0051(4) 0.3170(9) 0.9580(4) 0.022(2) Uani 1 1 d . . . . .
H44 H 0.0149 0.3654 0.9837 0.026 Uiso 1 1 calc R . . . .
C43 C -0.0648(4) 0.3346(10) 0.9532(4) 0.023(2) Uani 1 1 d . . . . .
H43 H -0.0847 0.3922 0.9758 0.028 Uiso 1 1 calc R . . . .
B2 B -0.0981(5) 0.2767(11) 0.9127(5) 0.027(3) Uani 1 1 d . . . . .
C42 C -0.0638(4) 0.1759(10) 0.8861(4) 0.027(2) Uani 1 1 d . . . . .
H42 H -0.0828 0.1221 0.8615 0.032 Uiso 1 1 calc R . . . .
C41 C -0.0038(5) 0.1670(10) 0.8936(4) 0.024(2) Uani 1 1 d . . . . .
H41 H 0.0169 0.1044 0.8737 0.028 Uiso 1 1 calc R . . . .
C47 C -0.1844(7) 0.2598(15) 0.8589(7) 0.056(3) Uani 1 1 d . U . . .
H47A H -0.2213 0.2285 0.8712 0.068 Uiso 1 1 calc R . . . .
H47B H -0.1627 0.1875 0.8469 0.068 Uiso 1 1 calc R . . . .
C48 C -0.1959(8) 0.3443(17) 0.8174(7) 0.071(4) Uani 1 1 d . U . . .
H48A H -0.2170 0.2993 0.7925 0.107 Uiso 1 1 calc R . . . .
H48B H -0.2185 0.4151 0.8285 0.107 Uiso 1 1 calc R . . . .
H48C H -0.1598 0.3741 0.8041 0.107 Uiso 1 1 calc R . . . .
C45 C -0.1857(5) 0.4063(11) 0.9270(5) 0.037(3) Uani 1 1 d . . . . .
H45A H -0.1763 0.3960 0.9616 0.044 Uiso 1 1 calc R . . . .
H45B H -0.2271 0.3923 0.9231 0.044 Uiso 1 1 calc R . . . .
C46 C -0.1713(7) 0.5381(12) 0.9114(6) 0.052(4) Uani 1 1 d . . . . .
H46A H -0.1929 0.5971 0.9310 0.078 Uiso 1 1 calc R . . . .
H46B H -0.1305 0.5528 0.9158 0.078 Uiso 1 1 calc R . . . .
H46C H -0.1813 0.5491 0.8774 0.078 Uiso 1 1 calc R . . . .
C14 C 0.1326(6) 0.2532(15) 0.8693(6) 0.053(4) Uani 1 1 d . . . . .
H14A H 0.1743 0.2528 0.8691 0.079 Uiso 1 1 calc R . . . .
H14B H 0.1184 0.1860 0.8489 0.079 Uiso 1 1 calc R . . . .
H14C H 0.1188 0.3329 0.8570 0.079 Uiso 1 1 calc R . . . .
C15 C 0.1298(6) 0.3697(11) 0.9676(6) 0.043(4) Uani 1 1 d . . . . .
H15A H 0.1714 0.3707 0.9700 0.065 Uiso 1 1 calc R . . . .
H15B H 0.1168 0.4453 0.9514 0.065 Uiso 1 1 calc R . . . .
H15C H 0.1132 0.3658 1.0000 0.065 Uiso 1 1 calc R . . . .
C1 C 0.1429(4) 0.0853(10) 0.9554(4) 0.026(2) Uani 1 1 d . U . . .
C2 C 0.1474(4) -0.0263(9) 0.9287(3) 0.0181(19) Uani 1 1 d . . . . .
C3 C 0.1232(5) -0.0685(12) 0.8849(4) 0.034(3) Uani 1 1 d . . . . .
H3 H 0.1002 -0.0155 0.8657 0.041 Uiso 1 1 calc R . . . .
C4 C 0.1339(6) -0.1886(12) 0.8709(4) 0.038(3) Uani 1 1 d . . . . .
H4 H 0.1162 -0.2187 0.8424 0.046 Uiso 1 1 calc R . . . .
C5 C 0.1706(5) -0.2705(12) 0.8971(5) 0.035(3) Uani 1 1 d . . . . .
H5 H 0.1771 -0.3522 0.8856 0.042 Uiso 1 1 calc R . . . .
C6 C 0.1952(4) -0.2332(12) 0.9369(4) 0.029(2) Uani 1 1 d . . . . .
H6 H 0.2188 -0.2879 0.9549 0.034 Uiso 1 1 calc R . . . .
C7 C 0.1856(4) -0.1039(10) 0.9536(4) 0.022(2) Uani 1 1 d . U . . .
C8 C 0.2029(5) -0.0490(11) 0.9965(4) 0.029(2) Uani 1 1 d . U . . .
C9 C 0.2442(5) -0.0758(11) 1.0337(5) 0.039(3) Uani 1 1 d . . . . .
H9 H 0.2643 -0.1522 1.0328 0.047 Uiso 1 1 calc R . . . .
C10 C 0.2548(5) 0.0045(11) 1.0691(4) 0.032(3) Uani 1 1 d . . . . .
H10 H 0.2818 -0.0158 1.0933 0.039 Uiso 1 1 calc R . . . .
C11 C 0.2269(5) 0.1163(13) 1.0709(5) 0.038(3) Uani 1 1 d . . . . .
H11 H 0.2341 0.1705 1.0971 0.045 Uiso 1 1 calc R . . . .
C12 C 0.1889(4) 0.1525(10) 1.0361(4) 0.026(2) Uani 1 1 d . . . . .
H12 H 0.1699 0.2299 1.0388 0.031 Uiso 1 1 calc R . . . .
C13 C 0.1782(5) 0.0756(9) 0.9968(4) 0.025(2) Uani 1 1 d . . . . .
C57 C 0.0373(4) 0.1101(10) 1.0417(4) 0.024(2) Uani 1 1 d . . . . .
C58 C 0.0503(5) 0.1828(10) 1.0734(5) 0.029(2) Uani 1 1 d . . . . .
C59 C 0.0650(5) 0.2729(11) 1.1091(4) 0.027(2) Uani 1 1 d . . . . .
C60 C 0.1017(6) 0.2435(15) 1.1457(6) 0.044(3) Uani 1 1 d . . . . .
H60 H 0.1173 0.1623 1.1471 0.053 Uiso 1 1 calc R . . . .
C61 C 0.1169(6) 0.3301(15) 1.1812(4) 0.044(3) Uani 1 1 d . . . . .
H61 H 0.1423 0.3083 1.2064 0.053 Uiso 1 1 calc R . . . .
C62 C 0.0939(7) 0.4483(14) 1.1785(6) 0.052(4) Uani 1 1 d . . . . .
H62 H 0.1028 0.5079 1.2026 0.062 Uiso 1 1 calc R . . . .
C63 C 0.0588(6) 0.4793(11) 1.1415(5) 0.038(3) Uani 1 1 d . . . . .
H63 H 0.0447 0.5615 1.1388 0.046 Uiso 1 1 calc R . . . .
C64 C 0.0440(6) 0.3926(11) 1.1084(5) 0.038(3) Uani 1 1 d . . . . .
H64 H 0.0180 0.4151 1.0837 0.046 Uiso 1 1 calc R . . . .
C49 C 0.0145(5) -0.1050(10) 0.9561(4) 0.026(2) Uani 1 1 d . U . . .
C50 C -0.0019(4) -0.1785(10) 0.9260(3) 0.019(2) Uani 1 1 d . . . . .
C51 C -0.0172(5) -0.2637(11) 0.8892(4) 0.028(2) Uani 1 1 d . . . . .
C52 C -0.0494(7) -0.2260(15) 0.8502(5) 0.052(4) Uani 1 1 d . . . . .
H52 H -0.0617 -0.1424 0.8474 0.063 Uiso 1 1 calc R . . . .
C53 C -0.0634(8) -0.3123(17) 0.8154(6) 0.060(4) Uani 1 1 d . . . . .
H53 H -0.0857 -0.2870 0.7886 0.071 Uiso 1 1 calc R . . . .
C54 C -0.0466(7) -0.4296(16) 0.8182(6) 0.052(4) Uani 1 1 d . . . . .
H54 H -0.0555 -0.4862 0.7931 0.062 Uiso 1 1 calc R . . . .
C55 C -0.0172(7) -0.4671(14) 0.8563(6) 0.048(4) Uani 1 1 d . . . . .
H55 H -0.0068 -0.5519 0.8589 0.058 Uiso 1 1 calc R . . . .
C56 C -0.0016(7) -0.3873(11) 0.8914(5) 0.040(3) Uani 1 1 d . . . . .
H56 H 0.0202 -0.4163 0.9179 0.047 Uiso 1 1 calc R . . . .


_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
Nd1 C16 2.714(10) . ?
Nd1 C20 2.784(12) . ?
Nd1 C19 2.868(10) . ?
Nd1 C18 2.843(10) . ?
Nd1 C17 2.785(10) . ?
Nd1 C1 2.727(10) . ?
Nd1 C2 2.817(9) . ?
Nd1 C7 2.810(10) . ?
Nd1 C8 2.668(11) . ?
Nd1 C13 2.672(10) . ?
Nd1 C57 2.523(11) . ?
Nd1 C49 2.507(11) . ?
Nd2 C25 2.731(11) . ?
Nd2 C37 2.701(10) . ?
Nd2 C32 2.774(9) . ?
Nd2 C31 2.758(12) . ?
Nd2 C26 2.727(13) . ?
Nd2 C40 2.799(11) . ?
Nd2 C44 2.756(10) . ?
Nd2 C43 2.845(10) . ?
Nd2 C42 2.876(12) . ?
Nd2 C41 2.789(10) . ?
Nd2 C57 2.562(11) . ?
Nd2 C49 2.592(10) . ?
Si1 C16 1.940(11) . ?
Si1 C39 1.861(15) . ?
Si1 C38 1.905(13) . ?
Si1 C25 1.844(12) . ?
Si2 C40 1.822(10) . ?
Si2 C14 1.857(15) . ?
Si2 C15 1.877(14) . ?
Si2 C1 1.898(12) . ?
N1 B1 1.438(15) . ?
N1 C21 1.477(16) . ?
N1 C23 1.431(14) . ?
N2 B2 1.425(14) . ?
N2 C47 1.422(19) . ?
N2 C45 1.491(15) . ?
C16 C20 1.413(16) . ?
C16 C17 1.395(15) . ?
C20 H20 1.0000 . ?
C20 C19 1.360(14) . ?
C19 H19 1.0000 . ?
C19 B1 1.547(15) . ?
B1 C18 1.552(15) . ?
C18 H18 1.0000 . ?
C18 C17 1.362(13) . ?
C17 H17 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.457(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.519(17) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C25 C37 1.484(14) . ?
C25 C26 1.445(17) . ?
C37 C36 1.417(16) . ?
C37 C32 1.439(15) . ?
C36 H36 0.9500 . ?
C36 C35 1.392(16) . ?
C35 H35 0.9500 . ?
C35 C34 1.384(17) . ?
C34 H34 0.9500 . ?
C34 C33 1.396(16) . ?
C33 H33 0.9500 . ?
C33 C32 1.360(14) . ?
C32 C31 1.470(16) . ?
C31 C30 1.322(17) . ?
C31 C26 1.444(18) . ?
C30 H30 0.9500 . ?
C30 C29 1.44(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.42(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.336(19) . ?
C27 H27 0.9500 . ?
C27 C26 1.477(16) . ?
C40 C44 1.466(14) . ?
C40 C41 1.430(15) . ?
C44 H44 1.0000 . ?
C44 C43 1.421(14) . ?
C43 H43 1.0000 . ?
C43 B2 1.506(17) . ?
B2 C42 1.541(17) . ?
C42 H42 1.0000 . ?
C42 C41 1.428(14) . ?
C41 H41 1.0000 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.49(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.524(17) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 C2 1.417(14) . ?
C1 C13 1.422(16) . ?
C2 C3 1.417(15) . ?
C2 C7 1.409(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.433(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.309(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.486(16) . ?
C7 C8 1.390(16) . ?
C8 C9 1.446(16) . ?
C8 C13 1.464(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.333(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(16) . ?
C57 C58 1.216(16) . ?
C58 C59 1.430(17) . ?
C59 C60 1.370(18) . ?
C59 C64 1.383(17) . ?
C60 H60 0.9500 . ?
C60 C61 1.40(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.39(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.36(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.355(17) . ?
C64 H64 0.9500 . ?
C49 C50 1.214(15) . ?
C50 C51 1.419(16) . ?
C51 C52 1.382(19) . ?
C51 C56 1.384(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.38(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.33(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.33(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.35(2) . ?
C56 H56 0.9500 . ?

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
C16 Nd1 C20 29.7(3) . . ?
C16 Nd1 C19 51.2(3) . . ?
C16 Nd1 C18 51.8(3) . . ?
C16 Nd1 C17 29.4(3) . . ?
C16 Nd1 C1 168.5(3) . . ?
C16 Nd1 C2 149.8(3) . . ?
C16 Nd1 C7 138.7(3) . . ?
C20 Nd1 C19 27.8(3) . . ?
C20 Nd1 C18 61.3(3) . . ?
C20 Nd1 C17 51.9(3) . . ?
C20 Nd1 C2 171.3(3) . . ?
C20 Nd1 C7 142.4(3) . . ?
C18 Nd1 C19 53.5(3) . . ?
C17 Nd1 C19 60.1(3) . . ?
C17 Nd1 C18 28.0(3) . . ?
C17 Nd1 C2 123.8(3) . . ?
C17 Nd1 C7 109.6(3) . . ?
C1 Nd1 C20 154.3(3) . . ?
C1 Nd1 C19 138.3(3) . . ?
C1 Nd1 C18 136.7(3) . . ?
C1 Nd1 C17 153.4(3) . . ?
C1 Nd1 C2 29.6(3) . . ?
C1 Nd1 C7 48.5(3) . . ?
C2 Nd1 C19 144.6(3) . . ?
C2 Nd1 C18 111.3(3) . . ?
C7 Nd1 C19 116.4(3) . . ?
C7 Nd1 C18 88.2(3) . . ?
C7 Nd1 C2 29.0(3) . . ?
C8 Nd1 C16 140.4(3) . . ?
C8 Nd1 C20 123.9(3) . . ?
C8 Nd1 C19 96.2(3) . . ?
C8 Nd1 C18 92.2(3) . . ?
C8 Nd1 C17 119.7(3) . . ?
C8 Nd1 C1 51.0(3) . . ?
C8 Nd1 C2 49.5(3) . . ?
C8 Nd1 C7 29.3(3) . . ?
C8 Nd1 C13 31.8(3) . . ?
C13 Nd1 C16 158.6(3) . . ?
C13 Nd1 C20 129.3(3) . . ?
C13 Nd1 C19 107.9(3) . . ?
C13 Nd1 C18 123.2(3) . . ?
C13 Nd1 C17 151.1(3) . . ?
C13 Nd1 C1 30.5(3) . . ?
C13 Nd1 C2 49.5(3) . . ?
C13 Nd1 C7 49.2(3) . . ?
C57 Nd1 C16 90.8(3) . . ?
C57 Nd1 C20 79.9(3) . . ?
C57 Nd1 C19 95.2(3) . . ?
C57 Nd1 C18 140.5(3) . . ?
C57 Nd1 C17 119.3(3) . . ?
C57 Nd1 C1 82.3(3) . . ?
C57 Nd1 C2 108.0(3) . . ?
C57 Nd1 C7 130.4(3) . . ?
C57 Nd1 C8 117.3(3) . . ?
C57 Nd1 C13 86.4(3) . . ?
C49 Nd1 C16 81.8(4) . . ?
C49 Nd1 C20 108.0(4) . . ?
C49 Nd1 C19 133.1(4) . . ?
C49 Nd1 C18 100.3(3) . . ?
C49 Nd1 C17 79.6(3) . . ?
C49 Nd1 C1 88.3(4) . . ?
C49 Nd1 C2 77.1(3) . . ?
C49 Nd1 C7 98.2(4) . . ?
C49 Nd1 C8 125.8(4) . . ?
C49 Nd1 C13 118.8(4) . . ?
C49 Nd1 C57 83.9(3) . . ?
C25 Nd2 C32 52.0(3) . . ?
C25 Nd2 C31 53.0(3) . . ?
C25 Nd2 C40 165.6(3) . . ?
C25 Nd2 C44 153.4(3) . . ?
C25 Nd2 C43 137.4(3) . . ?
C25 Nd2 C42 138.1(3) . . ?
C25 Nd2 C41 155.0(3) . . ?
C37 Nd2 C25 31.7(3) . . ?
C37 Nd2 C32 30.4(3) . . ?
C37 Nd2 C31 51.3(3) . . ?
C37 Nd2 C26 49.1(3) . . ?
C37 Nd2 C40 159.3(3) . . ?
C37 Nd2 C44 150.9(3) . . ?
C37 Nd2 C43 121.7(3) . . ?
C37 Nd2 C42 106.6(3) . . ?
C37 Nd2 C41 129.8(3) . . ?
C32 Nd2 C40 142.3(3) . . ?
C32 Nd2 C43 92.0(3) . . ?
C32 Nd2 C42 94.5(3) . . ?
C32 Nd2 C41 123.5(3) . . ?
C31 Nd2 C32 30.8(3) . . ?
C31 Nd2 C40 136.7(3) . . ?
C31 Nd2 C43 84.4(3) . . ?
C31 Nd2 C42 112.4(3) . . ?
C31 Nd2 C41 138.9(3) . . ?
C26 Nd2 C25 30.7(4) . . ?
C26 Nd2 C32 48.9(3) . . ?
C26 Nd2 C31 30.5(4) . . ?
C26 Nd2 C40 149.9(3) . . ?
C26 Nd2 C44 123.0(4) . . ?
C26 Nd2 C43 110.1(4) . . ?
C26 Nd2 C42 141.8(3) . . ?
C26 Nd2 C41 169.3(4) . . ?
C40 Nd2 C43 54.0(3) . . ?
C40 Nd2 C42 53.6(3) . . ?
C44 Nd2 C32 120.7(3) . . ?
C44 Nd2 C31 106.4(3) . . ?
C44 Nd2 C40 30.6(3) . . ?
C44 Nd2 C43 29.3(3) . . ?
C44 Nd2 C42 61.1(3) . . ?
C44 Nd2 C41 51.5(3) . . ?
C43 Nd2 C42 52.5(3) . . ?
C41 Nd2 C40 29.7(3) . . ?
C41 Nd2 C43 60.5(3) . . ?
C41 Nd2 C42 29.1(3) . . ?
C57 Nd2 C25 88.8(3) . . ?
C57 Nd2 C37 120.5(3) . . ?
C57 Nd2 C32 129.1(3) . . ?
C57 Nd2 C31 101.7(4) . . ?
C57 Nd2 C26 80.5(3) . . ?
C57 Nd2 C40 79.0(3) . . ?
C57 Nd2 C44 78.6(3) . . ?
C57 Nd2 C43 101.9(3) . . ?
C57 Nd2 C42 132.5(3) . . ?
C57 Nd2 C41 105.6(3) . . ?
C57 Nd2 C49 81.5(3) . . ?
C49 Nd2 C25 83.0(4) . . ?
C49 Nd2 C37 88.4(4) . . ?
C49 Nd2 C32 117.7(3) . . ?
C49 Nd2 C31 135.5(4) . . ?
C49 Nd2 C26 110.7(4) . . ?
C49 Nd2 C40 87.8(3) . . ?
C49 Nd2 C44 117.6(3) . . ?
C49 Nd2 C43 139.1(4) . . ?
C49 Nd2 C42 95.2(3) . . ?
C49 Nd2 C41 79.2(4) . . ?
C39 Si1 C16 106.7(5) . . ?
C39 Si1 C38 106.7(8) . . ?
C38 Si1 C16 105.2(5) . . ?
C25 Si1 C16 117.4(5) . . ?
C25 Si1 C39 111.9(6) . . ?
C25 Si1 C38 108.4(6) . . ?
C40 Si2 C14 106.0(6) . . ?
C40 Si2 C15 107.8(6) . . ?
C40 Si2 C1 118.5(5) . . ?
C14 Si2 C15 107.0(7) . . ?
C14 Si2 C1 106.3(5) . . ?
C15 Si2 C1 110.5(5) . . ?
B1 N1 C21 123.4(10) . . ?
C23 N1 B1 123.1(9) . . ?
C23 N1 C21 113.5(9) . . ?
B2 N2 C45 119.6(11) . . ?
C47 N2 B2 124.8(11) . . ?
C47 N2 C45 115.4(11) . . ?
Si1 C16 Nd1 125.1(5) . . ?
C20 C16 Nd1 77.9(6) . . ?
C20 C16 Si1 119.2(8) . . ?
C17 C16 Nd1 78.1(6) . . ?
C17 C16 Si1 119.2(8) . . ?
C17 C16 C20 120.6(9) . . ?
Nd1 C20 H20 119.3 . . ?
C16 C20 Nd1 72.4(6) . . ?
C16 C20 H20 119.3 . . ?
C19 C20 Nd1 79.5(6) . . ?
C19 C20 C16 121.4(10) . . ?
C19 C20 H20 119.3 . . ?
Nd1 C19 H19 119.2 . . ?
C20 C19 Nd1 72.6(6) . . ?
C20 C19 H19 119.2 . . ?
C20 C19 B1 121.5(10) . . ?
B1 C19 Nd1 81.7(6) . . ?
B1 C19 H19 119.2 . . ?
N1 B1 Nd1 134.8(7) . . ?
N1 B1 C19 125.3(10) . . ?
N1 B1 C18 122.5(9) . . ?
C19 B1 Nd1 68.2(6) . . ?
C19 B1 C18 112.2(9) . . ?
C18 B1 Nd1 67.2(6) . . ?
Nd1 C18 H18 120.1 . . ?
B1 C18 Nd1 82.5(6) . . ?
B1 C18 H18 120.1 . . ?
C17 C18 Nd1 73.6(6) . . ?
C17 C18 B1 119.4(10) . . ?
C17 C18 H18 120.1 . . ?
Nd1 C17 H17 118.2 . . ?
C16 C17 Nd1 72.5(6) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 Nd1 78.4(6) . . ?
C18 C17 C16 123.4(10) . . ?
C18 C17 H17 118.2 . . ?
N1 C21 H21A 108.1 . . ?
N1 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 N1 117.0(13) . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 108.3 . . ?
N1 C23 H23B 108.3 . . ?
N1 C23 C24 116.1(10) . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C25 Nd2 126.2(6) . . ?
C37 C25 Nd2 73.0(6) . . ?
C37 C25 Si1 127.9(8) . . ?
C26 C25 Nd2 74.5(7) . . ?
C26 C25 Si1 129.9(9) . . ?
C26 C25 C37 100.7(10) . . ?
C25 C37 Nd2 75.3(5) . . ?
C36 C37 Nd2 110.2(7) . . ?
C36 C37 C25 130.4(10) . . ?
C36 C37 C32 118.0(9) . . ?
C32 C37 Nd2 77.6(6) . . ?
C32 C37 C25 111.4(9) . . ?
C37 C36 H36 121.1 . . ?
C35 C36 C37 117.8(11) . . ?
C35 C36 H36 121.1 . . ?
C36 C35 H35 118.6 . . ?
C34 C35 C36 122.7(12) . . ?
C34 C35 H35 118.6 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.1(11) . . ?
C33 C34 H34 119.9 . . ?
C34 C33 H33 120.6 . . ?
C32 C33 C34 118.8(10) . . ?
C32 C33 H33 120.6 . . ?
C37 C32 Nd2 72.0(5) . . ?
C37 C32 C31 108.6(9) . . ?
C33 C32 Nd2 116.7(7) . . ?
C33 C32 C37 122.4(10) . . ?
C33 C32 C31 128.8(10) . . ?
C31 C32 Nd2 74.0(6) . . ?
C32 C31 Nd2 75.2(6) . . ?
C30 C31 Nd2 117.3(8) . . ?
C30 C31 C32 133.4(12) . . ?
C30 C31 C26 123.7(12) . . ?
C26 C31 Nd2 73.6(7) . . ?
C26 C31 C32 102.9(9) . . ?
C31 C30 H30 120.6 . . ?
C31 C30 C29 118.8(12) . . ?
C29 C30 H30 120.6 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.4(12) . . ?
C28 C29 H29 119.8 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.3(13) . . ?
C27 C28 H28 119.8 . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 121.1(12) . . ?
C26 C27 H27 119.5 . . ?
C25 C26 Nd2 74.8(6) . . ?
C25 C26 C27 128.3(12) . . ?
C31 C26 Nd2 75.9(7) . . ?
C31 C26 C25 116.1(10) . . ?
C31 C26 C27 115.5(11) . . ?
C27 C26 Nd2 120.2(8) . . ?
Si2 C40 Nd2 126.1(5) . . ?
C44 C40 Nd2 73.0(6) . . ?
C44 C40 Si2 122.0(7) . . ?
C41 C40 Nd2 74.8(6) . . ?
C41 C40 Si2 124.9(8) . . ?
C41 C40 C44 112.7(9) . . ?
Nd2 C44 H44 117.5 . . ?
C40 C44 Nd2 76.4(6) . . ?
C40 C44 H44 117.5 . . ?
C43 C44 Nd2 78.8(6) . . ?
C43 C44 C40 125.0(9) . . ?
C43 C44 H44 117.5 . . ?
Nd2 C43 H43 119.0 . . ?
C44 C43 Nd2 71.8(6) . . ?
C44 C43 H43 119.0 . . ?
C44 C43 B2 121.9(10) . . ?
B2 C43 Nd2 84.4(6) . . ?
B2 C43 H43 119.0 . . ?
N2 B2 Nd2 136.5(8) . . ?
N2 B2 C43 125.2(11) . . ?
N2 B2 C42 122.5(11) . . ?
C43 B2 Nd2 66.5(6) . . ?
C43 B2 C42 112.2(9) . . ?
C42 B2 Nd2 67.5(6) . . ?
Nd2 C42 H42 120.1 . . ?
B2 C42 Nd2 82.8(7) . . ?
B2 C42 H42 120.1 . . ?
C41 C42 Nd2 72.1(6) . . ?
C41 C42 B2 119.6(10) . . ?
C41 C42 H42 120.1 . . ?
Nd2 C41 H41 116.4 . . ?
C40 C41 Nd2 75.6(6) . . ?
C40 C41 H41 116.4 . . ?
C42 C41 Nd2 78.8(7) . . ?
C42 C41 C40 127.0(10) . . ?
C42 C41 H41 116.4 . . ?
N2 C47 H47A 108.3 . . ?
N2 C47 H47B 108.3 . . ?
N2 C47 C48 116.1(14) . . ?
H47A C47 H47B 107.4 . . ?
C48 C47 H47A 108.3 . . ?
C48 C47 H47B 108.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C45 H45A 109.3 . . ?
N2 C45 H45B 109.3 . . ?
N2 C45 C46 111.8(10) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C1 Nd1 123.9(4) . . ?
C2 C1 Nd1 78.7(6) . . ?
C2 C1 Si2 123.8(8) . . ?
C2 C1 C13 108.5(9) . . ?
C13 C1 Nd1 72.6(6) . . ?
C13 C1 Si2 126.8(8) . . ?
C1 C2 Nd1 71.7(5) . . ?
C1 C2 C3 133.7(10) . . ?
C3 C2 Nd1 119.6(7) . . ?
C7 C2 Nd1 75.2(6) . . ?
C7 C2 C1 107.3(9) . . ?
C7 C2 C3 119.0(10) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.1(11) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 118.4 . . ?
C3 C4 C5 123.2(12) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(12) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.9(11) . . ?
C7 C6 H6 120.6 . . ?
C2 C7 Nd1 75.8(6) . . ?
C2 C7 C6 120.2(10) . . ?
C6 C7 Nd1 113.5(7) . . ?
C8 C7 Nd1 69.7(6) . . ?
C8 C7 C2 110.6(9) . . ?
C8 C7 C6 128.4(10) . . ?
C7 C8 Nd1 81.0(6) . . ?
C7 C8 C9 136.2(10) . . ?
C7 C8 C13 106.3(9) . . ?
C9 C8 Nd1 118.5(8) . . ?
C9 C8 C13 116.4(11) . . ?
C13 C8 Nd1 74.2(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(11) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(11) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.4(12) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(11) . . ?
C13 C12 H12 120.0 . . ?
C1 C13 Nd1 76.9(6) . . ?
C1 C13 C8 107.1(10) . . ?
C8 C13 Nd1 73.9(6) . . ?
C12 C13 Nd1 110.3(6) . . ?
C12 C13 C1 134.0(10) . . ?
C12 C13 C8 118.7(10) . . ?
Nd1 C57 Nd2 97.4(4) . . ?
C58 C57 Nd1 126.3(9) . . ?
C58 C57 Nd2 136.2(9) . . ?
C57 C58 C59 177.4(12) . . ?
C60 C59 C58 120.6(12) . . ?
C60 C59 C64 116.8(12) . . ?
C64 C59 C58 122.6(11) . . ?
C59 C60 H60 119.1 . . ?
C59 C60 C61 121.8(14) . . ?
C61 C60 H60 119.1 . . ?
C60 C61 H61 120.8 . . ?
C62 C61 C60 118.3(13) . . ?
C62 C61 H61 120.8 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.3(13) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.8(13) . . ?
C64 C63 H63 120.1 . . ?
C59 C64 H64 118.5 . . ?
C63 C64 C59 122.9(13) . . ?
C63 C64 H64 118.5 . . ?
Nd1 C49 Nd2 97.1(4) . . ?
C50 C49 Nd1 139.9(8) . . ?
C50 C49 Nd2 122.6(8) . . ?
C49 C50 C51 176.0(11) . . ?
C52 C51 C50 120.8(11) . . ?
C52 C51 C56 117.6(12) . . ?
C56 C51 C50 121.7(12) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 C51 118.7(14) . . ?
C53 C52 H52 120.7 . . ?
C52 C53 H53 119.0 . . ?
C54 C53 C52 122.1(15) . . ?
C54 C53 H53 119.0 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.4(14) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.5(15) . . ?
C56 C55 H55 119.3 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.7(14) . . ?
C55 C56 H56 119.6 . . ?

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
Nd1 C16 C20 C19 -65.4(10) . . . . ?
Nd1 C16 C17 C18 62.6(10) . . . . ?
Nd1 C20 C19 B1 -68.4(9) . . . . ?
Nd1 C19 B1 N1 130.3(10) . . . . ?
Nd1 C19 B1 C18 -52.2(8) . . . . ?
Nd1 B1 C18 C17 -66.4(9) . . . . ?
Nd1 C18 C17 C16 -59.8(10) . . . . ?
Nd1 C1 C2 C3 113.8(12) . . . . ?
Nd1 C1 C2 C7 -67.4(7) . . . . ?
Nd1 C1 C13 C8 68.4(7) . . . . ?
Nd1 C1 C13 C12 -105.7(12) . . . . ?
Nd1 C2 C3 C4 -82.8(12) . . . . ?
Nd1 C2 C7 C6 109.2(9) . . . . ?
Nd1 C2 C7 C8 -61.5(8) . . . . ?
Nd1 C7 C8 C9 122.3(16) . . . . ?
Nd1 C7 C8 C13 -70.6(7) . . . . ?
Nd1 C8 C9 C10 -79.0(13) . . . . ?
Nd1 C8 C13 C1 -70.4(7) . . . . ?
Nd1 C8 C13 C12 104.7(9) . . . . ?
Nd2 C25 C37 C36 104.2(11) . . . . ?
Nd2 C25 C37 C32 -70.0(7) . . . . ?
Nd2 C25 C26 C31 65.6(10) . . . . ?
Nd2 C25 C26 C27 -116.8(13) . . . . ?
Nd2 C37 C36 C35 -89.5(10) . . . . ?
Nd2 C37 C32 C33 110.7(9) . . . . ?
Nd2 C37 C32 C31 -65.4(7) . . . . ?
Nd2 C32 C31 C30 113.8(14) . . . . ?
Nd2 C32 C31 C26 -68.8(8) . . . . ?
Nd2 C31 C30 C29 -93.0(14) . . . . ?
Nd2 C31 C26 C25 -65.0(9) . . . . ?
Nd2 C31 C26 C27 117.1(10) . . . . ?
Nd2 C40 C44 C43 -65.6(10) . . . . ?
Nd2 C40 C41 C42 63.5(10) . . . . ?
Nd2 C44 C43 B2 -71.1(10) . . . . ?
Nd2 C43 B2 N2 131.5(11) . . . . ?
Nd2 C43 B2 C42 -51.1(9) . . . . ?
Nd2 B2 C42 C41 -64.6(9) . . . . ?
Nd2 C42 C41 C40 -62.1(10) . . . . ?
Si1 C16 C20 Nd1 -123.6(7) . . . . ?
Si1 C16 C20 C19 171.0(9) . . . . ?
Si1 C16 C17 Nd1 123.7(7) . . . . ?
Si1 C16 C17 C18 -173.7(8) . . . . ?
Si1 C25 C37 Nd2 -123.0(9) . . . . ?
Si1 C25 C37 C36 -18.8(17) . . . . ?
Si1 C25 C37 C32 167.0(8) . . . . ?
Si1 C25 C26 Nd2 124.5(10) . . . . ?
Si1 C25 C26 C31 -169.9(9) . . . . ?
Si1 C25 C26 C27 7.8(19) . . . . ?
Si2 C40 C44 Nd2 -122.4(8) . . . . ?
Si2 C40 C44 C43 172.0(8) . . . . ?
Si2 C40 C41 Nd2 123.7(8) . . . . ?
Si2 C40 C41 C42 -172.8(9) . . . . ?
Si2 C1 C2 Nd1 -123.5(7) . . . . ?
Si2 C1 C2 C3 -9.6(16) . . . . ?
Si2 C1 C2 C7 169.1(7) . . . . ?
Si2 C1 C13 Nd1 119.7(7) . . . . ?
Si2 C1 C13 C8 -171.9(8) . . . . ?
Si2 C1 C13 C12 14.1(17) . . . . ?
N1 B1 C18 Nd1 -129.7(9) . . . . ?
N1 B1 C18 C17 163.9(10) . . . . ?
N2 B2 C42 Nd2 -131.9(11) . . . . ?
N2 B2 C42 C41 163.5(11) . . . . ?
C16 Si1 C25 Nd2 24.1(8) . . . . ?
C16 Si1 C25 C37 120.5(9) . . . . ?
C16 Si1 C25 C26 -76.2(12) . . . . ?
C16 C20 C19 Nd1 61.8(10) . . . . ?
C16 C20 C19 B1 -6.6(17) . . . . ?
C20 C16 C17 Nd1 -68.0(9) . . . . ?
C20 C16 C17 C18 -5.5(17) . . . . ?
C20 C19 B1 Nd1 63.7(9) . . . . ?
C20 C19 B1 N1 -165.9(10) . . . . ?
C20 C19 B1 C18 11.5(14) . . . . ?
C19 B1 C18 Nd1 52.7(8) . . . . ?
C19 B1 C18 C17 -13.7(14) . . . . ?
B1 N1 C21 C22 110.2(15) . . . . ?
B1 N1 C23 C24 -83.2(14) . . . . ?
B1 C18 C17 Nd1 71.3(9) . . . . ?
B1 C18 C17 C16 11.5(16) . . . . ?
C17 C16 C20 Nd1 68.2(9) . . . . ?
C17 C16 C20 C19 2.8(17) . . . . ?
C21 N1 B1 Nd1 92.5(12) . . . . ?
C21 N1 B1 C19 -1.0(16) . . . . ?
C21 N1 B1 C18 -178.2(10) . . . . ?
C21 N1 C23 C24 96.5(13) . . . . ?
C23 N1 B1 Nd1 -87.8(13) . . . . ?
C23 N1 B1 C19 178.7(10) . . . . ?
C23 N1 B1 C18 1.5(15) . . . . ?
C23 N1 C21 C22 -69.5(15) . . . . ?
C39 Si1 C25 Nd2 -99.7(7) . . . . ?
C39 Si1 C25 C37 -3.3(12) . . . . ?
C39 Si1 C25 C26 160.0(11) . . . . ?
C38 Si1 C25 Nd2 143.0(7) . . . . ?
C38 Si1 C25 C37 -120.7(11) . . . . ?
C38 Si1 C25 C26 42.7(13) . . . . ?
C25 C37 C36 C35 -177.1(11) . . . . ?
C25 C37 C32 Nd2 68.6(7) . . . . ?
C25 C37 C32 C33 179.3(9) . . . . ?
C25 C37 C32 C31 3.2(11) . . . . ?
C37 C25 C26 Nd2 -68.8(6) . . . . ?
C37 C25 C26 C31 -3.2(13) . . . . ?
C37 C25 C26 C27 174.4(12) . . . . ?
C37 C36 C35 C34 0.1(17) . . . . ?
C37 C32 C31 Nd2 64.1(7) . . . . ?
C37 C32 C31 C30 177.9(13) . . . . ?
C37 C32 C31 C26 -4.7(11) . . . . ?
C36 C37 C32 Nd2 -106.5(9) . . . . ?
C36 C37 C32 C33 4.2(14) . . . . ?
C36 C37 C32 C31 -171.9(9) . . . . ?
C36 C35 C34 C33 2.0(18) . . . . ?
C35 C34 C33 C32 -1.0(17) . . . . ?
C34 C33 C32 Nd2 82.7(11) . . . . ?
C34 C33 C32 C37 -2.1(15) . . . . ?
C34 C33 C32 C31 173.1(10) . . . . ?
C33 C32 C31 Nd2 -111.7(11) . . . . ?
C33 C32 C31 C30 2(2) . . . . ?
C33 C32 C31 C26 179.5(10) . . . . ?
C32 C37 C36 C35 -3.1(15) . . . . ?
C32 C31 C30 C29 171.7(13) . . . . ?
C32 C31 C26 Nd2 70.1(7) . . . . ?
C32 C31 C26 C25 5.1(14) . . . . ?
C32 C31 C26 C27 -172.9(10) . . . . ?
C31 C30 C29 C28 4(2) . . . . ?
C30 C31 C26 Nd2 -112.2(12) . . . . ?
C30 C31 C26 C25 -177.2(12) . . . . ?
C30 C31 C26 C27 4.8(18) . . . . ?
C30 C29 C28 C27 -4(2) . . . . ?
C29 C28 C27 C26 3(2) . . . . ?
C28 C27 C26 Nd2 84.3(13) . . . . ?
C28 C27 C26 C25 178.6(13) . . . . ?
C28 C27 C26 C31 -3.8(18) . . . . ?
C26 C25 C37 Nd2 69.9(7) . . . . ?
C26 C25 C37 C36 174.2(11) . . . . ?
C26 C25 C37 C32 -0.1(11) . . . . ?
C26 C31 C30 C29 -5(2) . . . . ?
C40 Si2 C1 Nd1 -26.0(8) . . . . ?
C40 Si2 C1 C2 73.6(9) . . . . ?
C40 Si2 C1 C13 -119.1(9) . . . . ?
C40 C44 C43 Nd2 64.4(10) . . . . ?
C40 C44 C43 B2 -6.7(16) . . . . ?
C44 C40 C41 Nd2 -63.8(8) . . . . ?
C44 C40 C41 C42 -0.3(16) . . . . ?
C44 C43 B2 Nd2 64.6(9) . . . . ?
C44 C43 B2 N2 -164.0(11) . . . . ?
C44 C43 B2 C42 13.4(15) . . . . ?
C43 B2 C42 Nd2 50.6(9) . . . . ?
C43 B2 C42 C41 -14.0(15) . . . . ?
B2 N2 C47 C48 -113.8(17) . . . . ?
B2 N2 C45 C46 86.0(15) . . . . ?
B2 C42 C41 Nd2 70.4(10) . . . . ?
B2 C42 C41 C40 8.3(17) . . . . ?
C41 C40 C44 Nd2 64.9(8) . . . . ?
C41 C40 C44 C43 -0.7(15) . . . . ?
C47 N2 B2 Nd2 -90.1(17) . . . . ?
C47 N2 B2 C43 177.9(13) . . . . ?
C47 N2 B2 C42 0.7(19) . . . . ?
C47 N2 C45 C46 -97.2(15) . . . . ?
C45 N2 B2 Nd2 86.4(14) . . . . ?
C45 N2 B2 C43 -5.7(17) . . . . ?
C45 N2 B2 C42 177.2(10) . . . . ?
C45 N2 C47 C48 69.6(18) . . . . ?
C14 Si2 C40 Nd2 142.5(7) . . . . ?
C14 Si2 C40 C44 -125.8(10) . . . . ?
C14 Si2 C40 C41 46.1(11) . . . . ?
C14 Si2 C1 Nd1 -145.2(7) . . . . ?
C14 Si2 C1 C2 -45.5(10) . . . . ?
C14 Si2 C1 C13 121.8(10) . . . . ?
C15 Si2 C40 Nd2 -103.1(7) . . . . ?
C15 Si2 C40 C44 -11.4(11) . . . . ?
C15 Si2 C40 C41 160.4(10) . . . . ?
C15 Si2 C1 Nd1 99.1(7) . . . . ?
C15 Si2 C1 C2 -161.3(9) . . . . ?
C15 Si2 C1 C13 6.0(11) . . . . ?
C1 Si2 C40 Nd2 23.3(8) . . . . ?
C1 Si2 C40 C44 115.0(9) . . . . ?
C1 Si2 C40 C41 -73.2(11) . . . . ?
C1 C2 C3 C4 -175.3(11) . . . . ?
C1 C2 C7 Nd1 65.0(7) . . . . ?
C1 C2 C7 C6 174.2(9) . . . . ?
C1 C2 C7 C8 3.6(12) . . . . ?
C2 C1 C13 Nd1 -71.3(7) . . . . ?
C2 C1 C13 C8 -3.0(11) . . . . ?
C2 C1 C13 C12 -177.0(11) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C2 C7 C8 Nd1 65.2(8) . . . . ?
C2 C7 C8 C9 -172.5(14) . . . . ?
C2 C7 C8 C13 -5.4(13) . . . . ?
C3 C2 C7 Nd1 -116.0(9) . . . . ?
C3 C2 C7 C6 -6.8(15) . . . . ?
C3 C2 C7 C8 -177.4(10) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C7 -1.6(18) . . . . ?
C5 C6 C7 Nd1 91.3(11) . . . . ?
C5 C6 C7 C2 4.6(16) . . . . ?
C5 C6 C7 C8 173.4(12) . . . . ?
C6 C7 C8 Nd1 -104.5(11) . . . . ?
C6 C7 C8 C9 18(2) . . . . ?
C6 C7 C8 C13 -175.0(10) . . . . ?
C7 C2 C3 C4 6.1(16) . . . . ?
C7 C8 C9 C10 172.9(14) . . . . ?
C7 C8 C13 Nd1 75.4(8) . . . . ?
C7 C8 C13 C1 5.1(12) . . . . ?
C7 C8 C13 C12 -179.8(9) . . . . ?
C8 C9 C10 C11 -0.8(19) . . . . ?
C9 C8 C13 Nd1 -114.5(11) . . . . ?
C9 C8 C13 C1 175.2(10) . . . . ?
C9 C8 C13 C12 -9.7(16) . . . . ?
C9 C10 C11 C12 -2.3(19) . . . . ?
C10 C11 C12 C13 -1.1(17) . . . . ?
C11 C12 C13 Nd1 89.5(10) . . . . ?
C11 C12 C13 C1 -179.3(11) . . . . ?
C11 C12 C13 C8 7.2(15) . . . . ?
C13 C1 C2 Nd1 67.2(7) . . . . ?
C13 C1 C2 C3 -179.0(11) . . . . ?
C13 C1 C2 C7 -0.2(11) . . . . ?
C13 C8 C9 C10 6.7(18) . . . . ?
C58 C59 C60 C61 179.9(12) . . . . ?
C58 C59 C64 C63 -178.3(12) . . . . ?
C59 C60 C61 C62 0(2) . . . . ?
C60 C59 C64 C63 1(2) . . . . ?
C60 C61 C62 C63 -2(2) . . . . ?
C61 C62 C63 C64 3(2) . . . . ?
C62 C63 C64 C59 -3(2) . . . . ?
C64 C59 C60 C61 1(2) . . . . ?
C50 C51 C52 C53 -179.9(14) . . . . ?
C50 C51 C56 C55 179.3(12) . . . . ?
C51 C52 C53 C54 0(3) . . . . ?
C52 C51 C56 C55 1(2) . . . . ?
C52 C53 C54 C55 2(3) . . . . ?
C53 C54 C55 C56 -3(2) . . . . ?
C54 C55 C56 C51 2(2) . . . . ?
C56 C51 C52 C53 -1(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.139 -0.121 0.249 1051.6 0.0 ?
2 0.491 -0.352 0.749 1051.6 0.0 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;

;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(3)
2 0.48(3)

####################################################################### 
# 
# 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_3-La
_database_code_depnum_ccdc_archive 'CCDC 1518450'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_audit_creation_date             2016-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H37 B La N O Si'
_chemical_formula_sum            'C28 H37 B La N O Si'
_chemical_formula_weight         581.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   17.463(3)
_cell_length_b                   17.602(3)
_cell_length_c                   19.082(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.818(3)
_cell_angle_gamma                90
_cell_volume                     5366.1(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2766
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.783
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8015.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_unetI/netI     0.1342
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26126
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.510
_diffrn_reflns_theta_min         1.721
_diffrn_ambient_temperature      140.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4831
_reflns_number_total             8162
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.433
_refine_diff_density_min         -2.001
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         8162
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All La(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C24 = C23'-C24'
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim C23 \\sim C24 \\sim C23' \\sim C24': within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
C22 \\sim C21: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
4. Others
 Fixed Sof: C23(0.5) H23A(0.5) H23B(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 H24C(0.5) C23'(0.5) H23C(0.5) H23D(0.5) C24'(0.5) H24D(0.5) H24E(0.5) H24F(0.5)
5.a Riding coordinates:
 La1(H,HA)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C23'(H23C,H23D), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B)
5.c Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C24'(H24D,H24E,H24F)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20)
5.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.92605(2) 0.18941(2) 0.80292(2) 0.01954(8) Uani 1 1 d . . . . .
H H 1.0000 0.1301 0.7500 0.023 Uiso 1 2 d RS T P . .
HA H 1.0000 0.2545 0.7500 0.023 Uiso 1 2 d RS T P . .
N1 N 1.0622(4) 0.2940(3) 0.4921(3) 0.0491(12) Uani 1 1 d . U . . .
O1 O 0.8651(3) 0.3227(2) 0.7754(2) 0.0393(10) Uani 1 1 d . . . . .
Si1 Si 0.83733(9) 0.08226(7) 0.59413(7) 0.0208(3) Uani 1 1 d . . . . .
B1 B 1.0179(5) 0.2469(3) 0.5259(3) 0.0297(15) Uani 1 1 d . . . . .
C1 C 0.8165(3) 0.1014(3) 0.6808(2) 0.0206(10) Uani 1 1 d . . . . .
C2 C 0.7582(3) 0.1557(3) 0.6873(3) 0.0226(11) Uani 1 1 d . . . . .
C3 C 0.7134(3) 0.2162(3) 0.6379(3) 0.0272(12) Uani 1 1 d . . . . .
H3 H 0.7206 0.2259 0.5920 0.033 Uiso 1 1 calc R . . . .
C4 C 0.6603(4) 0.2597(3) 0.6567(3) 0.0339(13) Uani 1 1 d . . . . .
H4 H 0.6296 0.2989 0.6227 0.041 Uiso 1 1 calc R . . . .
C5 C 0.6495(4) 0.2483(3) 0.7256(3) 0.0402(15) Uani 1 1 d . . . . .
H5 H 0.6121 0.2797 0.7374 0.048 Uiso 1 1 calc R . . . .
C6 C 0.6930(3) 0.1919(3) 0.7755(3) 0.0321(12) Uani 1 1 d . . . . .
H6 H 0.6867 0.1848 0.8223 0.039 Uiso 1 1 calc R . . . .
C7 C 0.7471(3) 0.1450(3) 0.7567(2) 0.0231(11) Uani 1 1 d . . . . .
C8 C 0.7961(3) 0.0797(3) 0.7943(2) 0.0214(10) Uani 1 1 d . . . . .
C9 C 0.8042(4) 0.0401(3) 0.8613(3) 0.0271(12) Uani 1 1 d . . . . .
H9 H 0.7754 0.0572 0.8912 0.033 Uiso 1 1 calc R . . . .
C10 C 0.8539(4) -0.0229(3) 0.8827(3) 0.0310(13) Uani 1 1 d . . . . .
H10 H 0.8585 -0.0507 0.9269 0.037 Uiso 1 1 calc R . . . .
C11 C 0.8982(3) -0.0468(3) 0.8397(3) 0.0277(12) Uani 1 1 d . . . . .
H11 H 0.9339 -0.0897 0.8567 0.033 Uiso 1 1 calc R . . . .
C12 C 0.8922(3) -0.0107(3) 0.7743(3) 0.0226(11) Uani 1 1 d . . . . .
H12 H 0.9236 -0.0280 0.7467 0.027 Uiso 1 1 calc R . . . .
C13 C 0.8378(3) 0.0534(3) 0.7478(2) 0.0203(10) Uani 1 1 d . . . . .
C14 C 0.7359(3) 0.0943(3) 0.5081(2) 0.0301(12) Uani 1 1 d . . . . .
H14A H 0.6901 0.0730 0.5191 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.7391 0.0678 0.4643 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.7256 0.1485 0.4962 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.8679(4) -0.0195(3) 0.5920(3) 0.0288(12) Uani 1 1 d . . . . .
H15A H 0.9254 -0.0273 0.6296 0.043 Uiso 1 1 calc GR . . . .
H15B H 0.8643 -0.0321 0.5407 0.043 Uiso 1 1 calc GR . . . .
H15C H 0.8299 -0.0525 0.6045 0.043 Uiso 1 1 calc GR . . . .
C16 C 0.9164(3) 0.1449(3) 0.5799(2) 0.0209(11) Uani 1 1 d . . . . .
C17 C 0.9789(3) 0.1164(3) 0.5571(2) 0.0216(11) Uani 1 1 d . . . . .
H17 H 0.9853 0.0629 0.5568 0.026 Uiso 1 1 calc R . . . .
C18 C 1.0313(4) 0.1604(3) 0.5355(2) 0.0258(11) Uani 1 1 d . . . . .
H18 H 1.0756 0.1371 0.5266 0.031 Uiso 1 1 calc R . . . .
C19 C 0.9564(4) 0.2754(3) 0.5579(3) 0.0275(12) Uani 1 1 d . . . . .
H19 H 0.9503 0.3286 0.5629 0.033 Uiso 1 1 calc R . . . .
C20 C 0.9094(3) 0.2257(3) 0.5797(2) 0.0247(11) Uani 1 1 d . . . . .
H20 H 0.8692 0.2467 0.5959 0.030 Uiso 1 1 calc R . . . .
C21 C 1.1306(6) 0.2607(4) 0.4712(5) 0.076(2) Uani 1 1 d . U . . .
H21A H 1.1697 0.3014 0.4710 0.091 Uiso 1 1 calc R . . . .
H21B H 1.1627 0.2221 0.5096 0.091 Uiso 1 1 calc R . . . .
C22 C 1.0927(6) 0.2260(4) 0.3959(5) 0.078(2) Uani 1 1 d . U . . .
H22A H 1.0534 0.1864 0.3963 0.117 Uiso 1 1 calc GR . . . .
H22B H 1.1364 0.2034 0.3827 0.117 Uiso 1 1 calc GR . . . .
H22C H 1.0626 0.2648 0.3579 0.117 Uiso 1 1 calc GR . . . .
C23 C 1.0578(10) 0.3768(7) 0.4863(6) 0.0498(13) Uani 0.5 1 d D U . A 1
H23A H 1.1144 0.3988 0.5133 0.060 Uiso 0.5 1 calc R . . A 1
H23B H 1.0213 0.3966 0.5106 0.060 Uiso 0.5 1 calc R . . A 1
C24 C 1.0220(10) 0.3997(7) 0.4006(6) 0.0510(14) Uani 0.5 1 d D U . A 1
H24A H 1.0189 0.4552 0.3963 0.076 Uiso 0.5 1 calc R . . A 1
H24B H 1.0586 0.3803 0.3770 0.076 Uiso 0.5 1 calc R . . A 1
H24C H 0.9659 0.3781 0.3743 0.076 Uiso 0.5 1 calc R . . A 1
C23' C 1.0193(9) 0.3698(7) 0.4552(8) 0.0501(13) Uani 0.5 1 d D U . A 2
H23C H 0.9790 0.3608 0.4018 0.060 Uiso 0.5 1 calc R . . A 2
H23D H 0.9883 0.3909 0.4842 0.060 Uiso 0.5 1 calc R . . A 2
C24' C 1.0847(9) 0.4246(7) 0.4561(7) 0.0521(14) Uani 0.5 1 d D U . A 2
H24D H 1.0582 0.4726 0.4329 0.078 Uiso 0.5 1 calc R . . A 2
H24E H 1.1241 0.4336 0.5091 0.078 Uiso 0.5 1 calc R . . A 2
H24F H 1.1148 0.4035 0.4269 0.078 Uiso 0.5 1 calc R . . A 2
C25 C 0.8666(4) 0.3757(3) 0.7177(3) 0.0456(17) Uani 1 1 d . . . . .
H25A H 0.8108 0.3798 0.6748 0.055 Uiso 1 1 calc R . . . .
H25B H 0.9079 0.3599 0.6971 0.055 Uiso 1 1 calc R . . . .
C26 C 0.8917(4) 0.4497(3) 0.7607(3) 0.0472(16) Uani 1 1 d . . . . .
H26A H 0.8650 0.4931 0.7266 0.057 Uiso 1 1 calc R . . . .
H26B H 0.9532 0.4563 0.7818 0.057 Uiso 1 1 calc R . . . .
C27 C 0.8616(5) 0.4440(3) 0.8242(4) 0.0536(18) Uani 1 1 d . . . . .
H27A H 0.9083 0.4526 0.8746 0.064 Uiso 1 1 calc R . . . .
H27B H 0.8172 0.4820 0.8171 0.064 Uiso 1 1 calc R . . . .
C28 C 0.8280(4) 0.3647(3) 0.8189(3) 0.0439(16) Uani 1 1 d . . . . .
H28A H 0.8442 0.3424 0.8705 0.053 Uiso 1 1 calc R . . . .
H28B H 0.7661 0.3645 0.7923 0.053 Uiso 1 1 calc R . . . .


_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 H 2.1980 . ?
La1 HA 2.2479 . ?
La1 O1 2.542(4) . ?
La1 B1 3.173(5) 2_756 ?
La1 C1 2.809(5) . ?
La1 C2 2.930(5) . ?
La1 C7 2.989(5) . ?
La1 C8 2.934(5) . ?
La1 C13 2.811(5) . ?
La1 C16 2.866(5) 2_756 ?
La1 C17 2.820(4) 2_756 ?
La1 C18 2.909(4) 2_756 ?
La1 C19 3.026(5) 2_756 ?
La1 C20 2.913(5) 2_756 ?
N1 B1 1.450(8) . ?
N1 C21 1.521(9) . ?
N1 C23 1.462(13) . ?
N1 C23' 1.554(14) . ?
O1 C25 1.453(6) . ?
O1 C28 1.446(7) . ?
Si1 C1 1.861(5) . ?
Si1 C14 1.878(5) . ?
Si1 C15 1.875(5) . ?
Si1 C16 1.871(5) . ?
B1 La1 3.173(5) 2_756 ?
B1 C18 1.541(8) . ?
B1 C19 1.519(8) . ?
C1 C2 1.439(7) . ?
C1 C13 1.451(6) . ?
C2 C3 1.428(7) . ?
C2 C7 1.426(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.358(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(7) . ?
C7 C8 1.440(7) . ?
C8 C9 1.412(6) . ?
C8 C13 1.433(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.429(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 La1 2.866(5) 2_756 ?
C16 C17 1.420(7) . ?
C16 C20 1.426(6) . ?
C17 La1 2.820(4) 2_756 ?
C17 H17 0.9500 . ?
C17 C18 1.381(7) . ?
C18 La1 2.909(4) 2_756 ?
C18 H18 0.9500 . ?
C19 La1 3.026(5) 2_756 ?
C19 H19 0.9500 . ?
C19 C20 1.375(7) . ?
C20 La1 2.913(5) 2_756 ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.452(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.550(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C23' C24' 1.488(14) . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.507(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.507(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.503(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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
H La1 HA 59.0 . . ?
O1 La1 H 128.2 . . ?
O1 La1 HA 72.9 . . ?
O1 La1 B1 81.23(14) . 2_756 ?
O1 La1 C1 104.46(13) . . ?
O1 La1 C2 79.80(13) . . ?
O1 La1 C7 83.09(14) . . ?
O1 La1 C8 110.24(14) . . ?
O1 La1 C13 126.03(14) . . ?
O1 La1 C16 127.10(13) . 2_756 ?
O1 La1 C17 130.77(13) . 2_756 ?
O1 La1 C18 106.73(13) . 2_756 ?
O1 La1 C19 78.38(13) . 2_756 ?
O1 La1 C20 99.06(14) . 2_756 ?
B1 La1 H 129.1 2_756 . ?
B1 La1 HA 107.8 2_756 . ?
C1 La1 H 71.7 . . ?
C1 La1 HA 103.3 . . ?
C1 La1 B1 148.60(16) . 2_756 ?
C1 La1 C2 28.95(13) . . ?
C1 La1 C7 47.97(13) . . ?
C1 La1 C8 48.57(13) . . ?
C1 La1 C13 29.92(12) . . ?
C1 La1 C16 127.89(13) . 2_756 ?
C1 La1 C17 118.52(13) . 2_756 ?
C1 La1 C18 125.42(14) . 2_756 ?
C1 La1 C19 175.94(13) . 2_756 ?
C1 La1 C20 152.70(14) . 2_756 ?
C2 La1 H 98.8 . . ?
C2 La1 HA 110.3 . . ?
C2 La1 B1 129.65(16) . 2_756 ?
C2 La1 C7 27.86(12) . . ?
C2 La1 C8 46.25(13) . . ?
C2 La1 C19 151.59(14) . 2_756 ?
C7 La1 H 118.6 . . ?
C7 La1 HA 136.3 . . ?
C7 La1 B1 103.77(16) . 2_756 ?
C7 La1 C19 130.36(13) . 2_756 ?
C8 La1 H 104.2 . . ?
C8 La1 HA 151.9 . . ?
C8 La1 B1 100.23(15) . 2_756 ?
C8 La1 C7 28.12(13) . . ?
C8 La1 C19 127.86(13) . 2_756 ?
C13 La1 H 76.0 . . ?
C13 La1 HA 126.4 . . ?
C13 La1 B1 123.44(14) . 2_756 ?
C13 La1 C2 46.82(14) . . ?
C13 La1 C7 46.92(14) . . ?
C13 La1 C8 28.78(13) . . ?
C13 La1 C16 105.52(14) . 2_756 ?
C13 La1 C17 89.44(13) . 2_756 ?
C13 La1 C18 96.53(13) . 2_756 ?
C13 La1 C19 146.03(13) . 2_756 ?
C13 La1 C20 134.08(14) . 2_756 ?
C16 La1 H 70.8 2_756 . ?
C16 La1 HA 86.8 2_756 . ?
C16 La1 B1 58.95(16) 2_756 2_756 ?
C16 La1 C2 152.30(13) 2_756 . ?
C16 La1 C7 135.96(13) 2_756 . ?
C16 La1 C8 109.95(14) 2_756 . ?
C16 La1 C18 51.01(14) 2_756 2_756 ?
C16 La1 C19 49.81(14) 2_756 2_756 ?
C16 La1 C20 28.56(13) 2_756 2_756 ?
C17 La1 H 89.3 2_756 . ?
C17 La1 HA 115.6 2_756 . ?
C17 La1 B1 49.59(15) 2_756 2_756 ?
C17 La1 C2 130.37(14) 2_756 . ?
C17 La1 C7 107.78(14) 2_756 . ?
C17 La1 C8 84.22(13) 2_756 . ?
C17 La1 C16 28.91(14) 2_756 2_756 ?
C17 La1 C18 27.83(14) 2_756 2_756 ?
C17 La1 C19 57.70(13) 2_756 2_756 ?
C17 La1 C20 49.54(14) 2_756 2_756 ?
C18 La1 H 117.2 2_756 . ?
C18 La1 HA 128.1 2_756 . ?
C18 La1 B1 28.93(15) 2_756 2_756 ?
C18 La1 C2 120.82(15) 2_756 . ?
C18 La1 C7 93.24(14) 2_756 . ?
C18 La1 C8 78.77(14) 2_756 . ?
C18 La1 C19 50.59(14) 2_756 2_756 ?
C18 La1 C20 58.16(15) 2_756 2_756 ?
C19 La1 H 109.0 2_756 . ?
C19 La1 HA 80.2 2_756 . ?
C19 La1 B1 28.24(16) 2_756 2_756 ?
C20 La1 H 82.9 2_756 . ?
C20 La1 HA 70.5 2_756 . ?
C20 La1 B1 48.72(17) 2_756 2_756 ?
C20 La1 C2 178.26(14) 2_756 . ?
C20 La1 C7 150.88(13) 2_756 . ?
C20 La1 C8 133.47(13) 2_756 . ?
C20 La1 C19 26.69(14) 2_756 2_756 ?
B1 N1 C21 120.9(5) . . ?
B1 N1 C23 125.6(7) . . ?
B1 N1 C23' 116.6(7) . . ?
C21 N1 C23' 119.8(7) . . ?
C23 N1 C21 112.7(8) . . ?
C25 O1 La1 128.0(3) . . ?
C28 O1 La1 127.0(3) . . ?
C28 O1 C25 104.8(4) . . ?
C1 Si1 C14 107.6(2) . . ?
C1 Si1 C15 110.6(2) . . ?
C1 Si1 C16 116.3(2) . . ?
C15 Si1 C14 105.4(2) . . ?
C16 Si1 C14 107.3(2) . . ?
C16 Si1 C15 109.1(2) . . ?
N1 B1 La1 129.9(4) . 2_756 ?
N1 B1 C18 122.4(5) . . ?
N1 B1 C19 125.5(5) . . ?
C18 B1 La1 66.0(2) . 2_756 ?
C19 B1 La1 70.5(3) . 2_756 ?
C19 B1 C18 112.1(5) . . ?
Si1 C1 La1 121.7(2) . . ?
C2 C1 La1 80.2(3) . . ?
C2 C1 Si1 126.6(3) . . ?
C2 C1 C13 104.4(4) . . ?
C13 C1 La1 75.1(2) . . ?
C13 C1 Si1 127.3(3) . . ?
C1 C2 La1 70.9(3) . . ?
C3 C2 La1 117.5(3) . . ?
C3 C2 C1 131.0(4) . . ?
C7 C2 La1 78.4(3) . . ?
C7 C2 C1 111.1(4) . . ?
C7 C2 C3 117.9(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.7(5) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(5) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 La1 73.8(3) . . ?
C2 C7 C8 107.0(4) . . ?
C6 C7 La1 120.0(3) . . ?
C6 C7 C2 121.1(5) . . ?
C6 C7 C8 131.9(4) . . ?
C8 C7 La1 73.8(3) . . ?
C7 C8 La1 78.1(3) . . ?
C9 C8 La1 118.7(3) . . ?
C9 C8 C7 131.8(5) . . ?
C9 C8 C13 120.7(4) . . ?
C13 C8 La1 70.8(3) . . ?
C13 C8 C7 107.4(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.6(5) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(5) . . ?
C13 C12 H12 120.5 . . ?
C1 C13 La1 75.0(3) . . ?
C8 C13 La1 80.4(3) . . ?
C8 C13 C1 110.2(4) . . ?
C12 C13 La1 110.8(3) . . ?
C12 C13 C1 131.9(4) . . ?
C12 C13 C8 117.9(4) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 La1 125.44(19) . 2_756 ?
C17 C16 La1 73.7(3) . 2_756 ?
C17 C16 Si1 122.7(4) . . ?
C17 C16 C20 115.2(5) . . ?
C20 C16 La1 77.5(3) . 2_756 ?
C20 C16 Si1 121.4(4) . . ?
La1 C17 H17 115.7 2_756 . ?
C16 C17 La1 77.4(3) . 2_756 ?
C16 C17 H17 117.4 . . ?
C18 C17 La1 79.7(3) . 2_756 ?
C18 C17 C16 125.2(5) . . ?
C18 C17 H17 117.4 . . ?
La1 C18 H18 112.8 2_756 . ?
B1 C18 La1 85.1(3) . 2_756 ?
B1 C18 H18 119.9 . . ?
C17 C18 La1 72.5(2) . 2_756 ?
C17 C18 B1 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
La1 C19 H19 117.9 2_756 . ?
B1 C19 La1 81.3(3) . 2_756 ?
B1 C19 H19 119.5 . . ?
C20 C19 La1 72.0(3) . 2_756 ?
C20 C19 B1 121.1(5) . . ?
C20 C19 H19 119.5 . . ?
La1 C20 H20 117.7 2_756 . ?
C16 C20 La1 73.9(3) . 2_756 ?
C16 C20 H20 117.5 . . ?
C19 C20 La1 81.3(3) . 2_756 ?
C19 C20 C16 125.1(5) . . ?
C19 C20 H20 117.5 . . ?
N1 C21 H21A 109.8 . . ?
N1 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 N1 109.2(8) . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.9 . . ?
N1 C23 H23B 109.9 . . ?
N1 C23 C24 109.0(9) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C23' H23C 109.9 . . ?
N1 C23' H23D 109.9 . . ?
H23C C23' H23D 108.3 . . ?
C24' C23' N1 108.9(11) . . ?
C24' C23' H23C 109.9 . . ?
C24' C23' H23D 109.9 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
O1 C25 H25A 111.1 . . ?
O1 C25 H25B 111.1 . . ?
O1 C25 C26 103.4(4) . . ?
H25A C25 H25B 109.0 . . ?
C26 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
C25 C26 H26A 110.7 . . ?
C25 C26 H26B 110.7 . . ?
C25 C26 C27 105.2(5) . . ?
H26A C26 H26B 108.8 . . ?
C27 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
C26 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 C26 105.1(5) . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
O1 C28 C27 105.1(5) . . ?
O1 C28 H28A 110.7 . . ?
O1 C28 H28B 110.7 . . ?
C27 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?

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 C25 C26 -134.4(4) . . . . ?
La1 O1 C28 C27 137.3(4) . . . . ?
La1 B1 C18 C17 66.5(4) 2_756 . . . ?
La1 B1 C19 C20 -62.8(4) 2_756 . . . ?
La1 C1 C2 C3 110.3(6) . . . . ?
La1 C1 C2 C7 -68.7(4) . . . . ?
La1 C1 C13 C8 73.6(3) . . . . ?
La1 C1 C13 C12 -104.7(5) . . . . ?
La1 C2 C3 C4 -92.9(6) . . . . ?
La1 C2 C7 C6 115.7(5) . . . . ?
La1 C2 C7 C8 -66.9(3) . . . . ?
La1 C7 C8 C9 118.1(5) . . . . ?
La1 C7 C8 C13 -65.3(3) . . . . ?
La1 C8 C9 C10 -82.3(5) . . . . ?
La1 C8 C13 C1 -70.0(3) . . . . ?
La1 C8 C13 C12 108.5(4) . . . . ?
La1 C16 C17 C18 -67.4(4) 2_756 . . . ?
La1 C16 C20 C19 66.7(5) 2_756 . . . ?
La1 C17 C18 B1 -73.3(4) 2_756 . . . ?
La1 C19 C20 C16 -63.2(5) 2_756 . . . ?
N1 B1 C18 La1 123.3(5) . . . 2_756 ?
N1 B1 C18 C17 -170.2(5) . . . . ?
N1 B1 C19 La1 -125.7(6) . . . 2_756 ?
N1 B1 C19 C20 171.5(5) . . . . ?
O1 C25 C26 C27 -27.5(7) . . . . ?
Si1 C1 C2 La1 -122.4(4) . . . . ?
Si1 C1 C2 C3 -12.1(8) . . . . ?
Si1 C1 C2 C7 168.9(4) . . . . ?
Si1 C1 C13 La1 118.7(4) . . . . ?
Si1 C1 C13 C8 -167.7(4) . . . . ?
Si1 C1 C13 C12 14.0(8) . . . . ?
Si1 C16 C17 La1 -122.0(3) . . . 2_756 ?
Si1 C16 C17 C18 170.5(4) . . . . ?
Si1 C16 C20 La1 124.1(3) . . . 2_756 ?
Si1 C16 C20 C19 -169.2(4) . . . . ?
B1 N1 C21 C22 84.3(7) . . . . ?
B1 N1 C23 C24 -118.6(11) . . . . ?
B1 N1 C23' C24' 154.5(8) . . . . ?
B1 C19 C20 La1 67.5(5) . . . 2_756 ?
B1 C19 C20 C16 4.3(8) . . . . ?
C1 Si1 C16 La1 43.6(3) . . . 2_756 ?
C1 Si1 C16 C17 136.4(4) . . . . ?
C1 Si1 C16 C20 -53.5(5) . . . . ?
C1 C2 C3 C4 179.2(5) . . . . ?
C1 C2 C7 La1 64.0(4) . . . . ?
C1 C2 C7 C6 179.7(5) . . . . ?
C1 C2 C7 C8 -2.9(6) . . . . ?
C2 C1 C13 La1 -75.5(3) . . . . ?
C2 C1 C13 C8 -1.9(5) . . . . ?
C2 C1 C13 C12 179.8(5) . . . . ?
C2 C3 C4 C5 1.7(9) . . . . ?
C2 C7 C8 La1 66.9(4) . . . . ?
C2 C7 C8 C9 -175.1(5) . . . . ?
C2 C7 C8 C13 1.6(5) . . . . ?
C3 C2 C7 La1 -115.1(4) . . . . ?
C3 C2 C7 C6 0.6(7) . . . . ?
C3 C2 C7 C8 178.0(4) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 C7 -1.2(9) . . . . ?
C5 C6 C7 La1 89.3(5) . . . . ?
C5 C6 C7 C2 1.0(8) . . . . ?
C5 C6 C7 C8 -175.7(5) . . . . ?
C6 C7 C8 La1 -116.1(6) . . . . ?
C6 C7 C8 C9 1.9(9) . . . . ?
C6 C7 C8 C13 178.6(5) . . . . ?
C7 C2 C3 C4 -1.9(8) . . . . ?
C7 C8 C9 C10 177.6(5) . . . . ?
C7 C8 C13 La1 70.2(3) . . . . ?
C7 C8 C13 C1 0.2(5) . . . . ?
C7 C8 C13 C12 178.8(4) . . . . ?
C8 C9 C10 C11 1.8(8) . . . . ?
C9 C8 C13 La1 -112.7(4) . . . . ?
C9 C8 C13 C1 177.3(4) . . . . ?
C9 C8 C13 C12 -4.1(7) . . . . ?
C9 C10 C11 C12 -2.1(8) . . . . ?
C10 C11 C12 C13 -0.8(8) . . . . ?
C11 C12 C13 La1 93.7(5) . . . . ?
C11 C12 C13 C1 -178.1(5) . . . . ?
C11 C12 C13 C8 3.8(7) . . . . ?
C13 C1 C2 La1 71.7(3) . . . . ?
C13 C1 C2 C3 -178.0(5) . . . . ?
C13 C1 C2 C7 3.0(6) . . . . ?
C13 C8 C9 C10 1.4(7) . . . . ?
C14 Si1 C1 La1 -136.6(2) . . . . ?
C14 Si1 C1 C2 -34.6(5) . . . . ?
C14 Si1 C1 C13 128.2(5) . . . . ?
C14 Si1 C16 La1 164.0(2) . . . 2_756 ?
C14 Si1 C16 C17 -103.2(4) . . . . ?
C14 Si1 C16 C20 66.9(4) . . . . ?
C15 Si1 C1 La1 108.8(3) . . . . ?
C15 Si1 C1 C2 -149.2(4) . . . . ?
C15 Si1 C1 C13 13.6(5) . . . . ?
C15 Si1 C16 La1 -82.2(3) . . . 2_756 ?
C15 Si1 C16 C17 10.5(4) . . . . ?
C15 Si1 C16 C20 -179.3(4) . . . . ?
C16 Si1 C1 La1 -16.4(3) . . . . ?
C16 Si1 C1 C2 85.7(5) . . . . ?
C16 Si1 C1 C13 -111.5(5) . . . . ?
C16 C17 C18 La1 66.3(4) . . . 2_756 ?
C16 C17 C18 B1 -7.0(7) . . . . ?
C17 C16 C20 La1 -65.1(4) . . . 2_756 ?
C17 C16 C20 C19 1.6(7) . . . . ?
C18 B1 C19 La1 52.4(4) . . . 2_756 ?
C18 B1 C19 C20 -10.4(7) . . . . ?
C19 B1 C18 La1 -54.9(4) . . . 2_756 ?
C19 B1 C18 C17 11.6(7) . . . . ?
C20 C16 C17 La1 67.3(4) . . . 2_756 ?
C20 C16 C17 C18 -0.2(7) . . . . ?
C21 N1 B1 La1 78.6(7) . . . 2_756 ?
C21 N1 B1 C18 -5.9(9) . . . . ?
C21 N1 B1 C19 172.1(6) . . . . ?
C21 N1 C23 C24 71.4(13) . . . . ?
C21 N1 C23' C24' -44.1(13) . . . . ?
C23 N1 B1 La1 -90.6(9) . . . 2_756 ?
C23 N1 B1 C18 -175.1(8) . . . . ?
C23 N1 B1 C19 2.9(11) . . . . ?
C23 N1 C21 C22 -105.2(8) . . . . ?
C23' N1 B1 La1 -120.3(7) . . . 2_756 ?
C23' N1 B1 C18 155.3(7) . . . . ?
C23' N1 B1 C19 -26.7(9) . . . . ?
C23' N1 C21 C22 -76.3(9) . . . . ?
C25 O1 C28 C27 -37.6(6) . . . . ?
C25 C26 C27 C28 5.0(7) . . . . ?
C26 C27 C28 O1 19.5(7) . . . . ?
C28 O1 C25 C26 40.5(6) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
